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 3ku0_1_B DATA FIRST_RESID 1 DATA SEQUENCE GLDTVSFSTK GATYITYVNF LNELRVKLKP EGNSHGIPLL RKKcDDPGKc DATA SEQUENCE FVLVALSNDN GQLAEIAIDV TSVYVVGYQV RNRSYFFKDA PDAAYEGLFK DATA SEQUENCE NTIKTRLHFG GSYPSLEGEK AYRETTDLGI EPLRIGIKKL DENAIDNYKP DATA SEQUENCE TEIASSLLVV IQMVSEAARF TFIENQIRNN FQQRIRPANN TISLENKWGK DATA SEQUENCE LSFQIRTSGA NGMFSEAVEL ERANGKKYYV TAVDQVKPKI ALLKFVDKDP DATA SEQUENCE K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.922 174.900 0.037 0.000 0.946 1 G CA 0.000 45.117 45.100 0.028 0.000 0.502 2 L N 1.762 123.012 121.223 0.046 0.000 2.357 2 L HA 0.419 4.759 4.340 -0.000 0.000 0.273 2 L C -0.418 176.490 176.870 0.063 0.000 1.080 2 L CA -0.885 53.992 54.840 0.062 0.000 0.803 2 L CB 1.075 43.180 42.059 0.077 0.000 1.174 2 L HN 0.356 nan 8.230 nan 0.000 0.443 3 D N 0.840 121.279 120.400 0.066 0.000 2.339 3 D HA 0.258 4.898 4.640 -0.000 0.000 0.245 3 D C -0.374 175.978 176.300 0.086 0.000 1.115 3 D CA 0.217 54.255 54.000 0.065 0.000 0.917 3 D CB 1.587 42.419 40.800 0.054 0.000 1.192 3 D HN 0.445 nan 8.370 nan 0.000 0.428 4 T N 0.665 115.272 114.554 0.088 0.000 2.879 4 T HA 0.393 4.743 4.350 -0.000 0.000 0.290 4 T C -0.319 174.454 174.700 0.121 0.000 0.993 4 T CA -0.622 61.544 62.100 0.110 0.000 0.975 4 T CB 1.617 70.547 68.868 0.104 0.000 0.981 4 T HN -0.013 nan 8.240 nan 0.000 0.439 5 V N 2.980 122.991 119.914 0.163 0.000 2.495 5 V HA 0.598 4.718 4.120 -0.000 0.000 0.298 5 V C 0.001 176.256 176.094 0.269 0.000 1.031 5 V CA -0.642 61.788 62.300 0.217 0.000 0.871 5 V CB 1.916 33.880 31.823 0.235 0.000 0.988 5 V HN 0.972 nan 8.190 nan 0.000 0.432 6 S N 4.079 119.921 115.700 0.236 0.000 2.621 6 S HA 0.836 5.306 4.470 -0.000 0.000 0.302 6 S C -1.028 173.670 174.600 0.162 0.000 1.093 6 S CA -0.453 57.845 58.200 0.163 0.000 1.017 6 S CB 1.781 65.035 63.200 0.091 0.000 1.077 6 S HN 0.608 nan 8.310 nan 0.000 0.517 7 F N 1.463 121.300 119.950 -0.188 0.000 2.605 7 F HA 0.546 5.072 4.527 -0.000 0.000 0.320 7 F C -0.608 175.081 175.800 -0.184 0.000 1.159 7 F CA -0.431 57.372 58.000 -0.328 0.000 0.999 7 F CB 1.555 39.992 39.000 -0.938 0.000 1.258 7 F HN 0.512 nan 8.300 nan 0.000 0.464 8 S N 2.520 117.686 115.700 -0.889 0.000 2.501 8 S HA 0.456 4.926 4.470 -0.000 0.000 0.301 8 S C 0.727 174.774 174.600 -0.922 0.000 1.096 8 S CA 0.185 57.986 58.200 -0.665 0.000 1.063 8 S CB 1.372 64.365 63.200 -0.345 0.000 1.042 8 S HN 0.869 nan 8.310 nan 0.000 0.494 9 T N 1.206 115.452 114.554 -0.514 0.000 3.067 9 T HA 0.211 4.560 4.350 -0.000 0.000 0.257 9 T C 0.639 175.236 174.700 -0.171 0.000 1.105 9 T CA 0.242 62.158 62.100 -0.306 0.000 1.104 9 T CB -0.264 68.525 68.868 -0.132 0.000 0.925 9 T HN 0.533 nan 8.240 nan 0.000 0.498 10 K N 1.605 121.902 120.400 -0.172 0.000 2.382 10 K HA 0.383 4.703 4.320 -0.000 0.000 0.286 10 K C 1.131 177.686 176.600 -0.076 0.000 1.062 10 K CA 0.703 56.930 56.287 -0.099 0.000 1.000 10 K CB -0.510 31.935 32.500 -0.091 0.000 0.954 10 K HN 0.437 nan 8.250 nan 0.000 0.470 11 G N 2.470 111.254 108.800 -0.026 0.000 2.160 11 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.251 11 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.251 11 G C 0.125 175.047 174.900 0.037 0.000 1.008 11 G CA 0.130 45.234 45.100 0.006 0.000 0.724 11 G HN 0.846 nan 8.290 nan 0.000 0.514 12 A N -0.097 122.766 122.820 0.071 0.000 2.407 12 A HA 0.794 5.114 4.320 -0.000 0.000 0.248 12 A C 0.877 178.669 177.584 0.346 0.000 1.082 12 A CA 1.269 53.422 52.037 0.193 0.000 0.785 12 A CB 0.488 19.675 19.000 0.312 0.000 1.020 12 A HN 1.934 nan 8.150 nan 0.000 0.489 13 T N -1.427 113.222 114.554 0.158 0.000 2.887 13 T HA 0.470 4.820 4.350 -0.000 0.000 0.292 13 T C 0.708 175.065 174.700 -0.572 0.000 1.087 13 T CA 0.137 62.235 62.100 -0.002 0.000 1.009 13 T CB 0.558 69.382 68.868 -0.073 0.000 1.203 13 T HN 0.964 nan 8.240 nan 0.000 0.518 14 Y N 0.399 120.336 120.300 -0.605 0.000 2.315 14 Y HA 0.042 4.591 4.550 -0.001 0.000 0.288 14 Y C 1.754 177.492 175.900 -0.271 0.000 1.154 14 Y CA 0.648 58.352 58.100 -0.659 0.000 1.229 14 Y CB -0.738 37.575 38.460 -0.244 0.000 0.980 14 Y HN 0.360 nan 8.280 nan 0.000 0.540 15 I N 1.480 121.505 120.570 -0.908 0.000 2.333 15 I HA -0.190 3.979 4.170 -0.000 0.000 0.246 15 I C 2.632 178.618 176.117 -0.218 0.000 1.106 15 I CA 1.939 62.897 61.300 -0.569 0.000 1.411 15 I CB -1.464 36.150 38.000 -0.643 0.000 1.082 15 I HN 0.548 nan 8.210 nan 0.000 0.420 16 T N -1.368 113.112 114.554 -0.122 0.000 2.867 16 T HA -0.254 4.095 4.350 -0.000 0.000 0.268 16 T C 1.987 176.839 174.700 0.253 0.000 1.057 16 T CA 1.103 63.260 62.100 0.096 0.000 1.136 16 T CB -0.903 68.064 68.868 0.164 0.000 0.874 16 T HN 0.306 nan 8.240 nan 0.000 0.466 17 Y N 2.071 122.379 120.300 0.013 0.000 2.163 17 Y HA 0.010 4.560 4.550 -0.000 0.000 0.288 17 Y C 2.369 178.247 175.900 -0.037 0.000 1.136 17 Y CA 0.891 58.927 58.100 -0.108 0.000 1.147 17 Y CB -0.645 37.647 38.460 -0.280 0.000 0.987 17 Y HN 0.077 nan 8.280 nan 0.000 0.509 18 V N 1.087 120.885 119.914 -0.193 0.000 2.427 18 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 18 V C 1.859 177.840 176.094 -0.188 0.000 1.051 18 V CA 2.305 64.461 62.300 -0.241 0.000 1.048 18 V CB -0.816 30.957 31.823 -0.084 0.000 0.666 18 V HN 0.489 nan 8.190 nan 0.000 0.456 19 N N -0.445 118.201 118.700 -0.090 0.000 2.244 19 N HA -0.175 4.565 4.740 -0.000 0.000 0.183 19 N C 1.791 177.285 175.510 -0.028 0.000 1.016 19 N CA 1.308 54.330 53.050 -0.047 0.000 0.866 19 N CB -0.214 38.273 38.487 -0.001 0.000 0.980 19 N HN 0.553 nan 8.380 nan 0.000 0.430 20 F N 2.017 121.883 119.950 -0.139 0.000 2.102 20 F HA -0.074 4.454 4.527 0.002 0.000 0.298 20 F C 1.742 177.419 175.800 -0.204 0.000 1.105 20 F CA 1.194 59.115 58.000 -0.131 0.000 1.239 20 F CB -0.546 38.339 39.000 -0.191 0.000 0.991 20 F HN -0.071 nan 8.300 nan 0.000 0.474 21 L N 0.493 121.222 121.223 -0.823 0.000 2.079 21 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 21 L C 2.177 178.751 176.870 -0.493 0.000 1.081 21 L CA 1.396 55.731 54.840 -0.841 0.000 0.752 21 L CB -0.876 40.809 42.059 -0.624 0.000 0.896 21 L HN 0.247 nan 8.230 nan 0.000 0.433 22 N N -0.381 118.127 118.700 -0.321 0.000 2.409 22 N HA -0.163 4.576 4.740 -0.000 0.000 0.179 22 N C 1.715 177.124 175.510 -0.168 0.000 1.032 22 N CA 0.762 53.694 53.050 -0.196 0.000 0.898 22 N CB 0.104 38.515 38.487 -0.126 0.000 0.971 22 N HN 0.438 nan 8.380 nan 0.000 0.441 23 E N 0.501 120.589 120.200 -0.187 0.000 2.072 23 E HA -0.117 4.233 4.350 -0.000 0.000 0.190 23 E C 1.864 178.379 176.600 -0.141 0.000 0.982 23 E CA 0.433 56.766 56.400 -0.112 0.000 0.803 23 E CB 0.096 29.773 29.700 -0.038 0.000 0.755 23 E HN 0.080 nan 8.360 nan 0.000 0.453 24 L N 1.283 122.337 121.223 -0.282 0.000 2.056 24 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 24 L C 2.189 178.962 176.870 -0.161 0.000 1.078 24 L CA 1.630 56.321 54.840 -0.249 0.000 0.749 24 L CB -0.259 41.524 42.059 -0.460 0.000 0.901 24 L HN -0.044 nan 8.230 nan 0.000 0.433 25 R N -1.205 119.188 120.500 -0.179 0.000 2.127 25 R HA -0.126 4.213 4.340 -0.000 0.000 0.238 25 R C 2.126 178.387 176.300 -0.065 0.000 1.134 25 R CA 1.462 57.495 56.100 -0.112 0.000 0.975 25 R CB -0.508 29.724 30.300 -0.113 0.000 0.865 25 R HN 0.320 nan 8.270 nan 0.000 0.447 26 V N 1.101 120.976 119.914 -0.065 0.000 2.283 26 V HA -0.213 3.907 4.120 -0.000 0.000 0.243 26 V C 1.899 177.979 176.094 -0.022 0.000 1.039 26 V CA 1.652 63.930 62.300 -0.036 0.000 1.016 26 V CB -0.282 31.521 31.823 -0.032 0.000 0.650 26 V HN 0.270 nan 8.190 nan 0.000 0.449 27 K N -0.193 120.193 120.400 -0.023 0.000 2.442 27 K HA 0.010 4.330 4.320 -0.000 0.000 0.198 27 K C 1.861 178.462 176.600 0.001 0.000 1.042 27 K CA 0.766 57.051 56.287 -0.003 0.000 0.958 27 K CB -0.167 32.339 32.500 0.010 0.000 0.766 27 K HN 0.394 nan 8.250 nan 0.000 0.474 28 L N 0.840 122.059 121.223 -0.008 0.000 2.376 28 L HA -0.055 4.284 4.340 -0.000 0.000 0.219 28 L C 0.057 176.929 176.870 0.004 0.000 1.133 28 L CA 0.450 55.291 54.840 0.002 0.000 0.816 28 L CB -0.312 41.749 42.059 0.003 0.000 0.933 28 L HN 0.141 nan 8.230 nan 0.000 0.449 29 K N -0.016 120.385 120.400 0.001 0.000 4.007 29 K HA -0.152 4.167 4.320 -0.000 0.000 0.279 29 K C -2.242 174.364 176.600 0.010 0.000 0.919 29 K CA -0.262 56.027 56.287 0.002 0.000 0.800 29 K CB -1.371 31.129 32.500 -0.001 0.000 1.572 29 K HN 0.245 nan 8.250 nan 0.000 0.443 30 P HA 0.005 nan 4.420 nan 0.000 0.272 30 P C -0.632 176.685 177.300 0.029 0.000 1.230 30 P CA 0.242 63.362 63.100 0.034 0.000 0.788 30 P CB 0.673 32.397 31.700 0.040 0.000 0.949 