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 1luc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKFGNFLLTY QPPELSQTEV MKRLVNLGKA SEGCGFDTVW LLEHHFTEFG DATA SEQUENCE LLGNPYVAAA HLLGATETLN VGTAAIVLPT AHPVRQAEDV NLLDQMSKGR DATA SEQUENCE FRFGICRGLY DKDFRVFGTD MDNSRALMDC WYDLMKEGFN EGYIAADNEH DATA SEQUENCE IKFPKIQLNP SAYTQGGAPV YVVAESASTT EWAAERGLPM ILSWIINTHE DATA SEQUENCE KKAQLDLYNE VATEHGYDVT KIDHCLSYIT SVDHDSNRAK DICRNFLGHW DATA SEQUENCE YDSYVNATKI FXXXXXXXXX XXXXXXXXXX XXXXXXXXXX RIDYSYEINP DATA SEQUENCE VGTPEECIAI IQQDIDATGI DNICCGFEAN GSEEEIIASM KLFQSDVMPY DATA SEQUENCE LKEKQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.117 176.300 -0.305 0.000 1.140 1 M CA 0.000 55.184 55.300 -0.194 0.000 0.988 1 M CB 0.000 32.489 32.600 -0.184 0.000 1.302 2 K N 2.526 122.656 120.400 -0.450 0.000 2.267 2 K HA 0.862 5.182 4.320 -0.001 0.000 0.246 2 K C -1.636 174.587 176.600 -0.628 0.000 0.954 2 K CA -0.400 55.694 56.287 -0.322 0.000 0.824 2 K CB 1.791 34.239 32.500 -0.087 0.000 1.167 2 K HN 0.458 nan 8.250 nan 0.000 0.431 3 F N 0.112 120.141 119.950 0.131 0.000 2.547 3 F HA 0.504 5.030 4.527 -0.001 0.000 0.316 3 F C 0.509 176.514 175.800 0.341 0.000 1.121 3 F CA -0.746 57.388 58.000 0.225 0.000 0.911 3 F CB 2.350 41.414 39.000 0.106 0.000 1.179 3 F HN 0.563 nan 8.300 nan 0.000 0.443 4 G N 1.258 110.357 108.800 0.497 0.000 2.448 4 G HA2 0.456 4.415 3.960 -0.001 0.000 0.324 4 G HA3 0.456 4.415 3.960 -0.001 0.000 0.324 4 G C -1.760 173.186 174.900 0.078 0.000 1.203 4 G CA -0.713 44.580 45.100 0.322 0.000 0.954 4 G HN 0.488 nan 8.290 nan 0.000 0.480 5 N N 0.286 118.898 118.700 -0.147 0.000 2.407 5 N HA 0.500 5.240 4.740 -0.001 0.000 0.277 5 N C -1.441 173.980 175.510 -0.148 0.000 0.995 5 N CA -0.751 52.064 53.050 -0.392 0.000 0.903 5 N CB 0.883 38.948 38.487 -0.704 0.000 1.218 5 N HN 0.147 nan 8.380 nan 0.000 0.487 6 F N 2.926 122.875 119.950 -0.002 0.000 2.404 6 F HA 0.446 4.972 4.527 -0.001 0.000 0.345 6 F C 0.169 175.956 175.800 -0.022 0.000 1.110 6 F CA -0.570 57.448 58.000 0.031 0.000 1.130 6 F CB 0.926 39.883 39.000 -0.073 0.000 1.129 6 F HN 0.206 nan 8.300 nan 0.000 0.500 7 L N 5.245 126.609 121.223 0.235 0.000 2.319 7 L HA 0.362 4.702 4.340 -0.001 0.000 0.281 7 L C 0.534 177.475 176.870 0.119 0.000 1.005 7 L CA -0.324 54.590 54.840 0.124 0.000 0.828 7 L CB 1.744 43.853 42.059 0.084 0.000 1.227 7 L HN 0.708 nan 8.230 nan 0.000 0.415 8 L N 1.087 122.356 121.223 0.077 0.000 2.375 8 L HA 0.055 4.395 4.340 -0.001 0.000 0.215 8 L C 0.792 177.704 176.870 0.070 0.000 1.108 8 L CA 0.231 55.106 54.840 0.059 0.000 0.830 8 L CB -0.143 41.941 42.059 0.042 0.000 0.959 8 L HN 0.838 nan 8.230 nan 0.000 0.457 9 T N -0.393 114.212 114.554 0.084 0.000 4.096 9 T HA -0.280 4.070 4.350 -0.001 0.000 0.343 9 T C -0.068 174.681 174.700 0.081 0.000 0.756 9 T CA 0.653 62.792 62.100 0.066 0.000 1.914 9 T CB -2.180 66.712 68.868 0.039 0.000 1.873 9 T HN 0.371 nan 8.240 nan 0.000 0.850 10 Y N 1.696 121.994 120.300 -0.004 0.000 2.346 10 Y HA 0.413 4.962 4.550 -0.001 0.000 0.330 10 Y C 0.480 176.406 175.900 0.043 0.000 1.178 10 Y CA -1.103 56.995 58.100 -0.003 0.000 1.331 10 Y CB 0.740 39.268 38.460 0.114 0.000 1.253 10 Y HN 0.322 nan 8.280 nan 0.000 0.529 11 Q N 9.019 128.399 119.800 -0.700 0.000 2.465 11 Q HA 0.361 4.701 4.340 -0.001 0.000 0.237 11 Q C -2.618 172.764 176.000 -1.030 0.000 1.051 11 Q CA -2.444 52.981 55.803 -0.631 0.000 0.874 11 Q CB 0.775 29.337 28.738 -0.293 0.000 1.207 11 Q HN 0.463 nan 8.270 nan 0.000 0.508 12 P HA 0.172 nan 4.420 nan 0.000 0.274 12 P C -2.341 174.727 177.300 -0.387 0.000 1.246 12 P CA -1.331 61.382 63.100 -0.644 0.000 0.795 12 P CB 0.646 32.182 31.700 -0.272 0.000 1.006 13 P HA -0.186 nan 4.420 nan 0.000 0.216 13 P C 1.196 178.424 177.300 -0.120 0.000 1.150 13 P CA 1.678 64.671 63.100 -0.178 0.000 0.843 13 P CB -0.240 31.387 31.700 -0.122 0.000 0.787 14 E N -0.602 119.530 120.200 -0.113 0.000 2.511 14 E HA -0.005 4.344 4.350 -0.001 0.000 0.196 14 E C 0.407 176.974 176.600 -0.054 0.000 1.066 14 E CA 0.399 56.766 56.400 -0.056 0.000 0.871 14 E CB -0.389 29.299 29.700 -0.019 0.000 0.863 14 E HN 0.310 nan 8.360 nan 0.000 0.520 15 L N 1.278 122.451 121.223 -0.083 0.000 2.354 15 L HA 0.317 4.657 4.340 -0.001 0.000 0.269 15 L C 0.307 177.134 176.870 -0.072 0.000 1.005 15 L CA -1.102 53.698 54.840 -0.066 0.000 0.819 15 L CB 2.042 44.060 42.059 -0.068 0.000 1.311 15 L HN -0.039 nan 8.230 nan 0.000 0.423 16 S N 0.365 116.036 115.700 -0.048 0.000 2.669 16 S HA 0.232 4.702 4.470 -0.001 0.000 0.270 16 S C 0.602 175.175 174.600 -0.044 0.000 1.225 16 S CA -0.598 57.577 58.200 -0.042 0.000 0.991 16 S CB 1.491 64.675 63.200 -0.027 0.000 0.987 16 S HN 0.711 nan 8.310 nan 0.000 0.552 17 Q N 0.420 120.198 119.800 -0.036 0.000 2.096 17 Q HA -0.112 4.228 4.340 -0.001 0.000 0.204 17 Q C 2.077 178.063 176.000 -0.024 0.000 0.982 17 Q CA 2.041 57.826 55.803 -0.030 0.000 0.850 17 Q CB -0.826 27.902 28.738 -0.016 0.000 0.901 17 Q HN 0.858 nan 8.270 nan 0.000 0.422 18 T N 1.044 115.586 114.554 -0.019 0.000 2.788 18 T HA -0.160 4.190 4.350 -0.001 0.000 0.268 18 T C 1.506 176.196 174.700 -0.017 0.000 1.044 18 T CA 1.402 63.492 62.100 -0.016 0.000 1.139 18 T CB -0.107 68.753 68.868 -0.012 0.000 0.867 18 T HN 0.329 nan 8.240 nan 0.000 0.454 19 E N 0.175 120.364 120.200 -0.019 0.000 2.072 19 E HA -0.070 4.280 4.350 -0.001 0.000 0.191 19 E C 2.347 178.936 176.600 -0.018 0.000 0.985 19 E CA 0.767 57.157 56.400 -0.017 0.000 0.801 19 E CB -0.145 29.543 29.700 -0.020 0.000 0.750 19 E HN 0.213 nan 8.360 nan 0.000 0.452 20 V N 1.259 121.157 119.914 -0.027 0.000 2.287 20 V HA -0.299 3.821 4.120 -0.001 0.000 0.248 20 V C 2.258 178.344 176.094 -0.014 0.000 1.053 20 V CA 1.461 63.745 62.300 -0.026 0.000 1.027 20 V CB -0.339 31.456 31.823 -0.047 0.000 0.646 20 V HN 0.360 nan 8.190 nan 0.000 0.447 21 M N -0.318 119.272 119.600 -0.017 0.000 2.175 21 M HA -0.150 4.329 4.480 -0.001 0.000 0.264 21 M C 2.169 178.462 176.300 -0.012 0.000 1.063 21 M CA 1.706 56.996 55.300 -0.017 0.000 1.119 21 M CB -1.216 31.369 32.600 -0.025 0.000 1.377 21 M HN 0.362 nan 8.290 nan 0.000 0.415 22 K N 0.258 120.652 120.400 -0.010 0.000 2.097 22 K HA -0.157 4.163 4.320 -0.001 0.000 0.205 22 K C 2.231 178.833 176.600 0.003 0.000 1.050 22 K CA 1.285 57.571 56.287 -0.002 0.000 0.938 22 K CB 0.024 32.522 32.500 -0.003 0.000 0.718 22 K HN 0.123 nan 8.250 nan 0.000 0.442 23 R N 0.350 120.850 120.500 0.000 0.000 2.092 23 R HA -0.106 4.233 4.340 -0.001 0.000 0.231 23 R C 2.342 178.646 176.300 0.007 0.000 1.119 23 R CA 1.142 57.243 56.100 0.002 0.000 0.970 23 R CB -0.253 30.048 30.300 0.002 0.000 0.864 23 R HN 0.238 nan 8.270 nan 0.000 0.440 24 L N 0.278 121.508 121.223 0.011 0.000 2.017 24 L HA -0.147 4.193 4.340 -0.001 0.000 0.208 24 L C 1.932 178.820 176.870 0.030 0.000 1.073 24 L CA 1.652 56.504 54.840 0.020 0.000 0.745 24 L CB -0.486 41.584 42.059 0.019 0.000 0.894 24 L HN -0.036 nan 8.230 nan 0.000 0.432 25 V N 0.453 120.388 119.914 0.035 0.000 2.287 25 V HA -0.341 3.778 4.120 -0.001 0.000 0.248 25 V C 2.287 178.408 176.094 0.046 0.000 1.053 25 V CA 2.448 64.788 62.300 0.067 0.000 1.027 25 V CB -0.966 30.903 31.823 0.077 0.000 0.646 25 V HN 0.590 nan 8.190 nan 0.000 0.447 26 N N -0.118 118.596 118.700 0.023 0.000 2.142 26 N HA -0.103 4.637 4.740 -0.001 0.000 0.186 26 N C 1.838 177.344 175.510 -0.007 0.000 1.023 26 N CA 1.100 54.155 53.050 0.007 0.000 0.852 26 N CB -0.180 38.307 38.487 -0.000 0.000 0.998 26 N HN 0.368 nan 8.380 nan 0.000 0.424 27 L N 0.395 121.611 121.223 -0.012 0.000 2.093 27 L HA -0.058 4.281 4.340 -0.001 0.000 0.208 27 L C 2.627 179.475 176.870 -0.036 0.000 1.085 27 L CA 1.044 55.863 54.840 -0.035 0.000 0.755 27 L CB -0.787 41.248 42.059 -0.040 0.000 0.904 27 L HN 0.260 nan 8.230 nan 0.000 0.435 28 G N 0.041 108.835 108.800 -0.010 0.000 2.421 28 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.216 28 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.216 28 G C 1.694 176.586 174.900 -0.014 0.000 1.171 28 G CA 0.581 45.675 45.100 -0.009 0.000 0.775 28 G HN 0.271 nan 8.290 nan 0.000 0.543 29 K N 0.324 120.720 120.400 -0.007 0.000 2.283 29 K HA 0.149 4.468 4.320 -0.001 0.000 0.202 29 K C 2.554 179.147 176.600 -0.012 0.000 1.048 29 K CA 0.748 57.028 56.287 -0.013 0.000 0.948 29 K CB -0.028 32.465 32.500 -0.010 0.000 0.742 29 K HN 0.298 nan 8.250 nan 0.000 0.458 30 A N 0.062 122.872 122.820 -0.016 0.000 2.195 30 A HA 0.049 4.369 4.320 -0.001 0.000 0.210 30 A C 1.831 179.420 177.584 0.007 0.000 1.165 30 A CA 0.437 52.465 52.037 -0.014 0.000 0.806 30 A CB 0.029 19.011 19.000 -0.030 0.000 0.847 30 A HN 0.079 nan 8.150 nan 0.000 0.482 31 S N 0.089 115.794 115.700 0.007 0.000 2.359 31 S HA -0.212 4.258 4.470 -0.001 0.000 0.224 31 S C 1.848 176.556 174.600 0.180 0.000 1.035 31 S CA 1.630 59.876 58.200 0.077 0.000 1.018 31 S CB -0.263 62.936 63.200 -0.003 0.000 0.876 31 S HN 0.738 nan 8.310 nan 0.000 0.448 32 E N 0.409 120.663 120.200 0.091 0.000 2.118 32 E HA -0.131 4.218 4.350 -0.001 0.000 0.195 32 E C 2.188 178.813 176.600 0.042 0.000 0.992 32 E CA 0.965 57.407 56.400 0.070 0.000 0.804 32 E CB -0.347 29.369 29.700 0.026 0.000 0.741 32 E HN 0.558 nan 8.360 nan 0.000 0.458 33 G N -0.256 108.561 108.800 0.028 0.000 2.471 33 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.219 33 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.219 33 G C 1.346 176.242 174.900 -0.006 0.000 1.125 33 G CA 0.634 45.735 45.100 0.002 0.000 0.775 33 G HN 0.322 nan 8.290 nan 0.000 0.548 34 C N 0.662 119.985 119.300 0.038 0.000 2.578 34 C HA 0.506 4.966 4.460 -0.001 0.000 0.285 34 C C 2.060 176.934 174.990 -0.192 0.000 1.297 34 C CA -0.099 58.928 59.018 0.014 0.000 1.690 34 C CB -1.088 26.752 27.740 0.167 0.000 1.773 34 C HN 0.760 nan 8.230 nan 0.000 0.594 35 G N 0.303 109.003 108.800 -0.168 0.000 2.136 35 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.242 35 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.242 35 G C -0.163 174.530 174.900 -0.346 0.000 0.989 35 G CA -0.403 44.535 45.100 -0.270 0.000 0.682 35 G HN 0.450 nan 8.290 nan 0.000 0.522 36 F N 1.235 121.209 119.950 0.041 0.000 2.410 36 F HA 0.457 4.983 4.527 -0.001 0.000 0.348 36 F C 1.385 177.222 175.800 0.062 0.000 1.106 36 F CA -0.300 57.757 58.000 0.094 0.000 1.163 36 F CB 1.276 40.301 39.000 0.041 0.000 1.129 36 F HN 0.181 nan 8.300 nan 0.000 0.516 37 D N -1.335 119.201 120.400 0.226 0.000 2.354 37 D HA 0.090 4.730 4.640 -0.001 0.000 0.209 37 D C -0.041 176.276 176.300 0.028 0.000 1.015 37 D CA 0.303 54.365 54.000 0.104 0.000 0.867 37 D CB 0.160 41.009 40.800 0.082 0.000 0.933 37 D HN 0.345 nan 8.370 nan 0.000 0.520 38 T N -0.293 114.275 114.554 0.024 0.000 2.916 38 T HA 0.504 4.854 4.350 -0.001 0.000 0.305 38 T C -1.097 173.463 174.700 -0.233 0.000 1.119 38 T CA -0.750 61.226 62.100 -0.206 0.000 1.008 38 T CB 2.612 71.240 68.868 -0.399 0.000 1.129 38 T HN -0.198 nan 8.240 nan 0.000 0.480 39 V N 2.240 121.944 119.914 -0.351 0.000 2.495 39 V HA 0.529 4.649 4.120 -0.001 0.000 0.298 39 V C -1.264 174.615 176.094 -0.359 0.000 1.031 39 V CA -0.829 61.328 62.300 -0.239 0.000 0.871 39 V CB 1.427 33.180 31.823 -0.115 0.000 0.988 39 V HN 0.864 nan 8.190 nan 0.000 0.432 40 W N 5.291 126.545 121.300 -0.075 0.000 2.529 40 W HA 0.734 5.394 4.660 -0.000 0.000 0.321 40 W C -0.584 176.017 176.519 0.137 0.000 1.047 40 W CA -0.489 56.872 57.345 0.027 0.000 1.216 40 W