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 3ijy_1_A DATA FIRST_RESID 2 DATA SEQUENCE IVMTQSPSSL AVSAGEKVTM ScKSSRTRKN YLAWYQQKPG QSPKLLIYWA DATA SEQUENCE STRESGVPDR FTGSGSGTDF TLTISSVQAE DLAVYYcKQS NNLRTFGGGT DATA SEQUENCE KLEIKRADAA PTVSIFPPSS EQLTSGGASV VcFLNNFYPK DINVKWKIDG DATA SEQUENCE SERQNGVLNS WTDQDSKDST YSMSSTLTLT KDEYERHNSY TcEATHKTST DATA SEQUENCE SPIVKSFNR 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.125 176.117 0.014 0.000 1.063 2 I CA 0.000 61.305 61.300 0.008 0.000 1.566 2 I CB 0.000 38.003 38.000 0.004 0.000 1.214 3 V N 5.342 125.270 119.914 0.023 0.000 2.427 3 V HA 0.530 4.650 4.120 -0.001 0.000 0.286 3 V C 0.005 176.123 176.094 0.040 0.000 1.034 3 V CA -0.462 61.857 62.300 0.032 0.000 0.893 3 V CB 1.590 33.434 31.823 0.034 0.000 0.982 3 V HN 0.484 nan 8.190 nan 0.000 0.452 4 M N 3.631 123.257 119.600 0.044 0.000 2.364 4 M HA 0.522 5.002 4.480 -0.001 0.000 0.334 4 M C -0.266 176.077 176.300 0.073 0.000 1.107 4 M CA -0.153 55.178 55.300 0.052 0.000 0.988 4 M CB 1.473 34.093 32.600 0.034 0.000 1.673 4 M HN 0.706 nan 8.290 nan 0.000 0.441 5 T N 3.173 117.775 114.554 0.081 0.000 2.991 5 T HA 0.553 4.903 4.350 -0.001 0.000 0.303 5 T C -1.113 173.652 174.700 0.109 0.000 1.015 5 T CA -0.481 61.673 62.100 0.091 0.000 1.007 5 T CB 1.372 70.287 68.868 0.078 0.000 1.034 5 T HN 0.709 nan 8.240 nan 0.000 0.446 6 Q N 1.786 121.658 119.800 0.121 0.000 2.297 6 Q HA 0.795 5.135 4.340 -0.001 0.000 0.269 6 Q C -1.068 175.009 176.000 0.127 0.000 1.051 6 Q CA -1.095 54.796 55.803 0.148 0.000 0.869 6 Q CB 2.328 31.169 28.738 0.172 0.000 1.346 6 Q HN 0.582 nan 8.270 nan 0.000 0.457 7 S N 0.556 116.339 115.700 0.139 0.000 2.543 7 S HA 0.548 5.017 4.470 -0.001 0.000 0.273 7 S C -2.768 171.893 174.600 0.102 0.000 1.152 7 S CA -1.114 57.148 58.200 0.104 0.000 0.910 7 S CB 1.417 64.669 63.200 0.086 0.000 1.105 7 S HN 0.285 nan 8.310 nan 0.000 0.465 8 P HA 0.321 nan 4.420 nan 0.000 0.278 8 P C 0.535 177.876 177.300 0.068 0.000 1.266 8 P CA -0.530 62.608 63.100 0.063 0.000 0.807 8 P CB 0.574 32.302 31.700 0.047 0.000 1.094 9 S N -1.066 114.669 115.700 0.057 0.000 2.428 9 S HA 0.045 4.515 4.470 -0.001 0.000 0.230 9 S C 0.549 175.179 174.600 0.050 0.000 1.014 9 S CA 0.788 59.020 58.200 0.054 0.000 0.957 9 S CB -0.829 62.400 63.200 0.048 0.000 0.784 9 S HN 0.665 nan 8.310 nan 0.000 0.499 10 S N 0.383 116.113 115.700 0.050 0.000 2.558 10 S HA 0.667 5.137 4.470 -0.001 0.000 0.277 10 S C -1.178 173.451 174.600 0.050 0.000 1.143 10 S CA -0.947 57.285 58.200 0.053 0.000 0.865 10 S CB 1.229 64.459 63.200 0.049 0.000 1.102 10 S HN 1.081 nan 8.310 nan 0.000 0.454 11 L N -0.808 120.447 121.223 0.055 0.000 2.582 11 L HA 1.045 5.384 4.340 -0.001 0.000 0.257 11 L C -1.292 175.612 176.870 0.056 0.000 0.974 11 L CA -1.206 53.662 54.840 0.046 0.000 0.851 11 L CB 1.440 43.517 42.059 0.030 0.000 1.424 11 L HN 1.173 nan 8.230 nan 0.000 0.412 12 A N 2.173 125.026 122.820 0.056 0.000 2.343 12 A HA 0.874 5.194 4.320 -0.001 0.000 0.308 12 A C -0.595 177.018 177.584 0.048 0.000 1.092 12 A CA -0.211 51.867 52.037 0.069 0.000 0.751 12 A CB 1.669 20.733 19.000 0.107 0.000 1.203 12 A HN 1.493 nan 8.150 nan 0.000 0.452 13 V N -0.373 119.560 119.914 0.032 0.000 3.141 13 V HA 0.858 4.978 4.120 -0.001 0.000 0.312 13 V C -0.008 176.084 176.094 -0.003 0.000 1.157 13 V CA -0.733 61.572 62.300 0.009 0.000 1.041 13 V CB 1.510 33.325 31.823 -0.014 0.000 1.071 13 V HN 0.743 nan 8.190 nan 0.000 0.441 14 S N 1.179 116.870 115.700 -0.014 0.000 2.616 14 S HA 0.745 5.214 4.470 -0.001 0.000 0.277 14 S C 0.435 175.011 174.600 -0.041 0.000 1.234 14 S CA 0.047 58.229 58.200 -0.030 0.000 1.028 14 S CB 1.385 64.570 63.200 -0.025 0.000 0.988 14 S HN 1.597 nan 8.310 nan 0.000 0.522 15 A N 1.073 123.863 122.820 -0.050 0.000 2.548 15 A HA 0.481 4.800 4.320 -0.001 0.000 0.247 15 A C 1.460 179.015 177.584 -0.049 0.000 1.067 15 A CA 0.440 52.447 52.037 -0.051 0.000 0.757 15 A CB -1.157 17.812 19.000 -0.052 0.000 0.996 15 A HN 1.711 nan 8.150 nan 0.000 0.504 16 G N 1.720 110.486 108.800 -0.057 0.000 2.213 16 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.226 16 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.226 16 G C 0.090 174.955 174.900 -0.059 0.000 0.992 16 G CA 0.306 45.373 45.100 -0.056 0.000 0.632 16 G HN 0.821 nan 8.290 nan 0.000 0.511 17 E N 0.686 120.852 120.200 -0.058 0.000 2.349 17 E HA 0.443 4.793 4.350 -0.001 0.000 0.265 17 E C 0.314 176.867 176.600 -0.078 0.000 1.064 17 E CA -0.387 55.979 56.400 -0.057 0.000 0.886 17 E CB 1.068 30.742 29.700 -0.043 0.000 1.036 17 E HN 0.337 nan 8.360 nan 0.000 0.413 18 K N 1.291 121.646 120.400 -0.076 0.000 2.118 18 K HA 0.432 4.752 4.320 -0.001 0.000 0.264 18 K C -1.152 175.391 176.600 -0.095 0.000 1.000 18 K CA -0.506 55.723 56.287 -0.097 0.000 0.929 18 K CB 1.321 33.770 32.500 -0.085 0.000 1.021 18 K HN 0.242 nan 8.250 nan 0.000 0.463 19 V N 1.712 121.551 119.914 -0.124 0.000 3.049 19 V HA 0.509 4.629 4.120 -0.001 0.000 0.309 19 V C -1.603 174.408 176.094 -0.138 0.000 1.148 19 V CA -0.331 61.898 62.300 -0.119 0.000 0.990 19 V CB 2.674 34.418 31.823 -0.132 0.000 1.039 19 V HN 0.961 nan 8.190 nan 0.000 0.430 20 T N 6.600 121.088 114.554 -0.110 0.000 2.971 20 T HA 0.625 4.974 4.350 -0.001 0.000 0.304 20 T C -0.879 173.772 174.700 -0.082 0.000 1.038 20 T CA -0.344 61.691 62.100 -0.108 0.000 1.007 20 T CB 1.259 70.088 68.868 -0.066 0.000 1.055 20 T HN 0.625 nan 8.240 nan 0.000 0.451 21 M N 2.099 121.635 119.600 -0.108 0.000 2.393 21 M HA 0.535 5.015 4.480 -0.001 0.000 0.316 21 M C -0.229 176.135 176.300 0.108 0.000 1.087 21 M CA -0.722 54.567 55.300 -0.018 0.000 0.937 21 M CB 2.281 34.840 32.600 -0.068 0.000 1.668 21 M HN 0.377 nan 8.290 nan 0.000 0.438 22 S N 1.058 116.875 115.700 0.195 0.000 2.578 22 S HA 0.629 5.099 4.470 -0.001 0.000 0.283 22 S C -1.192 173.635 174.600 0.377 0.000 1.195 22 S CA -0.694 57.663 58.200 0.263 0.000 1.050 22 S CB 1.614 64.910 63.200 0.159 0.000 1.012 22 S HN 0.839 nan 8.310 nan 0.000 0.511 23 c N 3.371 122.210 118.600 0.399 0.000 2.535 23 c HA 0.742 5.312 4.570 -0.001 0.000 0.319 23 c C -0.909 173.338 174.090 0.261 0.000 1.171 23 c CA -0.654 55.848 56.329 0.288 0.000 1.394 23 c CB 0.510 43.108 42.510 0.147 0.000 1.990 23 c HN 0.993 nan 8.230 nan 0.000 0.466 24 K N 3.288 123.797 120.400 0.180 0.000 2.422 24 K HA 0.738 5.058 4.320 -0.001 0.000 0.251 24 K C -0.523 176.157 176.600 0.133 0.000 0.933 24 K CA -0.097 56.284 56.287 0.157 0.000 0.798 24 K CB 1.933 34.496 32.500 0.104 0.000 1.238 24 K HN 0.881 nan 8.250 nan 0.000 0.428 25 S N 0.607 116.393 115.700 0.143 0.000 2.648 25 S HA 0.237 4.707 4.470 -0.001 0.000 0.305 25 S C 0.724 175.370 174.600 0.076 0.000 1.094 25 S CA -0.350 57.915 58.200 0.109 0.000 0.983 25 S CB 1.587 64.870 63.200 0.139 0.000 1.101 25 S HN 0.651 nan 8.310 nan 0.000 0.514 26 S N 0.620 116.353 115.700 0.056 0.000 2.527 26 S HA 0.091 4.560 4.470 -0.001 0.000 0.222 26 S C 1.307 175.928 174.600 0.035 0.000 0.985 26 S CA 0.584 58.808 58.200 0.040 0.000 0.921 26 S CB -0.711 62.508 63.200 0.031 0.000 0.772 26 S HN 1.153 nan 8.310 nan 0.000 0.529 27 R N -0.362 120.121 120.500 -0.029 0.000 3.185 27 R HA -0.208 4.132 4.340 -0.001 0.000 0.363 27 R C 0.994 177.292 176.300 -0.003 0.000 0.469 27 R CA 1.935 58.026 56.100 -0.014 