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 1xgr_1_A DATA FIRST_RESID 0 DATA SEQUENCE MDIVLTQSPA TLSVTPGDSV SLScRASQSI SNNLHWYQQK SHESPRLLIK DATA SEQUENCE YASQSISGIP SRFSGSGSGT DFTLSINSVE TEDFGMYFcQ QSNSWPYTFG DATA SEQUENCE GGTKLEIKRA DAAPTVSIFP PSSEQLTSGG ASVVcFLNNF YPKDINVKWK DATA SEQUENCE IDGSERQNGV LNSWTDQDSK DSTYSMSSTL TLTKDEYERH NSYTcEATHK DATA SEQUENCE TSTSPIVKSF NRNEC 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.292 176.300 -0.013 0.000 1.140 0 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 0 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 1 D N 2.694 123.077 120.400 -0.029 0.000 2.458 1 D HA 0.348 4.987 4.640 -0.000 0.000 0.243 1 D C -0.159 176.122 176.300 -0.032 0.000 1.146 1 D CA 0.345 54.316 54.000 -0.048 0.000 0.877 1 D CB 0.652 41.411 40.800 -0.069 0.000 1.176 1 D HN 0.568 nan 8.370 nan 0.000 0.461 2 I N 2.004 122.555 120.570 -0.033 0.000 2.598 2 I HA -0.049 4.121 4.170 -0.000 0.000 0.284 2 I C 0.197 176.299 176.117 -0.025 0.000 1.140 2 I CA -0.100 61.187 61.300 -0.022 0.000 1.420 2 I CB 0.452 38.438 38.000 -0.024 0.000 1.387 2 I HN -0.054 nan 8.210 nan 0.000 0.553 3 V N 8.085 127.994 119.914 -0.009 0.000 2.427 3 V HA 0.355 4.475 4.120 -0.000 0.000 0.286 3 V C 0.133 176.230 176.094 0.005 0.000 1.034 3 V CA -0.572 61.728 62.300 -0.001 0.000 0.893 3 V CB 1.531 33.360 31.823 0.009 0.000 0.982 3 V HN 0.445 nan 8.190 nan 0.000 0.452 4 L N 4.456 125.682 121.223 0.005 0.000 2.305 4 L HA 0.525 4.865 4.340 -0.000 0.000 0.284 4 L C -0.007 176.887 176.870 0.039 0.000 1.013 4 L CA -0.203 54.641 54.840 0.006 0.000 0.819 4 L CB 1.815 43.849 42.059 -0.042 0.000 1.227 4 L HN 0.569 nan 8.230 nan 0.000 0.417 5 T N 2.812 117.397 114.554 0.052 0.000 2.756 5 T HA 0.369 4.719 4.350 -0.000 0.000 0.290 5 T C -0.254 174.499 174.700 0.089 0.000 0.985 5 T CA -0.529 61.611 62.100 0.066 0.000 0.955 5 T CB 1.273 70.175 68.868 0.057 0.000 0.930 5 T HN 0.478 nan 8.240 nan 0.000 0.451 6 Q N 1.654 121.515 119.800 0.101 0.000 2.235 6 Q HA 0.724 5.064 4.340 -0.000 0.000 0.256 6 Q C -0.653 175.411 176.000 0.106 0.000 0.951 6 Q CA -0.751 55.133 55.803 0.134 0.000 0.890 6 Q CB 1.779 30.614 28.738 0.162 0.000 1.279 6 Q HN 0.538 nan 8.270 nan 0.000 0.444 7 S N 1.637 117.404 115.700 0.112 0.000 2.536 7 S HA 0.559 5.028 4.470 -0.000 0.000 0.271 7 S C -2.557 172.081 174.600 0.064 0.000 1.134 7 S CA -1.019 57.225 58.200 0.074 0.000 0.897 7 S CB 1.844 65.080 63.200 0.060 0.000 1.094 7 S HN 0.405 nan 8.310 nan 0.000 0.473 8 P HA 0.456 nan 4.420 nan 0.000 0.282 8 P C 0.396 177.716 177.300 0.032 0.000 1.287 8 P CA -0.542 62.576 63.100 0.030 0.000 0.792 8 P CB 0.409 32.120 31.700 0.018 0.000 1.163 9 A N -0.914 121.917 122.820 0.019 0.000 1.898 9 A HA 0.024 4.344 4.320 -0.000 0.000 0.216 9 A C 1.147 178.738 177.584 0.010 0.000 1.181 9 A CA 2.048 54.093 52.037 0.013 0.000 0.620 9 A CB -1.003 17.995 19.000 -0.004 0.000 0.819 9 A HN 0.585 nan 8.150 nan 0.000 0.442 10 T N -1.526 113.034 114.554 0.011 0.000 2.903 10 T HA 0.605 4.955 4.350 -0.000 0.000 0.299 10 T C -1.625 173.097 174.700 0.037 0.000 1.093 10 T CA -0.526 61.589 62.100 0.025 0.000 1.002 10 T CB 0.966 69.838 68.868 0.007 0.000 1.127 10 T HN 0.176 nan 8.240 nan 0.000 0.488 11 L N 2.915 124.178 121.223 0.067 0.000 2.476 11 L HA 0.531 4.871 4.340 -0.000 0.000 0.269 11 L C -0.416 176.533 176.870 0.133 0.000 0.965 11 L CA -0.700 54.183 54.840 0.072 0.000 0.845 11 L CB 2.381 44.462 42.059 0.038 0.000 1.259 11 L HN 0.605 nan 8.230 nan 0.000 0.403 12 S N 2.599 118.384 115.700 0.140 0.000 2.442 12 S HA 0.739 5.209 4.470 -0.000 0.000 0.297 12 S C -0.423 174.287 174.600 0.184 0.000 1.131 12 S CA -0.553 57.769 58.200 0.203 0.000 1.092 12 S CB 1.506 64.848 63.200 0.237 0.000 0.998 12 S HN 0.417 nan 8.310 nan 0.000 0.478 13 V N 1.459 121.520 119.914 0.246 0.000 3.181 13 V HA 0.765 4.885 4.120 -0.000 0.000 0.308 13 V C -0.482 175.741 176.094 0.215 0.000 1.214 13 V CA -0.850 61.570 62.300 0.200 0.000 1.053 13 V CB 1.752 33.673 31.823 0.163 0.000 1.069 13 V HN 0.593 nan 8.190 nan 0.000 0.441 14 T N 3.043 117.682 114.554 0.141 0.000 2.795 14 T HA 0.570 4.919 4.350 -0.000 0.000 0.282 14 T C -2.744 172.048 174.700 0.153 0.000 0.980 14 T CA -1.035 61.129 62.100 0.108 0.000 1.012 14 T CB 1.329 70.222 68.868 0.042 0.000 0.936 14 T HN 0.736 nan 8.240 nan 0.000 0.457 15 P HA 0.197 nan 4.420 nan 0.000 0.264 15 P C 1.038 178.377 177.300 0.064 0.000 1.183 15 P CA 1.070 64.274 63.100 0.174 0.000 0.763 15 P CB 0.317 32.118 31.700 0.169 0.000 0.807 16 G N 1.771 110.583 108.800 0.019 0.000 2.259 16 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.217 16 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.217 16 G C -0.016 174.869 174.900 -0.025 0.000 1.001 16 G CA -0.328 44.766 45.100 -0.010 0.000 0.627 16 G HN 0.503 nan 8.290 nan 0.000 0.501 17 D N 0.939 121.331 120.400 -0.014 0.000 2.348 17 D HA 0.670 5.309 4.640 -0.000 0.000 0.249 17 D C 0.406 176.665 176.300 -0.067 0.000 1.110 17 D CA 0.238 54.221 54.000 -0.027 0.000 0.967 17 D CB 1.367 42.167 40.800 -0.000 0.000 1.139 17 D HN 0.162 nan 8.370 nan 0.000 0.466 18 S N -0.276 115.381 115.700 -0.073 0.000 2.651 18 S HA 0.703 5.172 4.470 -0.000 0.000 0.291 18 S C -0.662 173.876 174.600 -0.104 0.000 1.141 18 S CA -0.732 57.404 58.200 -0.106 0.000 1.027 18 S CB 1.915 65.058 63.200 -0.094 0.000 1.043 18 S HN 0.244 nan 8.310 nan 0.000 0.530 19 V N 1.202 121.031 119.914 -0.142 0.000 3.147 19 V HA 0.720 4.840 4.120 -0.000 0.000 0.306 19 V C -1.444 174.553 176.094 -0.163 0.000 1.209 19 V CA -0.401 61.817 62.300 -0.137 0.000 1.023 19 V CB 2.603 34.332 31.823 -0.156 0.000 1.059 19 V HN 0.852 nan 8.190 nan 0.000 0.435 20 S N 5.363 120.982 115.700 -0.135 0.000 2.605 20 S HA 0.674 5.144 4.470 -0.000 0.000 0.308 20 S C -0.963 173.559 174.600 -0.131 0.000 1.113 20 S CA -0.457 57.658 58.200 -0.141 0.000 1.049 20 S CB 1.167 64.314 63.200 -0.087 0.000 1.001 20 S HN 0.602 nan 8.310 nan 0.000 0.480 21 L N 2.548 123.650 121.223 -0.201 0.000 2.295 21 L HA 0.616 4.956 4.340 -0.000 0.000 0.285 21 L C 0.385 177.268 176.870 0.023 0.000 1.035 21 L CA -0.539 54.224 54.840 -0.128 0.000 0.806 21 L CB 1.696 43.605 42.059 -0.250 0.000 1.214 21 L HN 0.576 nan 8.230 nan 0.000 0.426 22 S N 2.276 118.070 115.700 0.157 0.000 2.525 22 S HA 0.550 5.020 4.470 -0.000 0.000 0.290 22 S C -0.835 173.989 174.600 0.374 0.000 1.152 22 S CA -0.507 57.848 58.200 0.258 0.000 1.072 22 S CB 1.464 64.750 63.200 0.144 0.000 1.027 22 S HN 0.753 nan 8.310 nan 0.000 0.500 23 c N 5.072 123.919 118.600 0.412 0.000 2.481 23 c HA 0.783 5.353 4.570 -0.000 0.000 0.324 23 c C -0.861 173.381 174.090 0.253 0.000 1.170 23 c CA -0.530 55.955 56.329 0.261 0.000 1.361 23 c CB 0.413 42.944 42.510 0.034 0.000 1.977 23 c HN 1.083 nan 8.230 nan 0.000 0.459 24 R N 3.303 123.902 120.500 0.165 0.000 2.599 24 R HA 0.779 5.119 4.340 -0.000 0.000 0.295 24 R C -0.504 175.866 176.300 0.116 0.000 0.963 24 R CA 0.029 56.224 56.100 0.158 0.000 0.883 24 R CB 1.916 32.278 30.300 0.104 0.000 1.171 24 R HN 0.935 nan 8.270 nan 0.000 0.450 25 A N 1.007 123.913 122.820 0.142 0.000 2.312 25 A HA 0.315 4.635 4.320 -0.000 0.000 0.326 25 A C 0.761 178.384 177.584 0.065 0.000 1.172 25 A CA -0.442 51.647 52.037 0.087 0.000 0.821 25 A CB 1.059 20.124 19.000 0.109 0.000 1.166 25 A HN 0.903 nan 8.150 nan 0.000 0.493 26 S N 1.167 116.890 115.700 0.039 0.000 2.507 26 S HA 0.004 4.474 4.470 -0.000 0.000 0.235 26 S C 0.541 175.160 174.600 0.031 0.000 0.988 26 S CA 0.931 59.149 58.200 0.030 0.000 