CB 1.381 30.865 29.460 0.040 0.000 1.357 40 W HN 0.291 nan 8.180 nan 0.000 0.489 41 L N 4.945 126.385 121.223 0.362 0.000 2.305 41 L HA 0.504 4.844 4.340 -0.001 0.000 0.284 41 L C -0.350 176.669 176.870 0.248 0.000 1.013 41 L CA -1.135 53.858 54.840 0.255 0.000 0.819 41 L CB 1.050 43.217 42.059 0.180 0.000 1.227 41 L HN 0.304 nan 8.230 nan 0.000 0.417 42 L N 3.098 124.438 121.223 0.195 0.000 2.350 42 L HA 0.369 4.709 4.340 -0.001 0.000 0.275 42 L C 0.124 177.069 176.870 0.124 0.000 1.099 42 L CA 0.151 55.090 54.840 0.165 0.000 0.808 42 L CB 1.383 43.521 42.059 0.132 0.000 1.149 42 L HN 0.647 nan 8.230 nan 0.000 0.442 43 E N 3.217 123.493 120.200 0.128 0.000 2.216 43 E HA 0.350 4.699 4.350 -0.001 0.000 0.279 43 E C -1.568 175.089 176.600 0.096 0.000 0.997 43 E CA -0.538 55.891 56.400 0.048 0.000 0.817 43 E CB 0.813 30.539 29.700 0.043 0.000 1.096 43 E HN 0.788 nan 8.360 nan 0.000 0.393 44 H N 2.147 121.082 119.070 -0.225 0.000 3.079 44 H HA 0.348 4.903 4.556 -0.001 0.000 0.356 44 H C -1.538 173.447 175.328 -0.573 0.000 1.221 44 H CA -0.573 55.349 56.048 -0.210 0.000 1.185 44 H CB 1.192 30.939 29.762 -0.025 0.000 1.882 44 H HN 0.504 nan 8.280 nan 0.000 0.543 45 H N 4.469 123.004 119.070 -0.892 0.000 2.690 45 H HA 0.179 4.734 4.556 -0.001 0.000 0.368 45 H C -0.112 174.615 175.328 -1.001 0.000 1.150 45 H CA -0.315 55.099 56.048 -1.057 0.000 1.174 45 H CB 1.211 29.931 29.762 -1.737 0.000 1.684 45 H HN 0.723 nan 8.280 nan 0.000 0.538 46 F N -0.910 119.058 119.950 0.029 0.000 3.059 46 F HA -0.286 4.240 4.527 -0.001 0.000 0.290 46 F C 0.866 176.664 175.800 -0.004 0.000 0.786 46 F CA 1.168 59.165 58.000 -0.005 0.000 1.060 46 F CB -2.767 36.192 39.000 -0.069 0.000 1.327 46 F HN 0.590 nan 8.300 nan 0.000 0.409 47 T N -3.370 111.291 114.554 0.179 0.000 2.843 47 T HA 0.501 4.851 4.350 -0.001 0.000 0.302 47 T C 0.743 175.546 174.700 0.171 0.000 1.232 47 T CA -0.259 61.944 62.100 0.173 0.000 1.009 47 T CB 2.324 71.294 68.868 0.171 0.000 1.254 47 T HN 0.170 nan 8.240 nan 0.000 0.504 48 E N 0.857 121.113 120.200 0.092 0.000 2.409 48 E HA -0.122 4.228 4.350 -0.001 0.000 0.198 48 E C 1.328 177.976 176.600 0.080 0.000 1.024 48 E CA 0.718 57.139 56.400 0.034 0.000 0.861 48 E CB -0.479 29.204 29.700 -0.029 0.000 0.788 48 E HN 0.653 nan 8.360 nan 0.000 0.521 49 F N 2.549 122.444 119.950 -0.092 0.000 2.192 49 F HA 0.019 4.545 4.527 -0.001 0.000 0.301 49 F C 0.962 176.707 175.800 -0.091 0.000 1.079 49 F CA 1.649 59.540 58.000 -0.183 0.000 1.303 49 F CB 0.055 38.616 39.000 -0.731 0.000 1.024 49 F HN 0.093 nan 8.300 nan 0.000 0.494 50 G N -0.682 108.043 108.800 -0.126 0.000 2.715 50 G HA2 0.382 4.342 3.960 -0.001 0.000 0.297 50 G HA3 0.382 4.342 3.960 -0.001 0.000 0.297 50 G C -0.334 174.615 174.900 0.082 0.000 1.386 50 G CA -0.547 44.536 45.100 -0.028 0.000 1.157 50 G HN 0.138 nan 8.290 nan 0.000 0.585 51 L N 1.582 122.825 121.223 0.033 0.000 2.558 51 L HA 0.246 4.586 4.340 -0.001 0.000 0.225 51 L C 0.897 177.758 176.870 -0.016 0.000 1.128 51 L CA 0.025 54.875 54.840 0.018 0.000 0.868 51 L CB 0.120 42.181 42.059 0.003 0.000 1.006 51 L HN 0.359 nan 8.230 nan 0.000 0.454 52 L N 0.666 121.877 121.223 -0.021 0.000 2.312 52 L HA 0.358 4.697 4.340 -0.001 0.000 0.287 52 L C 1.102 177.881 176.870 -0.152 0.000 1.091 52 L CA 0.092 54.903 54.840 -0.048 0.000 0.846 52 L CB 0.961 43.018 42.059 -0.004 0.000 1.219 52 L HN -0.055 nan 8.230 nan 0.000 0.439 53 G N 3.482 112.145 108.800 -0.229 0.000 2.744 53 G HA2 -0.048 3.912 3.960 -0.001 0.000 0.211 53 G HA3 -0.048 3.912 3.960 -0.001 0.000 0.211 53 G C 0.198 174.974 174.900 -0.206 0.000 1.146 53 G CA -0.022 44.745 45.100 -0.555 0.000 0.787 53 G HN 0.704 nan 8.290 nan 0.000 0.534 54 N N 0.827 119.487 118.700 -0.066 0.000 2.844 54 N HA 0.314 5.054 4.740 -0.001 0.000 0.268 54 N C -2.297 173.206 175.510 -0.013 0.000 1.574 54 N CA -1.371 51.672 53.050 -0.012 0.000 0.838 54 N CB 2.187 40.701 38.487 0.045 0.000 1.177 54 N HN -0.079 nan 8.380 nan 0.000 0.495 55 P HA -0.151 nan 4.420 nan 0.000 0.222 55 P C 0.524 177.864 177.300 0.067 0.000 1.147 55 P CA 1.037 64.144 63.100 0.012 0.000 0.790 55 P CB 0.063 31.787 31.700 0.039 0.000 0.780 56 Y N -0.648 119.691 120.300 0.065 0.000 2.242 56 Y HA -0.117 4.433 4.550 -0.000 0.000 0.291 56 Y C 2.457 178.313 175.900 -0.074 0.000 1.137 56 Y CA 0.540 58.605 58.100 -0.058 0.000 1.181 56 Y CB -1.592 36.795 38.460 -0.122 0.000 0.989 56 Y HN -0.206 nan 8.280 nan 0.000 0.527 57 V N -0.498 119.495 119.914 0.132 0.000 2.379 57 V HA -0.235 3.885 4.120 -0.001 0.000 0.245 57 V C 2.497 178.633 176.094 0.070 0.000 1.044 57 V CA 1.518 63.861 62.300 0.071 0.000 1.036 57 V CB -1.308 30.548 31.823 0.055 0.000 0.664 57 V HN 0.403 nan 8.190 nan 0.000 0.453 58 A N 0.166 123.028 122.820 0.070 0.000 1.930 58 A HA -0.067 4.253 4.320 -0.001 0.000 0.217 58 A C 2.420 180.077 177.584 0.122 0.000 1.175 58 A CA 1.920 54.006 52.037 0.081 0.000 0.627 58 A CB -0.726 18.311 19.000 0.063 0.000 0.815 58 A HN 0.544 nan 8.150 nan 0.000 0.443 59 A N -0.021 122.873 122.820 0.122 0.000 1.902 59 A HA 0.143 4.463 4.320 -0.001 0.000 0.217 59 A C 2.497 180.124 177.584 0.072 0.000 1.181 59 A CA 2.070 54.187 52.037 0.132 0.000 0.623 59 A CB -1.010 18.132 19.000 0.237 0.000 0.818 59 A HN 1.059 nan 8.150 nan 0.000 0.443 60 A N -1.223 121.618 122.820 0.034 0.000 1.908 60 A HA -0.252 4.068 4.320 -0.001 0.000 0.218 60 A C 2.148 179.757 177.584 0.041 0.000 1.181 60 A CA 1.810 53.847 52.037 -0.001 0.000 0.627 60 A CB -1.007 17.984 19.000 -0.014 0.000 0.818 60 A HN 0.768 nan 8.150 nan 0.000 0.445 61 H N -0.858 118.204 119.070 -0.014 0.000 2.321 61 H HA -0.128 4.427 4.556 -0.001 0.000 0.300 61 H C 2.064 177.385 175.328 -0.012 0.000 1.087 61 H CA 1.916 57.957 56.048 -0.012 0.000 1.319 61 H CB -0.106 29.654 29.762 -0.003 0.000 1.379 61 H HN 0.369 nan 8.280 nan 0.000 0.501 62 L N 1.139 122.380 121.223 0.031 0.000 2.046 62 L HA -0.131 4.208 4.340 -0.001 0.000 0.208 62 L C 2.469 179.296 176.870 -0.070 0.000 1.077 62 L CA 1.247 56.067 54.840 -0.033 0.000 0.747 62 L CB -0.833 41.246 42.059 0.034 0.000 0.896 62 L HN 0.250 nan 8.230 nan 0.000 0.432 63 L N -0.740 120.460 121.223 -0.039 0.000 2.083 63 L HA -0.107 4.233 4.340 -0.001 0.000 0.209 63 L C 2.488 179.308 176.870 -0.084 0.000 1.083 63 L CA 1.173 55.982 54.840 -0.052 0.000 0.752 63 L CB -1.290 40.750 42.059 -0.032 0.000 0.899 63 L HN 0.452 nan 8.230 nan 0.000 0.433 64 G N -0.514 108.223 108.800 -0.106 0.000 2.422 64 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.218 64 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.218 64 G C 1.605 176.423 174.900 -0.137 0.000 1.140 64 G CA 0.660 45.689 45.100 -0.118 0.000 0.775 64 G HN 0.459 nan 8.290 nan 0.000 0.545 65 A N -0.163 122.547 122.820 -0.183 0.000 2.238 65 A HA 0.423 4.742 4.320 -0.001 0.000 0.208 65 A C 1.442 178.965 177.584 -0.102 0.000 1.177 65 A CA 1.420 53.358 52.037 -0.165 0.000 0.804 65 A CB -0.301 18.563 19.000 -0.227 0.000 0.823 65 A HN 0.510 nan 8.150 nan 0.000 0.482 66 T N -4.803 109.700 114.554 -0.086 0.000 2.831 66 T HA 0.613 4.962 4.350 -0.001 0.000 0.287 66 T C 0.213 174.879 174.700 -0.057 0.000 1.070 66 T CA 0.115 62.178 62.100 -0.062 0.000 1.010 66 T CB 1.848 70.684 68.868 -0.054 0.000 1.264 66 T HN 0.070 nan 8.240 nan 0.000 0.532 67 E N -0.586 119.586 120.200 -0.046 0.000 2.406 67 E HA 0.129 4.478 4.350 -0.001 0.000 0.204 67 E C 1.567 178.143 176.600 -0.040 0.000 0.820 67 E CA 0.657 57.031 56.400 -0.044 0.000 1.136 67 E CB 0.424 30.103 29.700 -0.035 0.000 1.129 67 E HN 0.824 nan 8.360 nan 0.000 0.530 68 T N -1.121 113.413 114.554 -0.032 0.000 2.975 68 T HA 0.257 4.606 4.350 -0.001 0.000 0.257 68 T C 0.387 175.070 174.700 -0.028 0.000 1.003 68 T CA -0.426 61.658 62.100 -0.026 0.000 0.932 68 T CB 0.078 68.937 68.868 -0.016 0.000 1.087 68 T HN 0.059 nan 8.240 nan 0.000 0.512 69 L N 3.006 124.209 121.223 -0.033 0.000 2.453 69 L HA 0.380 4.720 4.340 -0.001 0.000 0.272 69 L C -0.392 176.438 176.870 -0.065 0.000 1.182 69 L CA -0.090 54.727 54.840 -0.039 0.000 0.858 69 L CB 0.097 42.134 42.059 -0.036 0.000 1.120 69 L HN 0.170 nan 8.230 nan 0.000 0.474 70 N N 2.765 121.406 118.700 -0.099 0.000 2.487 70 N HA 0.627 5.367 4.740 -0.001 0.000 0.292 70 N C -1.461 173.909 175.510 -0.233 0.000 1.108 70 N CA -0.785 52.173 53.050 -0.153 0.000 0.956 70 N CB 1.745 40.115 38.487 -0.195 0.000 1.176 70 N HN 0.360 nan 8.380 nan 0.000 0.484 71 V N 0.472 120.252 119.914 -0.222 0.000 2.638 71 V HA 0.773 4.893 4.120 -0.001 0.000 0.306 71 V C 0.317 176.199 176.094 -0.353 0.000 1.052 71 V CA -0.711 61.447 62.300 -0.237 0.000 0.885 71 V CB 1.602 33.410 31.823 -0.026 0.000 0.999 71 V HN 0.827 nan 8.190 nan 0.000 0.424 72 G N 1.775 110.215 108.800 -0.600 0.000 2.730 72 G HA2 0.773 4.732 3.960 -0.001 0.000 0.289 72 G HA3 0.773 4.732 3.960 -0.001 0.000 0.289 72 G C -0.582 174.328 174.900 0.017 0.000 1.341 72 G CA -0.433 44.291 45.100 -0.627 0.000 0.932 72 G HN 0.745 nan 8.290 nan 0.000 0.481 73 T N -2.376 112.347 114.554 0.281 0.000 2.824 73 T HA 0.686 5.036 4.350 -0.001 0.000 0.280 73 T C -0.156 174.856 174.700 0.520 0.000 0.995 73 T CA -0.298 62.053 62.100 0.418 0.000 1.009 73 T CB 1.933 71.061 68.868 0.433 0.000 0.955 73 T HN 1.552 nan 8.240 nan 0.000 0.452 74 A N 1.532 124.609 122.820 0.428 0.000 3.300 74 A HA 0.799 5.119 4.320 -0.001 0.000 0.300 74 A C -0.122 177.581 177.584 0.200 0.000 1.099 74 A CA -0.395 51.821 52.037 0.298 0.000 0.846 74 A CB -0.184 19.011 19.000 0.325 0.000 1.255 74 A HN 1.540 nan 8.150 nan 0.000 0.519 75 A N 1.119 124.052 122.820 0.188 0.000 2.609 75 A HA 0.757 5.077 4.320 -0.001 0.000 0.291 75 A C -0.815 176.879 177.584 0.184 0.000 1.096 75 A CA -0.576 51.583 52.037 0.203 0.000 0.684 75 A CB 0.651 19.738 19.000 0.144 0.000 1.282 75 A HN 0.429 nan 8.150 nan 0.000 0.412 76 I N 1.247 121.942 120.570 0.207 0.000 2.692 76 I HA 0.106 4.275 4.170 -0.001 0.000 0.284 76 I C 0.166 176.379 176.117 0.160 0.000 1.159 76 I CA 0.193 61.593 61.300 0.168 0.000 1.423 76 I CB 1.195 39.376 38.000 0.302 0.000 1.380 76 I HN 0.298 nan 8.210 nan 0.000 0.580 77 V N 7.890 127.884 119.914 0.133 0.000 2.338 77 V HA -0.020 4.100 4.120 -0.001 0.000 0.255 77 V C 1.221 177.376 176.094 0.102 0.000 1.082 77 V CA -0.261 62.105 62.300 0.109 0.000 0.951 77 V CB 0.671 32.549 31.823 0.092 0.000 1.102 77 V HN 0.609 nan 8.190 nan 0.000 0.489 78 L N 8.538 129.840 121.223 0.132 0.000 1.997 78 L HA -0.088 4.252 4.340 -0.001 0.000 0.216 78 L C -0.307 176.668 176.870 0.175 0.000 1.074 78 L CA 2.720 57.688 54.840 0.213 0.000 0.763 78 L CB -1.069 41.124 42.059 0.223 0.000 0.890 78 L HN 0.472 nan 8.230 nan 0.000 0.434 79 P HA -0.119 nan 4.420 nan 0.000 0.219 79 P C 1.311 178.555 177.300 -0.093 0.000 1.146 79 P CA 1.863 64.777 63.100 -0.309 0.000 0.808 79 P CB -0.463 31.127 31.700 -0.182 0.000 0.779 80 T N -4.131 110.343 114.554 -0.134 0.000 3.215 80 T HA 0.410 4.760 4.350 -0.001 0.000 0.254 80 T C 0.631 175.290 174.700 -0.068 0.000 1.149 80 T CA 0.016 62.019 62.100 -0.161 0.000 1.042 80 T CB -0.493 68.161 68.868 -0.356 0.000 0.966 80 T HN 0.044 nan 8.240 nan 0.000 0.534 81 A N 0.443 123.347 122.820 0.139 0.000 2.498 81 A HA 0.544 4.864 4.320 -0.001 0.000 0.298 81 A C -0.611 177.144 177.584 0.285 0.000 1.075 81 A CA -0.879 51.239 52.037 0.135 0.000 0.714 81 A CB 0.793 19.837 19.000 0.074 0.000 1.299 81 A HN 0.440 nan 8.150 nan 0.000 0.407 82 H N 2.867 121.979 119.070 0.069 0.000 3.107 82 H HA 0.072 4.628 4.556 -0.000 