0.000 1.474 27 R CB -2.570 27.723 30.300 -0.012 0.000 1.772 27 R HN 0.638 nan 8.270 nan 0.000 0.336 28 T N -1.628 112.930 114.554 0.007 0.000 2.985 28 T HA 0.334 4.684 4.350 -0.001 0.000 0.254 28 T C 0.487 175.165 174.700 -0.038 0.000 1.021 28 T CA 0.255 62.359 62.100 0.007 0.000 0.957 28 T CB 0.145 69.070 68.868 0.095 0.000 1.047 28 T HN 0.410 nan 8.240 nan 0.000 0.511 29 R N 1.185 121.674 120.500 -0.018 0.000 3.422 29 R HA -0.123 4.217 4.340 -0.001 0.000 0.267 29 R C -0.940 175.336 176.300 -0.040 0.000 1.074 29 R CA 0.679 56.764 56.100 -0.025 0.000 0.718 29 R CB -2.092 28.186 30.300 -0.037 0.000 1.157 29 R HN 0.553 nan 8.270 nan 0.000 0.440 30 K N 0.393 120.802 120.400 0.015 0.000 2.502 30 K HA 0.315 4.635 4.320 -0.001 0.000 0.257 30 K C -0.705 176.054 176.600 0.264 0.000 0.938 30 K CA -0.958 55.329 56.287 0.001 0.000 0.819 30 K CB 1.696 33.954 32.500 -0.402 0.000 1.333 30 K HN 0.014 nan 8.250 nan 0.000 0.434 31 N N 1.419 120.285 118.700 0.277 0.000 2.422 31 N HA 0.127 4.866 4.740 -0.001 0.000 0.264 31 N C -1.051 174.741 175.510 0.469 0.000 1.063 31 N CA -0.232 53.045 53.050 0.379 0.000 0.959 31 N CB 0.376 39.107 38.487 0.407 0.000 1.087 31 N HN 0.417 nan 8.380 nan 0.000 0.483 32 Y N 2.854 123.232 120.300 0.130 0.000 2.735 32 Y HA 0.222 4.772 4.550 -0.001 0.000 0.354 32 Y C -0.277 175.583 175.900 -0.067 0.000 1.288 32 Y CA -0.712 57.463 58.100 0.125 0.000 1.836 32 Y CB 0.106 38.627 38.460 0.102 0.000 1.920 32 Y HN 0.374 nan 8.280 nan 0.000 0.438 33 L N 1.551 122.730 121.223 -0.073 0.000 2.410 33 L HA 0.901 5.241 4.340 -0.001 0.000 0.270 33 L C -1.025 175.689 176.870 -0.260 0.000 0.983 33 L CA -0.458 54.180 54.840 -0.338 0.000 0.822 33 L CB 1.445 42.975 42.059 -0.881 0.000 1.285 33 L HN 0.183 nan 8.230 nan 0.000 0.409 34 A N 3.583 126.245 122.820 -0.263 0.000 2.380 34 A HA 0.801 5.120 4.320 -0.001 0.000 0.315 34 A C -2.059 175.361 177.584 -0.273 0.000 1.101 34 A CA -0.472 51.445 52.037 -0.200 0.000 0.771 34 A CB 0.828 19.725 19.000 -0.171 0.000 1.287 34 A HN 0.734 nan 8.150 nan 0.000 0.436 35 W N 0.434 121.653 121.300 -0.134 0.000 2.529 35 W HA 0.646 5.305 4.660 -0.001 0.000 0.321 35 W C -1.129 175.302 176.519 -0.148 0.000 1.047 35 W CA 0.146 57.495 57.345 0.008 0.000 1.216 35 W CB 1.270 30.756 29.460 0.044 0.000 1.357 35 W HN 0.581 nan 8.180 nan 0.000 0.489 36 Y N 1.367 121.902 120.300 0.392 0.000 2.429 36 Y HA 0.362 4.911 4.550 -0.001 0.000 0.342 36 Y C 0.089 176.131 175.900 0.237 0.000 1.004 36 Y CA -1.340 56.924 58.100 0.274 0.000 1.075 36 Y CB 1.900 40.516 38.460 0.261 0.000 1.214 36 Y HN 0.296 nan 8.280 nan 0.000 0.455 37 Q N 2.735 122.656 119.800 0.202 0.000 2.293 37 Q HA 0.370 4.710 4.340 -0.001 0.000 0.261 37 Q C -1.425 174.548 176.000 -0.044 0.000 0.960 37 Q CA -0.832 54.918 55.803 -0.089 0.000 0.882 37 Q CB 1.606 30.257 28.738 -0.146 0.000 1.275 37 Q HN 0.796 nan 8.270 nan 0.000 0.445 38 Q N 3.865 123.591 119.800 -0.124 0.000 2.337 38 Q HA 0.312 4.652 4.340 -0.001 0.000 0.264 38 Q C -1.428 174.531 176.000 -0.069 0.000 1.007 38 Q CA -0.490 55.298 55.803 -0.025 0.000 0.727 38 Q CB 1.222 30.019 28.738 0.098 0.000 1.256 38 Q HN 0.502 nan 8.270 nan 0.000 0.467 39 K N 3.571 123.940 120.400 -0.052 0.000 2.154 39 K HA 0.396 4.716 4.320 -0.001 0.000 0.264 39 K C -2.434 174.161 176.600 -0.009 0.000 1.008 39 K CA -1.827 54.439 56.287 -0.035 0.000 0.937 39 K CB 0.458 32.945 32.500 -0.022 0.000 1.002 39 K HN 0.398 nan 8.250 nan 0.000 0.469 40 P HA -0.114 nan 4.420 nan 0.000 0.261 40 P C 0.498 177.804 177.300 0.011 0.000 1.173 40 P CA 1.064 64.173 63.100 0.016 0.000 0.760 40 P CB 0.258 31.974 31.700 0.026 0.000 0.783 41 G N 1.447 110.253 108.800 0.010 0.000 2.166 41 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.260 41 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.260 41 G C 0.093 174.990 174.900 -0.004 0.000 0.986 41 G CA 0.023 45.126 45.100 0.004 0.000 0.683 41 G HN 0.591 nan 8.290 nan 0.000 0.527 42 Q N -0.734 119.062 119.800 -0.006 0.000 2.572 42 Q HA 0.691 5.031 4.340 -0.001 0.000 0.284 42 Q C -0.089 175.900 176.000 -0.019 0.000 1.091 42 Q CA -0.616 55.180 55.803 -0.011 0.000 0.840 42 Q CB 1.552 30.285 28.738 -0.008 0.000 1.433 42 Q HN 0.238 nan 8.270 nan 0.000 0.471 43 S N 1.167 116.856 115.700 -0.019 0.000 2.672 43 S HA 0.460 4.929 4.470 -0.001 0.000 0.276 43 S C -2.353 172.241 174.600 -0.011 0.000 1.207 43 S CA -1.029 57.153 58.200 -0.030 0.000 1.002 43 S CB 0.561 63.745 63.200 -0.028 0.000 0.998 43 S HN 0.333 nan 8.310 nan 0.000 0.542 44 P HA 0.255 nan 4.420 nan 0.000 0.271 44 P C -0.855 176.518 177.300 0.122 0.000 1.218 44 P CA -0.341 62.792 63.100 0.056 0.000 0.780 44 P CB 0.406 32.103 31.700 -0.005 0.000 0.901 45 K N 2.836 123.331 120.400 0.158 0.000 2.345 45 K HA 0.393 4.713 4.320 -0.001 0.000 0.255 45 K C -1.022 175.666 176.600 0.147 0.000 0.934 45 K CA -1.010 55.356 56.287 0.131 0.000 0.801 45 K CB 1.058 33.580 32.500 0.037 0.000 1.137 45 K HN 0.296 nan 8.250 nan 0.000 0.424 46 L N 5.964 127.236 121.223 0.081 0.000 2.410 46 L HA 0.142 4.481 4.340 -0.001 0.000 0.273 46 L C -0.038 176.739 176.870 -0.155 0.000 1.144 46 L CA 0.459 55.169 54.840 -0.216 0.000 0.863 46 L CB 0.389 42.320 42.059 -0.212 0.000 1.140 46 L HN 0.870 nan 8.230 nan 0.000 0.463 47 L N 5.001 126.115 121.223 -0.182 0.000 2.435 47 L HA 0.309 4.649 4.340 -0.001 0.000 0.195 47 L C 0.088 176.900 176.870 -0.097 0.000 1.072 47 L CA -0.012 54.740 54.840 -0.147 0.000 0.833 47 L CB 0.080 42.017 42.059 -0.203 0.000 1.081 47 L HN 0.465 nan 8.230 nan 0.000 0.485 48 I N -0.094 120.453 120.570 -0.039 0.000 2.509 48 I HA 0.318 4.487 4.170 -0.001 0.000 0.293 48 I C -0.959 175.150 176.117 -0.013 0.000 1.020 48 I CA -0.604 60.681 61.300 -0.025 0.000 1.088 48 I CB 1.637 39.719 38.000 0.137 0.000 1.267 48 I HN 0.065 nan 8.210 nan 0.000 0.430 49 Y N 1.664 121.912 120.300 -0.087 0.000 2.609 49 Y HA 0.564 5.114 4.550 -0.001 0.000 0.342 49 Y C -0.632 175.254 175.900 -0.024 0.000 1.058 49 Y CA -1.412 56.573 58.100 -0.191 0.000 1.055 49 Y CB 0.841 39.051 38.460 -0.418 0.000 1.292 49 Y HN 0.558 nan 8.280 nan 0.000 0.476 50 W N 1.579 122.941 121.300 0.105 0.000 5.538 50 W HA -0.282 4.378 4.660 -0.001 0.000 0.377 50 W C 1.109 177.639 176.519 0.019 0.000 1.406 50 W CA 2.463 59.825 57.345 0.029 0.000 0.940 50 W CB -1.920 27.580 29.460 0.067 0.000 2.536 50 W HN 1.626 nan 8.180 nan 0.000 1.504 51 A N -2.618 120.311 122.820 0.181 0.000 2.624 51 A HA -0.398 3.921 4.320 -0.001 0.000 0.235 51 A C 1.636 179.355 177.584 0.224 0.000 0.588 51 A CA 3.626 55.776 52.037 0.188 0.000 1.172 51 A CB -1.951 17.227 19.000 0.295 0.000 1.370 51 A HN 1.364 nan 8.150 nan 0.000 0.695 52 S N -2.789 112.997 115.700 0.144 0.000 2.684 52 S HA 0.373 4.842 4.470 -0.001 0.000 0.268 52 S C 0.367 174.946 174.600 -0.034 0.000 1.075 52 S CA 0.961 59.208 58.200 0.079 0.000 1.184 52 S CB 0.078 63.335 63.200 0.095 0.000 1.129 52 S HN 0.951 nan 8.310 nan 0.000 0.630 53 T N 3.527 117.996 114.554 -0.143 0.000 2.761 53 T HA 0.345 4.694 4.350 -0.001 0.000 0.296 53 T C -0.140 174.224 174.700 -0.559 0.000 0.934 53 T CA -0.155 61.732 62.100 -0.355 0.000 1.091 53 T CB 0.767 69.343 68.868 -0.487 0.000 0.896 53 T HN 0.259 nan 8.240 nan 0.000 0.515 54 R N 2.052 122.369 120.500 -0.305 0.000 2.441 54 R HA 0.246 4.586 4.340 -0.001 0.000 0.284 54 R C 0.217 176.414 