0.944 26 S CB -0.288 62.924 63.200 0.019 0.000 0.762 26 S HN 0.743 nan 8.310 nan 0.000 0.526 27 Q N 0.123 119.946 119.800 0.040 0.000 2.462 27 Q HA 0.489 4.829 4.340 -0.000 0.000 0.285 27 Q C -1.237 174.800 176.000 0.061 0.000 1.035 27 Q CA -0.617 55.211 55.803 0.040 0.000 0.799 27 Q CB 1.934 30.691 28.738 0.032 0.000 1.452 27 Q HN 0.178 nan 8.270 nan 0.000 0.404 28 S N 0.957 116.691 115.700 0.057 0.000 2.549 28 S HA 0.275 4.744 4.470 -0.000 0.000 0.283 28 S C 0.437 175.091 174.600 0.089 0.000 1.320 28 S CA -0.153 58.092 58.200 0.076 0.000 1.058 28 S CB 0.026 63.256 63.200 0.051 0.000 0.882 28 S HN 0.567 nan 8.310 nan 0.000 0.498 29 I N 1.254 121.907 120.570 0.138 0.000 3.994 29 I HA 0.335 4.505 4.170 -0.000 0.000 0.323 29 I C 0.558 176.758 176.117 0.139 0.000 1.501 29 I CA -0.694 60.668 61.300 0.103 0.000 1.112 29 I CB -0.508 37.510 38.000 0.031 0.000 1.254 29 I HN 0.619 nan 8.210 nan 0.000 0.495 30 S N 3.324 119.126 115.700 0.170 0.000 4.139 30 S HA -0.365 4.105 4.470 -0.000 0.000 0.603 30 S C 0.881 175.642 174.600 0.269 0.000 1.897 30 S CA 2.195 60.491 58.200 0.160 0.000 4.241 30 S CB -1.268 61.991 63.200 0.099 0.000 0.221 30 S HN 0.940 nan 8.310 nan 0.000 0.488 31 N N 1.673 120.491 118.700 0.196 0.000 2.214 31 N HA 0.241 4.981 4.740 -0.000 0.000 0.214 31 N C -0.496 175.082 175.510 0.113 0.000 1.132 31 N CA -0.048 53.139 53.050 0.229 0.000 0.856 31 N CB -0.283 38.316 38.487 0.187 0.000 1.020 31 N HN 0.479 nan 8.380 nan 0.000 0.509 32 N N 1.457 120.166 118.700 0.014 0.000 3.259 32 N HA 0.122 4.862 4.740 -0.000 0.000 0.308 32 N C -1.294 173.834 175.510 -0.636 0.000 1.334 32 N CA -0.101 52.859 53.050 -0.151 0.000 1.202 32 N CB 0.424 38.920 38.487 0.014 0.000 1.485 32 N HN 0.299 nan 8.380 nan 0.000 0.549 33 L N 1.450 122.123 121.223 -0.918 0.000 2.385 33 L HA 0.452 4.792 4.340 -0.000 0.000 0.273 33 L C -1.135 175.041 176.870 -1.156 0.000 0.990 33 L CA -0.576 53.588 54.840 -1.126 0.000 0.821 33 L CB 1.149 42.284 42.059 -1.541 0.000 1.279 33 L HN 0.376 nan 8.230 nan 0.000 0.412 34 H N 3.000 121.737 119.070 -0.555 0.000 2.622 34 H HA 0.331 4.887 4.556 -0.000 0.000 0.363 34 H C -1.523 173.555 175.328 -0.417 0.000 1.151 34 H CA -0.395 55.399 56.048 -0.424 0.000 1.184 34 H CB 1.481 31.004 29.762 -0.399 0.000 1.643 34 H HN 0.598 nan 8.280 nan 0.000 0.531 35 W N 1.710 122.960 121.300 -0.084 0.000 2.529 35 W HA 0.389 5.049 4.660 -0.000 0.000 0.321 35 W C -0.803 175.653 176.519 -0.106 0.000 1.047 35 W CA -0.505 56.844 57.345 0.006 0.000 1.216 35 W CB 0.956 30.437 29.460 0.036 0.000 1.357 35 W HN 0.423 nan 8.180 nan 0.000 0.489 36 Y N 1.538 122.071 120.300 0.388 0.000 2.485 36 Y HA 0.339 4.889 4.550 -0.000 0.000 0.345 36 Y C 0.059 176.066 175.900 0.178 0.000 0.998 36 Y CA -1.185 57.062 58.100 0.245 0.000 1.059 36 Y CB 2.172 40.780 38.460 0.247 0.000 1.234 36 Y HN 0.290 nan 8.280 nan 0.000 0.461 37 Q N 2.880 122.754 119.800 0.123 0.000 2.312 37 Q HA 0.416 4.756 4.340 -0.000 0.000 0.263 37 Q C -1.565 174.387 176.000 -0.080 0.000 0.995 37 Q CA -0.889 54.746 55.803 -0.279 0.000 0.853 37 Q CB 1.879 30.363 28.738 -0.423 0.000 1.300 37 Q HN 0.801 nan 8.270 nan 0.000 0.448 38 Q N 3.664 123.397 119.800 -0.112 0.000 2.294 38 Q HA 0.334 4.673 4.340 -0.000 0.000 0.264 38 Q C -1.468 174.522 176.000 -0.017 0.000 0.992 38 Q CA -0.535 55.279 55.803 0.018 0.000 0.747 38 Q CB 1.377 30.212 28.738 0.162 0.000 1.262 38 Q HN 0.510 nan 8.270 nan 0.000 0.452 39 K N 1.155 121.550 120.400 -0.008 0.000 2.098 39 K HA 0.315 4.635 4.320 -0.000 0.000 0.257 39 K C 0.029 176.649 176.600 0.032 0.000 0.999 39 K CA -0.435 55.859 56.287 0.011 0.000 0.924 39 K CB 1.053 33.567 32.500 0.023 0.000 1.028 39 K HN 0.765 nan 8.250 nan 0.000 0.466 40 S N 0.708 116.412 115.700 0.007 0.000 2.558 40 S HA -0.059 4.411 4.470 -0.000 0.000 0.293 40 S C 0.194 174.814 174.600 0.032 0.000 1.292 40 S CA 0.023 58.199 58.200 -0.040 0.000 1.063 40 S CB -0.312 62.772 63.200 -0.192 0.000 0.831 40 S HN 0.883 nan 8.310 nan 0.000 0.499 41 H N -0.496 118.595 119.070 0.034 0.000 2.861 41 H HA -0.140 4.416 4.556 -0.000 0.000 0.289 41 H C -0.242 175.097 175.328 0.018 0.000 1.176 41 H CA 1.052 57.114 56.048 0.024 0.000 1.146 41 H CB -1.404 28.372 29.762 0.023 0.000 1.330 41 H HN 0.826 nan 8.280 nan 0.000 0.379 42 E N 0.428 120.704 120.200 0.127 0.000 2.393 42 E HA 0.407 4.757 4.350 -0.000 0.000 0.273 42 E C -0.340 176.287 176.600 0.045 0.000 0.918 42 E CA -0.405 56.038 56.400 0.072 0.000 0.773 42 E CB 2.031 31.767 29.700 0.059 0.000 1.275 42 E HN 0.231 nan 8.360 nan 0.000 0.451 43 S N 0.709 116.424 115.700 0.025 0.000 2.632 43 S HA 0.464 4.934 4.470 -0.000 0.000 0.267 43 S C -2.461 172.147 174.600 0.013 0.000 1.276 43 S CA -1.324 56.877 58.200 0.001 0.000 0.998 43 S CB 0.486 63.681 63.200 -0.009 0.000 0.953 43 S HN 0.176 nan 8.310 nan 0.000 0.547 44 P HA 0.237 nan 4.420 nan 0.000 0.266 44 P C -0.651 176.745 177.300 0.160 0.000 1.195 44 P CA -0.110 63.019 63.100 0.049 0.000 0.768 44 P CB 0.337 31.961 31.700 -0.127 0.000 0.838 45 R N 3.050 123.682 120.500 0.220 0.000 2.480 45 R HA 0.428 4.768 4.340 -0.000 0.000 0.306 45 R C -1.029 175.356 176.300 0.142 0.000 0.958 45 R CA -1.076 55.121 56.100 0.161 0.000 0.861 45 R CB 0.647 30.965 30.300 0.031 0.000 1.171 45 R HN 0.326 nan 8.270 nan 0.000 0.445 46 L N 5.822 127.045 121.223 0.000 0.000 2.410 46 L HA 0.145 4.485 4.340 -0.000 0.000 0.273 46 L C -0.170 176.545 176.870 -0.259 0.000 1.144 46 L CA 0.635 55.216 54.840 -0.433 0.000 0.863 46 L CB 0.733 42.551 42.059 -0.402 0.000 1.140 46 L HN 0.858 nan 8.230 nan 0.000 0.463 47 L N 5.212 126.283 121.223 -0.254 0.000 2.445 47 L HA 0.317 4.656 4.340 -0.000 0.000 0.207 47 L C -0.091 176.725 176.870 -0.089 0.000 1.053 47 L CA -0.006 54.713 54.840 -0.202 0.000 0.841 47 L CB 0.190 42.073 42.059 -0.293 0.000 1.074 47 L HN 0.440 nan 8.230 nan 0.000 0.479 48 I N 1.040 121.603 120.570 -0.012 0.000 2.582 48 I HA 0.265 4.435 4.170 -0.000 0.000 0.292 48 I C -0.624 175.530 176.117 0.063 0.000 1.066 48 I CA -0.494 60.853 61.300 0.078 0.000 1.053 48 I CB 1.963 40.084 38.000 0.203 0.000 1.241 48 I HN 0.146 nan 8.210 nan 0.000 0.421 49 K N 3.952 124.394 120.400 0.070 0.000 2.267 49 K HA 0.569 4.889 4.320 -0.000 0.000 0.246 49 K C -1.132 175.557 176.600 0.149 0.000 0.954 49 K CA -0.640 55.700 56.287 0.089 0.000 0.824 49 K CB 1.300 33.778 32.500 -0.037 0.000 1.167 49 K HN 0.325 nan 8.250 nan 0.000 0.431 50 Y N 1.102 121.513 120.300 0.186 0.000 3.037 50 Y HA -0.328 4.222 4.550 -0.000 0.000 0.204 50 Y C 1.118 177.024 175.900 0.010 0.000 1.275 50 Y CA 1.008 59.105 58.100 -0.005 0.000 1.066 50 Y CB -2.458 36.048 38.460 0.076 0.000 1.305 50 Y HN 1.067 nan 8.280 nan 0.000 0.499 51 A N -1.409 121.441 122.820 0.050 0.000 2.617 51 A HA -0.396 3.924 4.320 -0.000 0.000 0.236 51 A C 1.724 179.464 177.584 0.260 0.000 0.514 51 A CA 3.039 55.201 52.037 0.209 0.000 1.126 51 A CB -2.016 17.185 19.000 0.335 0.000 1.393 51 A HN 1.766 nan 8.150 nan 0.000 0.693 52 S N -1.512 114.311 115.700 0.205 0.000 2.820 52 S HA 0.366 4.836 4.470 -0.000 0.000 0.265 52 S C 0.063 174.743 174.600 0.133 0.000 1.043 52 S CA 0.489 58.785 58.200 0.161 0.000 1.245 52 S CB 0.015 63.295 63.200 0.134 0.000 1.187 52 S HN 0.758 nan 8.310 nan 0.000 0.673 53 Q N 2.818 122.709 119.800 0.153 0.000 2.314 53 Q HA 0.476 4.816 4.340 -0.000 0.000 0.258 53 Q C -0.200 175.863 176.000 0.103 0.000 0.954 53 Q CA -0.179 55.702 55.803 0.130 0.000 0.890 53 Q CB 1.118 29.959 28.738 0.171 0.000 1.210 53 Q HN 0.584 nan 8.270 nan 0.000 0.410 54 S