31 E N 0.716 120.941 120.200 0.043 0.000 2.145 31 E HA 0.479 4.828 4.350 -0.000 0.000 0.262 31 E C 0.534 177.162 176.600 0.048 0.000 0.883 31 E CA -0.608 55.813 56.400 0.036 0.000 0.748 31 E CB 0.982 30.699 29.700 0.028 0.000 1.140 31 E HN 0.786 nan 8.360 nan 0.000 0.417 32 G N 3.947 112.765 108.800 0.029 0.000 2.593 32 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.237 32 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.237 32 G C -0.392 174.520 174.900 0.019 0.000 1.312 32 G CA 0.006 45.119 45.100 0.023 0.000 0.896 32 G HN 0.792 nan 8.290 nan 0.000 0.574 33 N N -2.583 116.119 118.700 0.003 0.000 3.116 33 N HA 0.652 5.392 4.740 -0.000 0.000 0.244 33 N C -1.030 174.458 175.510 -0.036 0.000 1.485 33 N CA 0.180 53.227 53.050 -0.005 0.000 0.884 33 N CB 1.651 40.138 38.487 -0.000 0.000 1.415 33 N HN 1.265 nan 8.380 nan 0.000 0.524 34 S N -0.802 114.882 115.700 -0.026 0.000 2.779 34 S HA 0.339 4.809 4.470 -0.000 0.000 0.293 34 S C -0.871 173.775 174.600 0.076 0.000 1.150 34 S CA -0.458 57.718 58.200 -0.040 0.000 1.057 34 S CB -0.426 62.754 63.200 -0.032 0.000 1.021 34 S HN 0.711 nan 8.310 nan 0.000 0.485 35 H N 2.871 121.923 119.070 -0.030 0.000 2.820 35 H HA -0.216 4.339 4.556 -0.000 0.000 0.295 35 H C 1.287 176.617 175.328 0.002 0.000 1.187 35 H CA 1.353 57.396 56.048 -0.008 0.000 1.144 35 H CB -1.431 28.333 29.762 0.004 0.000 1.354 35 H HN 1.465 nan 8.280 nan 0.000 0.395 36 G N -0.282 108.550 108.800 0.053 0.000 2.225 36 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.254 36 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.254 36 G C 0.379 175.308 174.900 0.048 0.000 0.988 36 G CA 0.270 45.397 45.100 0.045 0.000 0.625 36 G HN 0.479 nan 8.290 nan 0.000 0.527 37 I N 3.686 124.293 120.570 0.062 0.000 2.325 37 I HA 0.286 4.456 4.170 -0.000 0.000 0.291 37 I C -1.670 174.469 176.117 0.036 0.000 1.019 37 I CA -2.310 59.022 61.300 0.053 0.000 1.302 37 I CB 1.212 39.252 38.000 0.065 0.000 1.401 37 I HN -0.094 nan 8.210 nan 0.000 0.485 38 P HA -0.048 nan 4.420 nan 0.000 0.262 38 P C -0.775 176.549 177.300 0.040 0.000 1.182 38 P CA -0.143 62.975 63.100 0.030 0.000 0.761 38 P CB 0.863 32.578 31.700 0.025 0.000 0.795 39 L N 5.265 126.511 121.223 0.039 0.000 2.280 39 L HA 0.296 4.636 4.340 -0.000 0.000 0.287 39 L C -0.090 176.838 176.870 0.097 0.000 1.023 39 L CA -0.699 54.172 54.840 0.051 0.000 0.819 39 L CB 0.459 42.535 42.059 0.029 0.000 1.212 39 L HN 0.235 nan 8.230 nan 0.000 0.420 40 L N 4.560 125.853 121.223 0.116 0.000 2.483 40 L HA 0.225 4.564 4.340 -0.000 0.000 0.275 40 L C 0.839 177.787 176.870 0.130 0.000 1.220 40 L CA -0.247 54.665 54.840 0.120 0.000 0.833 40 L CB 0.063 42.214 42.059 0.153 0.000 1.102 40 L HN 0.597 nan 8.230 nan 0.000 0.490 41 R N 1.396 121.933 120.500 0.062 0.000 2.623 41 R HA -0.043 4.297 4.340 -0.000 0.000 0.271 41 R C 1.008 177.279 176.300 -0.050 0.000 1.043 41 R CA 0.060 56.160 56.100 0.000 0.000 1.083 41 R CB 0.568 30.846 30.300 -0.036 0.000 0.974 41 R HN 0.525 nan 8.270 nan 0.000 0.436 42 K N 2.707 122.974 120.400 -0.222 0.000 2.005 42 K HA -0.091 4.228 4.320 -0.000 0.000 0.206 42 K C 0.070 176.536 176.600 -0.224 0.000 1.044 42 K CA 1.308 57.364 56.287 -0.384 0.000 0.942 42 K CB 0.200 32.160 32.500 -0.900 0.000 0.727 42 K HN 0.510 nan 8.250 nan 0.000 0.439 43 K N -0.794 119.484 120.400 -0.204 0.000 2.267 43 K HA 0.445 4.765 4.320 -0.000 0.000 0.246 43 K C -1.386 175.144 176.600 -0.116 0.000 0.954 43 K CA -0.967 55.235 56.287 -0.142 0.000 0.824 43 K CB 2.112 34.531 32.500 -0.135 0.000 1.167 43 K HN 0.106 nan 8.250 nan 0.000 0.431 44 c N 2.926 121.462 118.600 -0.106 0.000 2.854 44 c HA 0.129 4.698 4.570 -0.000 0.000 0.389 44 c C -0.800 173.222 174.090 -0.114 0.000 0.915 44 c CA -0.534 55.729 56.329 -0.110 0.000 1.236 44 c CB -0.535 41.893 42.510 -0.135 0.000 1.505 44 c HN 0.995 nan 8.230 nan 0.000 0.542 45 D N 1.102 121.459 120.400 -0.071 0.000 2.349 45 D HA 0.083 4.723 4.640 -0.000 0.000 0.214 45 D C 0.110 176.407 176.300 -0.005 0.000 1.063 45 D CA 0.374 54.352 54.000 -0.038 0.000 0.847 45 D CB 0.489 41.276 40.800 -0.022 0.000 0.933 45 D HN 0.701 nan 8.370 nan 0.000 0.513 46 D N 1.112 121.500 120.400 -0.019 0.000 2.365 46 D HA 0.116 4.756 4.640 -0.000 0.000 0.237 46 D C -1.704 174.636 176.300 0.066 0.000 1.190 46 D