176.300 -0.172 0.000 1.070 54 R CA -0.599 55.379 56.100 -0.204 0.000 1.047 54 R CB 0.676 30.933 30.300 -0.072 0.000 1.016 54 R HN 0.592 nan 8.270 nan 0.000 0.477 55 E N 1.341 121.505 120.200 -0.061 0.000 2.343 55 E HA 0.079 4.428 4.350 -0.001 0.000 0.269 55 E C -0.908 175.721 176.600 0.049 0.000 1.047 55 E CA -0.213 56.251 56.400 0.106 0.000 0.874 55 E CB 1.047 30.819 29.700 0.121 0.000 1.033 55 E HN 0.450 nan 8.360 nan 0.000 0.409 56 S N 2.994 118.734 115.700 0.067 0.000 2.885 56 S HA 0.276 4.746 4.470 -0.001 0.000 0.334 56 S C 1.023 175.633 174.600 0.018 0.000 1.224 56 S CA 0.807 59.028 58.200 0.036 0.000 1.080 56 S CB -0.297 62.922 63.200 0.031 0.000 0.801 56 S HN 0.934 nan 8.310 nan 0.000 0.510 57 G N 1.836 110.646 108.800 0.017 0.000 2.195 57 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.224 57 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.224 57 G C 0.025 174.934 174.900 0.015 0.000 0.990 57 G CA -0.216 44.893 45.100 0.014 0.000 0.639 57 G HN 0.743 nan 8.290 nan 0.000 0.514 58 V N 2.855 122.772 119.914 0.006 0.000 2.432 58 V HA 0.467 4.587 4.120 -0.001 0.000 0.275 58 V C -1.281 174.860 176.094 0.078 0.000 1.043 58 V CA -1.380 60.922 62.300 0.004 0.000 0.925 58 V CB 1.294 33.070 31.823 -0.077 0.000 0.985 58 V HN 0.145 nan 8.190 nan 0.000 0.466 59 P HA 0.096 nan 4.420 nan 0.000 0.269 59 P C 0.302 177.702 177.300 0.166 0.000 1.217 59 P CA -0.146 63.055 63.100 0.169 0.000 0.783 59 P CB 0.599 32.428 31.700 0.214 0.000 0.898 60 D N 0.812 121.257 120.400 0.075 0.000 2.149 60 D HA -0.149 4.491 4.640 -0.001 0.000 0.198 60 D C 1.813 178.113 176.300 -0.000 0.000 0.990 60 D CA 1.300 55.321 54.000 0.035 0.000 0.839 60 D CB -0.278 40.525 40.800 0.004 0.000 0.948 60 D HN 0.358 nan 8.370 nan 0.000 0.460 61 R N -0.398 120.067 120.500 -0.058 0.000 2.153 61 R HA -0.145 4.194 4.340 -0.001 0.000 0.252 61 R C 0.434 176.536 176.300 -0.331 0.000 1.158 61 R CA 0.630 56.591 56.100 -0.232 0.000 0.975 61 R CB -0.497 29.580 30.300 -0.372 0.000 0.871 61 R HN 0.186 nan 8.270 nan 0.000 0.450 62 F N 0.469 120.371 119.950 -0.080 0.000 2.427 62 F HA 0.174 4.700 4.527 -0.001 0.000 0.352 62 F C 0.227 175.956 175.800 -0.118 0.000 1.100 62 F CA 0.138 58.068 58.000 -0.117 0.000 1.191 62 F CB 1.420 40.363 39.000 -0.096 0.000 1.128 62 F HN -0.221 nan 8.300 nan 0.000 0.533 63 T N 2.294 116.847 114.554 -0.002 0.000 3.186 63 T HA 0.427 4.776 4.350 -0.001 0.000 0.320 63 T C -0.013 174.640 174.700 -0.078 0.000 0.955 63 T CA -0.897 61.182 62.100 -0.035 0.000 1.030 63 T CB 1.111 69.948 68.868 -0.051 0.000 1.013 63 T HN 0.838 nan 8.240 nan 0.000 0.454 64 G N 1.999 110.772 108.800 -0.046 0.000 2.338 64 G HA2 0.599 4.558 3.960 -0.001 0.000 0.298 64 G HA3 0.599 4.558 3.960 -0.001 0.000 0.298 64 G C -0.082 174.882 174.900 0.107 0.000 1.140 64 G CA -0.457 44.638 45.100 -0.009 0.000 0.860 64 G HN 0.809 nan 8.290 nan 0.000 0.470 65 S N 0.608 116.411 115.700 0.172 0.000 2.704 65 S HA 0.979 5.449 4.470 -0.001 0.000 0.296 65 S C 0.001 174.799 174.600 0.330 0.000 1.138 65 S CA -0.086 58.229 58.200 0.192 0.000 0.875 65 S CB 1.951 65.208 63.200 0.095 0.000 1.151 65 S HN 2.421 nan 8.310 nan 0.000 0.500 66 G N -0.409 108.526 108.800 0.226 0.000 2.392 66 G HA2 0.420 4.380 3.960 -0.001 0.000 0.677 66 G HA3 0.420 4.380 3.960 -0.001 0.000 0.677 66 G C -0.716 174.199 174.900 0.025 0.000 1.334 66 G CA -0.156 44.989 45.100 0.075 0.000 0.961 66 G HN 1.899 nan 8.290 nan 0.000 0.616 67 S N -0.741 114.715 115.700 -0.406 0.000 2.560 67 S HA 0.764 5.233 4.470 -0.001 0.000 0.283 67 S C 0.932 175.333 174.600 -0.333 0.000 1.141 67 S CA 1.339 59.438 58.200 -0.168 0.000 0.902 67 S CB 0.920 64.112 63.200 -0.014 0.000 1.104 67 S HN 3.023 nan 8.310 nan 0.000 0.454 68 G N 3.248 112.004 108.800 -0.073 0.000 4.163 68 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.300 68 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.300 68 G C 0.813 175.700 174.900 -0.020 0.000 1.488 68 G CA 1.299 46.379 45.100 -0.033 0.000 1.052 68 G HN 2.039 nan 8.290 nan 0.000 0.687 69 T N -2.345 112.095 114.554 -0.191 0.000 3.041 69 T HA 0.473 4.822 4.350 -0.001 0.000 0.276 69 T C -0.266 174.334 174.700 -0.167 0.000 0.948 69 T CA 0.984 63.053 62.100 -0.052 0.000 0.885 69 T CB 0.970 69.839 68.868 0.002 0.000 1.175 69 T HN 0.407 nan 8.240 nan 0.000 0.529 70 D N 1.083 121.198 120.400 -0.476 0.000 2.425 70 D HA 0.669 5.308 4.640 -0.001 0.000 0.240 70 D C -1.161 174.789 176.300 -0.583 0.000 1.080 70 D CA -0.272 53.531 54.000 -0.329 0.000 0.836 70 D CB 0.986 41.684 40.800 -0.170 0.000 1.125 70 D HN 0.239 nan 8.370 nan 0.000 0.525 71 F N 0.256 120.300 119.950 0.157 0.000 2.611 71 F HA 0.698 5.225 4.527 -0.001 0.000 0.324 71 F C 0.312 176.317 175.800 0.341 0.000 1.061 71 F CA -0.744 57.404 58.000 0.248 0.000 0.954 71 F CB 2.347 41.515 39.000 0.281 0.000 1.301 71 F HN -0.083 nan 8.300 nan 0.000 0.482 72 T N 2.474 117.362 114.554 0.557 0.000 3.237 72 T HA 0.373 4.722 4.350 -0.001 0.000 0.319 72 T C -1.703 172.954 174.700 -0.072 0.000 1.037 72 T CA -0.425 61.835 62.100 0.266 0.000 1.048 72 T CB 1.580 70.511 68.868 0.104 0.000 1.081 72 T HN 0.400 nan 8.240 nan 0.000 0.455 73 L N 3.343 124.157 121.223 -0.682 0.000 2.292 73 L HA 0.749 5.089 4.340 -0.001 0.000 0.284 73 L C -0.351 176.217 176.870 -0.504 0.000 1.065 73 L CA 0.450 54.678 54.840 -1.020 0.000 0.806 73 L CB 1.059 41.975 42.059 -1.905 0.000 1.175 73 L HN 0.700 nan 8.230 nan 0.000 0.431 74 T N 6.494 120.841 114.554 -0.346 0.000 2.949 74 T HA 0.524 4.873 4.350 -0.001 0.000 0.300 74 T C -0.270 174.270 174.700 -0.267 0.000 0.988 74 T CA -0.210 61.740 62.100 -0.250 0.000 0.993 74 T CB 0.646 69.415 68.868 -0.165 0.000 0.984 74 T HN 0.398 nan 8.240 nan 0.000 0.442 75 I N 3.157 123.533 120.570 -0.323 0.000 2.304 75 I HA 0.170 4.340 4.170 -0.001 0.000 0.291 75 I C 1.797 177.730 176.117 -0.307 0.000 1.018 75 I CA -0.474 60.560 61.300 -0.444 0.000 1.260 75 I CB 1.554 39.240 38.000 -0.524 0.000 1.390 75 I HN 0.754 nan 8.210 nan 0.000 0.475 76 S N 3.359 118.890 115.700 -0.282 0.000 2.399 76 S HA -0.102 4.367 4.470 -0.001 0.000 0.231 76 S C 0.861 175.359 174.600 -0.170 0.000 1.022 76 S CA 0.627 58.715 58.200 -0.187 0.000 0.983 76 S CB 0.039 63.147 63.200 -0.153 0.000 0.803 76 S HN 0.640 nan 8.310 nan 0.000 0.480 77 S N 0.473 116.048 115.700 -0.209 0.000 2.599 77 S HA 0.451 4.921 4.470 -0.001 0.000 0.269 77 S C -0.797 173.696 174.600 -0.179 0.000 1.135 77 S CA -0.543 57.562 58.200 -0.159 0.000 1.027 77 S CB 1.105 64.234 63.200 -0.118 0.000 1.129 77 S HN 0.974 nan 8.310 nan 0.000 0.458 78 V N 3.430 123.255 119.914 -0.148 0.000 2.649 78 V HA 0.804 4.924 4.120 -0.001 0.000 0.292 78 V C -0.297 175.752 176.094 -0.076 0.000 1.055 78 V CA 0.120 62.345 62.300 -0.125 0.000 1.023 78 V CB 1.317 33.083 31.823 -0.094 0.000 0.992 78 V HN 0.862 nan 8.190 nan 0.000 0.480 79 Q N 3.176 122.946 119.800 -0.049 0.000 3.017 79 Q HA 0.815 5.154 4.340 -0.001 0.000 0.299 79 Q C 1.187 177.184 176.000 -0.005 0.000 1.046 79 Q CA 0.011 55.798 55.803 -0.028 0.000 0.821 79 Q CB 1.548 30.273 28.738 -0.022 0.000 1.481 79 Q HN 0.923 nan 8.270 nan 0.000 0.494 80 A N 0.126 122.939 122.820 -0.011 0.000 1.940 80 A HA -0.232 4.088 4.320 -0.001 0.000 0.219 80 A C 1.427 179.020 177.584 0.016 0.000 1.176 80 A CA 2.174 54.204 52.037 -0.012 0.000 0.631 80 A CB -0.616 