N 2.167 117.915 115.700 0.079 0.000 2.586 54 S HA 0.470 4.940 4.470 -0.000 0.000 0.274 54 S C 0.071 174.700 174.600 0.049 0.000 1.281 54 S CA -0.855 57.383 58.200 0.063 0.000 1.035 54 S CB 0.875 64.111 63.200 0.059 0.000 0.962 54 S HN 0.415 nan 8.310 nan 0.000 0.512 55 I N 2.270 122.859 120.570 0.031 0.000 2.331 55 I HA 0.252 4.422 4.170 -0.000 0.000 0.292 55 I C 0.796 176.926 176.117 0.022 0.000 0.998 55 I CA -0.340 60.969 61.300 0.015 0.000 1.267 55 I CB 1.080 39.070 38.000 -0.016 0.000 1.386 55 I HN 0.816 nan 8.210 nan 0.000 0.476 56 S N 4.623 120.337 115.700 0.023 0.000 2.509 56 S HA 0.383 4.853 4.470 -0.000 0.000 0.287 56 S C 1.000 175.613 174.600 0.022 0.000 1.248 56 S CA 0.792 59.007 58.200 0.025 0.000 1.089 56 S CB -0.288 62.926 63.200 0.023 0.000 0.900 56 S HN 1.082 nan 8.310 nan 0.000 0.496 57 G N 4.373 113.190 108.800 0.028 0.000 2.260 57 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.179 57 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.179 57 G C -0.118 174.802 174.900 0.034 0.000 1.002 57 G CA -0.297 44.819 45.100 0.027 0.000 0.677 57 G HN 0.619 nan 8.290 nan 0.000 0.486 58 I N 2.060 122.653 120.570 0.039 0.000 2.385 58 I HA 0.399 4.569 4.170 -0.000 0.000 0.294 58 I C -1.805 174.388 176.117 0.127 0.000 0.988 58 I CA -2.852 58.482 61.300 0.056 0.000 1.265 58 I CB 0.666 38.670 38.000 0.008 0.000 1.388 58 I HN -0.144 nan 8.210 nan 0.000 0.480 59 P HA 0.017 nan 4.420 nan 0.000 0.265 59 P C 0.892 178.308 177.300 0.193 0.000 1.187 59 P CA 0.119 63.342 63.100 0.205 0.000 0.766 59 P CB 0.501 32.360 31.700 0.265 0.000 0.820 60 S N 3.238 118.989 115.700 0.084 0.000 2.474 60 S HA -0.178 4.292 4.470 -0.000 0.000 0.235 60 S C 1.470 176.069 174.600 -0.002 0.000 0.997 60 S CA 0.501 58.731 58.200 0.050 0.000 0.949 60 S CB -0.607 62.606 63.200 0.021 0.000 0.766 60 S HN 0.560 nan 8.310 nan 0.000 0.517 61 R N -0.213 120.234 120.500 -0.088 0.000 2.237 61 R HA 0.111 4.451 4.340 -0.000 0.000 0.219 61 R C -0.438 175.680 176.300 -0.302 0.000 1.080 61 R CA 0.413 56.372 56.100 -0.234 0.000 0.995 61 R CB -0.638 29.444 30.300 -0.362 0.000 0.875 61 R HN 0.401 nan 8.270 nan 0.000 0.462 62 F N 2.076 121.993 119.950 -0.054 0.000 2.411 62 F HA 0.310 4.837 4.527 -0.000 0.000 0.350 62 F C 0.446 176.205 175.800 -0.070 0.000 1.114 62 F CA -0.247 57.709 58.000 -0.073 0.000 1.135 62 F CB 1.588 40.565 39.000 -0.037 0.000 1.120 62 F HN 0.094 nan 8.300 nan 0.000 0.495 63 S N 1.384 117.130 115.700 0.076 0.000 2.550 63 S HA 0.912 5.382 4.470 -0.000 0.000 0.270 63 S C -0.772 173.806 174.600 -0.037 0.000 1.145 63 S CA -0.799 57.417 58.200 0.027 0.000 0.852 63 S CB 1.648 64.850 63.200 0.005 0.000 1.119 63 S HN 0.919 nan 8.310 nan 0.000 0.465 64 G N 0.253 109.061 108.800 0.013 0.000 2.533 64 G HA2 0.812 4.772 3.960 -0.000 0.000 0.304 64 G HA3 0.812 4.772 3.960 -0.000 0.000 0.304 64 G C -0.733 174.231 174.900 0.107 0.000 1.263 64 G CA -0.407 44.714 45.100 0.035 0.000 0.964 64 G HN 1.688 nan 8.290 nan 0.000 0.479 65 S N -1.372 114.422 115.700 0.156 0.000 2.688 65 S HA 0.949 5.419 4.470 -0.000 0.000 0.275 65 S C 0.039 174.747 174.600 0.179 0.000 1.175 65 S CA 0.089 58.372 58.200 0.137 0.000 0.818 65 S CB 1.508 64.743 63.200 0.058 0.000 1.157 65 S HN 2.698 nan 8.310 nan 0.000 0.482 66 G N -0.082 108.753 108.800 0.058 0.000 2.603 66 G HA2 0.442 4.402 3.960 -0.000 0.000 0.686 66 G HA3 0.442 4.402 3.960 -0.000 0.000 0.686 66 G C -0.463 174.307 174.900 -0.216 0.000 1.286 66 G CA 0.166 45.184 45.100 -0.136 0.000 0.871 66 G HN 2.492 nan 8.290 nan 0.000 0.568 67 S N -1.572 113.771 115.700 -0.594 0.000 2.611 67 S HA 0.911 5.380 4.470 -0.000 0.000 0.270 67 S C 1.173 175.495 174.600 -0.462 0.000 1.131 67 S CA 0.692 58.678 58.200 -0.357 0.000 0.826 67 S CB 1.183 64.341 63.200 -0.070 0.000 1.095 67 S HN 3.169 nan 8.310 nan 0.000 0.461 68 G N 1.461 110.208 108.800 -0.087 0.000 3.377 68 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.304 68 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.304 68 G C 0.847 175.774 174.900 0.044 0.000 1.366 68 G CA 1.568 46.655 45.100 -0.023 0.000 1.020 68 G HN 2.362 nan 8.290 nan 0.000 0.621 69 T N -2.421 112.067 114.554 -0.110 0.000 3.087 69 T HA 0.482 4.831 4.350 -0.000 0.000 0.283 69 T C -0.105 174.565 174.700 -0.050 0.000 0.956 69 T CA 1.166 63.297 62.100 0.052 0.000 0.894 69 T CB 0.928 69.821 68.868 0.042 0.000 1.160 69 T HN 0.637 nan 8.240 nan 0.000 0.532 70 D N 0.485 120.626 120.400 -0.431 0.000 2.481 70 D HA 0.593 5.233 4.640 -0.000 0.000 0.246 70 D C -1.348 174.593 176.300 -0.599 0.000 1.109 70 D CA -0.530 53.288 54.000 -0.302 0.000 0.845 70 D CB 0.763 41.452 40.800 -0.184 0.000 1.160 70 D HN 0.176 nan 8.370 nan 0.000 0.534 71 F N 1.101 121.121 119.950 0.117 0.000 2.577 71 F HA 0.629 5.156 4.527 0.000 0.000 0.318 71 F C 0.243 176.222 175.800 0.299 0.000 1.065 71 F CA -0.742 57.381 58.000 0.204 0.000 0.929 71 F CB 2.632 41.766 39.000 0.223 0.000 1.237 71 F HN 0.000 nan 8.300 nan 0.000 0.468 72 T N 2.713 117.535 114.554 0.446 0.000 2.921 72 T HA 0.497 4.847 4.350 -0.000 0.000 0.297 72 T C -1.709 172.932 174.700 -0.099 0.000 1.013 72 T CA -0.449 61.766 62.100 0.191 0.000 0.990 72 T CB 1.757 70.659 68.868 0.057 0.000 1.023 72 T HN 0.463 nan 8.240 nan 0.000 0.447 73 L N 3.012 123.878 121.223 -0.594 0.000 2.287 73 L HA 0.755 5.095 4.340 -0.000 0.000 0.287 73 L C -0.461 176.115 176.870 -0.489 0.000 1.022 73 L CA 0.175 54.450 54.840 -0.942 0.000 0.814 73 L CB 1.233 42.191 42.059 -1.835 0.000 1.217 73 L HN 0.585 nan 8.230 nan 0.000 0.420 74 S N 5.812 121.327 115.700 -0.309 0.000 2.501 74 S HA 0.710 5.180 4.470 -0.000 0.000 0.301 74 S C -0.502 173.968 174.600 -0.217 0.000 1.096 74 S CA -0.433 57.632 58.200 -0.225 0.000 1.063 74 S CB 1.320 64.432 63.200 -0.148 0.000 1.042 74 S HN 0.522 nan 8.310 nan 0.000 0.494 75 I N 3.458 123.871 120.570 -0.261 0.000 2.448 75 I HA 0.260 4.430 4.170 -0.000 0.000 0.281 75 I C -0.143 175.800 176.117 -0.289 0.000 1.027 75 I CA -0.610 60.475 61.300 -0.359 0.000 1.111 75 I CB 1.216 38.943 38.000 -0.455 0.000 1.236 75 I HN 0.592 nan 8.210 nan 0.000 0.452 76 N N 5.622 124.169 118.700 -0.255 0.000 2.420 76 N HA -0.023 4.717 4.740 -0.000 0.000 0.262 76 N C -0.030 175.363 175.510 -0.194 0.000 1.144 76 N CA 0.606 53.547 53.050 -0.183 0.000 0.952 76 N CB 1.174 39.578 38.487 -0.138 0.000 1.081 76 N HN 0.712 nan 8.380 nan 0.000 0.480 77 S N 2.454 118.062 115.700 -0.154 0.000 3.454 77 S HA -0.147 4.322 4.470 -0.000 0.000 0.508 77 S C -0.300 174.190 174.600 -0.182 0.000 0.738 77 S CA -0.082 58.039 58.200 -0.132 0.000 1.383 77 S CB -1.274 61.864 63.200 -0.103 0.000 0.945 77 S HN 0.469 nan 8.310 nan 0.000 0.768 78 V N 5.463 125.264 119.914 -0.189 0.000 2.763 78 V HA 0.239 4.358 4.120 -0.000 0.000 0.306 78 V C 0.928 176.923 176.094 -0.165 0.000 1.059 78 V CA 0.247 62.390 62.300 -0.261 0.000 1.138 78 V CB 1.014 32.650 31.823 -0.310 0.000 0.940 78 V HN 0.719 nan 8.190 nan 0.000 0.489 79 E N 2.250 122.344 120.200 -0.177 0.000 2.243 79 E HA 0.339 4.689 4.350 -0.000 0.000 0.260 79 E C 1.170 177.816 176.600 0.077 0.000 0.985 79 E CA -0.447 55.931 56.400 -0.038 0.000 0.858 79 E CB 1.347 31.023 29.700 -0.041 0.000 1.210 79 E HN 0.675 nan 8.360 nan 0.000 0.411 80 T N 1.128 115.783 114.554 0.167 0.000 2.721 80 T HA -0.203 4.147 4.350 -0.000 0.000 0.268 80 T C 1.139 176.016 174.700 0.294 0.000 1.038 80 T CA 1.790 64.050 62.100 0.267 0.000 1.145 80 T CB -0.014 68.937 68.868 0.137 0.000 0.858 80 T HN 0.482 nan 8.240 nan 0.000 0.459 81 E N 1.090 121.394 120.200 