0.000 0.301 82 H C -1.466 173.729 175.328 -0.222 0.000 0.981 82 H CA -0.682 55.313 56.048 -0.089 0.000 1.443 82 H CB 1.226 30.922 29.762 -0.111 0.000 1.479 82 H HN 0.342 nan 8.280 nan 0.000 0.564 83 P HA -0.157 nan 4.420 nan 0.000 0.219 83 P C 1.585 178.807 177.300 -0.131 0.000 1.146 83 P CA 0.641 63.488 63.100 -0.423 0.000 0.808 83 P CB 0.391 31.600 31.700 -0.819 0.000 0.779 84 V N 0.368 120.303 119.914 0.036 0.000 2.379 84 V HA -0.133 3.986 4.120 -0.001 0.000 0.245 84 V C 2.789 178.808 176.094 -0.126 0.000 1.044 84 V CA 1.592 63.825 62.300 -0.113 0.000 1.036 84 V CB -0.999 30.623 31.823 -0.334 0.000 0.664 84 V HN 0.042 nan 8.190 nan 0.000 0.453 85 R N -0.264 120.182 120.500 -0.090 0.000 2.092 85 R HA -0.151 4.188 4.340 -0.001 0.000 0.231 85 R C 2.403 178.642 176.300 -0.101 0.000 1.119 85 R CA 1.434 57.465 56.100 -0.115 0.000 0.970 85 R CB -0.267 29.985 30.300 -0.079 0.000 0.864 85 R HN 0.616 nan 8.270 nan 0.000 0.440 86 Q N -0.118 119.664 119.800 -0.031 0.000 2.119 86 Q HA -0.074 4.266 4.340 -0.001 0.000 0.201 86 Q C 2.152 178.047 176.000 -0.175 0.000 0.972 86 Q CA 1.367 57.132 55.803 -0.063 0.000 0.847 86 Q CB -0.069 28.792 28.738 0.205 0.000 0.903 86 Q HN 0.337 nan 8.270 nan 0.000 0.433 87 A N 1.394 124.159 122.820 -0.092 0.000 1.930 87 A HA -0.211 4.109 4.320 -0.001 0.000 0.217 87 A C 1.825 179.390 177.584 -0.031 0.000 1.175 87 A CA 1.300 53.320 52.037 -0.030 0.000 0.627 87 A CB -0.297 18.617 19.000 -0.143 0.000 0.815 87 A HN 0.314 nan 8.150 nan 0.000 0.443 88 E N -0.207 119.920 120.200 -0.121 0.000 2.051 88 E HA -0.185 4.165 4.350 -0.001 0.000 0.192 88 E C 1.497 177.969 176.600 -0.214 0.000 0.991 88 E CA 1.091 57.408 56.400 -0.138 0.000 0.799 88 E CB -0.172 29.440 29.700 -0.146 0.000 0.748 88 E HN 0.499 nan 8.360 nan 0.000 0.449 89 D N 0.233 120.432 120.400 -0.335 0.000 2.092 89 D HA -0.149 4.490 4.640 -0.001 0.000 0.193 89 D C 2.088 178.010 176.300 -0.630 0.000 0.994 89 D CA 0.995 54.671 54.000 -0.540 0.000 0.828 89 D CB -0.188 40.061 40.800 -0.919 0.000 0.963 89 D HN -0.001 nan 8.370 nan 0.000 0.450 90 V N 1.506 121.034 119.914 -0.644 0.000 2.295 90 V HA -0.230 3.890 4.120 -0.001 0.000 0.246 90 V C 2.049 177.957 176.094 -0.311 0.000 1.049 90 V CA 1.537 63.519 62.300 -0.529 0.000 1.024 90 V CB -0.495 31.091 31.823 -0.395 0.000 0.648 90 V HN 0.134 nan 8.190 nan 0.000 0.447 91 N N 0.007 118.608 118.700 -0.165 0.000 2.244 91 N HA -0.060 4.680 4.740 -0.001 0.000 0.183 91 N C 1.726 177.161 175.510 -0.125 0.000 1.016 91 N CA 1.119 54.106 53.050 -0.105 0.000 0.866 91 N CB -0.384 38.099 38.487 -0.008 0.000 0.980 91 N HN 0.399 nan 8.380 nan 0.000 0.430 92 L N 0.287 121.404 121.223 -0.177 0.000 2.056 92 L HA -0.088 4.251 4.340 -0.001 0.000 0.207 92 L C 2.094 178.846 176.870 -0.196 0.000 1.078 92 L CA 0.759 55.499 54.840 -0.166 0.000 0.749 92 L CB -0.373 41.579 42.059 -0.180 0.000 0.901 92 L HN 0.130 nan 8.230 nan 0.000 0.433 93 L N -0.492 120.549 121.223 -0.304 0.000 2.042 93 L HA -0.267 4.072 4.340 -0.001 0.000 0.210 93 L C 2.296 179.061 176.870 -0.176 0.000 1.076 93 L CA 1.421 56.063 54.840 -0.329 0.000 0.749 93 L CB -0.620 40.999 42.059 -0.733 0.000 0.893 93 L HN 0.303 nan 8.230 nan 0.000 0.432 94 D N -0.722 119.606 120.400 -0.121 0.000 2.104 94 D HA -0.208 4.432 4.640 -0.001 0.000 0.194 94 D C 2.278 178.508 176.300 -0.118 0.000 0.994 94 D CA 1.311 55.290 54.000 -0.036 0.000 0.830 94 D CB 0.107 40.907 40.800 0.000 0.000 0.959 94 D HN 0.159 nan 8.370 nan 0.000 0.452 95 Q N -0.456 119.299 119.800 -0.075 0.000 2.016 95 Q HA -0.072 4.268 4.340 -0.001 0.000 0.200 95 Q C 2.533 178.428 176.000 -0.176 0.000 0.978 95 Q CA 0.935 56.696 55.803 -0.071 0.000 0.833 95 Q CB -0.441 28.293 28.738 -0.006 0.000 0.895 95 Q HN 0.462 nan 8.270 nan 0.000 0.427 96 M N 0.616 120.131 119.600 -0.142 0.000 2.106 96 M HA -0.164 4.315 4.480 -0.001 0.000 0.259 96 M C 2.167 178.367 176.300 -0.167 0.000 1.068 96 M CA 1.957 57.177 55.300 -0.134 0.000 1.100 96 M CB -0.403 32.129 32.600 -0.113 0.000 1.351 96 M HN 0.150 nan 8.290 nan 0.000 0.404 97 S N -0.653 114.934 115.700 -0.187 0.000 2.593 97 S HA 0.077 4.547 4.470 -0.001 0.000 0.217 97 S C 0.513 174.938 174.600 -0.292 0.000 0.966 97 S CA -0.108 57.984 58.200 -0.181 0.000 0.914 97 S CB -0.274 62.863 63.200 -0.105 0.000 0.776 97 S HN 0.449 nan 8.310 nan 0.000 0.523 98 K N 0.697 120.771 120.400 -0.544 0.000 3.239 98 K HA -0.130 4.190 4.320 -0.001 0.000 0.270 98 K C 0.679 176.838 176.600 -0.736 0.000 1.049 98 K CA 0.230 55.905 56.287 -1.020 0.000 0.769 98 K CB -2.213 29.945 32.500 -0.569 0.000 1.305 98 K HN 0.990 nan 8.250 nan 0.000 0.469 99 G N 0.035 108.534 108.800 -0.502 0.000 2.136 99 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.242 99 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.242 99 G C 0.460 175.361 174.900 0.002 0.000 0.989 99 G CA 0.496 45.577 45.100 -0.031 0.000 0.682 99 G HN 0.496 nan 8.290 nan 0.000 0.522 100 R N -1.163 119.316 120.500 -0.034 0.000 2.334 100 R HA 0.308 4.648 4.340 -0.001 0.000 0.216 100 R C 0.604 176.914 176.300 0.016 0.000 0.905 100 R CA -0.258 55.830 56.100 -0.020 0.000 1.064 100 R CB 0.348 30.620 30.300 -0.047 0.000 1.046 100 R HN 0.363 nan 8.270 nan 0.000 0.508 101 F N 1.909 121.813 119.950 -0.077 0.000 2.385 101 F HA 0.328 4.855 4.527 -0.000 0.000 0.336 101 F C -0.157 175.646 175.800 0.006 0.000 1.100 101 F CA -0.931 57.036 58.000 -0.055 0.000 1.116 101 F CB 0.683 39.658 39.000 -0.041 0.000 1.166 101 F HN -0.277 nan 8.300 nan 0.000 0.511 102 R N 6.363 126.273 120.500 -0.983 0.000 2.439 102 R HA 0.239 4.579 4.340 -0.001 0.000 0.310 102 R C -1.582 174.286 176.300 -0.721 0.000 0.955 102 R CA -0.715 55.029 56.100 -0.594 0.000 0.853 102 R CB 1.210 31.149 30.300 -0.602 0.000 1.171 102 R HN 0.623 nan 8.270 nan 0.000 0.449 103 F N 2.769 122.526 119.950 -0.320 0.000 2.425 103 F HA 0.418 4.945 4.527 -0.000 0.000 0.354 103 F C 0.261 176.260 175.800 0.333 0.000 1.162 103 F CA -1.543 56.473 58.000 0.027 0.000 1.250 103 F CB 0.457 39.645 39.000 0.314 0.000 1.579 103 F HN 0.587 nan 8.300 nan 0.000 0.589 104 G N 6.857 115.906 108.800 0.415 0.000 2.370 104 G HA2 0.493 4.452 3.960 -0.001 0.000 0.272 104 G HA3 0.493 4.452 3.960 -0.001 0.000 0.272 104 G C -0.521 174.459 174.900 0.133 0.000 1.208 104 G CA -0.518 44.766 45.100 0.306 0.000 0.856 104 G HN 0.753 nan 8.290 nan 0.000 0.500 105 I N -0.539 120.038 120.570 0.012 0.000 2.892 105 I HA 0.870 5.040 4.170 -0.001 0.000 0.306 105 I C -0.165 175.963 176.117 0.017 0.000 1.078 105 I CA -1.201 60.091 61.300 -0.013 0.000 1.032 105 I CB 2.178 40.095 38.000 -0.138 0.000 1.229 105 I HN 0.660 nan 8.210 nan 0.000 0.435 106 C N 2.131 121.447 119.300 0.026 0.000 3.318 106 C HA 0.536 4.995 4.460 -0.001 0.000 0.322 106 C C 1.239 176.222 174.990 -0.012 0.000 1.398 106 C CA -0.737 58.280 59.018 -0.001 0.000 1.339 106 C CB 2.140 29.905 27.740 0.042 0.000 1.668 106 C HN 1.071 nan 8.230 nan 0.000 0.462 107 R N 0.820 121.293 120.500 -0.044 0.000 2.075 107 R HA 0.376 4.716 4.340 -0.001 0.000 0.232 107 R C 1.007 177.380 176.300 0.121 0.000 1.126 107 R CA 1.733 57.813 56.100 -0.034 0.000 0.963 107 R CB -0.330 29.916 30.300 -0.089 0.000 0.858 107 R HN 1.709 nan 8.270 nan 0.000 0.435 108 G N -0.653 108.228 108.800 0.135 0.000 3.226 108 G HA2 -0.119 3.840 3.960 -0.001 0.000 0.685 108 G HA3 -0.119 3.840 3.960 -0.001 0.000 0.685 108 G C -0.122 174.882 174.900 0.173 0.000 1.207 108 G CA -0.840 44.419 45.100 0.266 0.000 0.877 108 G HN 0.138 nan 8.290 nan 0.000 0.585 109 L N 0.870 122.119 121.223 0.043 0.000 2.515 109 L HA 0.296 4.636 4.340 -0.001 0.000 0.223 109 L C 0.481 177.129 176.870 -0.370 0.000 1.079 109 L CA 0.210 54.876 54.840 -0.289 0.000 0.857 109 L CB 0.114 41.717 42.059 -0.760 0.000 1.050 109 L HN 0.548 nan 8.230 nan 0.000 0.476 110 Y N -0.331 120.074 120.300 0.176 0.000 2.335 110 Y HA 0.143 4.693 4.550 -0.001 0.000 0.339 110 Y C 0.893 176.937 175.900 0.240 0.000 0.987 110 Y CA -0.926 57.243 58.100 0.115 0.000 1.140 110 Y CB 1.004 39.488 38.460 0.040 0.000 1.173 110 Y HN -0.116 nan 8.280 nan 0.000 0.486 111 D N 2.336 122.885 120.400 0.248 0.000 2.182 111 D HA -0.217 4.422 4.640 -0.001 0.000 0.201 111 D C 1.926 178.441 176.300 0.357 0.000 0.986 111 D CA 1.800 55.950 54.000 0.251 0.000 0.847 111 D CB 0.321 41.180 40.800 0.098 0.000 0.942 111 D HN 0.705 nan 8.370 nan 0.000 0.467 112 K N 0.058 120.612 120.400 0.257 0.000 2.103 112 K HA -0.191 4.128 4.320 -0.001 0.000 0.207 112 K C 1.237 178.063 176.600 0.377 0.000 1.048 112 K CA 1.616 58.052 56.287 0.247 0.000 0.930 112 K CB -0.224 32.199 32.500 -0.129 0.000 0.716 112 K HN 0.086 nan 8.250 nan 0.000 0.444 113 D N 0.782 121.382 120.400 0.333 0.000 2.117 113 D HA -0.106 4.533 4.640 -0.001 0.000 0.197 113 D C 1.803 178.179 176.300 0.126 0.000 0.987 113 D CA 1.096 55.213 54.000 0.196 0.000 0.829 113 D CB -0.420 40.418 40.800 0.063 0.000 0.961 113 D HN 0.223 nan 8.370 nan 0.000 0.460 114 F N 0.733 120.799 119.950 0.194 0.000 2.134 114 F HA -0.087 4.440 4.527 -0.000 0.000 0.299 114 F C 2.499 178.375 175.800 0.127 0.000 1.097 114 F CA 0.755 58.849 58.000 0.156 0.000 1.264 114 F CB -0.371 38.687 39.000 0.097 0.000 1.001 114 F HN -0.152 nan 8.300 nan 0.000 0.479 115 R N 0.810 121.499 120.500 0.315 0.000 2.080 115 R HA -0.141 4.199 4.340 -0.001 0.000 0.236 115 R C 1.930 178.255 176.300 0.042 0.000 1.137 115 R CA 1.959 58.164 56.100 0.175 0.000 0.943 115 R CB -1.100 29.331 30.300 0.218 0.000 0.846 115 R HN 0.174 nan 8.270 nan 0.000 0.431 116 V N -0.038 119.856 119.914 -0.032 0.000 2.379 116 V HA -0.102 4.017 4.120 -0.001 0.000 0.245 116 V C 1.656 177.608 176.094 -0.237 0.000 1.044 116 V CA 1.551 63.693 62.300 -0.264 0.000 1.036 116 V CB -0.541 30.947 31.823 -0.559 0.000 0.664 116 V HN 0.209 nan 8.190 nan 0.000 0.453 117 F N 0.861 120.852 119.950 0.069 0.000 2.780 117 F HA 0.390 4.916 4.527 -0.001 0.000 0.299 117 F C 1.813 177.646 175.800 0.056 0.000 1.146 117 F CA 0.403 58.423 58.000 0.034 0.000 1.428 117 F CB -0.866 38.110 39.000 -0.040 0.000 1.115 117 F HN 0.270 nan 8.300 nan 0.000 0.583 118 G N 1.480 110.396 108.800 0.193 0.000 2.289 118 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.280 118 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.280 118 G C -0.034 174.983 174.900 0.195 0.000 1.089 118 G CA 0.293 45.492 45.100 0.165 0.000 0.939 118 G HN 0.313 nan 8.290 nan 0.000 0.499 119 T N -0.449 114.247 114.554 0.237 0.000 2.924 119 T HA 0.547 4.896 4.350 -0.001 0.000 0.291 119 T C -0.752 174.157 174.700 0.347 0.000 1.045 119 T CA -0.573 61.695 62.100 0.279 0.000 1.015 119 T CB 2.180 71.194 68.868 0.242 0.000 1.103 119 T HN 0.152 nan 8.240 nan 0.000 0.496 120 D N 1.623 122.168 120.400 0.242 0.000 2.428 120 D HA 0.184 4.824 4.640 -0.001 0.000 0.221 120 D C 0.992 177.273 176.300 -0.032 0.000 1.123 120 D CA -0.399 53.668 54.000 0.112 0.000 0.869 120 D CB 0.824 41.657 40.800 0.055 0.000 1.032 120 D HN 0.494 nan 8.370 nan 0.000 0.506 121 M N 2.617 122.044 119.600 -0.290 0.000 2.260 121 M HA -0.196 4.283 4.480 -0.001 0.000 0.261 121 M C 0.540 176.543 176.300 -0.494 0.000 1.066 121 M CA 1.389 56.123 55.300 -0.943 0.000 1.082 121 M CB 0.273 32.185 32.600 -1.148 0.000 1.388 121 M HN 0.234 nan 8.290 nan 0.000 0.419 122 D N 0.381 120.628 120.400 -0.256 0.000 2.263 122 D HA -0.098 4.542 4.640 -0.001 0.000 0.208 122 D C 0.531 176.746 176.300 -0.141 0.000 0.971 122 D CA 1.076 54.976 54.000 -0.167 0.000 0.867 122 D CB -0.351 40.394 40.800 -0.092 0.000 0.929 