18.368 19.000 -0.026 0.000 0.814 80 A HN 0.752 nan 8.150 nan 0.000 0.446 81 E N 0.782 121.005 120.200 0.038 0.000 2.160 81 E HA -0.167 4.182 4.350 -0.001 0.000 0.195 81 E C 0.970 177.632 176.600 0.103 0.000 0.991 81 E CA 1.259 57.697 56.400 0.063 0.000 0.810 81 E CB -0.298 29.451 29.700 0.082 0.000 0.742 81 E HN 0.567 nan 8.360 nan 0.000 0.466 82 D N 0.222 120.707 120.400 0.142 0.000 2.378 82 D HA -0.057 4.583 4.640 -0.001 0.000 0.222 82 D C -0.162 176.269 176.300 0.218 0.000 0.980 82 D CA 0.286 54.437 54.000 0.252 0.000 0.907 82 D CB -0.138 40.809 40.800 0.245 0.000 0.899 82 D HN 0.096 nan 8.370 nan 0.000 0.527 83 L N 0.926 122.215 121.223 0.110 0.000 2.791 83 L HA 0.212 4.552 4.340 -0.001 0.000 0.276 83 L C 0.528 177.418 176.870 0.033 0.000 1.136 83 L CA 0.178 55.062 54.840 0.073 0.000 1.008 83 L CB -1.066 41.008 42.059 0.025 0.000 1.348 83 L HN 0.015 nan 8.230 nan 0.000 0.476 84 A N 3.046 125.877 122.820 0.017 0.000 2.522 84 A HA 0.663 4.983 4.320 -0.001 0.000 0.291 84 A C -1.464 176.011 177.584 -0.182 0.000 1.039 84 A CA -0.685 51.267 52.037 -0.141 0.000 0.643 84 A CB 0.624 19.428 19.000 -0.327 0.000 1.310 84 A HN 0.058 nan 8.150 nan 0.000 0.436 85 V N 0.871 120.646 119.914 -0.232 0.000 2.427 85 V HA 0.483 4.603 4.120 -0.001 0.000 0.286 85 V C -1.154 174.685 176.094 -0.424 0.000 1.034 85 V CA -0.125 62.030 62.300 -0.241 0.000 0.893 85 V CB 0.952 32.637 31.823 -0.230 0.000 0.982 85 V HN 0.674 nan 8.190 nan 0.000 0.452 86 Y N 4.062 124.261 120.300 -0.168 0.000 2.331 86 Y HA 0.570 5.119 4.550 -0.001 0.000 0.338 86 Y C -0.415 175.474 175.900 -0.019 0.000 0.976 86 Y CA -0.462 57.658 58.100 0.034 0.000 1.137 86 Y CB 1.150 39.714 38.460 0.173 0.000 1.172 86 Y HN 0.526 nan 8.280 nan 0.000 0.478 87 Y N 2.236 122.800 120.300 0.439 0.000 2.377 87 Y HA 0.492 5.042 4.550 -0.001 0.000 0.339 87 Y C 0.260 176.337 175.900 0.295 0.000 1.011 87 Y CA -1.254 57.052 58.100 0.345 0.000 1.093 87 Y CB 1.231 39.852 38.460 0.267 0.000 1.201 87 Y HN 0.704 nan 8.280 nan 0.000 0.455 88 c N 2.517 121.188 118.600 0.119 0.000 2.370 88 c HA 0.799 5.369 4.570 -0.001 0.000 0.354 88 c C -0.556 173.456 174.090 -0.131 0.000 1.218 88 c CA -1.077 55.013 56.329 -0.398 0.000 2.154 88 c CB 0.842 42.751 42.510 -1.001 0.000 2.391 88 c HN 0.936 nan 8.230 nan 0.000 0.540 89 K N 2.666 122.926 120.400 -0.233 0.000 2.601 89 K HA 0.358 4.678 4.320 -0.001 0.000 0.249 89 K C -0.833 175.597 176.600 -0.284 0.000 0.966 89 K CA -0.018 56.075 56.287 -0.323 0.000 0.827 89 K CB 1.574 33.754 32.500 -0.534 0.000 1.178 89 K HN 0.987 nan 8.250 nan 0.000 0.437 90 Q N 1.501 121.153 119.800 -0.247 0.000 2.293 90 Q HA 0.299 4.639 4.340 -0.001 0.000 0.251 90 Q C -0.192 175.744 176.000 -0.107 0.000 0.930 90 Q CA -0.091 55.624 55.803 -0.147 0.000 0.893 90 Q CB 1.613 30.298 28.738 -0.088 0.000 1.215 90 Q HN 0.468 nan 8.270 nan 0.000 0.425 91 S N 0.639 116.349 115.700 0.016 0.000 3.021 91 S HA 0.187 4.656 4.470 -0.001 0.000 0.252 91 S C 0.188 174.913 174.600 0.208 0.000 0.996 91 S CA -0.404 57.837 58.200 0.069 0.000 1.084 91 S CB -0.189 63.042 63.200 0.051 0.000 1.021 91 S HN 0.637 nan 8.310 nan 0.000 0.566 92 N N 3.098 121.865 118.700 0.111 0.000 2.376 92 N HA 0.077 4.816 4.740 -0.001 0.000 0.177 92 N C 0.012 175.479 175.510 -0.071 0.000 1.024 92 N CA 0.588 53.587 53.050 -0.085 0.000 0.893 92 N CB -0.109 38.275 38.487 -0.172 0.000 0.980 92 N HN 0.743 nan 8.380 nan 0.000 0.439 93 N N 0.331 119.015 118.700 -0.025 0.000 2.609 93 N HA 0.200 4.940 4.740 -0.001 0.000 0.268 93 N C -0.326 175.175 175.510 -0.015 0.000 1.106 93 N CA -0.226 52.810 53.050 -0.023 0.000 0.823 93 N CB 0.559 39.030 38.487 -0.026 0.000 1.263 93 N HN -0.026 nan 8.380 nan 0.000 0.533 94 L N 0.331 121.550 121.223 -0.007 0.000 6.706 94 L HA -0.374 3.966 4.340 -0.001 0.000 0.053 94 L C -0.512 176.338 176.870 -0.033 0.000 1.950 94 L CA 1.081 55.913 54.840 -0.014 0.000 1.620 94 L CB -0.852 41.197 42.059 -0.017 0.000 2.781 94 L HN 0.574 nan 8.230 nan 0.000 1.068 95 R N -1.288 119.173 120.500 -0.064 0.000 2.668 95 R HA 0.735 5.075 4.340 -0.001 0.000 0.272 95 R C -1.517 174.690 176.300 -0.154 0.000 1.019 95 R CA -0.364 55.652 56.100 -0.140 0.000 0.894 95 R CB 2.228 32.411 30.300 -0.196 0.000 1.228 95 R HN 0.471 nan 8.270 nan 0.000 0.460 96 T N 1.856 116.271 114.554 -0.232 0.000 3.172 96 T HA 0.472 4.821 4.350 -0.001 0.000 0.320 96 T C -1.152 173.403 174.700 -0.242 0.000 1.085 96 T CA -0.622 61.385 62.100 -0.156 0.000 1.052 96 T CB 0.664 69.498 68.868 -0.056 0.000 1.107 96 T HN 0.196 nan 8.240 nan 0.000 0.458 97 F N 1.376 121.292 119.950 -0.056 0.000 2.370 97 F HA 0.642 5.168 4.527 -0.001 0.000 0.324 97 F C 1.429 177.238 175.800 0.014 0.000 1.116 97 F CA -0.073 57.899 58.000 -0.046 0.000 1.123 97 F CB 0.827 39.757 39.000 -0.117 0.000 1.238 97 F HN 0.703 nan 8.300 nan 0.000 0.536 98 G N 0.136 109.101 108.800 0.276 0.000 2.563 98 G HA2 0.392 4.351 3.960 -0.001 0.000 0.283 98 G HA3 0.392 4.351 3.960 -0.001 0.000 0.283 98 G C 0.954 176.034 174.900 0.300 0.000 1.309 98 G CA -0.257 44.974 45.100 0.218 0.000 1.022 98 G HN 0.861 nan 8.290 nan 0.000 0.501 99 G N -1.595 107.341 108.800 0.227 0.000 2.430 99 G HA2 0.456 4.415 3.960 -0.001 0.000 0.216 99 G HA3 0.456 4.415 3.960 -0.001 0.000 0.216 99 G C 0.928 175.977 174.900 0.249 0.000 1.146 99 G CA 1.027 46.259 45.100 0.219 0.000 0.793 99 G HN 2.019 nan 8.290 nan 0.000 0.537 100 G N -2.121 106.761 108.800 0.136 0.000 2.674 100 G HA2 0.229 4.188 3.960 -0.001 0.000 0.686 100 G HA3 0.229 4.188 3.960 -0.001 0.000 0.686 100 G C -0.722 174.145 174.900 -0.054 0.000 1.195 100 G CA -0.341 44.649 45.100 -0.183 0.000 0.776 100 G HN 0.533 nan 8.290 nan 0.000 0.654 101 T N 2.008 116.542 114.554 -0.033 0.000 2.815 101 T HA 0.490 4.839 4.350 -0.001 0.000 0.289 101 T C 0.286 175.039 174.700 0.089 0.000 1.000 101 T CA -0.543 61.600 62.100 0.071 0.000 0.958 101 T CB 1.403 70.356 68.868 0.143 0.000 0.944 101 T HN 0.677 nan 8.240 nan 0.000 0.442 102 K N 3.453 123.891 120.400 0.063 0.000 2.297 102 K HA 0.399 4.718 4.320 -0.001 0.000 0.286 102 K C -0.748 175.929 176.600 0.129 0.000 1.053 102 K CA -0.719 55.617 56.287 0.080 0.000 0.940 102 K CB 0.463 32.996 32.500 0.055 0.000 1.019 102 K HN 0.321 nan 8.250 nan 0.000 0.475 103 L N 4.922 126.258 121.223 0.188 0.000 2.265 103 L HA 0.303 4.643 4.340 -0.001 0.000 0.289 103 L C -0.919 176.030 176.870 0.131 0.000 1.033 103 L CA 0.267 55.214 54.840 0.178 0.000 0.814 103 L CB 1.040 43.275 42.059 0.294 0.000 1.203 103 L HN 0.684 nan 8.230 nan 0.000 0.423 104 E N 5.033 125.295 120.200 0.104 0.000 2.281 104 E HA 0.559 4.909 4.350 -0.001 0.000 0.262 104 E C -1.054 175.595 176.600 0.083 0.000 0.933 104 E CA -0.907 55.556 56.400 0.104 0.000 0.809 104 E CB 2.550 32.333 29.700 0.138 0.000 1.242 104 E HN 0.471 nan 8.360 nan 0.000 0.418 105 I N 1.320 121.934 120.570 0.073 0.000 2.433 105 I HA 0.268 4.438 4.170 -0.001 0.000 0.292 105 I C -0.236 175.895 176.117 0.023 0.000 1.001 105 I CA -0.777 60.535 61.300 0.020 0.000 1.119 105 I CB 1.631 39.605 38.000 -0.043 0.000 1.289 105 I HN 0.184 nan 8.210 nan 0.000 0.438 106 K N 6.538 126.945 120.400 0.011 0.000 2.201 106 K HA 0.536 4.856 4.320 -0.001 0.000 0.278 106 K C -0.524 175.962 176.600 -0.191 0.000 1.027 106 K CA -0.504 55.784 56.287 0.001 0.000 0.909 106 K CB 1.589 34.145 32.500 0.094 