CA -2.063 51.948 54.000 0.017 0.000 0.867 46 D CB 1.791 42.591 40.800 -0.000 0.000 1.050 46 D HN -0.184 nan 8.370 nan 0.000 0.491 47 P HA -0.023 nan 4.420 nan 0.000 0.223 47 P C 1.310 178.743 177.300 0.222 0.000 1.144 47 P CA 0.609 63.918 63.100 0.348 0.000 0.783 47 P CB 0.285 32.111 31.700 0.211 0.000 0.771 48 G N 0.478 109.340 108.800 0.103 0.000 2.509 48 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.218 48 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.218 48 G C 0.868 175.806 174.900 0.062 0.000 1.124 48 G CA 0.656 45.792 45.100 0.062 0.000 0.776 48 G HN 0.450 nan 8.290 nan 0.000 0.547 49 K N -1.679 118.758 120.400 0.061 0.000 2.887 49 K HA 0.215 4.535 4.320 -0.000 0.000 0.165 49 K C -0.123 176.466 176.600 -0.019 0.000 1.121 49 K CA -0.334 55.973 56.287 0.033 0.000 1.128 49 K CB -0.525 31.982 32.500 0.012 0.000 0.763 49 K HN 0.062 nan 8.250 nan 0.000 0.422 50 c N 0.982 119.539 118.600 -0.072 0.000 2.881 50 c HA 0.504 5.074 4.570 -0.000 0.000 0.290 50 c C -0.628 173.071 174.090 -0.651 0.000 1.362 50 c CA -0.426 55.707 56.329 -0.326 0.000 1.757 50 c CB -1.552 40.709 42.510 -0.413 0.000 2.265 50 c HN 0.431 nan 8.230 nan 0.000 0.600 51 F N -0.715 119.246 119.950 0.019 0.000 2.599 51 F HA 0.622 5.149 4.527 0.001 0.000 0.311 51 F C -0.288 175.528 175.800 0.027 0.000 1.076 51 F CA -0.884 57.133 58.000 0.028 0.000 0.937 51 F CB 1.204 40.206 39.000 0.003 0.000 1.282 51 F HN -0.340 nan 8.300 nan 0.000 0.460 52 V N 3.481 123.534 119.914 0.233 0.000 2.495 52 V HA 0.463 4.583 4.120 -0.000 0.000 0.298 52 V C -0.460 175.744 176.094 0.183 0.000 1.031 52 V CA -0.829 61.566 62.300 0.159 0.000 0.871 52 V CB 1.990 33.879 31.823 0.109 0.000 0.988 52 V HN 0.511 nan 8.190 nan 0.000 0.432 53 L N 4.832 126.154 121.223 0.165 0.000 2.275 53 L HA 0.584 4.924 4.340 -0.000 0.000 0.288 53 L C -0.596 176.390 176.870 0.192 0.000 1.046 53 L CA -0.677 54.278 54.840 0.191 0.000 0.805 53 L CB 1.697 43.872 42.059 0.193 0.000 1.193 53 L HN 0.341 nan 8.230 nan 0.000 0.426 54 V N 2.989 123.028 119.914 0.209 0.000 2.357 54 V HA 0.431 4.551 4.120 -0.000 0.000 0.284 54 V C 0.409 176.608 176.094 0.174 0.000 1.018 54 V CA -0.554 61.884 62.300 0.231 0.000 0.841 54 V CB 1.508 33.501 31.823 0.284 0.000 0.991 54 V HN 0.847 nan 8.190 nan 0.000 0.437 55 A N 7.202 130.110 122.820 0.147 0.000 2.391 55 A HA 0.695 5.015 4.320 -0.000 0.000 0.316 55 A C -0.361 177.253 177.584 0.050 0.000 1.381 55 A CA -0.291 51.798 52.037 0.087 0.000 0.998 55 A CB -0.146 18.898 19.000 0.074 0.000 1.147 55 A HN 0.821 nan 8.150 nan 0.000 0.545 56 L N 3.311 124.554 121.223 0.033 0.000 2.264 56 L HA 0.464 4.804 4.340 -0.000 0.000 0.289 56 L C 0.338 177.192 176.870 -0.026 0.000 1.044 56 L CA -0.248 54.600 54.840 0.013 0.000 0.807 56 L CB 1.422 43.497 42.059 0.028 0.000 1.192 56 L HN 0.754 nan 8.230 nan 0.000 0.425 57 S N 1.042 116.701 115.700 -0.069 0.000 2.521 57 S HA 0.611 5.081 4.470 -0.000 0.000 0.295 57 S C -0.604 173.930 174.600 -0.111 0.000 1.098 57 S CA -1.060 57.091 58.200 -0.081 0.000 0.999 57 S CB 2.104 65.257 63.200 -0.080 0.000 1.034 57 S HN 0.651 nan 8.310 nan 0.000 0.483 58 N N 1.036 119.685 118.700 -0.084 0.000 2.593 58 N HA 0.352 5.092 4.740 -0.000 0.000 0.304 58 N C -0.066 175.393 175.510 -0.083 0.000 1.296 58 N CA -0.609 52.389 53.050 -0.087 0.000 0.950 58 N CB -0.538 37.910 38.487 -0.064 0.000 1.127 58 N HN 0.460 nan 8.380 nan 0.000 0.587 59 D N -1.313 119.044 120.400 -0.072 0.000 2.218 59 D HA -0.067 4.572 4.640 -0.000 0.000 0.204 59 D C 0.264 176.535 176.300 -0.048 0.000 0.976 59 D CA 1.074 55.038 54.000 -0.061 0.000 0.853 59 D CB -0.197 40.572 40.800 -0.051 0.000 0.939 59 D HN 0.441 nan 8.370 nan 0.000 0.481 60 N N -0.525 118.148 118.700 -0.044 0.000 2.276 60 N HA 0.146 4.886 4.740 -0.000 0.000 0.212 60 N C 1.112 176.602 175.510 -0.034 0.000 1.127 60 N CA 0.632 53.661 53.050 -0.035 0.000 0.834 60 N CB 1.192 39.660 38.487 -0.030 0.000 1.014 60 N HN 0.207 nan 8.380 nan 0.000 0.491 61 G N 0.797 109.572 108.800 -0.041 0.000 2.179 61 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.260 61 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.260 61 G C 0.055 174.934 174.900 -0.035 0.000 0.977 61 G CA -0.123 44.954 45.100 -0.038 0.000 0.641 61 G HN 0.418 nan 8.290 nan 0.000 0.533 62 Q N -0.382 119.396 