122 D HN 0.575 nan 8.370 nan 0.000 0.492 123 N N -0.876 117.742 118.700 -0.138 0.000 2.234 123 N HA 0.002 4.741 4.740 -0.001 0.000 0.227 123 N C 1.415 176.819 175.510 -0.176 0.000 1.151 123 N CA -0.049 52.933 53.050 -0.114 0.000 0.865 123 N CB 0.739 39.194 38.487 -0.053 0.000 1.066 123 N HN -0.043 nan 8.380 nan 0.000 0.515 124 S N 1.199 116.778 115.700 -0.202 0.000 2.380 124 S HA -0.243 4.227 4.470 -0.001 0.000 0.229 124 S C 1.904 176.377 174.600 -0.211 0.000 1.043 124 S CA 0.850 58.951 58.200 -0.165 0.000 1.038 124 S CB -0.148 62.945 63.200 -0.178 0.000 0.872 124 S HN 0.322 nan 8.310 nan 0.000 0.456 125 R N 1.512 121.887 120.500 -0.208 0.000 2.080 125 R HA -0.002 4.338 4.340 -0.001 0.000 0.236 125 R C 2.888 179.031 176.300 -0.261 0.000 1.137 125 R CA 1.454 57.411 56.100 -0.238 0.000 0.943 125 R CB -0.992 29.203 30.300 -0.175 0.000 0.846 125 R HN 0.599 nan 8.270 nan 0.000 0.431 126 A N 1.237 123.925 122.820 -0.219 0.000 1.902 126 A HA -0.141 4.178 4.320 -0.001 0.000 0.217 126 A C 2.233 179.548 177.584 -0.447 0.000 1.181 126 A CA 1.224 53.118 52.037 -0.238 0.000 0.623 126 A CB -0.556 18.339 19.000 -0.174 0.000 0.818 126 A HN 0.181 nan 8.150 nan 0.000 0.443 127 L N -1.424 119.457 121.223 -0.570 0.000 2.017 127 L HA -0.196 4.144 4.340 -0.001 0.000 0.208 127 L C 2.831 179.340 176.870 -0.602 0.000 1.073 127 L CA 1.845 56.189 54.840 -0.826 0.000 0.745 127 L CB -0.470 41.066 42.059 -0.872 0.000 0.894 127 L HN 0.578 nan 8.230 nan 0.000 0.432 128 M N 0.279 119.639 119.600 -0.400 0.000 2.080 128 M HA -0.277 4.202 4.480 -0.001 0.000 0.260 128 M C 1.908 178.145 176.300 -0.104 0.000 1.068 128 M CA 2.433 57.575 55.300 -0.264 0.000 1.109 128 M CB -0.203 32.172 32.600 -0.376 0.000 1.342 128 M HN 0.240 nan 8.290 nan 0.000 0.405 129 D N -0.481 119.823 120.400 -0.161 0.000 2.117 129 D HA -0.223 4.417 4.640 -0.001 0.000 0.197 129 D C 2.127 178.651 176.300 0.372 0.000 0.987 129 D CA 1.739 55.862 54.000 0.205 0.000 0.829 129 D CB -0.343 40.569 40.800 0.186 0.000 0.961 129 D HN 0.553 nan 8.370 nan 0.000 0.460 130 C N -0.513 118.923 119.300 0.226 0.000 2.432 130 C HA -0.065 4.395 4.460 -0.001 0.000 0.277 130 C C 2.555 177.886 174.990 0.570 0.000 1.249 130 C CA 0.622 59.864 59.018 0.373 0.000 1.725 130 C CB -1.797 26.137 27.740 0.324 0.000 2.028 130 C HN 0.576 nan 8.230 nan 0.000 0.477 131 W N -1.129 120.245 121.300 0.124 0.000 2.358 131 W HA -0.166 4.494 4.660 -0.000 0.000 0.303 131 W C 2.599 179.237 176.519 0.200 0.000 1.208 131 W CA 1.155 58.586 57.345 0.144 0.000 1.274 131 W CB -0.771 28.770 29.460 0.135 0.000 1.138 131 W HN 0.511 nan 8.180 nan 0.000 0.515 132 Y N 2.047 122.611 120.300 0.441 0.000 2.181 132 Y HA -0.280 4.270 4.550 -0.000 0.000 0.288 132 Y C 2.059 178.127 175.900 0.280 0.000 1.146 132 Y CA 2.158 60.492 58.100 0.390 0.000 1.164 132 Y CB -0.755 38.037 38.460 0.553 0.000 0.982 132 Y HN -0.192 nan 8.280 nan 0.000 0.515 133 D N 0.241 120.830 120.400 0.314 0.000 2.117 133 D HA -0.180 4.459 4.640 -0.001 0.000 0.197 133 D C 2.275 178.581 176.300 0.010 0.000 0.987 133 D CA 1.621 55.704 54.000 0.137 0.000 0.829 133 D CB -0.371 40.563 40.800 0.224 0.000 0.961 133 D HN 0.421 nan 8.370 nan 0.000 0.460 134 L N -0.067 121.192 121.223 0.060 0.000 2.027 134 L HA -0.122 4.218 4.340 -0.001 0.000 0.206 134 L C 2.615 179.406 176.870 -0.131 0.000 1.074 134 L CA 0.864 55.707 54.840 0.005 0.000 0.745 134 L CB -0.353 41.731 42.059 0.042 0.000 0.898 134 L HN 0.009 nan 8.230 nan 0.000 0.433 135 M N -0.441 119.027 119.600 -0.221 0.000 2.117 135 M HA -0.213 4.267 4.480 -0.001 0.000 0.262 135 M C 2.341 178.083 176.300 -0.930 0.000 1.065 135 M CA 1.571 56.531 55.300 -0.568 0.000 1.114 135 M CB -0.351 32.001 32.600 -0.413 0.000 1.361 135 M HN 0.000 nan 8.290 nan 0.000 0.408 136 K N 0.892 120.913 120.400 -0.632 0.000 2.097 136 K HA -0.183 4.137 4.320 -0.001 0.000 0.206 136 K C 1.748 178.240 176.600 -0.180 0.000 1.049 136 K CA 1.541 57.590 56.287 -0.398 0.000 0.933 136 K CB -0.215 31.998 32.500 -0.478 0.000 0.717 136 K HN 0.389 nan 8.250 nan 0.000 0.442 137 E N -0.990 119.119 120.200 -0.152 0.000 2.077 137 E HA -0.152 4.197 4.350 -0.001 0.000 0.193 137 E C 1.868 178.454 176.600 -0.023 0.000 0.989 137 E CA 1.412 57.789 56.400 -0.038 0.000 0.800 137 E CB -0.389 29.307 29.700 -0.008 0.000 0.746 137 E HN 0.459 nan 8.360 nan 0.000 0.452 138 G N 0.199 108.926 108.800 -0.121 0.000 2.418 138 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.217 138 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.217 138 G C 1.207 176.136 174.900 0.048 0.000 1.158 138 G CA 0.696 45.754 45.100 -0.069 0.000 0.771 138 G HN 0.221 nan 8.290 nan 0.000 0.545 139 F N 1.275 121.235 119.950 0.017 0.000 2.126 139 F HA -0.037 4.490 4.527 -0.001 0.000 0.299 139 F C 2.451 178.269 175.800 0.029 0.000 1.096 139 F CA 0.948 58.962 58.000 0.024 0.000 1.255 139 F CB -1.016 38.013 39.000 0.048 0.000 0.997 139 F HN 0.208 nan 8.300 nan 0.000 0.479 140 N N -0.650 118.177 118.700 0.212 0.000 2.250 140 N HA -0.101 4.639 4.740 -0.001 0.000 0.181 140 N C 1.427 177.007 175.510 0.116 0.000 1.017 140 N CA 0.922 54.059 53.050 0.145 0.000 0.866 140 N CB 0.109 38.664 38.487 0.113 0.000 0.985 140 N HN 0.167 nan 8.380 nan 0.000 0.429 141 E N -0.661 119.609 120.200 0.117 0.000 2.447 141 E HA 0.133 4.483 4.350 -0.001 0.000 0.204 141 E C 1.138 177.838 176.600 0.167 0.000 0.977 141 E CA 0.322 56.810 56.400 0.146 0.000 0.950 141 E CB 0.792 30.591 29.700 0.165 0.000 0.975 141 E HN 0.361 nan 8.360 nan 0.000 0.496 142 G N 0.726 109.566 108.800 0.066 0.000 2.157 142 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.248 142 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.248 142 G C -0.189 174.450 174.900 -0.434 0.000 0.979 142 G CA 0.439 45.456 45.100 -0.139 0.000 0.650 142 G HN 0.214 nan 8.290 nan 0.000 0.529 143 Y N -1.122 119.196 120.300 0.031 0.000 2.597 143 Y HA 0.746 5.295 4.550 -0.001 0.000 0.340 143 Y C 0.184 176.110 175.900 0.042 0.000 1.097 143 Y CA -1.194 56.927 58.100 0.034 0.000 1.037 143 Y CB 1.660 40.142 38.460 0.036 0.000 1.305 143 Y HN 0.124 nan 8.280 nan 0.000 0.463 144 I N 1.477 122.201 120.570 0.257 0.000 2.722 144 I HA 0.834 5.004 4.170 -0.001 0.000 0.295 144 I C -1.066 175.261 176.117 0.350 0.000 1.161 144 I CA -0.984 60.461 61.300 0.241 0.000 1.032 144 I CB 2.292 40.426 38.000 0.224 0.000 1.244 144 I HN 0.682 nan 8.210 nan 0.000 0.421 145 A N 3.889 126.821 122.820 0.186 0.000 2.515 145 A HA 0.985 5.305 4.320 -0.001 0.000 0.298 145 A C -1.459 175.880 177.584 -0.408 0.000 1.059 145 A CA -0.542 51.479 52.037 -0.028 0.000 0.698 145 A CB 2.018 21.009 19.000 -0.014 0.000 1.289 145 A HN 0.912 nan 8.150 nan 0.000 0.404 146 A N 0.944 123.222 122.820 -0.904 0.000 2.486 146 A HA 0.791 5.111 4.320 -0.001 0.000 0.300 146 A C -1.582 175.733 177.584 -0.448 0.000 1.048 146 A CA -0.280 51.301 52.037 -0.760 0.000 0.696 146 A CB 1.672 19.955 19.000 -1.194 0.000 1.278 146 A HN 0.794 nan 8.150 nan 0.000 0.405 147 D N 1.122 121.387 120.400 -0.226 0.000 2.584 147 D HA 0.315 4.955 4.640 -0.001 0.000 0.238 147 D C -0.849 175.415 176.300 -0.060 0.000 1.302 147 D CA -0.045 53.882 54.000 -0.122 0.000 0.884 147 D CB 0.227 40.974 40.800 -0.088 0.000 1.456 147 D HN 0.760 nan 8.370 nan 0.000 0.528 148 N N -0.675 118.005 118.700 -0.034 0.000 3.278 148 N HA 0.275 5.015 4.740 -0.001 0.000 0.307 148 N C 0.855 176.346 175.510 -0.031 0.000 1.551 148 N CA -0.754 52.294 53.050 -0.003 0.000 0.794 148 N CB 0.483 39.014 38.487 0.073 0.000 1.770 148 N HN -0.015 nan 8.380 nan 0.000 0.612 149 E N -1.531 118.591 120.200 -0.130 0.000 2.274 149 E HA -0.151 4.199 4.350 -0.001 0.000 0.194 149 E C 0.361 176.792 176.600 -0.282 0.000 0.996 149 E CA 0.925 57.177 56.400 -0.246 0.000 0.840 149 E CB -0.326 29.150 29.700 -0.374 0.000 0.772 149 E HN 0.538 nan 8.360 nan 0.000 0.491 150 H N 0.052 119.202 119.070 0.133 0.000 2.451 150 H HA 0.404 4.960 4.556 -0.001 0.000 0.294 150 H C 0.799 176.291 175.328 0.273 0.000 1.028 150 H CA 0.561 56.730 56.048 0.202 0.000 1.349 150 H CB 1.001 30.925 29.762 0.271 0.000 1.444 150 H HN 0.162 nan 8.280 nan 0.000 0.538 151 I N -0.103 120.663 120.570 0.326 0.000 2.984 151 I HA 0.268 4.437 4.170 -0.001 0.000 0.303 151 I C -1.565 174.576 176.117 0.039 0.000 1.381 151 I CA -0.767 60.658 61.300 0.209 0.000 0.988 151 I CB 2.967 41.079 38.000 0.188 0.000 1.307 151 I HN -0.134 nan 8.210 nan 0.000 0.460 152 K N 5.920 126.339 120.400 0.032 0.000 2.535 152 K HA 0.631 4.951 4.320 -0.001 0.000 0.251 152 K C -2.098 174.529 176.600 0.046 0.000 0.942 152 K CA -0.425 55.821 56.287 -0.069 0.000 0.798 152 K CB 1.784 34.283 32.500 -0.001 0.000 1.267 152 K HN 0.474 nan 8.250 nan 0.000 0.434 153 F N 0.884 120.857 119.950 0.038 0.000 2.725 153 F HA 0.533 5.060 4.527 -0.000 0.000 0.309 153 F C -3.009 172.809 175.800 0.031 0.000 1.132 153 F CA -2.219 55.805 58.000 0.040 0.000 0.957 153 F CB 0.469 39.504 39.000 0.058 0.000 1.286 153 F HN 0.271 nan 8.300 nan 0.000 0.440 154 P HA 0.140 nan 4.420 nan 0.000 0.274 154 P C -1.022 176.438 177.300 0.267 0.000 1.237 154 P CA -0.473 62.738 63.100 0.184 0.000 0.793 154 P CB 1.102 32.883 31.700 0.134 0.000 0.977 155 K N 1.538 122.032 120.400 0.156 0.000 2.447 155 K HA 0.152 4.471 4.320 -0.001 0.000 0.281 155 K C -0.142 176.582 176.600 0.206 0.000 1.031 155 K CA 0.004 56.396 56.287 0.175 0.000 1.019 155 K CB -0.401 32.144 32.500 0.075 0.000 0.918 155 K HN 0.337 nan 8.250 nan 0.000 0.476 156 I N 0.395 121.122 120.570 0.262 0.000 2.828 156 I HA 0.258 4.427 4.170 -0.001 0.000 0.302 156 I C -0.629 175.647 176.117 0.266 0.000 1.101 156 I CA -0.991 60.434 61.300 0.208 0.000 1.031 156 I CB 1.601 39.644 38.000 0.071 0.000 1.231 156 I HN 0.575 nan 8.210 nan 0.000 0.427 157 Q N 2.972 122.862 119.800 0.149 0.000 2.304 157 Q HA 0.466 4.805 4.340 -0.001 0.000 0.260 157 Q C -1.286 174.586 176.000 -0.213 0.000 0.965 157 Q CA -0.568 55.097 55.803 -0.230 0.000 0.898 157 Q CB 1.305 29.963 28.738 -0.134 0.000 1.196 157 Q HN 0.778 nan 8.270 nan 0.000 0.402 158 L N 5.138 126.185 121.223 -0.294 0.000 2.264 158 L HA 0.467 4.807 4.340 -0.001 0.000 0.289 158 L C -1.415 175.359 176.870 -0.160 0.000 1.044 158 L CA -0.100 54.637 54.840 -0.171 0.000 0.807 158 L CB 1.038 43.027 42.059 -0.117 0.000 1.192 158 L HN 0.651 nan 8.230 nan 0.000 0.425 159 N N 6.114 124.742 118.700 -0.120 0.000 2.384 159 N HA 0.616 5.356 4.740 -0.001 0.000 0.301 159 N C -2.619 172.845 175.510 -0.077 0.000 1.133 159 N CA -1.333 51.660 53.050 -0.095 0.000 0.853 159 N CB 1.536 39.972 38.487 -0.085 0.000 1.241 159 N HN 0.443 nan 8.380 nan 0.000 0.502 160 P HA 0.177 nan 4.420 nan 0.000 0.302 160 P C -0.232 177.048 177.300 -0.034 0.000 1.307 160 P CA -0.341 62.729 63.100 -0.049 0.000 0.754 160 P CB 0.311 31.989 31.700 -0.035 0.000 1.298 161 S N -1.305 114.381 115.700 -0.023 0.000 2.603 161 S HA 0.507 4.977 4.470 -0.001 0.000 0.268 161 S C 0.331 174.944 174.600 0.022 0.000 1.317 161 S CA -0.688 57.508 58.200 -0.006 0.000 1.012 161 S CB -0.071 63.121 63.200 -0.013 0.000 0.926 161 S HN 0.648 nan 8.310 nan 0.000 0.539 162 A N 1.161 124.003 122.820 0.036 0.000 2.462 162 A HA 0.341 4.660 4.320 -0.001 0.000 0.243 162 A C 0.389 177.997 177.584 0.040 0.000 1.076 162 A CA -0.415 51.635 52.037 0.023 0.000 0.773 162 A CB -0.402 18.600 19.000 0.003 0.000 1.010 162 A HN 1.073 nan 8.150 nan 0.000 0.493 163 Y N 2.263 122.533 120.300 -0.049 0.000 2.269 163 Y HA 0.034 4.584 4.550 -0.001 0.000 0.294 163 Y C 1.155 177.042 175.900 -0.021 0.000 1.120 163 Y CA 1.827 59.909 58.100 -0.030 0.000 1.159 163 Y CB 0.172 38.614 38.460 -0.030 0.000 1.024 163 Y HN 0.516 nan 8.280 nan 0.000 0.532 164 T N 3.640 118.261 114.554 0.112 0.000 2.780 164 T HA 0.051 4.401 4.350 -0.001 0.000 0.294 164 T C -0.528 174.170 174.700 -0.004 0.000 0.949 164 T CA -0.661 61.471 62.100 0.053 0.000 1.074 164 T CB 1.011 69.934 68.868 0.093 0.000 0.910 164 T HN 0.109 nan 8.240 nan 0.000 0.501 165 Q N 1.996 121.786 119.800 -0.015 0.000 2.262 165 Q HA 0.099 4.439 4.340 -0.001 0.000 0.298 165 Q C 1.214 177.239 176.000 0.041 0.000 1.083 165 Q CA 1.382 57.188 55.803 0.006 0.000 0.962 165 Q CB -0.053 28.688 28.738 0.004 0.000 1.104 165 Q HN 1.140 nan 8.270 nan 0.000 0.376 166 G N 2.967 111.809 108.800 0.070 0.000 2.179 166 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.260 166 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.260 166 G C 0.536 175.509 174.900 0.122 0.000 0.977 166 G CA 0.326 45.501 45.100 0.125 0.000 0.641 166 G HN 1.689 nan 8.290 nan 0.000 0.533 167 G N -1.124 107.648 108.800 -0.046 0.000 2.707 167 G HA2 0.458 4.418 3.960 -0.001 0.000 0.686 167 G HA3 0.458 4.418 3.960 -0.001 0.000 0.686 167 G C 0.398 175.140 174.900 -0.263 0.000 1.315 167 G CA 0.800 45.618 45.100 -0.470 0.000 0.832 167 G HN 2.215 nan 8.290 nan 0.000 0.573 168 A N 1.478 124.107 122.820 -0.318 0.000 2.531 168 A HA 0.580 4.899 4.320 -0.001 0.000 0.236 168 A C -1.355 176.304 177.584 0.126 0.000 1.062 168 A CA 0.243 52.284 52.037 0.006 0.000 0.760 168 A CB -0.346 18.748 19.000 0.156 0.000 0.995 168 A HN 0.776 nan 8.150 nan 0.000 0.501 169 P HA 0.190 nan 4.420 nan 0.000 0.263 169 P C -0.561 176.927 177.300 0.313 0.000 1.195 169 P CA 0.108 63.326 63.100 0.197 0.000 0.762 169 P CB 0.392 32.227 31.700 0.223 0.000 0.799 170 V N 5.436 125.487 119.914 0.229 0.000 2.567 170 V HA 0.291 4.411 4.120 -0.001 0.000 0.289 170 V C -0.225 175.886 176.094 0.027 0.000 1.049 170 V CA -0.034 62.412 62.300 0.243 0.000 0.969 170 V CB 0.314 32.311 31.823 0.289 0.000 0.995 170 V HN 0.403 nan 8.190 nan 0.000 0.471 171 Y N 1.961 122.314 120.300 0.088 0.000 2.499 171 Y HA 0.709 5.258 4.550 -0.001 0.000 0.347 171 Y C -0.176 175.741 175.900 0.027 0.000 0.987 171 Y CA -0.888 57.250 58.100 0.062 0.000 1.044 171 Y CB 2.327 40.846 38.460 0.099 0.000 1.245 171 Y HN 0.325 nan 8.280 nan 0.000 0.461 172 V N 2.922 122.923 119.914 0.144 0.000 2.656 172 V HA 0.403 4.522 4.120 -0.001 0.000 0.307 172 V C -0.796 175.339 176.094 0.069 0.000 1.051 172 V CA -1.075 61.288 62.300 0.105 0.000 0.893 172 V CB 1.935 33.842 31.823 0.139 0.000 0.999 172 V HN 0.502 nan 8.190 nan 0.000 0.426 173 V N 4.186 124.122 119.914 0.038 0.000 2.372 173 V HA 0.494 4.614 4.120 -0.001 0.000 0.261 173 V C 0.721 176.814 176.094 -0.002 0.000 1.055 173 V CA -0.170 62.135 62.300 0.008 0.000 0.930 173 V CB 1.102 32.931 31.823 0.009 0.000 1.031 173 V HN 0.983 nan 8.190 nan 0.000 0.479 174 A N 4.830 127.648 122.820 -0.002 0.000 2.366 174 A HA 0.524 4.843 4.320 -0.001 0.000 0.322 174 A C 1.084 178.649 177.584 -0.032 0.000 1.397 174 A CA -0.464 51.572 52.037 -0.002 0.000 0.984 174 A CB 0.285 19.308 19.000 0.037 0.000 1.149 174 A HN 0.832 nan 8.150 nan 0.000 0.540 175 E N 1.981 122.154 120.200 -0.045 0.000 2.474 175 E HA 0.029 4.378 4.350 -0.001 0.000 0.194 175 E C 0.249 176.814 176.600 -0.059 0.000 1.041 175 E CA 0.901 57.266 56.400 -0.059 0.000 0.874 175 E CB -0.254 29.409 29.700 -0.063 0.000 0.914 175 E HN 0.582 nan 8.360 nan 0.000 0.498 176 S N -1.674 113.998 115.700 -0.046 0.000 2.618 176 S HA 0.739 5.208 4.470 -0.001 0.000 0.277 176 S C 0.873 175.462 174.600 -0.018 0.000 1.138 176 S CA -0.421 57.755 58.200 -0.040 0.000 0.844 176 S CB 1.431 64.603 63.200 -0.048 0.000 1.127 176 S HN 0.080 nan 8.310 nan 0.000 0.474 177 A N 1.857 124.668 122.820 -0.015 0.000 1.940 177 A HA -0.044 4.276 4.320 -0.001 0.000 0.219 177 A C 2.354 179.950 177.584 0.020 0.000 1.176 177 A CA 2.349 54.386 52.037 0.001 0.000 0.631 177 A CB -1.630 17.367 19.000 -0.005 0.000 0.814 177 A HN 1.585 nan 8.150 nan 0.000 0.446 178 S N -1.023 114.685 115.700 0.013 0.000 2.382 178 S HA -0.140 4.330 4.470 -0.001 0.000 0.228 178 S C 1.801 176.440 174.600 0.065 0.000 1.027 178 S CA 1.915 60.134 58.200 0.032 0.000 0.991 178 S CB -1.104 62.101 63.200 0.009 0.000 0.823 178 S HN 0.482 nan 8.310 nan 0.000 0.469 179 T N 2.007 116.578 114.554 0.029 0.000 2.857 179 T HA -0.031 4.319 4.350 -0.001 0.000 0.266 179 T C 1.937 176.726 174.700 0.148 0.000 1.048 179 T CA 1.732 63.864 62.100 0.053 0.000 1.139 179 T CB -0.873 67.978 68.868 -0.028 0.000 0.874 179 T HN 0.567 nan 8.240 nan 0.000 0.455 180 T N 2.338 116.956 114.554 0.106 0.000 2.746 180 T HA -0.105 4.245 4.350 -0.001 0.000 0.267 180 T C 1.929 176.712 174.700 0.138 0.000 1.039 180 T CA 1.193 63.385 62.100 0.152 0.000 1.142 180 T CB -0.249 68.681 68.868 0.103 0.000 0.866 180 T HN 0.561 nan 8.240 nan 0.000 0.444 181 E N -0.221 120.026 120.200 0.079 0.000 2.077 181 E HA -0.154 4.196 4.350 -0.001 0.000 0.193 181 E C 1.950 178.551 176.600 0.001 0.000 0.989 181 E CA 1.002 57.407 56.400 0.007 0.000 0.800 181 E CB -0.241 29.473 29.700 0.024 0.000 0.746 181 E HN 0.595 nan 8.360 nan 0.000 0.452 182 W N 1.721 122.967 121.300 -0.090 0.000 2.338 182 W HA -0.242 4.418 4.660 -0.001 0.000 0.304 182 W C 2.432 178.860 176.519 -0.152 0.000 1.212 182 W CA 2.299 59.580 57.345 -0.107 0.000 1.264 182 W CB -0.225 29.183 29.460 -0.087 0.000 1.142 182 W HN 0.038 nan 8.180 nan 0.000 0.512 183 A N 0.392 123.313 122.820 0.168 0.000 1.902 183 A HA -0.051 4.268 4.320 -0.001 0.000 0.217 183 A C 2.067 179.534 177.584 -0.195 0.000 1.181 183 A CA 2.413 54.471 52.037 0.035 0.000 0.623 183 A CB -1.533 17.648 19.000 0.303 0.000 0.818 183 A HN 0.393 nan 8.150 nan 0.000 0.443 184 A N 0.056 122.645 122.820 -0.386 0.000 1.902 184 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 184 A C 1.838 179.023 177.584 -0.665 0.000 1.181 184 A CA 1.667 53.127 52.037 -0.960 0.000 0.623 184 A CB -0.589 17.772 19.000 -1.065 0.000 0.818 184 A HN 0.646 nan 8.150 nan 0.000 0.443 185 E N -0.713 119.109 120.200 -0.630 0.000 2.265 185 E HA -0.160 4.189 4.350 -0.001 0.000 0.196 185 E C 1.658 177.968 176.600 -0.484 0.000 0.996 185 E CA 1.036 56.930 56.400 -0.844 0.000 0.832 185 E CB -0.093 29.270 29.700 -0.562 0.000 0.756 185 E HN 0.564 nan 8.360 nan 0.000 0.491 186 R N -0.793 119.395 120.500 -0.520 0.000 2.397 186 R HA 0.158 4.498 4.340 -0.001 0.000 0.241 186 R C 0.826 176.712 176.300 -0.690 0.000 0.914 186 R CA 0.398 56.243 56.100 -0.425 0.000 1.071 186 R CB 1.001 30.958 30.300 -0.573 0.000 1.116 186 R HN 0.147 nan 8.270 nan 0.000 0.524 187 G N 1.748 109.919 108.800 -1.048 0.000 2.225 187 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.267 187 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.267 187 G C -0.057 174.535 174.900 -0.513 0.000 1.024 187 G CA 0.066 44.407 45.100 -1.265 0.000 0.784 187 G HN 0.176 nan 8.290 nan 0.000 0.507 188 L N 1.257 122.306 121.223 -0.290 0.000 2.312 188 L HA 0.430 4.770 4.340 -0.001 0.000 0.281 188 L C -1.410 175.358 176.870 -0.170 0.000 1.070 188 L CA -2.295 52.416 54.840 -0.216 0.000 0.805 188 L CB 1.173 43.129 42.059 -0.172 0.000 1.174 188 L HN -0.038 nan 8.230 nan 0.000 0.434 189 P HA 0.171 nan 4.420 nan 0.000 0.272 189 P C -0.934 176.297 177.300 -0.115 0.000 1.223 189 P CA -0.172 62.631 63.100 -0.495 0.000 0.784 189 P CB 0.916 32.236 31.700 -0.633 0.000 0.923 190 M N 1.804 121.514 119.600 0.183 0.000 2.598 190 M HA 0.450 4.930 4.480 -0.001 0.000 0.317 190 M C 0.157 176.517 176.300 0.100 0.000 1.201 190 M CA -0.802 54.570 55.300 0.121 0.000 0.971 190 M CB 1.588 34.192 32.600 0.007 0.000 1.657 190 M HN 0.149 nan 8.290 nan 0.000 0.470 191 I N 3.286 123.874 120.570 0.029 0.000 2.330 191 I HA 0.294 4.464 4.170 -0.001 0.000 0.286 191 I C -0.556 175.525 176.117 -0.060 0.000 1.025 191 I CA -0.469 60.804 61.300 -0.045 0.000 1.197 191 I CB 0.619 38.541 38.000 -0.130 0.000 1.358 191 I HN 0.470 nan 8.210 nan 0.000 0.467 192 L N 4.509 125.683 121.223 -0.082 0.000 2.426 192 L HA 0.163 4.503 4.340 -0.001 0.000 0.271 192 L C 1.006 177.812 176.870 -0.107 0.000 1.169 192 L CA 0.116 54.890 54.840 -0.110 0.000 0.836 192 L CB 0.870 42.845 42.059 -0.140 0.000 1.112 192 L HN 0.582 nan 8.230 nan 0.000 0.465 193 S N 3.032 118.658 115.700 -0.122 0.000 2.572 193 S HA 0.035 4.504 4.470 -0.001 0.000 0.279 193 S C 0.851 175.360 174.600 -0.152 0.000 1.341 193 S CA -0.555 57.550 58.200 -0.157 0.000 1.043 193 S CB 0.432 63.497 63.200 -0.225 0.000 0.887 193 S HN 0.711 nan 8.310 nan 0.000 0.516 194 W N 5.550 126.746 121.300 -0.173 0.000 3.290 194 W HA 0.205 4.864 4.660 -0.001 0.000 0.287 194 W C 0.729 177.201 176.519 -0.078 0.000 1.288 194 W CA -0.136 57.118 57.345 -0.151 0.000 1.725 194 W CB -0.942 28.428 29.460 -0.149 0.000 1.103 194 W HN 0.697 nan 8.180 nan 0.000 0.670 195 I N 0.296 120.466 120.570 -0.667 0.000 3.914 195 I HA 0.324 4.493 4.170 -0.001 0.000 0.333 195 I C 0.424 176.365 176.117 -0.292 0.000 1.449 195 I CA -0.382 60.580 61.300 -0.562 0.000 1.135 195 I CB -0.465 37.049 38.000 -0.810 0.000 1.073 195 I HN -0.118 nan 8.210 nan 0.000 0.401 196 I N -0.277 120.173 120.570 -0.200 0.000 2.648 196 I HA 0.592 4.762 4.170 -0.001 0.000 0.304 196 I C -0.498 175.580 176.117 -0.064 0.000 1.009 196 I CA -0.933 60.291 61.300 -0.127 0.000 1.114 196 I CB 1.547 39.471 38.000 -0.126 0.000 1.293 196 I HN 0.083 nan 8.210 nan 0.000 0.449 197 N N 2.130 120.811 118.700 -0.032 0.000 2.405 197 N HA 0.252 4.991 4.740 -0.001 0.000 0.269 197 N C 0.645 176.171 175.510 0.027 0.000 1.249 197 N CA -0.297 52.758 53.050 0.010 0.000 0.974 197 N CB -0.037 38.461 38.487 0.018 0.000 1.204 197 N HN 0.693 nan 8.380 nan 0.000 0.565 198 T N -1.151 113.436 114.554 0.056 0.000 2.699 198 T HA -0.242 4.107 4.350 -0.001 0.000 0.268 198 T C 1.408 176.137 174.700 0.047 0.000 1.036 198 T CA 2.134 64.268 62.100 0.057 0.000 1.147 198 T CB -0.743 68.168 68.868 0.073 0.000 0.862 198 T HN 0.730 nan 8.240 nan 0.000 0.446 199 H N 1.531 120.595 119.070 -0.011 0.000 2.353 199 H HA -0.039 4.516 4.556 -0.001 0.000 0.300 199 H C 2.130 177.444 175.328 -0.024 0.000 1.090 199 H CA 1.796 57.835 56.048 -0.015 0.000 1.327 199 H CB -0.150 29.602 29.762 -0.017 0.000 1.383 199 H HN 0.500 nan 8.280 nan 0.000 0.508 200 E N 0.105 120.220 120.200 -0.142 0.000 2.150 200 E HA -0.124 4.226 4.350 -0.001 0.000 0.193 200 E C 2.095 178.591 176.600 -0.173 0.000 0.985 200 E CA 0.892 57.180 56.400 -0.185 0.000 0.814 200 E CB 0.079 29.731 29.700 -0.081 0.000 0.752 200 E HN 0.507 nan 8.360 nan 0.000 0.466 201 K N 1.121 121.446 120.400 -0.125 0.000 2.057 201 K HA -0.115 4.205 4.320 -0.001 0.000 0.206 201 K C 2.177 178.697 176.600 -0.134 0.000 1.050 201 K CA 0.902 57.119 56.287 -0.118 0.000 0.935 201 K CB -0.020 32.433 32.500 -0.079 0.000 0.715 201 K HN -0.079 nan 8.250 nan 0.000 0.439 202 K N 0.863 121.184 120.400 -0.131 0.000 2.097 202 K HA -0.110 4.209 4.320 -0.001 0.000 0.206 202 K C 2.100 178.612 176.600 -0.146 0.000 1.049 202 K CA 1.147 57.364 56.287 -0.116 0.000 0.933 202 K CB -0.054 32.396 32.500 -0.083 0.000 0.717 202 K HN 0.128 nan 8.250 nan 0.000 0.442 203 A N 1.117 123.796 122.820 -0.234 0.000 1.877 203 A HA -0.248 4.071 4.320 -0.001 0.000 0.216 203 A C 2.092 179.605 177.584 -0.118 0.000 1.186 203 A CA 1.722 53.638 52.037 -0.201 0.000 0.620 203 A CB -0.697 18.137 19.000 -0.278 0.000 0.822 203 A HN 0.541 nan 8.150 nan 0.000 0.443 