0.000 1.062 106 K HN 0.636 nan 8.250 nan 0.000 0.465 107 R N 0.489 120.709 120.500 -0.467 0.000 2.906 107 R HA 0.645 4.984 4.340 -0.001 0.000 0.258 107 R C -1.034 175.138 176.300 -0.212 0.000 1.156 107 R CA -1.047 54.833 56.100 -0.367 0.000 0.996 107 R CB 0.530 30.557 30.300 -0.455 0.000 1.259 107 R HN 0.446 nan 8.270 nan 0.000 0.462 108 A N 0.820 123.583 122.820 -0.095 0.000 2.425 108 A HA 0.190 4.509 4.320 -0.001 0.000 0.242 108 A C -0.550 177.115 177.584 0.135 0.000 1.077 108 A CA -0.220 51.835 52.037 0.030 0.000 0.781 108 A CB -0.142 18.871 19.000 0.022 0.000 1.020 108 A HN 0.659 nan 8.150 nan 0.000 0.494 109 D N 0.312 120.838 120.400 0.209 0.000 2.443 109 D HA 0.438 5.078 4.640 -0.001 0.000 0.239 109 D C 0.148 176.596 176.300 0.245 0.000 1.136 109 D CA 1.468 55.645 54.000 0.295 0.000 0.879 109 D CB 0.971 41.896 40.800 0.209 0.000 1.195 109 D HN 0.763 nan 8.370 nan 0.000 0.443 110 A N 0.795 123.806 122.820 0.319 0.000 2.486 110 A HA 0.704 5.024 4.320 -0.001 0.000 0.300 110 A C -0.804 176.916 177.584 0.227 0.000 1.048 110 A CA -0.658 51.515 52.037 0.227 0.000 0.696 110 A CB 1.673 20.785 19.000 0.187 0.000 1.278 110 A HN 0.531 nan 8.150 nan 0.000 0.405 111 A N 2.675 125.580 122.820 0.143 0.000 2.304 111 A HA 0.869 5.189 4.320 -0.001 0.000 0.301 111 A C -2.525 175.088 177.584 0.048 0.000 1.132 111 A CA -1.676 50.409 52.037 0.080 0.000 0.819 111 A CB 0.085 19.127 19.000 0.070 0.000 1.094 111 A HN 0.590 nan 8.150 nan 0.000 0.492 112 P HA 0.251 nan 4.420 nan 0.000 0.278 112 P C -0.503 176.786 177.300 -0.018 0.000 1.238 112 P CA 0.013 63.116 63.100 0.005 0.000 0.794 112 P CB 0.823 32.409 31.700 -0.190 0.000 0.955 113 T N 1.936 116.485 114.554 -0.008 0.000 2.738 113 T HA 0.280 4.629 4.350 -0.001 0.000 0.298 113 T C -0.003 174.678 174.700 -0.032 0.000 0.962 113 T CA -0.271 61.823 62.100 -0.010 0.000 0.972 113 T CB 0.109 68.991 68.868 0.023 0.000 0.928 113 T HN 0.065 nan 8.240 nan 0.000 0.474 114 V N 4.252 124.144 119.914 -0.037 0.000 2.383 114 V HA 0.446 4.565 4.120 -0.001 0.000 0.275 114 V C 0.283 176.369 176.094 -0.012 0.000 1.036 114 V CA -0.548 61.725 62.300 -0.045 0.000 0.889 114 V CB 1.326 33.100 31.823 -0.082 0.000 0.985 114 V HN 0.865 nan 8.190 nan 0.000 0.459 115 S N 5.115 120.845 115.700 0.049 0.000 2.503 115 S HA 0.721 5.190 4.470 -0.001 0.000 0.301 115 S C -0.487 174.041 174.600 -0.119 0.000 1.087 115 S CA -0.445 57.716 58.200 -0.065 0.000 1.042 115 S CB 2.002 65.191 63.200 -0.018 0.000 1.043 115 S HN 0.664 nan 8.310 nan 0.000 0.489 116 I N 2.117 122.501 120.570 -0.310 0.000 2.603 116 I HA 0.630 4.800 4.170 -0.001 0.000 0.300 116 I C -1.856 173.976 176.117 -0.474 0.000 1.017 116 I CA -1.112 60.106 61.300 -0.136 0.000 1.098 116 I CB 1.155 39.225 38.000 0.116 0.000 1.279 116 I HN 0.565 nan 8.210 nan 0.000 0.437 117 F N 6.323 126.320 119.950 0.079 0.000 2.612 117 F HA 0.473 4.999 4.527 -0.001 0.000 0.332 117 F C -2.328 173.346 175.800 -0.211 0.000 1.167 117 F CA -1.955 55.998 58.000 -0.079 0.000 0.970 117 F CB 1.267 40.240 39.000 -0.044 0.000 1.234 117 F HN 0.219 nan 8.300 nan 0.000 0.453 118 P HA 0.184 nan 4.420 nan 0.000 0.272 118 P C -2.494 174.675 177.300 -0.218 0.000 1.230 118 P CA -1.019 61.771 63.100 -0.517 0.000 0.788 118 P CB 0.084 31.383 31.700 -0.667 0.000 0.949 119 P HA 0.035 nan 4.420 nan 0.000 0.269 119 P C -0.114 177.107 177.300 -0.132 0.000 1.215 119 P CA 0.100 63.057 63.100 -0.238 0.000 0.780 119 P CB 0.165 31.618 31.700 -0.412 0.000 0.898 120 S N 0.203 115.841 115.700 -0.104 0.000 2.624 120 S HA 0.134 4.604 4.470 -0.001 0.000 0.263 120 S C 1.400 175.972 174.600 -0.046 0.000 1.287 120 S CA 0.119 58.279 58.200 -0.066 0.000 0.990 120 S CB 0.364 63.524 63.200 -0.067 0.000 0.950 120 S HN 0.501 nan 8.310 nan 0.000 0.561 121 S N 0.839 116.523 115.700 -0.026 0.000 2.355 121 S HA -0.164 4.305 4.470 -0.001 0.000 0.222 121 S C 1.701 176.293 174.600 -0.014 0.000 1.031 121 S CA 0.862 59.056 58.200 -0.010 0.000 0.993 121 S CB -0.862 62.335 63.200 -0.004 0.000 0.859 121 S HN 0.894 nan 8.310 nan 0.000 0.453 122 E N 1.614 121.801 120.200 -0.022 0.000 2.268 122 E HA -0.207 4.142 4.350 -0.001 0.000 0.195 122 E C 2.090 178.674 176.600 -0.028 0.000 0.995 122 E CA 1.013 57.399 56.400 -0.022 0.000 0.836 122 E CB -0.445 29.239 29.700 -0.025 0.000 0.763 122 E HN 0.778 nan 8.360 nan 0.000 0.491 123 Q N 0.859 120.635 119.800 -0.040 0.000 2.096 123 Q HA -0.027 4.312 4.340 -0.001 0.000 0.197 123 Q C 2.434 178.411 176.000 -0.038 0.000 0.964 123 Q CA 0.570 56.343 55.803 -0.049 0.000 0.838 123 Q CB 0.045 28.739 28.738 -0.074 0.000 0.906 123 Q HN 0.320 nan 8.270 nan 0.000 0.444 124 L N 0.240 121.445 121.223 -0.030 0.000 2.141 124 L HA -0.137 4.202 4.340 -0.001 0.000 0.209 124 L C 2.320 179.197 176.870 0.011 0.000 1.094 124 L CA 1.324 56.164 54.840 0.000 0.000 0.763 124 L CB -0.387 41.691 42.059 0.031 0.000 0.908 124 L HN 0.225 nan 8.230 nan 0.000 0.437 125 T N -1.206 113.350 114.554 0.003 0.000 2.915 125 T HA -0.126 4.224 4.350 -0.001 0.000 0.269 125 T C 1.789 176.489 174.700 0.001 0.000 1.071 125 T CA 1.481 63.584 62.100 0.004 0.000 1.132 125 T CB -0.175 68.693 68.868 -0.000 0.000 0.878 125 T HN 0.480 nan 8.240 nan 0.000 0.479 126 S N 0.329 116.025 115.700 -0.006 0.000 2.614 126 S HA 0.430 4.899 4.470 -0.001 0.000 0.230 126 S C 1.511 176.108 174.600 -0.006 0.000 0.952 126 S CA 0.233 58.428 58.200 -0.008 0.000 0.949 126 S CB -0.297 62.894 63.200 -0.016 0.000 0.786 126 S HN 0.657 nan 8.310 nan 0.000 0.478 127 G N -0.161 108.640 108.800 0.001 0.000 2.176 127 G HA2 -0.044 3.916 3.960 -0.001 0.000 0.252 127 G HA3 -0.044 3.916 3.960 -0.001 0.000 0.252 127 G C 0.247 175.147 174.900 -0.001 0.000 1.024 127 G CA -0.231 44.874 45.100 0.008 0.000 0.755 127 G HN 1.229 nan 8.290 nan 0.000 0.507 128 G N -1.190 107.599 108.800 -0.019 0.000 2.495 128 G HA2 0.873 4.833 3.960 -0.001 0.000 0.318 128 G HA3 0.873 4.833 3.960 -0.001 0.000 0.318 128 G C -0.410 174.440 174.900 -0.084 0.000 1.257 128 G CA 0.019 45.093 45.100 -0.044 0.000 0.962 128 G HN 1.649 nan 8.290 nan 0.000 0.483 129 A N 1.378 124.123 122.820 -0.125 0.000 2.522 129 A HA 0.727 5.047 4.320 -0.001 0.000 0.285 129 A C -0.252 177.160 177.584 -0.286 0.000 1.198 129 A CA -0.484 51.391 52.037 -0.270 0.000 0.742 129 A CB 1.163 19.972 19.000 -0.318 0.000 1.176 129 A HN 0.635 nan 8.150 nan 0.000 0.444 130 S N 1.198 116.736 115.700 -0.270 0.000 2.474 130 S HA 0.536 5.005 4.470 -0.001 0.000 0.321 130 S C -0.223 174.248 174.600 -0.214 0.000 1.080 130 S CA -0.418 57.650 58.200 -0.220 0.000 1.106 130 S CB 1.290 64.400 63.200 -0.150 0.000 0.984 130 S HN 0.585 nan 8.310 nan 0.000 0.464 131 V N 4.321 124.108 119.914 -0.212 0.000 2.394 131 V HA 0.493 4.612 4.120 -0.001 0.000 0.282 131 V C -0.219 175.949 176.094 0.124 0.000 1.031 131 V CA -0.645 61.633 62.300 -0.036 0.000 0.881 131 V CB 1.432 33.254 31.823 -0.002 0.000 0.982 131 V HN 0.621 nan 8.190 nan 0.000 0.451 132 V N 3.974 124.080 119.914 0.321 0.000 2.448 132 V HA 0.356 4.475 4.120 -0.001 0.000 0.295 132 V C -0.145 176.306 176.094 0.595 0.000 1.025 132 V CA -0.488 62.049 62.300 0.396 0.000 0.859 132 V CB 1.760 33.701 31.823 0.197 0.000 0.988 132 V HN 1.001 nan 8.190 nan 0.000 0.431 133 c N 6.470 125.422 118.600 0.586 0.000 2.281 133 c HA 0.666 5.236 4.570 -0.001 0.000 0.325 133 c C -0.498 173.811 174.090 