0.174 0.000 2.437 81 E HA 0.010 4.360 4.350 -0.000 0.000 0.189 81 E C 0.098 176.793 176.600 0.157 0.000 1.054 81 E CA 0.193 56.692 56.400 0.165 0.000 0.874 81 E CB -0.012 29.758 29.700 0.117 0.000 1.011 81 E HN 0.354 nan 8.360 nan 0.000 0.474 82 D N 0.339 120.788 120.400 0.082 0.000 2.350 82 D HA 0.100 4.740 4.640 -0.000 0.000 0.213 82 D C -0.261 176.023 176.300 -0.027 0.000 1.031 82 D CA 0.023 54.049 54.000 0.044 0.000 0.861 82 D CB -0.154 40.584 40.800 -0.104 0.000 0.926 82 D HN 0.127 nan 8.370 nan 0.000 0.520 83 F N 0.820 120.874 119.950 0.174 0.000 2.443 83 F HA 0.494 5.021 4.527 -0.000 0.000 0.353 83 F C 1.579 177.458 175.800 0.130 0.000 1.101 83 F CA 0.358 58.459 58.000 0.168 0.000 1.226 83 F CB 1.235 40.294 39.000 0.098 0.000 1.140 83 F HN -0.026 nan 8.300 nan 0.000 0.557 84 G N 2.166 111.143 108.800 0.295 0.000 2.373 84 G HA2 0.175 4.135 3.960 -0.000 0.000 0.250 84 G HA3 0.175 4.135 3.960 -0.000 0.000 0.250 84 G C -1.565 173.382 174.900 0.079 0.000 1.304 84 G CA -1.167 44.012 45.100 0.131 0.000 0.948 84 G HN 0.236 nan 8.290 nan 0.000 0.474 85 M N 0.300 119.854 119.600 -0.077 0.000 2.277 85 M HA 0.607 5.087 4.480 -0.000 0.000 0.350 85 M C -1.288 174.785 176.300 -0.378 0.000 1.180 85 M CA -0.477 54.711 55.300 -0.188 0.000 1.103 85 M CB 0.780 33.245 32.600 -0.225 0.000 1.577 85 M HN 0.483 nan 8.290 nan 0.000 0.459 86 Y N 2.288 122.440 120.300 -0.247 0.000 2.361 86 Y HA 0.575 5.125 4.550 -0.000 0.000 0.337 86 Y C -0.921 174.925 175.900 -0.090 0.000 0.965 86 Y CA -0.434 57.660 58.100 -0.010 0.000 1.091 86 Y CB 1.558 40.080 38.460 0.103 0.000 1.182 86 Y HN 0.485 nan 8.280 nan 0.000 0.450 87 F N 1.996 122.198 119.950 0.421 0.000 2.577 87 F HA 0.686 5.213 4.527 -0.000 0.000 0.318 87 F C -0.191 175.757 175.800 0.246 0.000 1.065 87 F CA -1.135 57.054 58.000 0.315 0.000 0.929 87 F CB 1.485 40.632 39.000 0.244 0.000 1.237 87 F HN 0.520 nan 8.300 nan 0.000 0.468 88 c N 0.983 119.673 118.600 0.149 0.000 2.529 88 c HA 0.846 5.416 4.570 -0.000 0.000 0.329 88 c C -0.847 173.137 174.090 -0.177 0.000 1.194 88 c CA -0.623 55.469 56.329 -0.395 0.000 1.779 88 c CB 1.512 43.391 42.510 -1.053 0.000 2.322 88 c HN 0.881 nan 8.230 nan 0.000 0.500 89 Q N 1.528 121.125 119.800 -0.338 0.000 2.315 89 Q HA 0.490 4.830 4.340 -0.000 0.000 0.273 89 Q C -1.528 174.191 176.000 -0.469 0.000 1.053 89 Q CA -0.041 55.469 55.803 -0.488 0.000 0.817 89 Q CB 2.398 30.696 28.738 -0.733 0.000 1.326 89 Q HN 0.978 nan 8.270 nan 0.000 0.423 90 Q N 0.664 120.201 119.800 -0.439 0.000 2.235 90 Q HA 0.555 4.894 4.340 -0.000 0.000 0.256 90 Q C -0.449 175.339 176.000 -0.353 0.000 0.951 90 Q CA -0.385 55.185 55.803 -0.388 0.000 0.890 90 Q CB 1.843 30.409 28.738 -0.287 0.000 1.279 90 Q HN 0.524 nan 8.270 nan 0.000 0.444 91 S N 0.567 116.072 115.700 -0.325 0.000 2.855 91 S HA 0.148 4.618 4.470 -0.000 0.000 0.249 91 S C 0.384 174.961 174.600 -0.039 0.000 1.033 91 S CA -0.338 57.578 58.200 -0.473 0.000 1.038 91 S CB -0.297 62.560 63.200 -0.572 0.000 0.960 91 S HN 0.739 nan 8.310 nan 0.000 0.548 92 N N 1.830 120.538 118.700 0.012 0.000 2.250 92 N HA 0.041 4.781 4.740 -0.000 0.000 0.181 92 N C -0.315 175.287 175.510 0.154 0.000 1.017 92 N CA 0.756 53.857 53.050 0.084 0.000 0.866 92 N CB 0.332 38.843 38.487 0.040 0.000 0.985 92 N HN 0.399 nan 8.380 nan 0.000 0.429 93 S N -0.599 115.211 115.700 0.183 0.000 2.548 93 S HA 0.278 4.748 4.470 -0.000 0.000 0.286 93 S C -1.390 173.397 174.600 0.313 0.000 1.098 93 S CA -0.755 57.574 58.200 0.214 0.000 0.930 93 S CB 2.012 65.281 63.200 0.114 0.000 1.070 93 S HN 0.247 nan 8.310 nan 0.000 0.480 94 W N 5.322 126.672 121.300 0.083 0.000 2.417 94 W HA 0.403 5.063 4.660 -0.000 0.000 0.317 94 W C -2.472 174.037 176.519 -0.016 0.000 1.121 94 W CA -1.885 55.449 57.345 -0.018 0.000 1.208 94 W CB 0.800 30.199 29.460 -0.102 0.000 1.253 94 W HN 0.469 nan 8.180 nan 0.000 0.533 95 P HA 0.113 nan 4.420 nan 0.000 0.275 95 P C -0.937 176.022 177.300 -0.569 0.000 1.227 95 P CA 0.106 62.365 63.100 -1.403 0.000 0.781 95 P CB 0.989 32.025 31.700 -1.107 0.000 0.906 96 Y N 0.982 120.911 120.300 -0.619 0.000 2.578 96 Y HA 0.169 4.719 4.550 -0.000 0.000 0.339 96 Y C 1.512 177.205 175.900 -0.345 0.000 1.231 96 Y CA -0.222 57.699 58.100 -0.297 0.000 1.461 96 Y CB 0.694 39.051 38.460 -0.171 0.000 1.323 96 Y HN 0.423 nan 8.280 nan 0.000 0.590 97 T N -0.234 114.220 114.554 -0.167 0.000 2.903 97 T HA 0.623 4.973 4.350 -0.000 0.000 0.299 97 T C -1.090 173.442 174.700 -0.280 0.000 1.093 97 T CA -0.943 61.065 62.100 -0.155 0.000 1.002 97 T CB 1.458 70.271 68.868 -0.092 0.000 1.127 97 T HN 0.295 nan 8.240 nan 0.000 0.488 98 F N 0.313 120.212 119.950 -0.085 0.000 2.507 98 F HA 0.724 5.251 4.527 -0.000 0.000 0.327 98 F C 1.212 176.999 175.800 -0.023 0.000 1.068 98 F CA -0.507 57.447 58.000 -0.078 0.000 0.965 98 F CB 1.688 40.601 39.000 -0.146 0.000 1.192 98 F HN 1.012 nan 8.300 nan 0.000 0.476 99 G N -0.059 108.878 108.800 0.228 0.000 2.580 99 G HA2 0.395 4.355 3.960 -0.000 0.000 0.278 99 G HA3 0.395 4.355 3.960 -0.000 0.000 0.278 99 G C 0.928 176.009 174.900 0.303 0.000 1.212 99 G CA -0.310 44.901 45.100 0.185 0.000 0.939 99 G HN 0.918 nan 8.290 nan 0.000 0.513 100 G N -1.354 107.580 108.800 0.223 0.000 2.598 100 G HA2 0.451 4.410 3.960 -0.000 0.000 0.215 100 G HA3 0.451 4.410 3.960 -0.000 0.000 0.215 100 G C 1.034 176.096 174.900 0.271 0.000 1.131 100 G CA 0.988 46.229 45.100 0.235 0.000 0.785 100 G HN 1.974 nan 8.290 nan 0.000 0.539 101 G N -1.778 107.145 108.800 0.204 0.000 2.716 101 G HA2 0.080 4.040 3.960 -0.000 0.000 0.686 101 G HA3 0.080 4.040 3.960 -0.000 0.000 0.686 101 G C -0.513 174.317 174.900 -0.116 0.000 1.337 101 G CA -0.308 44.664 45.100 -0.212 0.000 0.829 101 G HN 0.576 nan 8.290 nan 0.000 0.599 102 T N 1.355 115.850 114.554 -0.099 0.000 2.824 102 T HA 0.570 4.919 4.350 -0.000 0.000 0.282 102 T C 0.198 174.910 174.700 0.021 0.000 0.993 102 T CA -0.528 61.579 62.100 0.011 0.000 0.967 102 T CB 1.662 70.581 68.868 0.085 0.000 0.960 102 T HN 0.717 nan 8.240 nan 0.000 0.441 103 K N 3.220 123.641 120.400 0.034 0.000 2.227 103 K HA 0.484 4.804 4.320 -0.000 0.000 0.280 103 K C -0.837 175.855 176.600 0.153 0.000 1.041 103 K CA -0.528 55.810 56.287 0.084 0.000 0.905 103 K CB 0.529 33.065 32.500 0.060 0.000 1.068 103 K HN 0.472 nan 8.250 nan 0.000 0.470 104 L N 5.195 126.564 121.223 0.243 0.000 2.259 104 L HA 0.289 4.629 4.340 -0.000 0.000 0.288 104 L C -0.486 176.657 176.870 0.454 0.000 1.051 104 L CA -0.177 54.826 54.840 0.272 0.000 0.824 104 L CB 0.598 42.793 42.059 0.227 0.000 1.206 104 L HN 0.763 nan 8.230 nan 0.000 0.429 105 E N 4.663 125.117 120.200 0.423 0.000 2.249 105 E HA 0.451 4.800 4.350 -0.000 0.000 0.263 105 E C -0.710 176.032 176.600 0.237 0.000 0.950 105 E CA -1.000 55.620 56.400 0.366 0.000 0.827 105 E CB 2.805 32.688 29.700 0.305 0.000 1.220 105 E HN 0.468 nan 8.360 nan 0.000 0.411 106 I N 1.798 122.237 120.570 -0.218 0.000 2.441 106 I HA 0.092 4.261 4.170 -0.000 0.000 0.287 106 I C 0.315 176.361 176.117 -0.117 0.000 1.049 106 I CA -0.434 60.569 61.300 -0.494 0.000 1.381 106 I CB 0.459 38.009 38.000 -0.750 0.000 1.409 106 I HN 0.220 nan 8.210 nan 0.000 0.523 107 K N 7.607 127.969 120.400 -0.064 0.000 2.205 107 K HA 0.533 4.853 4.320 -0.000 0.000 0.279 107 K C -0.505 175.943 176.600 -0.254 0.000 1.027 107 K CA -0.250 56.023 56.287 -0.023 0.000 0.932 107 K CB 0.900 33.440 32.500 0.068 0.000 1.032 107 K HN 0.741 nan 8.250 nan 0.000 0.466 108 R N 1.684 121.869 120.500 -0.525 0.000 2.781 108 R HA 0.714 