204 Q N -0.494 119.231 119.800 -0.124 0.000 2.096 204 Q HA -0.137 4.202 4.340 -0.001 0.000 0.204 204 Q C 1.923 177.881 176.000 -0.069 0.000 0.982 204 Q CA 1.639 57.389 55.803 -0.087 0.000 0.850 204 Q CB -0.235 28.438 28.738 -0.108 0.000 0.901 204 Q HN 0.672 nan 8.270 nan 0.000 0.422 205 L N 0.515 121.666 121.223 -0.119 0.000 2.217 205 L HA -0.152 4.187 4.340 -0.001 0.000 0.211 205 L C 1.805 178.674 176.870 -0.002 0.000 1.107 205 L CA 0.642 55.406 54.840 -0.128 0.000 0.783 205 L CB -0.203 41.740 42.059 -0.193 0.000 0.919 205 L HN 0.214 nan 8.230 nan 0.000 0.442 206 D N -0.076 120.314 120.400 -0.016 0.000 2.117 206 D HA -0.157 4.482 4.640 -0.001 0.000 0.198 206 D C 2.039 178.359 176.300 0.034 0.000 0.982 206 D CA 0.961 54.968 54.000 0.011 0.000 0.828 206 D CB -0.025 40.767 40.800 -0.013 0.000 0.967 206 D HN 0.141 nan 8.370 nan 0.000 0.464 207 L N -0.004 121.234 121.223 0.025 0.000 2.046 207 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 207 L C 2.220 179.121 176.870 0.051 0.000 1.077 207 L CA 1.566 56.423 54.840 0.028 0.000 0.747 207 L CB -0.982 41.087 42.059 0.016 0.000 0.896 207 L HN 0.017 nan 8.230 nan 0.000 0.432 208 Y N 0.637 120.912 120.300 -0.041 0.000 2.128 208 Y HA -0.277 4.273 4.550 -0.001 0.000 0.284 208 Y C 2.404 178.307 175.900 0.005 0.000 1.154 208 Y CA 2.203 60.285 58.100 -0.029 0.000 1.149 208 Y CB -0.370 38.047 38.460 -0.072 0.000 0.976 208 Y HN 0.358 nan 8.280 nan 0.000 0.505 209 N N 0.553 119.387 118.700 0.224 0.000 2.223 209 N HA -0.161 4.579 4.740 -0.001 0.000 0.185 209 N C 1.736 177.283 175.510 0.061 0.000 1.016 209 N CA 1.513 54.667 53.050 0.173 0.000 0.863 209 N CB -0.334 38.253 38.487 0.167 0.000 0.983 209 N HN 0.573 nan 8.380 nan 0.000 0.429 210 E N 0.148 120.369 120.200 0.035 0.000 2.031 210 E HA -0.115 4.234 4.350 -0.001 0.000 0.193 210 E C 1.859 178.466 176.600 0.011 0.000 0.994 210 E CA 1.060 57.473 56.400 0.022 0.000 0.800 210 E CB 0.137 29.847 29.700 0.016 0.000 0.752 210 E HN 0.058 nan 8.360 nan 0.000 0.447 211 V N 1.072 120.962 119.914 -0.040 0.000 2.270 211 V HA -0.248 3.871 4.120 -0.001 0.000 0.245 211 V C 2.320 178.409 176.094 -0.009 0.000 1.043 211 V CA 1.787 64.064 62.300 -0.039 0.000 1.014 211 V CB -0.773 30.960 31.823 -0.150 0.000 0.645 211 V HN 0.332 nan 8.190 nan 0.000 0.447 212 A N -0.172 122.553 122.820 -0.158 0.000 1.908 212 A HA -0.253 4.067 4.320 -0.001 0.000 0.218 212 A C 2.390 180.076 177.584 0.169 0.000 1.181 212 A CA 2.626 54.664 52.037 0.003 0.000 0.627 212 A CB -1.048 17.903 19.000 -0.082 0.000 0.818 212 A HN 0.508 nan 8.150 nan 0.000 0.445 213 T N -0.666 113.949 114.554 0.102 0.000 2.746 213 T HA -0.152 4.198 4.350 -0.001 0.000 0.267 213 T C 1.829 176.564 174.700 0.058 0.000 1.039 213 T CA 1.500 63.651 62.100 0.085 0.000 1.142 213 T CB -0.227 68.680 68.868 0.064 0.000 0.866 213 T HN 0.701 nan 8.240 nan 0.000 0.444 214 E N -0.092 120.154 120.200 0.078 0.000 2.160 214 E HA -0.196 4.154 4.350 -0.001 0.000 0.195 214 E C 1.586 178.169 176.600 -0.029 0.000 0.991 214 E CA 1.038 57.457 56.400 0.032 0.000 0.810 214 E CB -0.005 29.731 29.700 0.060 0.000 0.742 214 E HN 0.601 nan 8.360 nan 0.000 0.466 215 H N -1.722 117.294 119.070 -0.089 0.000 2.548 215 H HA 0.191 4.747 4.556 -0.001 0.000 0.265 215 H C 1.113 176.217 175.328 -0.373 0.000 0.969 215 H CA 0.902 56.832 56.048 -0.196 0.000 1.155 215 H CB 0.981 30.655 29.762 -0.147 0.000 1.394 215 H HN 0.346 nan 8.280 nan 0.000 0.570 216 G N -1.004 107.701 108.800 -0.157 0.000 2.176 216 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.232 216 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.232 216 G C -0.402 174.361 174.900 -0.228 0.000 0.986 216 G CA -0.339 44.637 45.100 -0.208 0.000 0.643 216 G HN 0.273 nan 8.290 nan 0.000 0.522 217 Y N 1.012 121.339 120.300 0.045 0.000 2.304 217 Y HA 0.507 5.056 4.550 -0.001 0.000 0.327 217 Y C 0.637 176.562 175.900 0.042 0.000 1.209 217 Y CA -0.885 57.236 58.100 0.034 0.000 1.299 217 Y CB 0.815 39.289 38.460 0.024 0.000 1.249 217 Y HN 0.082 nan 8.280 nan 0.000 0.519 218 D N 1.970 122.495 120.400 0.208 0.000 2.393 218 D HA 0.065 4.705 4.640 -0.001 0.000 0.232 218 D C 0.975 177.363 176.300 0.145 0.000 1.192 218 D CA -0.109 53.971 54.000 0.133 0.000 0.882 218 D CB 0.909 41.765 40.800 0.094 0.000 1.038 218 D HN 0.459 nan 8.370 nan 0.000 0.499 219 V N 2.254 122.262 119.914 0.158 0.000 2.867 219 V HA -0.176 3.943 4.120 -0.001 0.000 0.260 219 V C 1.853 178.023 176.094 0.127 0.000 1.099 219 V CA 2.060 64.470 62.300 0.183 0.000 1.122 219 V CB -1.531 30.419 31.823 0.212 0.000 0.708 219 V HN 0.644 nan 8.190 nan 0.000 0.490 220 T N -3.484 111.125 114.554 0.091 0.000 3.085 220 T HA 0.082 4.431 4.350 -0.001 0.000 0.263 220 T C 1.371 176.097 174.700 0.042 0.000 1.127 220 T CA 0.478 62.617 62.100 0.065 0.000 1.103 220 T CB -0.197 68.703 68.868 0.054 0.000 0.921 220 T HN 0.426 nan 8.240 nan 0.000 0.510 221 K N 0.657 121.078 120.400 0.035 0.000 2.414 221 K HA 0.466 4.785 4.320 -0.001 0.000 0.204 221 K C 0.031 176.605 176.600 -0.045 0.000 1.026 221 K CA -0.400 55.892 56.287 0.008 0.000 1.108 221 K CB 0.210 32.724 32.500 0.024 0.000 0.855 221 K HN 0.493 nan 8.250 nan 0.000 0.517 222 I N 1.633 122.147 120.570 -0.094 0.000 2.371 222 I HA 0.014 4.184 4.170 -0.001 0.000 0.290 222 I C 0.519 176.421 176.117 -0.357 0.000 1.028 222 I CA -0.368 60.764 61.300 -0.279 0.000 1.345 222 I CB 0.842 38.618 38.000 -0.373 0.000 1.407 222 I HN -0.089 nan 8.210 nan 0.000 0.501 223 D N 6.274 126.502 120.400 -0.287 0.000 2.885 223 D HA -0.017 4.623 4.640 -0.001 0.000 0.234 223 D C 0.417 176.675 176.300 -0.071 0.000 1.129 223 D CA 0.027 53.962 54.000 -0.109 0.000 0.991 223 D CB -0.152 40.672 40.800 0.039 0.000 1.137 223 D HN 0.270 nan 8.370 nan 0.000 0.459 224 H N -0.013 119.028 119.070 -0.049 0.000 2.852 224 H HA 0.108 4.663 4.556 -0.001 0.000 0.362 224 H C 0.177 175.498 175.328 -0.011 0.000 1.122 224 H CA -0.011 55.994 56.048 -0.071 0.000 1.419 224 H CB 0.653 30.312 29.762 -0.170 0.000 1.401 224 H HN 0.225 nan 8.280 nan 0.000 0.609 225 C N 3.271 122.637 119.300 0.109 0.000 2.507 225 C HA 0.408 4.868 4.460 -0.001 0.000 0.319 225 C C 0.401 175.364 174.990 -0.045 0.000 1.208 225 C CA -0.839 58.186 59.018 0.012 0.000 1.619 225 C CB 0.810 28.493 27.740 -0.095 0.000 2.230 225 C HN 0.564 nan 8.230 nan 0.000 0.492 226 L N 3.156 124.341 121.223 -0.065 0.000 2.289 226 L HA 0.505 4.844 4.340 -0.001 0.000 0.285 226 L C 0.520 177.214 176.870 -0.293 0.000 1.049 226 L CA 0.372 55.093 54.840 -0.198 0.000 0.804 226 L CB 1.342 43.320 42.059 -0.135 0.000 1.195 226 L HN 0.880 nan 8.230 nan 0.000 0.428 227 S N 2.285 117.777 115.700 -0.347 0.000 2.549 227 S HA 0.758 5.227 4.470 -0.001 0.000 0.297 227 S C -1.071 173.293 174.600 -0.393 0.000 1.115 227 S CA -0.575 57.575 58.200 -0.083 0.000 1.059 227 S CB 1.496 64.750 63.200 0.091 0.000 1.046 227 S HN 0.366 nan 8.310 nan 0.000 0.506 228 Y N 0.431 120.818 120.300 0.144 0.000 2.571 228 Y HA 0.480 5.029 4.550 -0.001 0.000 0.341 228 Y C -0.337 175.382 175.900 -0.302 0.000 1.076 228 Y CA -1.223 56.877 58.100 0.001 0.000 1.029 228 Y CB 1.574 40.026 38.460 -0.013 0.000 1.308 228 Y HN 0.889 nan 8.280 nan 0.000 0.461 229 I N 2.607 123.048 120.570 -0.215 0.000 2.352 229 I HA 0.435 4.604 4.170 -0.001 0.000 0.290 229 I C -0.876 175.047 176.117 -0.323 0.000 1.036 229 I CA 0.313 61.299 61.300 -0.524 0.000 1.336 229 I CB 0.274 37.866 38.000 -0.681 0.000 1.407 229 I HN 0.667 nan 8.210 nan 0.000 0.497 230 T N 5.213 119.459 114.554 -0.513 0.000 2.824 230 T HA 0.353 4.703 4.350 -0.001 0.000 0.282 230 T C -0.627 173.844 174.700 -0.381 0.000 0.993 230 T CA -0.607 61.185 62.100 -0.513 0.000 0.967 230 T CB 1.371 69.643 68.868 -0.993 0.000 0.960 230 T HN 0.528 nan 8.240 nan 0.000 0.441 231 S N 2.637 118.249 115.700 -0.147 0.000 2.673 231 S HA 0.497 4.966 4.470 -0.001 0.000 0.256 231 S C -0.896 173.718 174.600 0.024 0.000 1.141 231 S CA -0.579 57.594 58.200 -0.044 0.000 1.109 231 S CB 0.280 63.430 63.200 -0.083 0.000 1.101 231 S HN 0.506 nan 8.310 nan 0.000 0.471 232 V N 4.482 124.452 119.914 0.094 0.000 2.394 232 V HA 0.709 4.828 4.120 -0.001 0.000 0.282 232 V C -0.347 175.735 176.094 -0.019 0.000 1.031 232 V CA -0.546 61.794 62.300 0.067 0.000 0.881 232 V CB 1.597 33.514 31.823 0.156 0.000 0.982 232 V HN 0.836 nan 8.190 nan 0.000 0.451 233 D N 1.453 121.810 120.400 -0.072 0.000 2.836 233 D HA 0.228 4.868 4.640 -0.001 0.000 0.215 233 D C 0.578 176.821 176.300 -0.094 0.000 1.255 233 D CA -0.475 53.462 54.000 -0.105 0.000 0.822 233 D CB 1.559 42.342 40.800 -0.029 0.000 1.656 233 D HN 0.530 nan 8.370 nan 0.000 0.511 234 H N 1.009 120.088 119.070 0.015 0.000 2.489 234 H HA -0.077 4.479 4.556 -0.001 0.000 0.295 234 H C 0.153 175.483 175.328 0.003 0.000 1.082 234 H CA 0.978 57.029 56.048 0.005 0.000 1.295 234 H CB 0.322 30.085 29.762 0.002 0.000 1.380 234 H HN 0.304 nan 8.280 nan 0.000 0.548 235 D N 0.431 120.890 120.400 0.098 0.000 2.456 235 D HA 0.041 4.680 4.640 -0.001 0.000 0.219 235 D C 1.203 177.520 176.300 0.028 0.000 1.126 235 D CA -0.044 53.989 54.000 0.055 0.000 0.890 235 D CB 0.938 41.763 40.800 0.041 0.000 1.025 235 D HN -0.075 nan 8.370 nan 0.000 0.511 236 S N 3.782 119.498 115.700 0.027 0.000 2.359 236 S HA -0.244 4.225 4.470 -0.001 0.000 0.223 236 S C 1.473 176.071 174.600 -0.003 0.000 1.039 236 S CA 1.849 60.058 58.200 0.016 0.000 1.042 236 S CB -0.142 63.071 63.200 0.022 0.000 0.915 236 S HN 0.656 nan 8.310 nan 0.000 0.439 237 N N 0.255 118.950 118.700 -0.007 0.000 2.223 237 N HA -0.096 4.644 4.740 -0.001 0.000 0.185 237 N C 1.974 177.463 175.510 -0.036 0.000 1.016 237 N CA 1.041 54.074 53.050 -0.028 0.000 0.863 237 N CB -0.167 38.306 38.487 -0.023 0.000 0.983 237 N HN 0.372 nan 8.380 nan 0.000 0.429 238 R N 1.145 121.635 120.500 -0.017 0.000 2.070 238 R HA -0.090 4.249 4.340 -0.001 0.000 0.233 238 R C 2.214 178.499 176.300 -0.026 0.000 1.137 238 R CA 1.511 57.602 56.100 -0.014 0.000 0.945 238 R CB -0.311 29.989 30.300 0.001 0.000 0.845 238 R HN 0.191 nan 8.270 nan 0.000 0.430 239 A N 1.317 124.123 122.820 -0.023 0.000 1.892 239 A HA -0.239 4.081 4.320 -0.001 0.000 0.218 239 A C 2.010 179.562 177.584 -0.055 0.000 1.188 239 A CA 2.029 54.047 52.037 -0.031 0.000 0.631 239 A CB -0.479 18.510 19.000 -0.018 0.000 0.822 239 A HN 0.435 nan 8.150 nan 0.000 0.447 240 K N -0.611 119.743 120.400 -0.077 0.000 2.057 240 K HA -0.138 4.182 4.320 -0.001 0.000 0.207 240 K C 1.513 178.007 176.600 -0.177 0.000 1.049 240 K CA 1.387 57.577 56.287 -0.162 0.000 0.931 240 K CB -0.275 32.085 32.500 -0.233 0.000 0.714 240 K HN 0.406 nan 8.250 nan 0.000 0.440 241 D N 1.080 121.411 120.400 -0.114 0.000 2.117 241 D HA -0.091 4.549 4.640 -0.001 0.000 0.198 241 D C 1.951 178.225 176.300 -0.044 0.000 0.982 241 D CA 0.957 54.907 54.000 -0.083 0.000 0.828 241 D CB -0.181 40.592 40.800 -0.046 0.000 0.967 241 D HN 0.141 nan 8.370 nan 0.000 0.464 242 I N 0.497 121.049 120.570 -0.030 0.000 2.179 242 I HA -0.302 3.867 4.170 -0.001 0.000 0.242 242 I C 2.548 178.667 176.117 0.003 0.000 1.088 242 I CA 0.758 62.058 61.300 -0.001 0.000 1.357 242 I CB -0.191 37.802 38.000 -0.012 0.000 1.051 242 I HN 0.063 nan 8.210 nan 0.000 0.409 243 C N 0.510 119.788 119.300 -0.037 0.000 2.413 243 C HA -0.156 4.303 4.460 -0.001 0.000 0.276 243 C C 2.945 177.960 174.990 0.042 0.000 1.236 243 C CA 0.920 59.924 59.018 -0.023 0.000 1.735 243 C CB -1.203 26.512 27.740 -0.042 0.000 2.031 243 C HN 0.411 nan 8.230 nan 0.000 