0.365 0.000 1.282 133 c CA -0.628 55.917 56.329 0.360 0.000 1.640 133 c CB -0.155 42.394 42.510 0.065 0.000 2.288 133 c HN 0.759 nan 8.230 nan 0.000 0.507 134 F N 7.128 127.196 119.950 0.197 0.000 2.426 134 F HA 0.699 5.226 4.527 -0.001 0.000 0.348 134 F C -0.959 174.903 175.800 0.103 0.000 1.124 134 F CA -1.090 57.012 58.000 0.171 0.000 1.008 134 F CB 0.850 40.031 39.000 0.302 0.000 1.139 134 F HN 0.328 nan 8.300 nan 0.000 0.452 135 L N 6.154 127.111 121.223 -0.444 0.000 2.265 135 L HA 0.371 4.711 4.340 -0.001 0.000 0.289 135 L C -0.325 176.253 176.870 -0.486 0.000 1.033 135 L CA -0.446 54.179 54.840 -0.358 0.000 0.814 135 L CB 1.152 43.051 42.059 -0.265 0.000 1.203 135 L HN 0.613 nan 8.230 nan 0.000 0.423 136 N N 3.478 121.951 118.700 -0.379 0.000 2.407 136 N HA 0.307 5.046 4.740 -0.001 0.000 0.277 136 N C -0.827 174.649 175.510 -0.057 0.000 0.995 136 N CA -0.430 52.409 53.050 -0.352 0.000 0.903 136 N CB 0.574 38.914 38.487 -0.246 0.000 1.218 136 N HN 0.532 nan 8.380 nan 0.000 0.487 137 N N 2.364 120.984 118.700 -0.132 0.000 2.688 137 N HA -0.181 4.558 4.740 -0.001 0.000 0.261 137 N C -1.505 174.006 175.510 0.003 0.000 1.116 137 N CA 0.965 53.957 53.050 -0.096 0.000 0.689 137 N CB -1.299 37.178 38.487 -0.018 0.000 0.882 137 N HN 0.471 nan 8.380 nan 0.000 0.554 138 F N -1.069 118.900 119.950 0.032 0.000 2.654 138 F HA 0.874 5.401 4.527 -0.001 0.000 0.334 138 F C -0.443 175.517 175.800 0.268 0.000 1.078 138 F CA -1.302 56.714 58.000 0.026 0.000 0.986 138 F CB 1.342 40.200 39.000 -0.236 0.000 1.362 138 F HN 0.050 nan 8.300 nan 0.000 0.498 139 Y N 0.952 121.509 120.300 0.429 0.000 2.521 139 Y HA 0.435 4.984 4.550 -0.001 0.000 0.326 139 Y C -2.974 173.253 175.900 0.545 0.000 1.176 139 Y CA -1.904 56.479 58.100 0.471 0.000 1.079 139 Y CB 2.089 40.713 38.460 0.272 0.000 1.341 139 Y HN 0.524 nan 8.280 nan 0.000 0.456 140 P HA 0.060 nan 4.420 nan 0.000 0.288 140 P C -0.151 177.164 177.300 0.024 0.000 1.291 140 P CA 0.060 62.713 63.100 -0.744 0.000 0.766 140 P CB 1.063 32.441 31.700 -0.537 0.000 1.242 141 K N -0.701 119.563 120.400 -0.227 0.000 2.167 141 K HA -0.075 4.244 4.320 -0.001 0.000 0.203 141 K C 0.440 177.056 176.600 0.027 0.000 1.052 141 K CA 0.560 56.669 56.287 -0.296 0.000 0.956 141 K CB -0.318 31.526 32.500 -1.093 0.000 0.735 141 K HN 0.315 nan 8.250 nan 0.000 0.451 142 D N 1.148 121.514 120.400 -0.057 0.000 2.417 142 D HA 0.149 4.789 4.640 -0.001 0.000 0.250 142 D C -0.856 175.540 176.300 0.160 0.000 1.166 142 D CA 0.401 54.395 54.000 -0.010 0.000 0.881 142 D CB 0.400 41.145 40.800 -0.092 0.000 1.164 142 D HN 0.222 nan 8.370 nan 0.000 0.467 143 I N 2.902 123.606 120.570 0.222 0.000 2.842 143 I HA 0.258 4.427 4.170 -0.001 0.000 0.297 143 I C -1.585 174.612 176.117 0.134 0.000 1.380 143 I CA -0.770 60.618 61.300 0.147 0.000 1.018 143 I CB 1.725 39.651 38.000 -0.124 0.000 1.311 143 I HN 0.241 nan 8.210 nan 0.000 0.439 144 N N 5.124 123.848 118.700 0.042 0.000 2.269 144 N HA 0.604 5.343 4.740 -0.001 0.000 0.304 144 N C -1.546 173.950 175.510 -0.023 0.000 1.072 144 N CA -0.425 52.648 53.050 0.039 0.000 0.802 144 N CB 2.936 41.443 38.487 0.032 0.000 1.348 144 N HN 0.176 nan 8.380 nan 0.000 0.484 145 V N 1.693 121.603 119.914 -0.008 0.000 2.531 145 V HA 0.347 4.466 4.120 -0.001 0.000 0.301 145 V C -0.046 176.035 176.094 -0.022 0.000 1.034 145 V CA -0.774 61.485 62.300 -0.069 0.000 0.865 145 V CB 2.206 33.973 31.823 -0.094 0.000 0.995 145 V HN 0.534 nan 8.190 nan 0.000 0.424 146 K N 3.487 123.830 120.400 -0.094 0.000 2.221 146 K HA 0.488 4.808 4.320 -0.001 0.000 0.258 146 K C -1.716 174.818 176.600 -0.110 0.000 0.944 146 K CA -0.558 55.716 56.287 -0.021 0.000 0.823 146 K CB 1.443 33.931 32.500 -0.020 0.000 1.113 146 K HN 0.601 nan 8.250 nan 0.000 0.431 147 W N 3.052 124.354 121.300 0.003 0.000 2.520 147 W HA 0.405 5.065 4.660 -0.000 0.000 0.323 147 W C -0.353 176.156 176.519 -0.017 0.000 1.062 147 W CA -0.492 56.858 57.345 0.008 0.000 1.215 147 W CB 1.574 31.052 29.460 0.030 0.000 1.340 147 W HN 0.309 nan 8.180 nan 0.000 0.516 148 K N 4.038 124.552 120.400 0.191 0.000 2.471 148 K HA 0.523 4.842 4.320 -0.001 0.000 0.252 148 K C -1.018 175.580 176.600 -0.004 0.000 0.938 148 K CA -0.762 55.559 56.287 0.057 0.000 0.796 148 K CB 1.975 34.463 32.500 -0.020 0.000 1.161 148 K HN 0.347 nan 8.250 nan 0.000 0.425 149 I N 3.299 123.804 120.570 -0.108 0.000 2.371 149 I HA 0.133 4.302 4.170 -0.001 0.000 0.282 149 I C -0.421 175.530 176.117 -0.277 0.000 1.031 149 I CA -0.324 60.780 61.300 -0.327 0.000 1.180 149 I CB 1.041 38.753 38.000 -0.480 0.000 1.336 149 I HN 0.708 nan 8.210 nan 0.000 0.467 150 D N 4.665 124.910 120.400 -0.258 0.000 3.028 150 D HA -0.181 4.458 4.640 -0.001 0.000 0.207 150 D C 1.014 177.258 176.300 -0.095 0.000 1.100 150 D CA 1.820 55.728 54.000 -0.152 0.000 0.995 150 D CB -1.046 39.700 40.800 -0.091 0.000 1.108 150 D HN 1.084 nan 8.370 nan 0.000 0.421 151 G N -1.348 107.397 108.800 -0.092 0.000 2.164 151 G HA2 -0.082 3.878 3.960 -0.001 0.000 0.154 151 G HA3 -0.082 3.878 3.960 -0.001 0.000 0.154 151 G C -0.001 174.872 174.900 -0.045 0.000 1.014 151 G CA 0.233 45.298 45.100 -0.059 0.000 0.683 151 G HN 0.470 nan 8.290 nan 0.000 0.500 152 S N 0.126 115.794 115.700 -0.054 0.000 2.561 152 S HA 0.491 4.960 4.470 -0.001 0.000 0.303 152 S C -0.248 174.341 174.600 -0.019 0.000 1.110 152 S CA -0.622 57.558 58.200 -0.034 0.000 1.034 152 S CB 2.217 65.394 63.200 -0.038 0.000 1.010 152 S HN 0.433 nan 8.310 nan 0.000 0.482 153 E N 3.051 123.254 120.200 0.005 0.000 2.292 153 E HA 0.038 4.388 4.350 -0.001 0.000 0.265 153 E C 0.021 176.649 176.600 0.047 0.000 1.093 153 E CA -0.335 56.087 56.400 0.037 0.000 0.922 153 E CB 0.402 30.122 29.700 0.034 0.000 1.001 153 E HN 0.226 nan 8.360 nan 0.000 0.444 154 R N 2.772 123.321 120.500 0.082 0.000 2.531 154 R HA 0.121 4.460 4.340 -0.001 0.000 0.273 154 R C 0.384 176.732 176.300 0.080 0.000 1.070 154 R CA 0.314 56.451 56.100 0.061 0.000 1.112 154 R CB 0.925 31.260 30.300 0.058 0.000 1.049 154 R HN 0.759 nan 8.270 nan 0.000 0.508 155 Q N 0.551 120.374 119.800 0.039 0.000 2.181 155 Q HA 0.184 4.524 4.340 -0.001 0.000 0.244 155 Q C -0.363 175.644 176.000 0.011 0.000 0.745 155 Q CA -0.068 55.760 55.803 0.043 0.000 0.934 155 Q CB 0.742 29.506 28.738 0.042 0.000 1.220 155 Q HN 0.611 nan 8.270 nan 0.000 0.478 156 N N 0.542 119.238 118.700 -0.006 0.000 2.518 156 N HA 0.346 5.085 4.740 -0.001 0.000 0.283 156 N C 0.315 175.795 175.510 -0.049 0.000 1.119 156 N CA 0.421 53.461 53.050 -0.016 0.000 0.983 156 N CB 1.116 39.600 38.487 -0.005 0.000 1.139 156 N HN 0.288 nan 8.380 nan 0.000 0.465 157 G N 0.256 109.026 108.800 -0.049 0.000 2.160 157 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.244 157 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.244 157 G C -0.436 174.389 174.900 -0.125 0.000 1.022 157 G CA -0.335 44.719 45.100 -0.076 0.000 0.741 157 G HN 0.417 nan 8.290 nan 0.000 0.508 158 V N 0.894 120.752 119.914 -0.094 0.000 2.448 158 V HA 0.730 4.850 4.120 -0.001 0.000 0.295 158 V C 0.332 176.414 176.094 -0.020 0.000 1.025 158 V CA -0.667 61.571 62.300 -0.104 0.000 0.859 158 V CB 1.796 33.575 31.823 -0.074 0.000 0.988 158 V HN 0.320 nan 8.190 nan 0.000 0.431 159 L N 5.328 126.545 121.223 -0.011 0.000 2.376 159 L HA 0.560 4.900 4.340 -0.001 