119.800 -0.036 0.000 2.337 62 Q HA 0.554 4.894 4.340 -0.000 0.000 0.270 62 Q C -0.117 175.861 176.000 -0.037 0.000 1.002 62 Q CA 0.030 55.813 55.803 -0.033 0.000 0.888 62 Q CB 1.482 30.200 28.738 -0.034 0.000 1.222 62 Q HN 0.466 nan 8.270 nan 0.000 0.400 63 L N 1.600 122.805 121.223 -0.031 0.000 2.381 63 L HA 0.793 5.133 4.340 -0.000 0.000 0.268 63 L C -1.697 175.156 176.870 -0.028 0.000 0.997 63 L CA -0.422 54.400 54.840 -0.030 0.000 0.818 63 L CB 2.131 44.175 42.059 -0.024 0.000 1.310 63 L HN 0.632 nan 8.230 nan 0.000 0.416 64 A N 3.669 126.473 122.820 -0.027 0.000 2.375 64 A HA 0.580 4.900 4.320 -0.000 0.000 0.295 64 A C -1.035 176.547 177.584 -0.003 0.000 1.066 64 A CA -0.492 51.532 52.037 -0.021 0.000 0.722 64 A CB 0.889 19.842 19.000 -0.078 0.000 1.206 64 A HN 0.722 nan 8.150 nan 0.000 0.435 65 E N 2.992 123.184 120.200 -0.012 0.000 2.109 65 E HA 0.427 4.777 4.350 -0.000 0.000 0.278 65 E C -0.699 175.965 176.600 0.107 0.000 0.954 65 E CA -0.528 55.896 56.400 0.039 0.000 0.779 65 E CB 0.634 30.345 29.700 0.018 0.000 1.093 65 E HN 0.562 nan 8.360 nan 0.000 0.401 66 I N 2.955 123.624 120.570 0.165 0.000 2.353 66 I HA 0.298 4.468 4.170 -0.000 0.000 0.293 66 I C 0.294 176.568 176.117 0.262 0.000 0.992 66 I CA -0.672 60.748 61.300 0.199 0.000 1.268 66 I CB 0.991 39.071 38.000 0.133 0.000 1.387 66 I HN 0.465 nan 8.210 nan 0.000 0.478 67 A N 8.081 131.065 122.820 0.273 0.000 2.269 67 A HA 0.654 4.974 4.320 -0.000 0.000 0.302 67 A C -0.306 177.426 177.584 0.247 0.000 1.266 67 A CA -0.418 51.737 52.037 0.197 0.000 0.894 67 A CB 0.206 19.190 19.000 -0.027 0.000 1.147 67 A HN 0.527 nan 8.150 nan 0.000 0.537 68 I N 2.843 123.593 120.570 0.299 0.000 2.378 68 I HA 0.203 4.373 4.170 -0.000 0.000 0.291 68 I C -0.049 176.287 176.117 0.366 0.000 0.992 68 I CA -0.499 60.977 61.300 0.295 0.000 1.154 68 I CB 1.546 39.657 38.000 0.185 0.000 1.315 68 I HN 0.659 nan 8.210 nan 0.000 0.448 69 D N 5.391 126.013 120.400 0.369 0.000 2.425 69 D HA 0.017 4.657 4.640 -0.000 0.000 0.247 69 D C 1.189 177.509 176.300 0.033 0.000 1.147 69 D CA -0.043 54.028 54.000 0.118 0.000 0.879 69 D CB 1.985 42.912 40.800 0.211 0.000 1.179 69 D HN 0.433 nan 8.370 nan 0.000 0.456 70 V N 1.827 121.679 119.914 -0.104 0.000 3.380 70 V HA -0.076 4.044 4.120 -0.000 0.000 0.268 70 V C 1.774 177.872 176.094 0.006 0.000 1.168 70 V CA 1.689 63.968 62.300 -0.034 0.000 1.156 70 V CB -0.902 30.881 31.823 -0.068 0.000 0.785 70 V HN 0.686 nan 8.190 nan 0.000 0.487 71 T N -1.986 112.568 114.554 0.001 0.000 3.037 71 T HA 0.115 4.465 4.350 -0.000 0.000 0.251 71 T C 1.472 176.262 174.700 0.150 0.000 1.079 71 T CA 0.987 63.114 62.100 0.045 0.000 1.067 71 T CB 0.011 68.872 68.868 -0.012 0.000 0.948 71 T HN 0.810 nan 8.240 nan 0.000 0.496 72 S N -0.225 115.600 115.700 0.208 0.000 2.817 72 S HA 0.314 4.784 4.470 -0.000 0.000 0.262 72 S C 0.710 175.518 174.600 0.346 0.000 1.051 72 S CA 0.330 58.760 58.200 0.383 0.000 1.185 72 S CB 0.286 63.670 63.200 0.306 0.000 1.152 72 S HN 0.647 nan 8.310 nan 0.000 0.653 73 V N 0.124 120.169 119.914 0.218 0.000 4.349 73 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 73 V C 0.138 176.337 176.094 0.176 0.000 0.442 73 V CA 1.392 63.767 62.300 0.126 0.000 0.865 73 V CB -2.993 28.817 31.823 -0.021 0.000 0.887 73 V HN 0.771 nan 8.190 nan 0.000 1.302 74 Y N 0.259 120.633 120.300 0.124 0.000 2.377 74 Y HA 0.488 5.039 4.550 0.001 0.000 0.330 74 Y C 0.482 176.504 175.900 0.203 0.000 1.108 74 Y CA -0.220 57.964 58.100 0.141 0.000 1.308 74 Y CB 1.305 39.857 38.460 0.154 0.000 1.216 74 Y HN 0.081 nan 8.280 nan 0.000 0.518 75 V N 8.411 128.226 119.914 -0.164 0.000 2.439 75 V HA 0.009 4.129 4.120 -0.000 0.000 0.271 75 V C 0.801 176.950 176.094 0.092 0.000 1.040 75 V CA 0.499 62.806 62.300 0.012 0.000 1.002 75 V CB 0.455 32.299 31.823 0.035 0.000 1.000 75 V HN 0.863 nan 8.190 nan 0.000 0.477 76 V N 2.462 122.537 119.914 0.269 0.000 3.307 76 V HA 0.726 4.845 4.120 -0.000 0.000 0.253 76 V C 0.786 176.975 176.094 0.157 0.000 1.149 76 V CA 1.046 63.585 62.300 0.397 0.000 1.112 76 V CB -0.032 32.065 31.823 0.456 0.000 0.777 76 V HN 0.967 nan 8.190 nan 0.000 0.464 77 G N -0.357 108.407 108.800 -0.060 0.000 2.342 77 G HA2 0.561 4.521 3.960 -0.000 0.000 0.297 77 G HA3 0.561 4.521 3.960 -0.000 0.000 0.297 