5.054 4.340 -0.000 0.000 0.268 108 R C -1.279 174.782 176.300 -0.398 0.000 1.047 108 R CA -1.086 54.713 56.100 -0.503 0.000 0.925 108 R CB 0.407 30.341 30.300 -0.611 0.000 1.246 108 R HN 0.497 nan 8.270 nan 0.000 0.456 109 A N 1.006 123.702 122.820 -0.207 0.000 2.462 109 A HA 0.235 4.555 4.320 -0.000 0.000 0.243 109 A C -0.564 177.074 177.584 0.090 0.000 1.076 109 A CA -0.233 51.787 52.037 -0.029 0.000 0.773 109 A CB -0.111 18.880 19.000 -0.014 0.000 1.010 109 A HN 0.627 nan 8.150 nan 0.000 0.493 110 D N 0.448 120.990 120.400 0.237 0.000 2.449 110 D HA 0.425 5.065 4.640 -0.000 0.000 0.236 110 D C 0.129 176.589 176.300 0.266 0.000 1.149 110 D CA 1.479 55.698 54.000 0.366 0.000 0.878 110 D CB 0.903 41.869 40.800 0.277 0.000 1.198 110 D HN 0.759 nan 8.370 nan 0.000 0.446 111 A N 0.845 123.857 122.820 0.319 0.000 2.459 111 A HA 0.658 4.978 4.320 -0.000 0.000 0.296 111 A C -0.451 177.220 177.584 0.145 0.000 1.039 111 A CA -0.665 51.491 52.037 0.198 0.000 0.698 111 A CB 1.429 20.531 19.000 0.171 0.000 1.261 111 A HN 0.545 nan 8.150 nan 0.000 0.405 112 A N 3.692 126.555 122.820 0.071 0.000 2.351 112 A HA 0.747 5.067 4.320 -0.000 0.000 0.257 112 A C -2.220 175.346 177.584 -0.030 0.000 1.087 112 A CA -1.277 50.733 52.037 -0.045 0.000 0.798 112 A CB -0.250 18.755 19.000 0.009 0.000 1.033 112 A HN 0.610 nan 8.150 nan 0.000 0.488 113 P HA 0.206 nan 4.420 nan 0.000 0.278 113 P C -0.580 176.742 177.300 0.036 0.000 1.238 113 P CA -0.001 63.116 63.100 0.028 0.000 0.794 113 P CB 0.793 32.383 31.700 -0.183 0.000 0.955 114 T N 1.992 116.604 114.554 0.097 0.000 2.738 114 T HA 0.292 4.642 4.350 -0.000 0.000 0.298 114 T C 0.104 174.861 174.700 0.095 0.000 0.962 114 T CA -0.280 61.866 62.100 0.076 0.000 0.972 114 T CB 0.080 68.996 68.868 0.081 0.000 0.928 114 T HN 0.091 nan 8.240 nan 0.000 0.474 115 V N 3.638 123.586 119.914 0.056 0.000 2.427 115 V HA 0.585 4.705 4.120 -0.000 0.000 0.286 115 V C 0.183 176.315 176.094 0.064 0.000 1.034 115 V CA -0.654 61.680 62.300 0.056 0.000 0.893 115 V CB 1.557 33.370 31.823 -0.018 0.000 0.982 115 V HN 0.870 nan 8.190 nan 0.000 0.452 116 S N 4.787 120.567 115.700 0.132 0.000 2.538 116 S HA 0.711 5.181 4.470 -0.000 0.000 0.288 116 S C -0.648 173.965 174.600 0.021 0.000 1.108 116 S CA -0.436 57.809 58.200 0.075 0.000 0.971 116 S CB 2.034 65.405 63.200 0.286 0.000 1.041 116 S HN 0.694 nan 8.310 nan 0.000 0.483 117 I N 2.408 122.836 120.570 -0.237 0.000 2.603 117 I HA 0.687 4.857 4.170 -0.000 0.000 0.300 117 I C -1.904 173.912 176.117 -0.502 0.000 1.017 117 I CA -1.052 60.175 61.300 -0.120 0.000 1.098 117 I CB 1.072 39.113 38.000 0.068 0.000 1.279 117 I HN 0.565 nan 8.210 nan 0.000 0.437 118 F N 6.339 126.309 119.950 0.033 0.000 2.557 118 F HA 0.543 5.069 4.527 -0.000 0.000 0.316 118 F C -2.383 173.319 175.800 -0.164 0.000 1.141 118 F CA -2.024 55.925 58.000 -0.085 0.000 0.922 118 F CB 1.491 40.457 39.000 -0.056 0.000 1.194 118 F HN 0.234 nan 8.300 nan 0.000 0.443 119 P HA 0.291 nan 4.420 nan 0.000 0.276 119 P C -2.628 174.540 177.300 -0.219 0.000 1.261 119 P CA -1.400 61.465 63.100 -0.390 0.000 0.800 119 P CB 0.196 31.493 31.700 -0.671 0.000 1.066 120 P HA 0.039 nan 4.420 nan 0.000 0.268 120 P C -0.026 177.156 177.300 -0.197 0.000 1.205 120 P CA 0.203 63.106 63.100 -0.328 0.000 0.771 120 P CB 0.171 31.513 31.700 -0.597 0.000 0.858 121 S N 0.938 116.558 115.700 -0.133 0.000 2.624 121 S HA 0.139 4.609 4.470 -0.000 0.000 0.263 121 S C 1.241 175.798 174.600 -0.072 0.000 1.287 121 S CA -0.166 57.986 58.200 -0.080 0.000 0.990 121 S CB 0.462 63.626 63.200 -0.060 0.000 0.950 121 S HN 0.309 nan 8.310 nan 0.000 0.561 122 S N 1.144 116.819 115.700 -0.041 0.000 2.383 122 S HA -0.090 4.380 4.470 -0.000 0.000 0.227 122 S C 1.738 176.322 174.600 -0.027 0.000 1.026 122 S CA 1.521 59.706 58.200 -0.024 0.000 0.981 122 S CB -0.622 62.572 63.200 -0.010 0.000 0.818 122 S HN 0.826 nan 8.310 nan 0.000 0.472 123 E N 1.483 121.665 120.200 -0.030 0.000 2.051 123 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 123 E C 2.151 178.730 176.600 -0.036 0.000 0.991 123 E CA 1.132 57.515 56.400 -0.028 0.000 0.799 123 E CB -0.236 29.447 29.700 -0.028 0.000 0.748 123 E HN 0.554 nan 8.360 nan 0.000 0.449 124 Q N 0.316 120.084 119.800 -0.053 0.000 2.079 124 Q HA -0.139 4.201 4.340 -0.000 0.000 0.200 124 Q C 2.099 178.063 176.000 -0.059 0.000 0.974 124 Q CA 1.020 56.785 55.803 -0.063 0.000 0.840 124 Q CB -0.058 28.625 28.738 -0.091 0.000 0.898 124 Q HN 0.298 nan 8.270 nan 0.000 0.430 125 L N -0.005 121.181 121.223 -0.062 0.000 2.083 125 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 125 L C 2.464 179.327 176.870 -0.011 0.000 1.083 125 L CA 1.490 56.308 54.840 -0.036 0.000 0.752 125 L CB -0.566 41.483 42.059 -0.017 0.000 0.899 125 L HN 0.255 nan 8.230 nan 0.000 0.433 126 T N -0.839 113.708 114.554 -0.012 0.000 2.788 126 T HA -0.154 4.196 4.350 -0.000 0.000 0.268 126 T C 1.935 176.631 174.700 -0.007 0.000 1.044 126 T CA 1.644 63.741 62.100 -0.005 0.000 1.139 126 T CB -0.202 68.662 68.868 -0.007 0.000 0.867 126 T HN 0.535 nan 8.240 nan 0.000 0.454 127 S N 0.284 115.975 115.700 -0.015 0.000 2.607 127 S HA 0.324 4.794 4.470 -0.000 0.000 0.224 127 S C 1.687 176.279 174.600 -0.013 0.000 0.969 127 S CA 0.544 58.735 58.200 -0.015 0.000 0.927 127 S CB -0.297 62.890 63.200 -0.021 0.000 0.772 127 S HN 0.725 nan 8.310 nan 0.000 0.533 128 G N -0.290 108.504 108.800 -0.010 0.000 2.132 128 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.234 128 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.234 128 G C 0.262 175.156 174.900 -0.010 0.000 0.989 128 G CA -0.219 44.880 45.100 -0.002 0.000 0.676 128 G HN 1.139 nan 8.290 nan 0.000 0.522 129 G N -1.346 107.435 108.800 -0.031 0.000 2.568 129 G HA2 0.957 4.917 3.960 -0.000 0.000 0.313 129 G HA3 0.957 4.917 3.960 -0.000 0.000 0.313 129 G C -0.431 174.412 174.900 -0.095 0.000 1.227 129 G CA -0.178 44.891 45.100 -0.051 0.000 0.979 129 G HN 1.757 nan 8.290 nan 0.000 0.486 130 A N 0.281 123.023 122.820 -0.131 0.000 2.604 130 A HA 0.660 4.980 4.320 -0.000 0.000 0.285 130 A C -0.494 176.933 177.584 -0.262 0.000 1.095 130 A CA -0.408 51.472 52.037 -0.262 0.000 0.842 130 A CB 0.891 19.712 19.000 -0.297 0.000 1.385 130 A HN 0.771 nan 8.150 nan 0.000 0.404 131 S N 0.968 116.513 115.700 -0.259 0.000 2.449 131 S HA 0.593 5.063 4.470 -0.000 0.000 0.310 131 S C -0.138 174.324 174.600 -0.230 0.000 1.096 131 S CA -0.509 57.556 58.200 -0.225 0.000 1.095 131 S CB 1.520 64.620 63.200 -0.166 0.000 1.007 131 S HN 0.669 nan 8.310 nan 0.000 0.474 132 V N 4.140 123.915 119.914 -0.232 0.000 2.370 132 V HA 0.445 4.564 4.120 -0.000 0.000 0.279 132 V C -0.184 175.929 176.094 0.033 0.000 1.029 132 V CA -0.606 61.649 62.300 -0.075 0.000 0.870 132 V CB 1.329 33.133 31.823 -0.033 0.000 0.984 132 V HN 0.659 nan 8.190 nan 0.000 0.451 133 V N 4.063 124.064 119.914 0.144 0.000 2.513 133 V HA 0.477 4.597 4.120 -0.000 0.000 0.299 133 V C -0.214 175.984 176.094 0.173 0.000 1.035 133 V CA -0.475 61.871 62.300 0.077 0.000 0.889 133 V CB 1.809 33.515 31.823 -0.194 0.000 0.988 133 V HN 1.002 nan 8.190 nan 0.000 0.440 134 c N 6.260 124.899 118.600 0.066 0.000 2.397 134 c HA 0.744 5.314 4.570 -0.000 0.000 0.325 134 c C -0.902 173.121 174.090 -0.111 0.000 1.201 134 c CA -0.662 55.667 56.329 0.000 0.000 1.377 134 c CB -0.182 42.258 42.510 -0.116 0.000 2.038 134 c HN 0.682 nan 8.230 nan 0.000 0.457 135 F N 5.633 125.696 119.950 0.189 0.000 2.443 135 F HA 0.714 5.241 4.527 -0.000 0.000 0.335 135 