0.000 0.275 159 L C -0.261 176.643 176.870 0.057 0.000 0.987 159 L CA -0.350 54.510 54.840 0.033 0.000 0.828 159 L CB 1.950 44.019 42.059 0.018 0.000 1.249 159 L HN 0.617 nan 8.230 nan 0.000 0.409 160 N N 1.331 120.086 118.700 0.091 0.000 2.456 160 N HA 0.596 5.336 4.740 -0.001 0.000 0.296 160 N C -0.985 174.583 175.510 0.097 0.000 1.102 160 N CA -0.492 52.585 53.050 0.045 0.000 0.924 160 N CB 2.108 40.627 38.487 0.053 0.000 1.186 160 N HN 0.366 nan 8.380 nan 0.000 0.492 161 S N 0.945 116.628 115.700 -0.030 0.000 2.566 161 S HA 0.348 4.818 4.470 -0.001 0.000 0.273 161 S C -1.589 173.052 174.600 0.069 0.000 1.157 161 S CA -0.704 57.582 58.200 0.144 0.000 0.938 161 S CB 0.768 64.039 63.200 0.118 0.000 1.087 161 S HN 0.497 nan 8.310 nan 0.000 0.474 162 W N 2.411 123.788 121.300 0.128 0.000 2.485 162 W HA 0.426 5.086 4.660 -0.001 0.000 0.364 162 W C 0.940 177.551 176.519 0.153 0.000 1.171 162 W CA -0.625 56.813 57.345 0.155 0.000 1.304 162 W CB 1.622 31.154 29.460 0.120 0.000 1.335 162 W HN 0.786 nan 8.180 nan 0.000 0.643 163 T N -1.745 113.051 114.554 0.404 0.000 2.880 163 T HA 0.253 4.603 4.350 -0.001 0.000 0.279 163 T C -0.152 174.737 174.700 0.315 0.000 0.990 163 T CA -0.732 61.535 62.100 0.279 0.000 0.938 163 T CB 1.263 70.245 68.868 0.189 0.000 1.206 163 T HN 0.190 nan 8.240 nan 0.000 0.573 164 D N 0.726 121.240 120.400 0.190 0.000 2.313 164 D HA 0.138 4.778 4.640 -0.001 0.000 0.247 164 D C 0.134 176.450 176.300 0.026 0.000 1.094 164 D CA -0.239 53.852 54.000 0.152 0.000 0.925 164 D CB 0.875 41.726 40.800 0.084 0.000 1.188 164 D HN 0.617 nan 8.370 nan 0.000 0.430 165 Q N 1.154 120.895 119.800 -0.099 0.000 2.269 165 Q HA -0.072 4.267 4.340 -0.001 0.000 0.300 165 Q C -0.567 175.289 176.000 -0.240 0.000 1.070 165 Q CA 0.092 55.615 55.803 -0.466 0.000 0.957 165 Q CB 0.449 28.957 28.738 -0.384 0.000 1.131 165 Q HN 0.261 nan 8.270 nan 0.000 0.377 166 D N 1.335 121.579 120.400 -0.262 0.000 2.455 166 D HA -0.019 4.620 4.640 -0.001 0.000 0.241 166 D C 0.149 176.387 176.300 -0.104 0.000 1.138 166 D CA 0.413 54.330 54.000 -0.139 0.000 0.877 166 D CB 0.890 41.614 40.800 -0.127 0.000 1.187 166 D HN 0.511 nan 8.370 nan 0.000 0.451 167 S N 2.560 118.225 115.700 -0.059 0.000 2.561 167 S HA -0.029 4.440 4.470 -0.001 0.000 0.225 167 S C 1.157 175.737 174.600 -0.034 0.000 0.977 167 S CA 0.448 58.626 58.200 -0.036 0.000 0.926 167 S CB 0.076 63.267 63.200 -0.016 0.000 0.769 167 S HN 0.510 nan 8.310 nan 0.000 0.533 168 K N 1.063 121.437 120.400 -0.043 0.000 2.344 168 K HA 0.097 4.417 4.320 -0.001 0.000 0.200 168 K C 0.449 177.020 176.600 -0.048 0.000 1.132 168 K CA 0.886 57.152 56.287 -0.035 0.000 0.935 168 K CB 0.093 32.579 32.500 -0.024 0.000 1.089 168 K HN 0.319 nan 8.250 nan 0.000 0.496 169 D N -0.474 119.886 120.400 -0.066 0.000 2.520 169 D HA 0.092 4.731 4.640 -0.001 0.000 0.223 169 D C -0.217 176.009 176.300 -0.123 0.000 1.186 169 D CA -0.142 53.811 54.000 -0.079 0.000 0.821 169 D CB 0.659 41.424 40.800 -0.058 0.000 1.072 169 D HN -0.086 nan 8.370 nan 0.000 0.518 170 S N -0.656 114.956 115.700 -0.146 0.000 3.586 170 S HA -0.169 4.300 4.470 -0.001 0.000 0.309 170 S C 0.563 174.999 174.600 -0.273 0.000 1.195 170 S CA 1.068 59.144 58.200 -0.208 0.000 0.895 170 S CB -2.570 60.506 63.200 -0.205 0.000 0.983 170 S HN 0.874 nan 8.310 nan 0.000 0.563 171 T N -1.423 112.987 114.554 -0.240 0.000 2.923 171 T HA 0.765 5.115 4.350 -0.001 0.000 0.281 171 T C -0.264 174.182 174.700 -0.423 0.000 0.995 171 T CA -0.630 61.344 62.100 -0.210 0.000 0.985 171 T CB 1.017 69.817 68.868 -0.114 0.000 1.114 171 T HN 0.172 nan 8.240 nan 0.000 0.548 172 Y N -0.697 119.415 120.300 -0.313 0.000 2.549 172 Y HA 0.665 5.215 4.550 -0.001 0.000 0.339 172 Y C 0.499 175.854 175.900 -0.908 0.000 1.053 172 Y CA -0.862 56.960 58.100 -0.463 0.000 1.105 172 Y CB 2.482 40.749 38.460 -0.322 0.000 1.258 172 Y HN 0.753 nan 8.280 nan 0.000 0.478 173 S N 2.007 117.520 115.700 -0.312 0.000 2.570 173 S HA 0.790 5.259 4.470 -0.001 0.000 0.286 173 S C -1.161 173.423 174.600 -0.027 0.000 1.099 173 S CA -0.861 57.174 58.200 -0.275 0.000 0.913 173 S CB 1.723 64.858 63.200 -0.108 0.000 1.085 173 S HN 0.585 nan 8.310 nan 0.000 0.480 174 M N 0.341 119.928 119.600 -0.023 0.000 2.531 174 M HA 0.812 5.292 4.480 -0.001 0.000 0.286 174 M C -0.912 175.349 176.300 -0.066 0.000 1.232 174 M CA -0.589 54.579 55.300 -0.220 0.000 0.877 174 M CB 1.894 33.967 32.600 -0.878 0.000 1.726 174 M HN 0.443 nan 8.290 nan 0.000 0.463 175 S N 0.666 116.357 115.700 -0.014 0.000 2.482 175 S HA 0.842 5.311 4.470 -0.001 0.000 0.303 175 S C -0.846 173.775 174.600 0.035 0.000 1.091 175 S CA -0.562 57.724 58.200 0.143 0.000 1.057 175 S CB 1.661 64.979 63.200 0.197 0.000 1.031 175 S HN 0.986 nan 8.310 nan 0.000 0.485 176 S N 2.074 117.865 115.700 0.151 0.000 2.596 176 S HA 0.629 5.099 4.470 -0.001 0.000 0.318 176 S C -0.825 173.971 174.600 0.326 0.000 1.097 176 S CA -0.474 57.863 58.200 0.229 0.000 1.080 176 S CB 0.557 63.959 63.200 0.335 0.000 0.991 176 S HN 0.825 nan 8.310 nan 0.000 0.471 177 T N 5.229 119.855 114.554 0.121 0.000 2.797 177 T HA 0.476 4.826 4.350 -0.001 0.000 0.279 177 T C -0.797 173.750 174.700 -0.255 0.000 0.991 177 T CA -0.502 61.586 62.100 -0.019 0.000 0.979 177 T CB 1.164 70.014 68.868 -0.030 0.000 0.943 177 T HN 0.506 nan 8.240 nan 0.000 0.444 178 L N 3.811 124.719 121.223 -0.526 0.000 2.276 178 L HA 0.520 4.860 4.340 -0.001 0.000 0.286 178 L C -0.341 176.312 176.870 -0.360 0.000 1.024 178 L CA 0.024 54.483 54.840 -0.634 0.000 0.826 178 L CB 0.890 42.243 42.059 -1.176 0.000 1.211 178 L HN 0.621 nan 8.230 nan 0.000 0.422 179 T N 6.738 121.152 114.554 -0.233 0.000 2.756 179 T HA 0.646 4.996 4.350 -0.001 0.000 0.290 179 T C -0.095 174.539 174.700 -0.111 0.000 0.985 179 T CA -0.256 61.750 62.100 -0.158 0.000 0.955 179 T CB 0.497 69.298 68.868 -0.111 0.000 0.930 179 T HN 0.450 nan 8.240 nan 0.000 0.451 180 L N 1.881 123.047 121.223 -0.095 0.000 2.230 180 L HA 0.733 5.072 4.340 -0.001 0.000 0.255 180 L C 0.821 177.686 176.870 -0.008 0.000 1.039 180 L CA -1.372 53.455 54.840 -0.021 0.000 0.846 180 L CB 1.709 43.798 42.059 0.051 0.000 1.419 180 L HN 0.567 nan 8.230 nan 0.000 0.435 181 T N -3.452 111.125 114.554 0.038 0.000 2.918 181 T HA 0.207 4.557 4.350 -0.001 0.000 0.283 181 T C 0.749 175.504 174.700 0.091 0.000 1.001 181 T CA -0.662 61.464 62.100 0.042 0.000 1.041 181 T CB 1.546 70.438 68.868 0.040 0.000 1.028 181 T HN 0.705 nan 8.240 nan 0.000 0.511 182 K N 0.638 121.086 120.400 0.081 0.000 2.173 182 K HA -0.225 4.094 4.320 -0.001 0.000 0.207 182 K C 1.077 177.771 176.600 0.157 0.000 1.046 182 K CA 2.112 58.480 56.287 0.135 0.000 0.929 182 K CB -0.250 32.303 32.500 0.090 0.000 0.720 182 K HN 0.644 nan 8.250 nan 0.000 0.453 183 D N 0.628 121.092 120.400 0.107 0.000 2.091 183 D HA -0.118 4.522 4.640 -0.001 0.000 0.199 183 D C 1.666 178.032 176.300 0.110 0.000 0.980 183 D CA 1.129 55.179 54.000 0.084 0.000 0.831 183 D CB -0.233 40.599 40.800 0.053 0.000 0.987 183 D HN 0.356 nan 8.370 nan 0.000 0.460 184 E N -0.527 119.758 120.200 0.142 0.000 2.171 184 E HA -0.225 4.125 4.350 -0.001 0.000 0.197 184 E C 1.796 178.602 176.600 0.343 0.000 0.997 184 E CA 0.807 57.329 56.400 0.204 0.000 0.810 184 E CB -0.105 29.705 29.700 0.184 0.000 0.738 184 E HN 0.346 nan 8.360 nan 