77 G C -1.713 173.117 174.900 -0.118 0.000 1.313 77 G CA -0.161 44.710 45.100 -0.381 0.000 0.830 77 G HN 1.022 nan 8.290 nan 0.000 0.506 78 Y N -2.159 117.895 120.300 -0.410 0.000 2.656 78 Y HA 0.836 5.384 4.550 -0.003 0.000 0.334 78 Y C -0.958 174.518 175.900 -0.707 0.000 1.179 78 Y CA -1.314 56.564 58.100 -0.369 0.000 1.050 78 Y CB 1.553 39.850 38.460 -0.271 0.000 1.308 78 Y HN 0.710 nan 8.280 nan 0.000 0.456 79 Q N 1.911 121.199 119.800 -0.854 0.000 2.353 79 Q HA 0.769 5.109 4.340 -0.000 0.000 0.268 79 Q C -1.824 174.011 176.000 -0.275 0.000 1.045 79 Q CA -1.213 54.084 55.803 -0.843 0.000 0.811 79 Q CB 2.612 30.580 28.738 -1.283 0.000 1.305 79 Q HN 0.938 nan 8.270 nan 0.000 0.447 80 V N 1.248 121.074 119.914 -0.146 0.000 2.569 80 V HA 0.620 4.739 4.120 -0.000 0.000 0.301 80 V C -0.105 175.969 176.094 -0.033 0.000 1.044 80 V CA -0.732 61.556 62.300 -0.019 0.000 0.874 80 V CB 1.449 33.329 31.823 0.095 0.000 1.002 80 V HN 1.082 nan 8.190 nan 0.000 0.424 81 R N 2.998 123.476 120.500 -0.038 0.000 3.982 81 R HA -0.290 4.049 4.340 -0.000 0.000 0.360 81 R C 0.911 177.180 176.300 -0.053 0.000 0.241 81 R CA 2.062 58.144 56.100 -0.030 0.000 1.177 81 R CB -0.914 29.384 30.300 -0.003 0.000 1.024 81 R HN 1.162 nan 8.270 nan 0.000 0.550 82 N N 1.500 120.174 118.700 -0.042 0.000 2.295 82 N HA 0.188 4.928 4.740 -0.000 0.000 0.221 82 N C -0.330 175.127 175.510 -0.088 0.000 1.129 82 N CA -0.297 52.720 53.050 -0.055 0.000 0.836 82 N CB 0.445 38.913 38.487 -0.033 0.000 1.040 82 N HN 0.180 nan 8.380 nan 0.000 0.494 83 R N 0.045 120.473 120.500 -0.119 0.000 2.854 83 R HA 0.512 4.852 4.340 -0.000 0.000 0.271 83 R C -1.072 175.015 176.300 -0.354 0.000 0.994 83 R CA -0.857 55.114 56.100 -0.213 0.000 0.945 83 R CB 1.989 32.199 30.300 -0.150 0.000 1.194 83 R HN 0.280 nan 8.270 nan 0.000 0.476 84 S N 0.347 115.719 115.700 -0.546 0.000 2.549 84 S HA 0.639 5.108 4.470 -0.000 0.000 0.280 84 S C -1.467 172.589 174.600 -0.907 0.000 1.109 84 S CA -0.882 56.922 58.200 -0.660 0.000 0.905 84 S CB 1.223 64.198 63.200 -0.375 0.000 1.081 84 S HN 0.474 nan 8.310 nan 0.000 0.477 85 Y N 0.383 120.116 120.300 -0.946 0.000 2.406 85 Y HA 0.699 5.249 4.550 -0.000 0.000 0.340 85 Y C -0.950 174.454 175.900 -0.828 0.000 0.975 85 Y CA -1.137 56.515 58.100 -0.747 0.000 1.056 85 Y CB 1.495 39.408 38.460 -0.911 0.000 1.210 85 Y HN 0.724 nan 8.280 nan 0.000 0.448 86 F N 2.026 121.891 119.950 -0.142 0.000 2.532 86 F HA 0.521 5.048 4.527 0.001 0.000 0.321 86 F C -0.281 175.435 175.800 -0.140 0.000 1.089 86 F CA -1.154 56.793 58.000 -0.088 0.000 0.926 86 F CB 1.227 40.322 39.000 0.159 0.000 1.168 86 F HN 0.332 nan 8.300 nan 0.000 0.459 87 F N 1.795 121.810 119.950 0.109 0.000 2.496 87 F HA 0.061 4.588 4.527 0.000 0.000 0.344 87 F C 1.732 177.532 175.800 0.001 0.000 1.155 87 F CA -0.252 57.725 58.000 -0.039 0.000 1.302 87 F CB 0.746 39.770 39.000 0.040 0.000 1.159 87 F HN 0.502 nan 8.300 nan 0.000 0.595 88 K N 1.744 122.240 120.400 0.159 0.000 2.113 88 K HA -0.225 4.095 4.320 -0.000 0.000 0.208 88 K C 1.302 177.958 176.600 0.092 0.000 1.047 88 K CA 2.092 58.426 56.287 0.079 0.000 0.928 88 K CB -0.343 32.200 32.500 0.072 0.000 0.716 88 K HN 0.664 nan 8.250 nan 0.000 0.446 89 D N -0.634 119.855 120.400 0.149 0.000 2.340 89 D HA 0.042 4.681 4.640 -0.000 0.000 0.220 89 D C -0.050 176.352 176.300 0.168 0.000 1.039 89 D CA 0.127 54.201 54.000 0.124 0.000 0.866 89 D CB -0.425 40.434 40.800 0.099 0.000 0.913 89 D HN 0.178 nan 8.370 nan 0.000 0.523 90 A N 2.573 125.540 122.820 0.246 0.000 2.546 90 A HA 0.288 4.608 4.320 -0.000 0.000 0.243 90 A C -1.911 175.763 177.584 0.149 0.000 1.063 90 A CA -0.903 51.302 52.037 0.280 0.000 0.757 90 A CB -0.224 19.006 19.000 0.383 0.000 0.991 90 A HN 0.114 nan 8.150 nan 0.000 0.503 91 P HA 0.029 nan 4.420 nan 0.000 0.265 91 P C -0.242 177.095 177.300 0.062 0.000 1.193 91 P CA -0.110 63.049 63.100 0.099 0.000 0.765 91 P CB 0.669 32.450 31.700 0.134 0.000 0.823 92 D N 2.755 123.168 120.400 0.021 0.000 2.190 92 D HA -0.178 4.462 4.640 -0.000 0.000 0.200 92 D C 1.963 178.277 176.300 0.024 0.000 0.992 92 D CA 1.931 55.936 54.000 0.008 0.000 0.854 92 D CB -0.539 40.257 40.800 -0.008 0.000 0.936 92 D HN 0.471 nan 8.370 nan 0.000 0.462 93 A N 0.684 123.526 122.820 0.036 0.000 1.969 93 A HA 0.033 