0.474 244 R N 0.807 121.298 120.500 -0.016 0.000 2.081 244 R HA -0.109 4.231 4.340 -0.001 0.000 0.235 244 R C 1.909 178.220 176.300 0.019 0.000 1.131 244 R CA 1.737 57.837 56.100 -0.000 0.000 0.960 244 R CB -0.523 29.726 30.300 -0.086 0.000 0.856 244 R HN 0.707 nan 8.270 nan 0.000 0.436 245 N N 0.043 118.752 118.700 0.015 0.000 2.084 245 N HA -0.197 4.542 4.740 -0.001 0.000 0.190 245 N C 1.660 177.114 175.510 -0.093 0.000 1.030 245 N CA 1.112 54.172 53.050 0.017 0.000 0.849 245 N CB -0.246 38.275 38.487 0.057 0.000 1.012 245 N HN 0.085 nan 8.380 nan 0.000 0.423 246 F N 2.125 121.906 119.950 -0.282 0.000 2.095 246 F HA -0.083 4.444 4.527 -0.001 0.000 0.298 246 F C 1.862 177.356 175.800 -0.510 0.000 1.104 246 F CA 1.229 58.851 58.000 -0.629 0.000 1.232 246 F CB -0.315 38.512 39.000 -0.289 0.000 0.987 246 F HN -0.052 nan 8.300 nan 0.000 0.475 247 L N -0.070 121.096 121.223 -0.094 0.000 2.265 247 L HA -0.126 4.214 4.340 -0.001 0.000 0.215 247 L C 2.689 179.617 176.870 0.096 0.000 1.117 247 L CA 0.912 55.767 54.840 0.026 0.000 0.782 247 L CB -1.514 40.660 42.059 0.191 0.000 0.914 247 L HN 0.385 nan 8.230 nan 0.000 0.441 248 G N 0.411 109.210 108.800 -0.002 0.000 2.453 248 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.215 248 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.215 248 G C 1.297 176.293 174.900 0.160 0.000 1.201 248 G CA 1.136 46.293 45.100 0.095 0.000 0.784 248 G HN 0.597 nan 8.290 nan 0.000 0.545 249 H N -1.752 117.382 119.070 0.107 0.000 2.352 249 H HA -0.117 4.439 4.556 -0.001 0.000 0.299 249 H C 2.207 177.613 175.328 0.130 0.000 1.097 249 H CA 1.314 57.430 56.048 0.114 0.000 1.311 249 H CB -1.056 28.779 29.762 0.122 0.000 1.377 249 H HN 0.517 nan 8.280 nan 0.000 0.504 250 W N 0.740 121.959 121.300 -0.135 0.000 2.381 250 W HA -0.194 4.466 4.660 -0.001 0.000 0.301 250 W C 2.157 178.724 176.519 0.080 0.000 1.205 250 W CA 1.600 58.770 57.345 -0.291 0.000 1.285 250 W CB -0.623 28.253 29.460 -0.973 0.000 1.133 250 W HN 0.203 nan 8.180 nan 0.000 0.521 251 Y N 1.705 122.117 120.300 0.188 0.000 2.224 251 Y HA -0.249 4.300 4.550 -0.001 0.000 0.289 251 Y C 2.057 177.975 175.900 0.030 0.000 1.146 251 Y CA 2.454 60.594 58.100 0.065 0.000 1.182 251 Y CB -0.728 37.827 38.460 0.159 0.000 0.983 251 Y HN -0.111 nan 8.280 nan 0.000 0.524 252 D N -0.842 119.573 120.400 0.026 0.000 2.117 252 D HA -0.193 4.447 4.640 -0.001 0.000 0.197 252 D C 2.414 178.621 176.300 -0.156 0.000 0.987 252 D CA 1.585 55.544 54.000 -0.068 0.000 0.829 252 D CB -0.535 40.310 40.800 0.074 0.000 0.961 252 D HN 0.378 nan 8.370 nan 0.000 0.460 253 S N -0.678 114.980 115.700 -0.069 0.000 2.402 253 S HA -0.209 4.260 4.470 -0.001 0.000 0.229 253 S C 2.031 176.438 174.600 -0.321 0.000 1.021 253 S CA 0.706 58.877 58.200 -0.048 0.000 0.974 253 S CB -0.373 62.967 63.200 0.233 0.000 0.800 253 S HN 0.354 nan 8.310 nan 0.000 0.484 254 Y N 1.884 121.756 120.300 -0.713 0.000 2.114 254 Y HA -0.077 4.473 4.550 -0.001 0.000 0.284 254 Y C 2.184 177.667 175.900 -0.695 0.000 1.143 254 Y CA 1.859 59.260 58.100 -1.164 0.000 1.135 254 Y CB -0.803 36.947 38.460 -1.182 0.000 0.980 254 Y HN 0.108 nan 8.280 nan 0.000 0.499 255 V N 1.620 121.064 119.914 -0.784 0.000 2.343 255 V HA -0.366 3.754 4.120 -0.001 0.000 0.247 255 V C 1.874 177.690 176.094 -0.462 0.000 1.051 255 V CA 2.405 64.310 62.300 -0.659 0.000 1.036 255 V CB -0.895 30.630 31.823 -0.497 0.000 0.654 255 V HN 0.550 nan 8.190 nan 0.000 0.451 256 N N 0.625 119.108 118.700 -0.363 0.000 2.069 256 N HA -0.173 4.567 4.740 -0.001 0.000 0.191 256 N C 1.932 177.280 175.510 -0.271 0.000 1.031 256 N CA 1.235 54.138 53.050 -0.245 0.000 0.852 256 N CB -0.362 38.029 38.487 -0.161 0.000 1.018 256 N HN 0.488 nan 8.380 nan 0.000 0.423 257 A N 0.930 123.535 122.820 -0.359 0.000 2.024 257 A HA -0.163 4.156 4.320 -0.001 0.000 0.220 257 A C 2.309 179.739 177.584 -0.256 0.000 1.164 257 A CA 1.951 53.779 52.037 -0.347 0.000 0.643 257 A CB -1.040 17.623 19.000 -0.561 0.000 0.806 257 A HN 0.514 nan 8.150 nan 0.000 0.451 258 T N -2.975 111.411 114.554 -0.281 0.000 3.085 258 T HA 0.081 4.431 4.350 -0.001 0.000 0.263 258 T C 1.168 175.779 174.700 -0.149 0.000 1.127 258 T CA 1.182 63.183 62.100 -0.164 0.000 1.103 258 T CB -0.140 68.518 68.868 -0.350 0.000 0.921 258 T HN 0.582 nan 8.240 nan 0.000 0.510 259 K N 0.849 121.143 120.400 -0.177 0.000 2.447 259 K HA 0.377 4.696 4.320 -0.001 0.000 0.205 259 K C 1.870 178.391 176.600 -0.131 0.000 1.059 259 K CA 0.183 56.394 56.287 -0.126 0.000 1.065 259 K CB 0.072 32.503 32.500 -0.114 0.000 0.885 259 K HN 0.454 nan 8.250 nan 0.000 0.545 260 I N -1.005 119.427 120.570 -0.229 0.000 2.285 260 I HA -0.223 3.946 4.170 -0.001 0.000 0.253 260 I C 0.042 176.054 176.117 -0.176 0.000 1.104 260 I CA 1.487 62.608 61.300 -0.298 0.000 1.372 260 I CB -0.281 37.450 38.000 -0.448 0.000 1.057 260 I HN -0.192 nan 8.210 nan 0.000 0.431 292 I N 2.304 122.791 120.570 -0.137 0.000 2.617 292 I HA -0.070 4.099 4.170 -0.001 0.000 0.256 292 I C 0.988 177.127 176.117 0.038 0.000 1.167 292 I CA 1.397 62.667 61.300 -0.049 0.000 1.469 292 I CB -0.208 37.822 38.000 0.051 0.000 1.098 292 I HN 0.296 nan 8.210 nan 0.000 0.436 293 D N 0.632 121.016 120.400 -0.026 0.000 2.097 293 D HA -0.242 4.398 4.640 -0.001 0.000 0.195 293 D C 2.222 178.567 176.300 0.076 0.000 0.989 293 D CA 2.021 56.047 54.000 0.042 0.000 0.827 293 D CB -0.588 40.206 40.800 -0.011 0.000 0.966 293 D HN 0.514 nan 8.370 nan 0.000 0.456 294 Y N 0.954 121.214 120.300 -0.066 0.000 2.583 294 Y HA 0.058 4.608 4.550 -0.001 0.000 0.293 294 Y C 2.496 178.194 175.900 -0.337 0.000 1.157 294 Y CA 1.282 59.226 58.100 -0.259 0.000 1.315 294 Y CB -1.094 37.249 38.460 -0.194 0.000 1.021 294 Y HN 0.155 nan 8.280 nan 0.000 0.536 295 S N 0.667 116.310 115.700 -0.095 0.000 2.390 295 S HA -0.410 4.060 4.470 -0.001 0.000 0.234 295 S C 1.938 176.567 174.600 0.049 0.000 1.063 295 S CA 2.335 60.555 58.200 0.034 0.000 1.108 295 S CB -1.855 61.458 63.200 0.188 0.000 0.975 295 S HN 1.310 nan 8.310 nan 0.000 0.442 296 Y N 2.111 122.469 120.300 0.097 0.000 2.241 296 Y HA -0.043 4.507 4.550 -0.001 0.000 0.286 296 Y C 1.939 177.868 175.900 0.049 0.000 1.166 296 Y CA 1.427 59.565 58.100 0.063 0.000 1.203 296 Y CB -1.147 37.335 38.460 0.037 0.000 0.977 296 Y HN 0.409 nan 8.280 nan 0.000 0.529 297 E N 1.023 120.839 120.200 -0.640 0.000 2.274 297 E HA -0.036 4.314 4.350 -0.001 0.000 0.194 297 E C 1.553 178.087 176.600 -0.110 0.000 0.996 297 E CA 1.367 57.546 56.400 -0.368 0.000 0.840 297 E CB -0.190 29.228 29.700 -0.470 0.000 0.772 297 E HN 0.862 nan 8.360 nan 0.000 0.491 298 I N -2.221 118.316 120.570 -0.056 0.000 3.927 298 I HA 0.290 4.459 4.170 -0.001 0.000 0.332 298 I C -0.042 176.153 176.117 0.131 0.000 1.485 298 I CA -0.411 60.910 61.300 0.035 0.000 1.131 298 I CB 0.202 38.218 38.000 0.025 0.000 1.092 298 I HN -0.178 nan 8.210 nan 0.000 0.410 299 N N 2.426 121.196 118.700 0.118 0.000 2.312 299 N HA 0.427 5.167 4.740 -0.001 0.000 0.296 299 N C -2.764 172.752 175.510 0.011 0.000 1.193 299 N CA -1.302 51.832 53.050 0.140 0.000 0.773 299 N CB 2.544 41.154 38.487 0.205 0.000 1.435 299 N HN -0.132 nan 8.380 nan 0.000 0.484 300 P HA 0.124 nan 4.420 nan 0.000 0.249 300 P C -0.770 176.514 177.300 -0.026 0.000 1.737 300 P CA 0.110 63.155 63.100 -0.092 0.000 1.128 300 P CB -0.144 31.471 31.700 -0.141 0.000 1.942 301 V N 2.424 122.347 119.914 0.015 0.000 2.380 301 V HA 0.791 4.910 4.120 -0.001 0.000 0.286 301 V C 0.684 176.804 176.094 0.042 0.000 1.015 301 V CA 0.195 62.511 62.300 0.027 0.000 0.834 301 V CB 1.119 32.984 31.823 0.070 0.000 1.009 301 V HN 0.746 nan 8.190 nan 0.000 0.428 302 G N 3.819 112.633 108.800 0.023 0.000 2.291 302 G HA2 0.205 4.165 3.960 -0.001 0.000 0.249 302 G HA3 0.205 4.165 3.960 -0.001 0.000 0.249 302 G C -0.160 174.748 174.900 0.013 0.000 1.340 302 G CA -0.060 45.053 45.100 0.022 0.000 1.017 302 G HN 0.916 nan 8.290 nan 0.000 0.470 303 T N 0.000 114.565 114.554 0.019 0.000 2.802 303 T HA 0.507 4.856 4.350 -0.001 0.000 0.305 303 T C -1.013 173.689 174.700 0.003 0.000 1.053 303 T CA -0.119 61.991 62.100 0.018 0.000 1.058 303 T CB 1.587 70.486 68.868 0.051 0.000 0.988 303 T HN 0.289 nan 8.240 nan 0.000 0.539 304 P HA -0.090 nan 4.420 nan 0.000 0.216 304 P C 1.179 178.463 177.300 -0.028 0.000 1.150 304 P CA 1.184 64.270 63.100 -0.024 0.000 0.837 304 P CB 0.021 31.706 31.700 -0.025 0.000 0.786 305 E N 0.047 120.234 120.200 -0.023 0.000 2.110 305 E HA -0.176 4.173 4.350 -0.001 0.000 0.193 305 E C 2.040 178.626 176.600 -0.024 0.000 0.988 305 E CA 1.116 57.490 56.400 -0.042 0.000 0.804 305 E CB -0.675 28.997 29.700 -0.046 0.000 0.745 305 E HN 0.429 nan 8.360 nan 0.000 0.458 306 E N -0.188 120.008 120.200 -0.006 0.000 2.072 306 E HA -0.163 4.186 4.350 -0.001 0.000 0.191 306 E C 2.046 178.643 176.600 -0.005 0.000 0.985 306 E CA 1.136 57.537 56.400 0.002 0.000 0.801 306 E CB -0.142 29.568 29.700 0.017 0.000 0.750 306 E HN 0.293 nan 8.360 nan 0.000 0.452 307 C N 0.505 119.801 119.300 -0.006 0.000 2.429 307 C HA -0.110 4.349 4.460 -0.001 0.000 0.277 307 C C 2.583 177.556 174.990 -0.029 0.000 1.262 307 C CA 0.307 59.318 59.018 -0.012 0.000 1.733 307 C CB -0.763 26.997 27.740 0.034 0.000 2.010 307 C HN 0.391 nan 8.230 nan 0.000 0.483 308 I N 1.518 122.072 120.570 -0.028 0.000 2.163 308 I HA -0.243 3.927 4.170 -0.001 0.000 0.243 308 I C 2.760 178.875 176.117 -0.003 0.000 1.085 308 I CA 1.719 63.010 61.300 -0.014 0.000 1.347 308 I CB -0.552 37.440 38.000 -0.013 0.000 1.044 308 I HN 0.291 nan 8.210 nan 0.000 0.408 309 A N 0.962 123.777 122.820 -0.009 0.000 1.883 309 A HA -0.198 4.122 4.320 -0.001 0.000 0.217 309 A C 2.281 179.868 177.584 0.004 0.000 1.186 309 A CA 1.729 53.767 52.037 0.000 0.000 0.624 309 A CB -0.909 18.090 19.000 -0.002 0.000 0.822 309 A HN 0.380 nan 8.150 nan 0.000 0.444 310 I N -0.275 120.288 120.570 -0.012 0.000 2.142 310 I HA -0.266 3.903 4.170 -0.001 0.000 0.240 310 I C 2.331 178.440 176.117 -0.014 0.000 1.078 310 I CA 1.494 62.785 61.300 -0.015 0.000 1.343 310 I CB -0.340 37.636 38.000 -0.040 0.000 1.046 310 I HN 0.304 nan 8.210 nan 0.000 0.405 311 I N 0.019 120.546 120.570 -0.073 0.000 2.226 311 I HA -0.296 3.873 4.170 -0.001 0.000 0.245 311 I C 2.621 178.791 176.117 0.087 0.000 1.100 311 I CA 1.235 62.520 61.300 -0.024 0.000 1.374 311 I CB -0.351 37.621 38.000 -0.046 0.000 1.057 311 I HN 0.270 nan 8.210 nan 0.000 0.413 312 Q N 1.022 120.860 119.800 0.062 0.000 2.170 312 Q HA -0.265 4.075 4.340 -0.001 0.000 0.203 312 Q C 2.115 178.156 176.000 0.067 0.000 0.976 312 Q CA 1.657 57.501 55.803 0.070 0.000 0.858 312 Q CB -0.238 28.532 28.738 0.054 0.000 0.907 312 Q HN 0.514 nan 8.270 nan 0.000 0.433 313 Q N -0.356 119.481 119.800 0.062 0.000 2.050 313 Q HA -0.210 4.130 4.340 -0.001 0.000 0.202 313 Q C 1.038 177.084 176.000 0.078 0.000 0.980 313 Q CA 1.841 57.681 55.803 0.061 0.000 0.840 313 Q CB -0.100 28.669 28.738 0.053 0.000 0.898 313 Q HN 0.390 nan 8.270 nan 0.000 0.424 314 D N 0.438 120.905 120.400 0.112 0.000 2.117 314 D HA -0.113 4.527 4.640 -0.001 0.000 0.198 314 D C 1.978 178.341 176.300 0.104 0.000 0.982 314 D CA 1.095 55.173 54.000 0.129 0.000 0.828 314 D CB -0.159 40.781 40.800 0.233 0.000 0.967 314 D HN 0.367 nan 8.370 nan 0.000 0.464 315 I N 1.188 121.825 120.570 0.112 0.000 2.208 315 I HA -0.252 3.917 4.170 -0.001 0.000 0.245 315 I C 1.778 177.932 176.117 0.061 0.000 1.097 315 I CA 1.072 62.424 61.300 0.086 0.000 