F C -0.061 175.803 175.800 0.107 0.000 1.104 135 F CA -0.865 57.219 58.000 0.141 0.000 1.013 135 F CB 1.468 40.568 39.000 0.166 0.000 1.136 135 F HN 0.293 nan 8.300 nan 0.000 0.470 136 L N 4.711 126.129 121.223 0.324 0.000 2.388 136 L HA 0.425 4.765 4.340 -0.000 0.000 0.267 136 L C -0.665 176.458 176.870 0.423 0.000 0.995 136 L CA -0.352 54.632 54.840 0.240 0.000 0.864 136 L CB 0.655 42.748 42.059 0.057 0.000 1.216 136 L HN 0.446 nan 8.230 nan 0.000 0.430 137 N N 1.736 120.633 118.700 0.328 0.000 2.430 137 N HA 0.348 5.088 4.740 -0.000 0.000 0.298 137 N C -0.219 175.433 175.510 0.238 0.000 1.130 137 N CA -0.856 52.351 53.050 0.261 0.000 0.894 137 N CB 1.182 39.741 38.487 0.119 0.000 1.209 137 N HN 0.396 nan 8.380 nan 0.000 0.503 138 N N -0.299 118.453 118.700 0.086 0.000 2.688 138 N HA -0.218 4.522 4.740 -0.000 0.000 0.258 138 N C -1.217 174.353 175.510 0.099 0.000 1.016 138 N CA 0.693 53.753 53.050 0.016 0.000 0.747 138 N CB -1.517 36.984 38.487 0.023 0.000 0.895 138 N HN 0.459 nan 8.380 nan 0.000 0.543 139 F N -1.999 118.015 119.950 0.105 0.000 2.557 139 F HA 0.856 5.383 4.527 -0.000 0.000 0.336 139 F C -0.197 175.771 175.800 0.280 0.000 1.058 139 F CA -1.491 56.546 58.000 0.061 0.000 0.988 139 F CB 1.294 40.200 39.000 -0.156 0.000 1.275 139 F HN 0.026 nan 8.300 nan 0.000 0.488 140 Y N 1.648 122.183 120.300 0.392 0.000 2.474 140 Y HA 0.428 4.978 4.550 -0.000 0.000 0.326 140 Y C -2.967 173.231 175.900 0.497 0.000 1.160 140 Y CA -2.202 56.144 58.100 0.411 0.000 1.056 140 Y CB 2.184 40.776 38.460 0.219 0.000 1.330 140 Y HN 0.524 nan 8.280 nan 0.000 0.447 141 P HA 0.075 nan 4.420 nan 0.000 0.282 141 P C -0.174 177.040 177.300 -0.143 0.000 1.286 141 P CA 0.009 62.617 63.100 -0.820 0.000 0.777 141 P CB 1.217 32.546 31.700 -0.619 0.000 1.184 142 K N 0.141 120.266 120.400 -0.458 0.000 2.211 142 K HA -0.068 4.252 4.320 -0.000 0.000 0.203 142 K C 0.095 176.667 176.600 -0.046 0.000 1.050 142 K CA 0.993 56.995 56.287 -0.474 0.000 0.945 142 K CB -1.029 30.746 32.500 -1.208 0.000 0.732 142 K HN 0.398 nan 8.250 nan 0.000 0.451 143 D N 1.374 121.696 120.400 -0.130 0.000 2.434 143 D HA 0.068 4.708 4.640 -0.000 0.000 0.252 143 D C 0.222 176.504 176.300 -0.030 0.000 1.185 143 D CA 0.389 54.329 54.000 -0.101 0.000 0.886 143 D CB 0.708 41.414 40.800 -0.157 0.000 1.148 143 D HN 0.261 nan 8.370 nan 0.000 0.483 144 I N 1.051 121.624 120.570 0.006 0.000 2.785 144 I HA 0.146 4.316 4.170 -0.000 0.000 0.293 144 I C -1.841 174.283 176.117 0.011 0.000 1.446 144 I CA -0.713 60.586 61.300 -0.003 0.000 1.028 144 I CB 2.331 40.261 38.000 -0.116 0.000 1.349 144 I HN 0.239 nan 8.210 nan 0.000 0.438 145 N N 6.370 125.062 118.700 -0.013 0.000 2.372 145 N HA 0.456 5.196 4.740 -0.000 0.000 0.291 145 N C -1.988 173.509 175.510 -0.021 0.000 1.024 145 N CA -0.251 52.802 53.050 0.006 0.000 0.873 145 N CB 2.544 41.028 38.487 -0.006 0.000 1.206 145 N HN 0.426 nan 8.380 nan 0.000 0.486 146 V N 3.918 123.835 119.914 0.004 0.000 2.409 146 V HA 0.473 4.593 4.120 -0.000 0.000 0.291 146 V C -0.813 175.257 176.094 -0.040 0.000 1.020 146 V CA -0.656 61.606 62.300 -0.064 0.000 0.848 146 V CB 1.239 33.024 31.823 -0.063 0.000 0.990 146 V HN 0.688 nan 8.190 nan 0.000 0.430 147 K N 5.998 126.332 120.400 -0.111 0.000 2.345 147 K HA 0.451 4.771 4.320 -0.000 0.000 0.255 147 K C -1.744 174.795 176.600 -0.103 0.000 0.934 147 K CA -0.626 55.641 56.287 -0.034 0.000 0.801 147 K CB 1.547 34.036 32.500 -0.018 0.000 1.137 147 K HN 0.700 nan 8.250 nan 0.000 0.424 148 W N 2.959 124.256 121.300 -0.005 0.000 2.512 148 W HA 0.429 5.089 4.660 -0.000 0.000 0.335 148 W C -0.241 176.260 176.519 -0.032 0.000 1.088 148 W CA -0.487 56.854 57.345 -0.007 0.000 1.236 148 W CB 1.489 30.955 29.460 0.009 0.000 1.307 148 W HN 0.291 nan 8.180 nan 0.000 0.567 149 K N 3.396 123.923 120.400 0.212 0.000 2.482 149 K HA 0.566 4.885 4.320 -0.000 0.000 0.251 149 K C -1.208 175.378 176.600 -0.023 0.000 0.936 149 K CA -0.803 55.517 56.287 0.056 0.000 0.791 149 K CB 2.239 34.733 32.500 -0.010 0.000 1.213 149 K HN 0.336 nan 8.250 nan 0.000 0.428 150 I N 2.688 123.176 120.570 -0.136 0.000 2.410 150 I HA 0.130 4.299 4.170 -0.000 0.000 0.286 150 I C -0.546 175.394 176.117 -0.295 0.000 1.009 150 I CA -0.489 60.599 61.300 -0.353 0.000 1.111 150 I CB 1.611 39.332 38.000 -0.465 0.000 1.262 150 I HN 0.682 nan 8.210 nan 0.000 0.443 151 D N 5.410 125.632 120.400 -0.296 0.000 2.708 151 D HA -0.195 4.445 4.640 -0.000 0.000 0.236 151 D C 1.149 177.381 176.300 -0.114 0.000 1.146 151 D CA 1.649 55.546 54.000 -0.171 0.000 0.662 151 D CB -0.882 39.860 40.800 -0.096 0.000 1.059 151 D HN 1.155 nan 8.370 nan 0.000 0.428 152 G N -1.421 107.313 108.800 -0.110 0.000 2.184 152 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.264 152 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.264 152 G C 0.338 175.203 174.900 -0.058 0.000 0.975 152 G CA 0.548 45.605 45.100 -0.072 0.000 0.642 152 G HN 0.585 nan 8.290 nan 0.000 0.536 153 S N 0.249 115.907 115.700 -0.071 0.000 2.451 153 S HA 0.509 4.979 4.470 -0.000 0.000 0.301 153 S C 0.051 174.630 174.600 -0.036 0.000 1.116 153 S CA -0.503 57.665 58.200 -0.052 0.000 1.093 153 S CB 2.059 65.222 63.200 -0.060 0.000 1.017 153 S HN 0.519 nan 8.310 nan 0.000 0.482 154 E N 1.777 121.971 120.200 -0.011 0.000 2.452 154 E HA 0.077 4.427 4.350 -0.000 0.000 0.261 154 E C -0.094 176.519 176.600 0.021 0.000 0.987 154 E CA -0.029 56.383 56.400 0.020 0.000 0.926 154 E CB 0.474 30.186 29.700 0.021 0.000 0.934 154 E HN 0.385 nan 8.360 nan 0.000 0.452 155 R N 3.087 123.624 120.500 0.062 0.000 2.513 155 R HA 0.171 4.510 4.340 -0.000 0.000 0.301 155 R C -0.253 176.086 176.300 0.066 0.000 0.968 155 R CA -0.109 56.013 56.100 0.037 0.000 0.872 155 R CB 1.190 31.497 30.300 0.011 0.000 1.177 155 R HN 0.657 nan 8.270 nan 0.000 0.444 156 Q N 1.592 121.411 119.800 0.032 0.000 2.471 156 Q HA 0.296 4.636 4.340 -0.000 0.000 0.241 156 Q C -0.350 175.654 176.000 0.005 0.000 0.886 156 Q CA 0.037 55.864 55.803 0.040 0.000 0.953 156 Q CB 0.494 29.258 28.738 0.042 0.000 1.108 156 Q HN 0.549 nan 8.270 nan 0.000 0.575 157 N N 0.136 118.829 118.700 -0.012 0.000 2.492 157 N HA 0.280 5.020 4.740 -0.000 0.000 0.262 157 N C 0.466 175.940 175.510 -0.060 0.000 1.202 157 N CA 1.422 54.458 53.050 -0.024 0.000 0.926 157 N CB 0.955 39.431 38.487 -0.017 0.000 1.078 157 N HN 0.391 nan 8.380 nan 0.000 0.454 158 G N -0.227 108.535 108.800 -0.063 0.000 2.176 158 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.253 158 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.253 158 G C -0.248 174.559 174.900 -0.154 0.000 0.979 158 G CA 0.103 45.143 45.100 -0.101 0.000 0.641 158 G HN 0.477 nan 8.290 nan 0.000 0.530 159 V N 1.660 121.497 119.914 -0.129 0.000 2.407 159 V HA 0.700 4.820 4.120 -0.000 0.000 0.278 159 V C 0.526 176.592 176.094 -0.046 0.000 1.037 159 V CA -0.349 61.870 62.300 -0.136 0.000 0.900 159 V CB 1.589 33.378 31.823 -0.057 0.000 0.983 159 V HN 0.307 nan 8.190 nan 0.000 0.459 160 L N 5.296 126.486 121.223 -0.056 0.000 2.410 160 L HA 0.616 4.956 4.340 -0.000 0.000 0.270 160 L C -0.502 176.321 176.870 -0.078 0.000 0.983 160 L CA -0.530 54.286 54.840 -0.039 0.000 0.822 160 L CB 2.219 44.249 42.059 -0.048 0.000 1.285 160 L HN 0.574 nan 8.230 nan 0.000 0.409 161 N N 1.090 119.701 118.700 -0.149 0.000 2.335 161 N HA 0.543 5.283 4.740 -0.000 0.000 0.304 161 N C -1.191 173.932 175.510 -0.645 0.000 1.135 161 N CA -0.438 52.341 53.050 -0.452 0.000 0.817 161 N CB 2.385 40.465 38.487 -0.678 