0.000 0.467 185 Y N 1.353 121.761 120.300 0.180 0.000 2.269 185 Y HA -0.010 4.539 4.550 -0.001 0.000 0.294 185 Y C 1.557 177.613 175.900 0.261 0.000 1.120 185 Y CA 1.107 59.353 58.100 0.244 0.000 1.159 185 Y CB 0.255 38.771 38.460 0.093 0.000 1.024 185 Y HN -0.104 nan 8.280 nan 0.000 0.532 186 E N -0.043 120.180 120.200 0.038 0.000 2.516 186 E HA -0.111 4.238 4.350 -0.001 0.000 0.199 186 E C 1.962 178.517 176.600 -0.076 0.000 1.069 186 E CA 0.087 56.441 56.400 -0.078 0.000 0.876 186 E CB 0.013 29.712 29.700 -0.001 0.000 0.843 186 E HN 0.390 nan 8.360 nan 0.000 0.530 187 R N 0.157 120.614 120.500 -0.071 0.000 2.119 187 R HA -0.024 4.315 4.340 -0.001 0.000 0.222 187 R C 0.873 176.907 176.300 -0.444 0.000 1.088 187 R CA 0.784 56.725 56.100 -0.266 0.000 0.984 187 R CB 0.322 30.411 30.300 -0.352 0.000 0.884 187 R HN 0.173 nan 8.270 nan 0.000 0.447 188 H N -2.335 116.714 119.070 -0.035 0.000 2.858 188 H HA 0.210 4.766 4.556 -0.001 0.000 0.318 188 H C 0.111 175.353 175.328 -0.144 0.000 1.419 188 H CA -0.754 55.221 56.048 -0.122 0.000 1.373 188 H CB 1.275 30.903 29.762 -0.224 0.000 1.915 188 H HN 0.022 nan 8.280 nan 0.000 0.704 189 N N -0.356 118.290 118.700 -0.090 0.000 2.441 189 N HA -0.086 4.653 4.740 -0.001 0.000 0.257 189 N C -0.037 175.387 175.510 -0.144 0.000 1.058 189 N CA 0.236 53.249 53.050 -0.062 0.000 0.853 189 N CB 0.874 39.340 38.487 -0.036 0.000 1.694 189 N HN 0.356 nan 8.380 nan 0.000 0.542 190 S N 0.337 115.857 115.700 -0.300 0.000 2.489 190 S HA 0.418 4.888 4.470 -0.001 0.000 0.277 190 S C -1.434 172.799 174.600 -0.611 0.000 1.230 190 S CA -0.356 57.652 58.200 -0.320 0.000 1.053 190 S CB -0.061 63.017 63.200 -0.204 0.000 0.955 190 S HN 0.206 nan 8.310 nan 0.000 0.488 191 Y N 2.725 122.769 120.300 -0.427 0.000 2.338 191 Y HA 0.420 4.970 4.550 -0.001 0.000 0.333 191 Y C 0.413 176.100 175.900 -0.354 0.000 0.968 191 Y CA -0.661 57.178 58.100 -0.434 0.000 1.123 191 Y CB 2.368 40.364 38.460 -0.774 0.000 1.165 191 Y HN 0.541 nan 8.280 nan 0.000 0.452 192 T N 2.851 117.397 114.554 -0.014 0.000 2.893 192 T HA 0.575 4.925 4.350 -0.001 0.000 0.293 192 T C -1.072 173.439 174.700 -0.315 0.000 1.027 192 T CA -0.722 61.302 62.100 -0.127 0.000 0.988 192 T CB 0.837 69.636 68.868 -0.115 0.000 1.043 192 T HN 0.736 nan 8.240 nan 0.000 0.461 193 c N 1.493 119.797 118.600 -0.495 0.000 2.482 193 c HA 0.833 5.403 4.570 -0.001 0.000 0.317 193 c C -0.751 173.088 174.090 -0.418 0.000 1.197 193 c CA -0.948 54.916 56.329 -0.774 0.000 1.432 193 c CB 0.638 42.371 42.510 -1.295 0.000 2.062 193 c HN 0.940 nan 8.230 nan 0.000 0.471 194 E N 1.824 121.820 120.200 -0.340 0.000 2.191 194 E HA 0.597 4.947 4.350 -0.001 0.000 0.263 194 E C -0.536 175.954 176.600 -0.183 0.000 0.881 194 E CA -0.386 55.890 56.400 -0.207 0.000 0.757 194 E CB 2.093 31.708 29.700 -0.141 0.000 1.147 194 E HN 0.969 nan 8.360 nan 0.000 0.414 195 A N 2.992 125.714 122.820 -0.163 0.000 2.252 195 A HA 0.414 4.733 4.320 -0.001 0.000 0.309 195 A C -0.144 177.381 177.584 -0.098 0.000 1.285 195 A CA -0.456 51.489 52.037 -0.154 0.000 0.900 195 A CB 0.439 19.322 19.000 -0.196 0.000 1.157 195 A HN 0.493 nan 8.150 nan 0.000 0.536 196 T N 3.524 118.036 114.554 -0.069 0.000 2.767 196 T HA 0.505 4.854 4.350 -0.001 0.000 0.284 196 T C -0.431 174.286 174.700 0.028 0.000 0.973 196 T CA 0.007 62.092 62.100 -0.025 0.000 0.996 196 T CB 0.300 69.153 68.868 -0.025 0.000 0.927 196 T HN 0.730 nan 8.240 nan 0.000 0.456 197 H N 1.766 120.782 119.070 -0.090 0.000 3.012 197 H HA 0.237 4.793 4.556 -0.001 0.000 0.367 197 H C 0.828 176.130 175.328 -0.044 0.000 1.211 197 H CA -0.752 55.245 56.048 -0.085 0.000 1.139 197 H CB 1.884 31.575 29.762 -0.119 0.000 1.838 197 H HN 0.659 nan 8.280 nan 0.000 0.550 198 K N 0.719 120.806 120.400 -0.522 0.000 2.281 198 K HA -0.125 4.195 4.320 -0.001 0.000 0.203 198 K C 1.002 177.533 176.600 -0.115 0.000 1.046 198 K CA 2.158 58.274 56.287 -0.285 0.000 0.938 198 K CB -0.200 32.105 32.500 -0.324 0.000 0.737 198 K HN 0.527 nan 8.250 nan 0.000 0.458 199 T N -1.663 112.885 114.554 -0.011 0.000 2.849 199 T HA -0.086 4.264 4.350 -0.001 0.000 0.270 199 T C 1.106 175.838 174.700 0.054 0.000 1.066 199 T CA 0.916 63.076 62.100 0.100 0.000 1.130 199 T CB -0.074 68.933 68.868 0.232 0.000 0.864 199 T HN 0.248 nan 8.240 nan 0.000 0.481 200 S N -1.021 114.699 115.700 0.034 0.000 2.579 200 S HA 0.462 4.932 4.470 -0.001 0.000 0.272 200 S C 0.801 175.400 174.600 -0.002 0.000 1.141 200 S CA -0.357 57.852 58.200 0.015 0.000 0.843 200 S CB 1.623 64.835 63.200 0.019 0.000 1.122 200 S HN 0.217 nan 8.310 nan 0.000 0.468 201 T N 1.566 116.116 114.554 -0.006 0.000 2.809 201 T HA 0.080 4.429 4.350 -0.001 0.000 0.260 201 T C 0.926 175.617 174.700 -0.014 0.000 1.039 201 T CA 0.954 63.046 62.100 -0.013 0.000 1.141 201 T CB -0.511 68.350 68.868 -0.011 0.000 0.869 201 T HN 0.792 nan 8.240 nan 0.000 0.437 202 S N 3.282 118.974 115.700 -0.013 0.000 2.489 202 S HA 0.446 4.915 4.470 -0.001 0.000 0.277 202 S C -2.589 171.998 174.600 -0.021 0.000 1.230 202 S CA -1.586 56.604 58.200 -0.017 0.000 1.053 202 S CB 0.650 63.840 63.200 -0.016 0.000 0.955 202 S HN 0.154 nan 8.310 nan 0.000 0.488 203 P HA 0.212 nan 4.420 nan 0.000 0.270 203 P C -0.442 176.828 177.300 -0.050 0.000 1.223 203 P CA -0.371 62.703 63.100 -0.043 0.000 0.785 203 P CB 0.464 32.131 31.700 -0.055 0.000 0.923 204 I N 0.924 121.456 120.570 -0.063 0.000 2.428 204 I HA 0.199 4.368 4.170 -0.001 0.000 0.289 204 I C 0.246 176.309 176.117 -0.089 0.000 1.019 204 I CA -0.766 60.494 61.300 -0.067 0.000 1.351 204 I CB 1.302 39.260 38.000 -0.069 0.000 1.412 204 I HN -0.000 nan 8.210 nan 0.000 0.513 205 V N 6.764 126.631 119.914 -0.077 0.000 2.555 205 V HA 0.495 4.615 4.120 -0.001 0.000 0.302 205 V C -0.205 175.841 176.094 -0.080 0.000 1.038 205 V CA -0.759 61.487 62.300 -0.090 0.000 0.887 205 V CB 1.843 33.623 31.823 -0.073 0.000 0.991 205 V HN 0.578 nan 8.190 nan 0.000 0.434 206 K N 2.741 123.082 120.400 -0.099 0.000 2.507 206 K HA 0.738 5.057 4.320 -0.001 0.000 0.251 206 K C -1.073 175.502 176.600 -0.042 0.000 0.943 206 K CA -0.397 55.854 56.287 -0.060 0.000 0.794 206 K CB 2.280 34.742 32.500 -0.064 0.000 1.188 206 K HN 0.700 nan 8.250 nan 0.000 0.428 207 S N 1.501 117.211 115.700 0.016 0.000 2.661 207 S HA 0.836 5.306 4.470 -0.001 0.000 0.285 207 S C -1.131 173.572 174.600 0.172 0.000 1.138 207 S CA -0.861 57.350 58.200 0.020 0.000 0.855 207 S CB 1.296 64.471 63.200 -0.041 0.000 1.136 207 S HN 0.523 nan 8.310 nan 0.000 0.484 208 F N -0.916 119.100 119.950 0.110 0.000 2.693 208 F HA 0.652 5.179 4.527 -0.001 0.000 0.309 208 F C -1.622 174.279 175.800 0.168 0.000 1.129 208 F CA -0.925 57.147 58.000 0.120 0.000 0.948 208 F CB 1.077 40.151 39.000 0.124 0.000 1.315 208 F HN 0.353 nan 8.300 nan 0.000 0.447 209 N N 2.599 121.513 118.700 0.357 0.000 2.443 209 N HA 0.313 5.052 4.740 -0.001 0.000 0.269 209 N C -0.520 175.189 175.510 0.332 0.000 0.985 209 N CA -0.658 52.535 53.050 0.237 0.000 0.921 209 N CB 2.466 41.022 38.487 0.115 0.000 1.195 209 N HN 0.781 nan 8.380 nan 0.000 0.492 210 R N 0.000 120.706 120.500 0.343 0.000 2.786 210 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 210 R CA 0.000 56.258 56.100 0.263 0.000 0.921 210 R CB 0.000 30.356 30.300 0.094 0.000 0.687 210 R HN 0.000 nan 8.270 nan 0.000 0.535