1.363 315 I CB -0.139 37.914 38.000 0.087 0.000 1.051 315 I HN -0.116 nan 8.210 nan 0.000 0.413 316 D N 0.991 121.426 120.400 0.059 0.000 2.144 316 D HA -0.136 4.504 4.640 -0.001 0.000 0.199 316 D C 2.158 178.482 176.300 0.041 0.000 0.984 316 D CA 1.537 55.565 54.000 0.047 0.000 0.834 316 D CB -0.083 40.743 40.800 0.044 0.000 0.955 316 D HN 0.376 nan 8.370 nan 0.000 0.465 317 A N -0.017 122.829 122.820 0.043 0.000 2.072 317 A HA -0.020 4.300 4.320 -0.001 0.000 0.216 317 A C 2.142 179.738 177.584 0.021 0.000 1.156 317 A CA 1.744 53.801 52.037 0.035 0.000 0.701 317 A CB -0.207 18.816 19.000 0.039 0.000 0.816 317 A HN 0.345 nan 8.150 nan 0.000 0.458 318 T N -6.135 108.433 114.554 0.022 0.000 2.969 318 T HA 0.414 4.763 4.350 -0.001 0.000 0.250 318 T C 1.493 176.203 174.700 0.017 0.000 1.021 318 T CA 1.144 63.246 62.100 0.004 0.000 1.003 318 T CB 0.294 69.155 68.868 -0.012 0.000 1.040 318 T HN 1.580 nan 8.240 nan 0.000 0.492 319 G N 1.715 110.534 108.800 0.031 0.000 2.184 319 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.264 319 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.264 319 G C 0.098 175.023 174.900 0.041 0.000 0.975 319 G CA 0.220 45.342 45.100 0.037 0.000 0.642 319 G HN 0.678 nan 8.290 nan 0.000 0.536 320 I N 1.637 122.232 120.570 0.041 0.000 2.696 320 I HA 0.286 4.455 4.170 -0.001 0.000 0.284 320 I C 0.881 177.018 176.117 0.034 0.000 1.129 320 I CA 0.651 61.979 61.300 0.047 0.000 1.410 320 I CB 0.815 38.841 38.000 0.044 0.000 1.399 320 I HN 0.286 nan 8.210 nan 0.000 0.579 321 D N 3.293 123.701 120.400 0.013 0.000 2.599 321 D HA 0.066 4.705 4.640 -0.001 0.000 0.249 321 D C -0.298 175.949 176.300 -0.088 0.000 1.313 321 D CA -0.249 53.733 54.000 -0.030 0.000 0.815 321 D CB -0.039 40.746 40.800 -0.027 0.000 1.077 321 D HN 0.260 nan 8.370 nan 0.000 0.492 322 N N 1.264 119.934 118.700 -0.049 0.000 2.540 322 N HA 0.227 4.966 4.740 -0.001 0.000 0.275 322 N C -1.384 174.110 175.510 -0.026 0.000 1.053 322 N CA -0.392 52.620 53.050 -0.063 0.000 0.876 322 N CB 1.097 39.601 38.487 0.028 0.000 1.284 322 N HN -0.028 nan 8.380 nan 0.000 0.518 323 I N 3.219 123.753 120.570 -0.060 0.000 2.330 323 I HA 0.323 4.493 4.170 -0.001 0.000 0.289 323 I C 0.014 176.265 176.117 0.224 0.000 1.001 323 I CA -0.726 60.674 61.300 0.167 0.000 1.193 323 I CB 0.415 38.621 38.000 0.343 0.000 1.345 323 I HN 0.348 nan 8.210 nan 0.000 0.461 324 C N 6.023 125.383 119.300 0.101 0.000 2.298 324 C HA 0.644 5.103 4.460 -0.001 0.000 0.323 324 C C 0.382 175.361 174.990 -0.020 0.000 1.284 324 C CA -0.509 58.405 59.018 -0.173 0.000 1.577 324 C CB 0.432 27.729 27.740 -0.738 0.000 2.249 324 C HN 0.811 nan 8.230 nan 0.000 0.497 325 C N 2.267 121.506 119.300 -0.102 0.000 2.634 325 C HA 0.893 5.352 4.460 -0.001 0.000 0.313 325 C C 0.658 175.519 174.990 -0.214 0.000 1.198 325 C CA -0.396 58.533 59.018 -0.148 0.000 1.605 325 C CB 1.383 28.815 27.740 -0.513 0.000 2.196 325 C HN 1.092 nan 8.230 nan 0.000 0.486 326 G N 0.590 109.215 108.800 -0.292 0.000 2.417 326 G HA2 0.630 4.590 3.960 -0.001 0.000 0.320 326 G HA3 0.630 4.590 3.960 -0.001 0.000 0.320 326 G C -0.503 174.035 174.900 -0.603 0.000 1.204 326 G CA -0.128 44.801 45.100 -0.285 0.000 0.923 326 G HN 0.693 nan 8.290 nan 0.000 0.466 327 F N 0.282 120.066 119.950 -0.275 0.000 2.682 327 F HA 0.226 4.753 4.527 -0.001 0.000 0.308 327 F C 2.050 177.662 175.800 -0.313 0.000 1.093 327 F CA -0.156 57.673 58.000 -0.285 0.000 1.244 327 F CB 0.786 39.640 39.000 -0.243 0.000 1.052 327 F HN 0.508 nan 8.300 nan 0.000 0.573 328 E N 0.775 120.859 120.200 -0.194 0.000 2.267 328 E HA -0.188 4.161 4.350 -0.001 0.000 0.197 328 E C 2.302 178.565 176.600 -0.562 0.000 0.998 328 E CA 0.914 57.174 56.400 -0.234 0.000 0.830 328 E CB -0.081 29.558 29.700 -0.102 0.000 0.751 328 E HN 0.392 nan 8.360 nan 0.000 0.491 329 A N 1.457 123.656 122.820 -1.035 0.000 2.121 329 A HA -0.151 4.168 4.320 -0.001 0.000 0.218 329 A C 1.606 178.815 177.584 -0.626 0.000 1.154 329 A CA 0.767 51.792 52.037 -1.686 0.000 0.679 329 A CB -0.321 17.818 19.000 -1.436 0.000 0.795 329 A HN 0.207 nan 8.150 nan 0.000 0.458 330 N N -0.191 118.307 118.700 -0.337 0.000 2.443 330 N HA 0.039 4.778 4.740 -0.001 0.000 0.184 330 N C 1.125 176.602 175.510 -0.055 0.000 1.037 330 N CA 1.158 54.127 53.050 -0.134 0.000 0.896 330 N CB 0.071 38.530 38.487 -0.047 0.000 0.959 330 N HN 0.640 nan 8.380 nan 0.000 0.442 331 G N 0.183 108.966 108.800 -0.029 0.000 2.253 331 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.190 331 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.190 331 G C -0.543 174.377 174.900 0.033 0.000 1.274 331 G CA -0.046 45.074 45.100 0.033 0.000 1.275 331 G HN 0.369 nan 8.290 nan 0.000 0.518 332 S N 0.072 115.786 115.700 0.024 0.000 2.634 332 S HA 0.471 4.940 4.470 -0.001 0.000 0.261 332 S C 1.222 175.823 174.600 0.002 0.000 1.271 332 S CA 0.948 59.158 58.200 0.016 0.000 0.985 332 S CB 1.718 64.926 63.200 0.013 0.000 0.968 332 S HN 1.002 nan 8.310 nan 0.000 0.568 333 E N 0.322 120.521 120.200 -0.002 0.000 2.118 333 E HA -0.261 4.089 4.350 -0.001 0.000 0.195 333 E C 1.884 178.471 176.600 -0.021 0.000 0.992 333 E CA 1.473 57.865 56.400 -0.013 0.000 0.804 333 E CB -0.177 29.517 29.700 -0.011 0.000 0.741 333 E HN 0.843 nan 8.360 nan 0.000 0.458 334 E N 0.263 120.455 120.200 -0.014 0.000 2.072 334 E HA -0.221 4.128 4.350 -0.001 0.000 0.191 334 E C 1.762 178.350 176.600 -0.020 0.000 0.985 334 E CA 1.241 57.632 56.400 -0.016 0.000 0.801 334 E CB 0.056 29.751 29.700 -0.008 0.000 0.750 334 E HN 0.379 nan 8.360 nan 0.000 0.452 335 E N 0.214 120.405 120.200 -0.014 0.000 2.152 335 E HA -0.119 4.230 4.350 -0.001 0.000 0.192 335 E C 2.187 178.773 176.600 -0.024 0.000 0.983 335 E CA 0.716 57.108 56.400 -0.013 0.000 0.818 335 E CB 0.035 29.732 29.700 -0.004 0.000 0.758 335 E HN 0.360 nan 8.360 nan 0.000 0.467 336 I N 0.933 121.483 120.570 -0.033 0.000 2.202 336 I HA -0.254 3.915 4.170 -0.001 0.000 0.242 336 I C 2.318 178.367 176.117 -0.114 0.000 1.091 336 I CA 1.039 62.310 61.300 -0.047 0.000 1.368 336 I CB -0.131 37.844 38.000 -0.042 0.000 1.058 336 I HN 0.093 nan 8.210 nan 0.000 0.410 337 I N 0.758 121.267 120.570 -0.101 0.000 2.286 337 I HA -0.302 3.868 4.170 -0.001 0.000 0.248 337 I C 2.767 178.819 176.117 -0.108 0.000 1.115 337 I CA 1.302 62.529 61.300 -0.121 0.000 1.392 337 I CB -0.434 37.520 38.000 -0.077 0.000 1.065 337 I HN 0.199 nan 8.210 nan 0.000 0.418 338 A N 0.757 123.537 122.820 -0.067 0.000 1.902 338 A HA -0.241 4.079 4.320 -0.001 0.000 0.217 338 A C 2.519 180.075 177.584 -0.048 0.000 1.181 338 A CA 2.266 54.276 52.037 -0.045 0.000 0.623 338 A CB -0.868 18.117 19.000 -0.024 0.000 0.818 338 A HN 0.533 nan 8.150 nan 0.000 0.443 339 S N -0.265 115.409 115.700 -0.045 0.000 2.368 339 S HA -0.206 4.264 4.470 -0.001 0.000 0.225 339 S C 2.042 176.604 174.600 -0.064 0.000 1.030 339 S CA 1.793 60.004 58.200 0.019 0.000 0.999 339 S CB -0.666 62.609 63.200 0.125 0.000 0.844 339 S HN 0.488 nan 8.310 nan 0.000 0.459 340 M N 1.419 120.778 119.600 -0.401 0.000 2.080 340 M HA -0.069 4.411 4.480 -0.001 0.000 0.260 340 M C 2.496 178.725 176.300 -0.119 0.000 1.068 340 M CA 1.678 56.608 55.300 -0.616 0.000 1.109 340 M CB -0.422 31.820 32.600 -0.597 0.000 1.342 340 M HN 0.281 nan 8.290 nan 0.000 0.405 341 K N -0.044 120.305 120.400 -0.084 0.000 2.148 341 K HA -0.136 4.184 4.320 -0.001 0.000 0.204 341 K C 1.880 178.474 176.600 -0.010 0.000 1.050 341 K CA 0.969 57.233 56.287 -0.037 0.000 0.942 341 K CB -0.263 32.212 32.500 -0.041 0.000 0.724 341 K HN 0.174 nan 8.250 nan 0.000 0.446 342 L N 0.486 121.714 121.223 0.008 0.000 2.156 342 L HA -0.073 4.266 4.340 -0.001 0.000 0.208 342 L C 1.876 178.770 176.870 0.040 0.000 1.095 342 L CA 1.336 56.178 54.840 0.003 0.000 0.770 342 L CB -0.483 41.547 42.059 -0.048 0.000 0.914 342 L HN 0.051 nan 8.230 nan 0.000 0.439 343 F N 0.020 119.960 119.950 -0.016 0.000 2.146 343 F HA -0.230 4.297 4.527 -0.001 0.000 0.298 343 F C 2.633 178.365 175.800 -0.113 0.000 1.096 343 F CA 2.037 60.051 58.000 0.023 0.000 1.275 343 F CB -0.273 38.870 39.000 0.239 0.000 1.008 343 F HN 0.282 nan 8.300 nan 0.000 0.480 344 Q N 0.171 119.984 119.800 0.023 0.000 2.061 344 Q HA -0.234 4.106 4.340 -0.001 0.000 0.204 344 Q C 2.286 178.146 176.000 -0.234 0.000 0.984 344 Q CA 2.645 58.328 55.803 -0.199 0.000 0.846 344 Q CB -0.302 28.339 28.738 -0.161 0.000 0.902 344 Q HN 0.543 nan 8.270 nan 0.000 0.421 345 S N -0.891 114.730 115.700 -0.132 0.000 2.395 345 S HA -0.058 4.412 4.470 -0.001 0.000 0.225 345 S C 0.874 175.443 174.600 -0.051 0.000 1.027 345 S CA 1.201 59.342 58.200 -0.097 0.000 0.965 345 S CB 0.073 63.254 63.200 -0.032 0.000 0.812 345 S HN 0.369 nan 8.310 nan 0.000 0.482 346 D N -0.227 120.157 120.400 -0.026 0.000 2.433 346 D HA 0.347 4.986 4.640 -0.001 0.000 0.211 346 D C 1.274 177.630 176.300 0.094 0.000 1.114 346 D CA 0.117 54.187 54.000 0.117 0.000 0.837 346 D CB 1.069 41.915 40.800 0.077 0.000 0.984 346 D HN 0.344 nan 8.370 nan 0.000 0.505 347 V N -0.397 119.387 119.914 -0.217 0.000 2.950 347 V HA 0.029 4.148 4.120 -0.001 0.000 0.231 347 V C 2.158 177.981 176.094 -0.453 0.000 1.205 347 V CA 0.240 62.302 62.300 -0.396 0.000 1.239 347 V CB -0.294 30.992 31.823 -0.894 0.000 1.050 347 V HN 0.045 nan 8.190 nan 0.000 0.498 348 M N 0.937 120.072 119.600 -0.775 0.000 2.113 348 M HA -0.198 4.281 4.480 -0.001 0.000 0.255 348 M C -0.270 175.825 176.300 -0.341 0.000 1.073 348 M CA 2.654 57.555 55.300 -0.665 0.000 1.091 348 M CB -1.752 30.314 32.600 -0.890 0.000 1.309 348 M HN 0.302 nan 8.290 nan 0.000 0.407 349 P HA -0.132 nan 4.420 nan 0.000 0.225 349 P C 0.492 177.460 177.300 -0.554 0.000 1.148 349 P CA 1.402 64.143 63.100 -0.599 0.000 0.779 349 P CB -0.221 30.876 31.700 -1.004 0.000 0.780 350 Y N -1.726 118.535 120.300 -0.066 0.000 2.449 350 Y HA 0.232 4.781 4.550 -0.001 0.000 0.254 350 Y C 1.239 177.137 175.900 -0.003 0.000 1.140 350 Y CA -0.513 57.565 58.100 -0.036 0.000 1.272 350 Y CB -0.566 37.860 38.460 -0.057 0.000 1.114 350 Y HN -0.169 nan 8.280 nan 0.000 0.525 351 L N 1.937 123.232 121.223 0.121 0.000 2.397 351 L HA 0.207 4.547 4.340 -0.001 0.000 0.271 351 L C 0.077 177.009 176.870 0.104 0.000 1.148 351 L CA -0.070 54.848 54.840 0.130 0.000 0.825 351 L CB 0.536 42.710 42.059 0.192 0.000 1.117 351 L HN -0.051 nan 8.230 nan 0.000 0.456 352 K N 2.918 123.369 120.400 0.085 0.000 2.318 352 K HA 0.403 4.723 4.320 -0.001 0.000 0.249 352 K C -0.671 175.959 176.600 0.052 0.000 0.942 352 K CA -0.807 55.517 56.287 0.062 0.000 0.808 352 K CB 2.132 34.666 32.500 0.057 0.000 1.189 352 K HN 0.513 nan 8.250 nan 0.000 0.428 353 E N 1.607 121.829 120.200 0.038 0.000 2.404 353 E HA -0.015 4.334 4.350 -0.001 0.000 0.261 353 E C -0.016 176.604 176.600 0.034 0.000 1.074 353 E CA 0.016 56.435 56.400 0.031 0.000 0.917 353 E CB 0.753 30.466 29.700 0.022 0.000 0.965 353 E HN 0.248 nan 8.360 nan 0.000 0.433 354 K N 2.322 122.743 120.400 0.035 0.000 2.511 354 K HA -0.106 4.213 4.320 -0.001 0.000 0.280 354 K C -0.310 176.308 176.600 0.030 0.000 1.008 354 K CA 0.010 56.318 56.287 0.035 0.000 1.050 354 K CB 0.439 32.960 32.500 0.035 0.000 0.889 354 K HN 0.241 nan 8.250 nan 0.000 0.484 355 Q N 0.000 119.818 119.800 0.030 0.000 2.315 355 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 355 Q CA 0.000 55.819 55.803 0.026 0.000 1.022 355 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 355 Q HN 0.000 nan 8.270 nan 0.000 0.481