0.000 1.294 161 N HN 0.421 nan 8.380 nan 0.000 0.497 162 S N 0.463 115.701 115.700 -0.771 0.000 2.548 162 S HA 0.648 5.118 4.470 -0.000 0.000 0.276 162 S C -1.807 172.495 174.600 -0.496 0.000 1.129 162 S CA -0.723 57.211 58.200 -0.443 0.000 0.931 162 S CB 0.764 63.891 63.200 -0.121 0.000 1.068 162 S HN 0.411 nan 8.310 nan 0.000 0.480 163 W N 2.838 124.224 121.300 0.144 0.000 2.819 163 W HA 0.387 5.047 4.660 0.000 0.000 0.337 163 W C 0.235 176.837 176.519 0.138 0.000 1.077 163 W CA -0.778 56.665 57.345 0.163 0.000 1.226 163 W CB 1.623 31.178 29.460 0.158 0.000 1.419 163 W HN 0.762 nan 8.180 nan 0.000 0.502 164 T N -1.389 113.364 114.554 0.332 0.000 2.902 164 T HA 0.265 4.615 4.350 -0.000 0.000 0.280 164 T C 0.014 174.846 174.700 0.221 0.000 0.992 164 T CA -0.614 61.609 62.100 0.206 0.000 1.015 164 T CB 1.865 70.800 68.868 0.112 0.000 1.044 164 T HN 0.167 nan 8.240 nan 0.000 0.520 165 D N 0.507 120.981 120.400 0.123 0.000 2.377 165 D HA 0.089 4.729 4.640 -0.000 0.000 0.245 165 D C 0.379 176.661 176.300 -0.031 0.000 1.196 165 D CA -0.218 53.840 54.000 0.097 0.000 0.962 165 D CB 0.578 41.388 40.800 0.017 0.000 1.127 165 D HN 0.695 nan 8.370 nan 0.000 0.471 166 Q N 1.106 120.821 119.800 -0.142 0.000 2.262 166 Q HA -0.090 4.250 4.340 -0.000 0.000 0.298 166 Q C -0.382 175.408 176.000 -0.349 0.000 1.083 166 Q CA -0.022 55.421 55.803 -0.600 0.000 0.962 166 Q CB 0.448 28.882 28.738 -0.506 0.000 1.104 166 Q HN 0.214 nan 8.270 nan 0.000 0.376 167 D N 2.176 122.355 120.400 -0.368 0.000 2.434 167 D HA -0.060 4.580 4.640 -0.000 0.000 0.252 167 D C 0.684 176.871 176.300 -0.189 0.000 1.185 167 D CA 0.434 54.302 54.000 -0.221 0.000 0.886 167 D CB 0.944 41.625 40.800 -0.198 0.000 1.148 167 D HN 0.676 nan 8.370 nan 0.000 0.483 168 S N 3.699 119.319 115.700 -0.133 0.000 2.447 168 S HA -0.153 4.317 4.470 -0.000 0.000 0.233 168 S C 1.511 176.050 174.600 -0.102 0.000 1.006 168 S CA 0.711 58.845 58.200 -0.110 0.000 0.957 168 S CB 0.058 63.214 63.200 -0.073 0.000 0.773 168 S HN 0.500 nan 8.310 nan 0.000 0.507 169 K N 1.404 121.745 120.400 -0.098 0.000 2.076 169 K HA -0.029 4.290 4.320 -0.000 0.000 0.204 169 K C 0.811 177.353 176.600 -0.097 0.000 1.051 169 K CA 1.475 57.711 56.287 -0.084 0.000 0.949 169 K CB -0.109 32.348 32.500 -0.070 0.000 0.726 169 K HN 0.647 nan 8.250 nan 0.000 0.443 170 D N -2.141 118.185 120.400 -0.122 0.000 2.562 170 D HA 0.090 4.730 4.640 -0.000 0.000 0.246 170 D C -0.325 175.867 176.300 -0.180 0.000 1.347 170 D CA -0.243 53.679 54.000 -0.130 0.000 0.800 170 D CB 0.549 41.289 40.800 -0.099 0.000 1.111 170 D HN -0.143 nan 8.370 nan 0.000 0.508 171 S N -0.580 114.987 115.700 -0.221 0.000 3.476 171 S HA -0.184 4.286 4.470 -0.000 0.000 0.309 171 S C 0.619 175.034 174.600 -0.309 0.000 1.222 171 S CA 1.207 59.230 58.200 -0.294 0.000 0.922 171 S CB -2.349 60.665 63.200 -0.309 0.000 1.023 171 S HN 0.875 nan 8.310 nan 0.000 0.591 172 T N -1.540 112.853 114.554 -0.268 0.000 2.910 172 T HA 0.761 5.111 4.350 -0.000 0.000 0.279 172 T C -0.302 174.121 174.700 -0.460 0.000 0.989 172 T CA -0.630 61.358 62.100 -0.187 0.000 0.968 172 T CB 1.023 69.837 68.868 -0.090 0.000 1.135 172 T HN 0.165 nan 8.240 nan 0.000 0.562 173 Y N -0.810 119.270 120.300 -0.367 0.000 2.549 173 Y HA 0.670 5.220 4.550 -0.000 0.000 0.339 173 Y C 0.467 175.905 175.900 -0.771 0.000 1.053 173 Y CA -0.794 56.995 58.100 -0.518 0.000 1.105 173 Y CB 2.671 40.780 38.460 -0.586 0.000 1.258 173 Y HN 0.776 nan 8.280 nan 0.000 0.478 174 S N 2.684 118.297 115.700 -0.145 0.000 2.595 174 S HA 0.753 5.223 4.470 -0.000 0.000 0.281 174 S C -1.352 173.444 174.600 0.326 0.000 1.117 174 S CA -0.908 57.345 58.200 0.089 0.000 0.873 174 S CB 2.077 65.317 63.200 0.066 0.000 1.108 174 S HN 0.659 nan 8.310 nan 0.000 0.477 175 M N 2.044 121.893 119.600 0.414 0.000 2.465 175 M HA 0.555 5.035 4.480 -0.000 0.000 0.284 175 M C -1.842 174.574 176.300 0.193 0.000 1.212 175 M CA -0.407 55.040 55.300 0.245 0.000 0.910 175 M CB 2.021 34.808 32.600 0.312 0.000 1.725 175 M HN 0.725 nan 8.290 nan 0.000 0.477 176 S N 1.979 117.701 115.700 0.037 0.000 2.502 176 S HA 0.725 5.195 4.470 -0.000 0.000 0.304 176 S C -1.085 173.459 174.600 -0.094 0.000 1.097 176 S CA -0.589 57.652 58.200 0.069 0.000 1.045 176 S CB 1.909 65.207 63.200 0.164 0.000 1.019 176 S HN 0.713 nan 8.310 nan 0.000 0.481 177 S N 2.069 117.755 115.700 -0.023 0.000 2.519 177 S HA 0.704 5.174 4.470 -0.000 0.000 0.309 177 S C -0.972 173.770 174.600 0.236 0.000 1.100 177 S CA -0.385 57.881 58.200 0.109 0.000 1.059 177 S CB 1.037 64.376 63.200 0.231 0.000 1.008 177 S HN 0.827 nan 8.310 nan 0.000 0.478 178 T N 5.074 119.676 114.554 0.080 0.000 2.812 178 T HA 0.441 4.790 4.350 -0.000 0.000 0.282 178 T C -1.030 173.489 174.700 -0.302 0.000 0.990 178 T CA -0.432 61.627 62.100 -0.070 0.000 0.960 178 T CB 1.137 69.938 68.868 -0.111 0.000 0.948 178 T HN 0.543 nan 8.240 nan 0.000 0.438 179 L N 3.948 124.781 121.223 -0.651 0.000 2.262 179 L HA 0.592 4.932 4.340 -0.000 0.000 0.288 179 L C -0.292 176.325 176.870 -0.423 0.000 1.035 179 L CA 0.220 54.596 54.840 -0.773 0.000 0.820 179 L CB 0.860 42.072 42.059 -1.412 0.000 1.204 179 L HN 0.554 nan 8.230 nan 0.000 0.424 180 T N 6.580 120.970 114.554 -0.273 0.000 2.771 180 T HA 0.676 5.025 4.350 -0.000 0.000 0.281 180 T C -0.168 174.460 174.700 -0.120 0.000 0.982 180 T CA -0.270 61.723 62.100 -0.178 0.000 0.978 180 T CB 0.816 69.606 68.868 -0.131 0.000 0.930 180 T HN 0.489 nan 8.240 nan 0.000 0.447 181 L N 1.641 122.813 121.223 -0.085 0.000 2.250 181 L HA 0.675 5.015 4.340 -0.000 0.000 0.252 181 L C 0.798 177.668 176.870 -0.001 0.000 1.054 181 L CA -1.346 53.487 54.840 -0.011 0.000 0.856 181 L CB 1.988 44.091 42.059 0.074 0.000 1.443 181 L HN 0.624 nan 8.230 nan 0.000 0.427 182 T N -3.494 111.084 114.554 0.040 0.000 2.862 182 T HA 0.196 4.546 4.350 -0.000 0.000 0.276 182 T C 0.688 175.434 174.700 0.077 0.000 0.974 182 T CA -0.605 61.517 62.100 0.037 0.000 0.966 182 T CB 1.560 70.452 68.868 0.040 0.000 1.072 182 T HN 0.689 nan 8.240 nan 0.000 0.538 183 K N -0.051 120.388 120.400 0.065 0.000 2.148 183 K HA -0.142 4.178 4.320 -0.000 0.000 0.204 183 K C 1.213 177.901 176.600 0.146 0.000 1.050 183 K CA 1.491 57.843 56.287 0.109 0.000 0.942 183 K CB -0.262 32.278 32.500 0.066 0.000 0.724 183 K HN 0.555 nan 8.250 nan 0.000 0.446 184 D N 0.909 121.367 120.400 0.096 0.000 2.149 184 D HA -0.114 4.526 4.640 -0.000 0.000 0.201 184 D C 1.646 178.002 176.300 0.093 0.000 0.972 184 D CA 1.020 55.065 54.000 0.075 0.000 0.835 184 D CB 0.034 40.862 40.800 0.046 0.000 0.966 184 D HN 0.358 nan 8.370 nan 0.000 0.476 185 E N -0.486 119.794 120.200 0.134 0.000 2.047 185 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 185 E C 1.944 178.728 176.600 0.307 0.000 0.987 185 E CA 0.558 57.075 56.400 0.196 0.000 0.799 185 E CB -0.167 29.645 29.700 0.187 0.000 0.752 185 E HN 0.286 nan 8.360 nan 0.000 0.449 186 Y N 2.197 122.601 120.300 0.174 0.000 2.114 186 Y HA -0.229 4.321 4.550 -0.000 0.000 0.282 186 Y C 1.670 177.715 175.900 0.243 0.000 1.165 186 Y CA 1.856 60.089 58.100 0.222 0.000 1.148 186 Y CB -0.059 38.437 38.460 0.059 0.000 0.972 186 Y HN -0.003 nan 8.280 nan 0.000 0.504 187 E N -0.427 119.806 120.200 0.055 0.000 2.516 187 E HA -0.102 4.248 4.350 -0.000 0.000 0.199 187 E C 1.958 178.493 176.600 -0.108 0.000 1.069 187 E CA 0.161 56.520 56.400 -0.068 0.000 0.876 187 E CB -0.064 29.653 29.700 0.029 0.000 0.843 187 E HN 0.473 nan 8.360 nan 0.000 0.530 188 R N 0.010 120.422 120.500 -0.146 0.000 2.276 188 R HA 0.067 4.407 4.340 -0.000 0.000 0.196 188 R C 0.092 176.017 176.300 -0.626 0.000 0.961 188 R CA 0.451 56.333 56.100 -0.364 0.000 1.024 188 R CB 0.266 30.304 30.300 -0.437 0.000 0.940 188 R HN 0.237 nan 8.270 nan 0.000 0.480 189 H N -2.429 116.594 119.070 -0.078 0.000 2.797 189 H HA 0.215 4.770 4.556 -0.000 0.000 0.362 189 H C 0.232 175.447 175.328 -0.189 0.000 1.183 189 H CA -0.775 55.175 56.048 -0.163 0.000 1.197 189 H CB 1.440 31.038 29.762 -0.272 0.000 1.835 189 H HN -0.216 nan 8.280 nan 0.000 0.567 190 N N -0.365 118.262 118.700 -0.122 0.000 2.684 190 N HA -0.008 4.732 4.740 -0.000 0.000 0.220 190 N C -0.366 175.029 175.510 -0.191 0.000 1.037 190 N CA 0.547 53.534 53.050 -0.106 0.000 0.975 190 N CB 0.464 38.909 38.487 -0.071 0.000 1.426 190 N HN 0.506 nan 8.380 nan 0.000 0.450 191 S N -0.303 115.208 115.700 -0.316 0.000 2.499 191 S HA 0.429 4.899 4.470 -0.000 0.000 0.279 191 S C -1.168 173.061 174.600 -0.617 0.000 1.219 191 S CA -0.585 57.409 58.200 -0.343 0.000 1.062 191 S CB 0.488 63.564 63.200 -0.207 0.000 0.978 191 S HN 0.218 nan 8.310 nan 0.000 0.489 192 Y N 1.073 121.101 120.300 -0.453 0.000 2.331 192 Y HA 0.516 5.066 4.550 -0.000 0.000 0.334 192 Y C 0.342 176.100 175.900 -0.237 0.000 0.960 192 Y CA -0.611 57.282 58.100 -0.345 0.000 1.130 192 Y CB 2.477 40.619 38.460 -0.530 0.000 1.164 192 Y HN 0.709 nan 8.280 nan 0.000 0.458 193 T N 2.315 116.913 114.554 0.073 0.000 2.861 193 T HA 0.306 4.656 4.350 -0.000 0.000 0.287 193 T C -1.315 173.294 174.700 -0.151 0.000 1.003 193 T CA -0.578 61.510 62.100 -0.020 0.000 0.977 193 T CB 1.293 70.124 68.868 -0.062 0.000 0.996 193 T HN 0.713 nan 8.240 nan 0.000 0.448 194 c N 3.513 121.899 118.600 -0.358 0.000 2.281 194 c HA 0.583 5.153 4.570 -0.000 0.000 0.323 194 c C 0.020 173.875 174.090 -0.393 0.000 1.270 194 c CA -0.423 55.468 56.329 -0.730 0.000 1.559 194 c CB -0.834 41.210 42.510 -0.776 0.000 2.239 194 c HN 0.987 nan 8.230 nan 0.000 0.488 195 E N 3.634 123.625 120.200 -0.348 0.000 2.165 195 E HA 0.643 4.993 4.350 -0.000 0.000 0.266 195 E C -0.708 175.783 176.600 -0.182 0.000 0.889 195 E CA -0.213 56.067 56.400 -0.201 0.000 0.756 195 E CB 1.550 31.170 29.700 -0.133 0.000 1.131 195 E HN 0.872 nan 8.360 nan 0.000 0.411 196 A N 3.379 126.110 122.820 -0.148 0.000 2.304 196 A HA 0.531 4.851 4.320 -0.000 0.000 0.323 196 A C -0.479 177.059 177.584 -0.077 0.000 1.195 196 A CA -0.530 51.430 52.037 -0.128 0.000 0.826 196 A CB 1.467 20.372 19.000 -0.158 0.000 1.184 196 A HN 0.525 nan 8.150 nan 0.000 0.496 197 T N 3.324 117.845 114.554 -0.055 0.000 2.770 197 T HA 0.525 4.875 4.350 -0.000 0.000 0.283 197 T C -0.684 174.025 174.700 0.016 0.000 0.988 197 T CA -0.088 61.999 62.100 -0.022 0.000 0.957 197 T CB 0.229 69.080 68.868 -0.029 0.000 0.930 197 T HN 0.713 nan 8.240 nan 0.000 0.443 198 H N 1.885 120.904 119.070 -0.085 0.000 2.961 198 H HA 0.335 4.891 4.556 -0.000 0.000 0.371 198 H C 0.768 176.073 175.328 -0.038 0.000 1.190 198 H CA -0.693 55.306 56.048 -0.081 0.000 1.138 198 H CB 1.982 31.675 29.762 -0.115 0.000 1.816 198 H HN 0.560 nan 8.280 nan 0.000 0.551 199 K N 0.980 121.078 120.400 -0.503 0.000 2.127 199 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 199 K C 1.262 177.862 176.600 0.000 0.000 1.047 199 K CA 2.325 58.463 56.287 -0.248 0.000 0.927 199 K CB -0.126 32.171 32.500 -0.339 0.000 0.716 199 K HN 0.690 nan 8.250 nan 0.000 0.450 200 T N -1.467 113.235 114.554 0.246 0.000 3.077 200 T HA -0.072 4.278 4.350 -0.000 0.000 0.269 200 T C 0.688 175.460 174.700 0.121 0.000 1.146 200 T CA 0.631 62.867 62.100 0.228 0.000 1.091 200 T CB -0.394 68.648 68.868 0.291 0.000 0.892 200 T HN 0.286 nan 8.240 nan 0.000 0.533 201 S N -0.490 115.264 115.700 0.089 0.000 2.558 201 S HA 0.415 4.885 4.470 -0.000 0.000 0.277 201 S C 0.551 175.166 174.600 0.024 0.000 1.143 201 S CA -0.249 57.979 58.200 0.047 0.000 0.865 201 S CB 1.330 64.555 63.200 0.042 0.000 1.102 201 S HN 0.237 nan 8.310 nan 0.000 0.454 202 T N -0.701 113.860 114.554 0.012 0.000 3.023 202 T HA 0.163 4.513 4.350 -0.000 0.000 0.266 202 T C 0.928 175.627 174.700 -0.002 0.000 1.093 202 T CA 0.771 62.872 62.100 0.001 0.000 1.129 202 T CB -0.644 68.224 68.868 -0.000 0.000 0.899 202 T HN 1.193 nan 8.240 nan 0.000 0.491 203 S N 2.964 118.664 115.700 0.000 0.000 2.438 203 S HA 0.529 4.999 4.470 -0.000 0.000 0.293 203 S C -2.713 171.881 174.600 -0.009 0.000 1.141 203 S CA -1.701 56.495 58.200 -0.006 0.000 1.080 203 S CB 1.073 64.269 63.200 -0.005 0.000 0.978 203 S HN 0.189 nan 8.310 nan 0.000 0.479 204 P HA 0.175 nan 4.420 nan 0.000 0.268 204 P C -0.376 176.903 177.300 -0.036 0.000 1.205 204 P CA -0.302 62.781 63.100 -0.029 0.000 0.771 204 P CB 0.468 32.145 31.700 -0.039 0.000 0.858 205 I N 2.364 122.907 120.570 -0.045 0.000 2.496 205 I HA 0.096 4.266 4.170 -0.000 0.000 0.285 205 I C 0.329 176.405 176.117 -0.069 0.000 1.080 205 I CA -0.287 60.983 61.300 -0.050 0.000 1.404 205 I CB 0.775 38.742 38.000 -0.056 0.000 1.403 205 I HN 0.058 nan 8.210 nan 0.000 0.539 206 V N 6.968 126.847 119.914 -0.058 0.000 2.540 206 V HA 0.474 4.594 4.120 -0.000 0.000 0.302 206 V C -0.225 175.835 176.094 -0.058 0.000 1.035 206 V CA -0.861 61.398 62.300 -0.068 0.000 0.873 206 V CB 1.781 33.572 31.823 -0.053 0.000 0.992 206 V HN 0.550 nan 8.190 nan 0.000 0.428 207 K N 2.558 122.914 120.400 -0.074 0.000 2.471 207 K HA 0.797 5.117 4.320 -0.000 0.000 0.252 207 K C -0.670 175.921 176.600 -0.015 0.000 0.938 207 K CA -0.271 55.991 56.287 -0.042 0.000 0.796 207 K CB 2.141 34.606 32.500 -0.058 0.000 1.161 207 K HN 0.741 nan 8.250 nan 0.000 0.425 208 S N 2.265 117.990 115.700 0.043 0.000 2.671 208 S HA 0.871 5.341 4.470 -0.000 0.000 0.277 208 S C -1.834 172.880 174.600 0.191 0.000 1.165 208 S CA -0.701 57.533 58.200 0.057 0.000 0.822 208 S CB 0.850 64.037 63.200 -0.022 0.000 1.150 208 S HN 0.457 nan 8.310 nan 0.000 0.479 209 F N 0.198 120.208 119.950 0.099 0.000 2.719 209 F HA 0.673 5.199 4.527 -0.000 0.000 0.309 209 F C -1.493 174.396 175.800 0.150 0.000 1.138 209 F CA -0.996 57.064 58.000 0.100 0.000 0.943 209 F CB 0.747 39.803 39.000 0.093 0.000 1.304 209 F HN 0.436 nan 8.300 nan 0.000 0.445 210 N N 1.420 120.302 118.700 0.304 0.000 2.314 210 N HA 0.411 5.151 4.740 -0.000 0.000 0.304 210 N C 0.136 175.851 175.510 0.343 0.000 1.073 210 N CA -0.801 52.361 53.050 0.187 0.000 0.822 210 N CB 2.659 41.202 38.487 0.094 0.000 1.280 210 N HN 0.723 nan 8.380 nan 0.000 0.489 211 R N 0.565 121.227 120.500 0.270 0.000 2.189 211 R HA -0.072 4.268 4.340 -0.000 0.000 0.218 211 R C 0.644 177.026 176.300 0.137 0.000 1.074 211 R CA 0.863 57.104 56.100 0.235 0.000 0.991 211 R CB -0.168 30.182 30.300 0.083 0.000 0.883 211 R HN 0.576 nan 8.270 nan 0.000 0.457 212 N N 1.804 120.561 118.700 0.095 0.000 2.601 212 N HA -0.126 4.614 4.740 -0.000 0.000 0.201 212 N C -0.891 174.660 175.510 0.067 0.000 1.355 212 N CA 0.392 53.478 53.050 0.060 0.000 0.880 212 N CB -0.264 38.244 38.487 0.034 0.000 1.071 212 N HN 0.391 nan 8.380 nan 0.000 0.454 213 E N -1.692 118.564 120.200 0.094 0.000 2.506 213 E HA 0.378 4.728 4.350 -0.000 0.000 0.308 213 E C -1.078 175.574 176.600 0.087 0.000 0.931 213 E CA -0.960 55.488 56.400 0.079 0.000 0.800 213 E CB 0.209 29.953 29.700 0.074 0.000 1.292 213 E HN 0.130 nan 8.360 nan 0.000 0.401 214 C N 0.000 119.337 119.300 0.061 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.046 59.018 0.047 0.000 1.963 214 C CB 0.000 27.760 27.740 0.033 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568