4.353 4.320 -0.000 0.000 0.218 93 A C 2.286 179.882 177.584 0.020 0.000 1.169 93 A CA 1.896 53.955 52.037 0.036 0.000 0.635 93 A CB -0.432 18.607 19.000 0.064 0.000 0.810 93 A HN 0.247 nan 8.150 nan 0.000 0.445 94 A N -1.585 121.260 122.820 0.041 0.000 1.898 94 A HA -0.012 4.307 4.320 -0.000 0.000 0.214 94 A C 2.093 179.487 177.584 -0.316 0.000 1.183 94 A CA 1.403 53.386 52.037 -0.091 0.000 0.622 94 A CB -0.812 18.200 19.000 0.020 0.000 0.824 94 A HN 0.646 nan 8.150 nan 0.000 0.444 95 Y N 1.020 121.007 120.300 -0.520 0.000 2.207 95 Y HA -0.208 4.341 4.550 -0.001 0.000 0.287 95 Y C 2.167 177.656 175.900 -0.686 0.000 1.156 95 Y CA 2.196 59.682 58.100 -1.024 0.000 1.182 95 Y CB 0.091 38.156 38.460 -0.658 0.000 0.979 95 Y HN 0.335 nan 8.280 nan 0.000 0.521 96 E N -1.028 118.966 120.200 -0.342 0.000 2.140 96 E HA 0.024 4.373 4.350 -0.000 0.000 0.191 96 E C 2.357 178.817 176.600 -0.234 0.000 0.973 96 E CA 1.011 57.245 56.400 -0.277 0.000 0.829 96 E CB -0.727 28.910 29.700 -0.106 0.000 0.781 96 E HN 0.508 nan 8.360 nan 0.000 0.466 97 G N 0.591 109.276 108.800 -0.191 0.000 2.712 97 G HA2 0.107 4.067 3.960 -0.000 0.000 0.212 97 G HA3 0.107 4.067 3.960 -0.000 0.000 0.212 97 G C 0.760 175.542 174.900 -0.197 0.000 1.142 97 G CA -0.051 44.963 45.100 -0.143 0.000 0.789 97 G HN 0.022 nan 8.290 nan 0.000 0.535 98 L N -0.519 120.526 121.223 -0.296 0.000 2.344 98 L HA 0.484 4.824 4.340 -0.000 0.000 0.272 98 L C 0.040 176.766 176.870 -0.240 0.000 1.035 98 L CA -1.099 53.476 54.840 -0.441 0.000 0.807 98 L CB 1.069 42.711 42.059 -0.694 0.000 1.237 98 L HN 0.262 nan 8.230 nan 0.000 0.442 99 F N 0.669 120.610 119.950 -0.014 0.000 2.829 99 F HA -0.305 4.224 4.527 0.003 0.000 0.237 99 F C 1.350 177.113 175.800 -0.062 0.000 1.017 99 F CA 0.157 58.136 58.000 -0.036 0.000 0.882 99 F CB -1.154 37.815 39.000 -0.051 0.000 0.795 99 F HN 0.597 nan 8.300 nan 0.000 0.848 100 K N 0.110 120.539 120.400 0.049 0.000 2.063 100 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 100 K C 0.799 177.393 176.600 -0.009 0.000 1.048 100 K CA 1.509 57.786 56.287 -0.016 0.000 0.928 100 K CB -0.116 32.364 32.500 -0.033 0.000 0.713 100 K HN 0.298 nan 8.250 nan 0.000 0.442 101 N N 1.756 120.465 118.700 0.014 0.000 3.298 101 N HA 0.038 4.778 4.740 -0.000 0.000 0.292 101 N C -0.909 174.596 175.510 -0.009 0.000 1.271 101 N CA 0.220 53.268 53.050 -0.002 0.000 1.184 101 N CB 0.691 39.179 38.487 0.002 0.000 1.452 101 N HN 0.240 nan 8.380 nan 0.000 0.534 102 T N -3.195 111.343 114.554 -0.027 0.000 2.821 102 T HA 0.506 4.856 4.350 -0.000 0.000 0.306 102 T C -0.247 174.403 174.700 -0.083 0.000 1.313 102 T CA -0.793 61.271 62.100 -0.060 0.000 1.012 102 T CB 0.963 69.782 68.868 -0.082 0.000 1.298 102 T HN 0.031 nan 8.240 nan 0.000 0.502 103 I N 2.200 122.705 120.570 -0.109 0.000 2.329 103 I HA 0.232 4.401 4.170 -0.000 0.000 0.295 103 I C 0.660 176.666 176.117 -0.184 0.000 1.109 103 I CA -0.496 60.736 61.300 -0.113 0.000 1.297 103 I CB 0.373 38.317 38.000 -0.093 0.000 1.433 103 I HN 0.421 nan 8.210 nan 0.000 0.509 104 K N 4.841 125.154 120.400 -0.145 0.000 2.218 104 K HA 0.460 4.780 4.320 -0.000 0.000 0.276 104 K C -0.294 176.267 176.600 -0.065 0.000 1.022 104 K CA -0.258 55.946 56.287 -0.139 0.000 0.946 104 K CB 1.180 33.539 32.500 -0.234 0.000 1.000 104 K HN 0.426 nan 8.250 nan 0.000 0.468 105 T N 2.344 116.857 114.554 -0.069 0.000 2.937 105 T HA 0.205 4.554 4.350 -0.000 0.000 0.297 105 T C -0.874 173.932 174.700 0.178 0.000 0.991 105 T CA -0.673 61.425 62.100 -0.003 0.000 0.990 105 T CB 1.165 69.886 68.868 -0.245 0.000 0.991 105 T HN 0.436 nan 8.240 nan 0.000 0.440 106 R N 4.037 124.648 120.500 0.186 0.000 2.202 106 R HA 0.471 4.810 4.340 -0.000 0.000 0.334 106 R C -0.142 176.191 176.300 0.056 0.000 1.036 106 R CA -0.566 55.588 56.100 0.090 0.000 0.878 106 R CB 0.290 30.478 30.300 -0.187 0.000 1.067 106 R HN 0.585 nan 8.270 nan 0.000 0.457 107 L N 4.053 125.259 121.223 -0.030 0.000 2.483 107 L HA 0.017 4.357 4.340 -0.000 0.000 0.275 107 L C 1.500 178.327 176.870 -0.072 0.000 1.220 107 L CA 0.047 54.793 54.840 -0.156 0.000 0.833 107 L CB 0.522 42.185 42.059 -0.661 0.000 1.102 107 L HN 0.833 nan 8.230 nan 0.000 0.490 108 H N 0.170 119.312 119.070 0.120 0.000 2.547 108 H HA 0.092 4.647 4.556 -0.002 0.000 0.272 108 H C -0.109 175.373 175.328 0.258 0.000 0.989 108 H CA -0.216 55.950 56.048 0.198 0.000 1.214 108 H CB -0.350 29.569 29.762 0.262 0.000 1.389 108 H HN 0.361 nan 8.280 nan 0.000 0.577 109 F N -0.716 119.144 119.950 -0.150 0.000 2.556 109 F HA 0.800 5.326 4.527 -0.002 0.000 0.327 109 F C 0.703 176.572 175.800 0.115 0.000 1.059 109 F CA -1.382 56.610 58.000 -0.014 0.000 0.953 109 F CB 1.087 40.022 39.000 -0.108 0.000 1.227 109 F HN 0.054 nan 8.300 nan 0.000 0.478 110 G N -0.285 108.622 108.800 0.179 0.000 2.543 110 G HA2 0.417 4.377 3.960 -0.000 0.000 0.290 110 G HA3 0.417 4.377 3.960 -0.000 0.000 0.290 110 G C 0.530 175.206 174.900 -0.374 0.000 1.310 110 G CA -0.643 44.463 45.100 0.010 0.000 1.025 110 G HN 1.123 nan 8.290 nan 0.000 0.502 111 G N -0.831 107.463 108.800 -0.843 0.000 3.088 111 G HA2 0.298 4.258 3.960 -0.000 0.000 0.217 111 G HA3 0.298 4.258 3.960 -0.000 0.000 0.217 111 G C 1.021 175.538 174.900 -0.637 0.000 1.159 111 G CA 0.842 44.949 45.100 -1.655 0.000 0.760 111 G HN 0.931 nan 8.290 nan 0.000 0.550 112 S N -0.793 114.755 115.700 -0.253 0.000 2.589 112 S HA 0.205 4.675 4.470 -0.000 0.000 0.265 112 S C 1.036 175.545 174.600 -0.152 0.000 1.342 112 S CA -0.400 57.710 58.200 -0.151 0.000 1.005 112 S CB 0.676 63.861 63.200 -0.025 0.000 0.909 112 S HN 0.150 nan 8.310 nan 0.000 0.555 113 Y N 1.802 122.099 120.300 -0.004 0.000 2.200 113 Y HA 0.073 4.622 4.550 -0.001 0.000 0.290 113 Y C -0.381 175.490 175.900 -0.050 0.000 1.137 113 Y CA 0.889 58.974 58.100 -0.024 0.000 1.163 113 Y CB -2.091 36.373 38.460 0.007 0.000 0.988 113 Y HN 0.588 nan 8.280 nan 0.000 0.518 114 P HA -0.108 nan 4.420 nan 0.000 0.217 114 P C 1.525 178.833 177.300 0.013 0.000 1.150 114 P CA 1.803 64.937 63.100 0.056 0.000 0.832 114 P CB 0.064 31.803 31.700 0.065 0.000 0.787 115 S N -0.016 115.698 115.700 0.023 0.000 2.402 115 S HA -0.034 4.435 4.470 -0.000 0.000 0.229 115 S C 2.008 176.611 174.600 0.005 0.000 1.021 115 S CA 0.905 59.129 58.200 0.040 0.000 0.974 115 S CB -0.916 62.320 63.200 0.060 0.000 0.800 115 S HN 0.142 nan 8.310 nan 0.000 0.484 116 L N 1.131 122.342 121.223 -0.020 0.000 2.156 116 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 116 L C 2.344 179.084 176.870 -0.217 0.000 1.095 116 L CA 1.012 55.809 54.840 -0.072 0.000 0.770 116 L CB -0.484 41.587 42.059 0.020 0.000 0.914 116 L HN 0.322 nan 8.230 nan 0.000 0.439 117 E N 0.157 120.191 120.200 -0.276 0.000 2.204 117 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 117 E C 2.189 178.559 176.600 -0.383 0.000 0.989 117 E CA 0.806 56.830 56.400 -0.626 0.000 0.824 117 E CB -0.199 29.132 29.700 -0.615 0.000 0.756 117 E HN 0.536 nan 8.360 nan 0.000 0.477 118 G N 1.138 109.829 108.800 -0.182 0.000 2.498 118 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.219 118 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.219 118 G C 1.246 176.080 174.900 -0.110 0.000 1.119 118 G CA 0.378 45.429 45.100 -0.081 0.000 0.766 118 G HN 0.055 nan 8.290 nan 0.000 0.552 119 E N 0.175 120.242 120.200 -0.222 0.000 2.496 119 E HA 0.168 4.518 4.350 -0.000 0.000 0.200 119 E C 0.463 176.960 176.600 -0.171 0.000 1.016 119 E CA -0.229 56.020 56.400 -0.252 0.000 0.962 119 E CB 0.136 29.502 29.700 -0.557 0.000 1.071 119 E HN 0.433 nan 8.360 nan 0.000 0.457 120 K N -0.828 119.483 120.400 -0.149 0.000 3.341 120 K HA -0.190 4.130 4.320 -0.000 0.000 0.305 120 K C 0.026 176.598 176.600 -0.047 0.000 1.270 120 K CA 0.812 57.087 56.287 -0.019 0.000 0.897 120 K CB -1.716 30.833 32.500 0.081 0.000 1.264 120 K HN 0.158 nan 8.250 nan 0.000 0.468 121 A N 1.217 123.891 122.820 -0.244 0.000 2.280 121 A HA 0.580 4.900 4.320 -0.000 0.000 0.320 121 A C -0.792 176.645 177.584 -0.246 0.000 1.366 121 A CA -0.406 51.555 52.037 -0.127 0.000 0.938 121 A CB 0.053 19.005 19.000 -0.080 0.000 1.157 121 A HN 0.245 nan 8.150 nan 0.000 0.536 122 Y N 1.079 121.378 120.300 -0.000 0.000 2.377 122 Y HA 0.385 4.934 4.550 -0.001 0.000 0.339 122 Y C 1.470 177.349 175.900 -0.035 0.000 1.011 122 Y CA -0.789 57.303 58.100 -0.014 0.000 1.093 122 Y CB 1.854 40.303 38.460 -0.019 0.000 1.201 122 Y HN 0.754 nan 8.280 nan 0.000 0.455 123 R N 0.794 121.326 120.500 0.055 0.000 2.081 123 R HA -0.178 4.162 4.340 -0.000 0.000 0.235 123 R C 1.221 177.524 176.300 0.005 0.000 1.131 123 R CA 1.838 57.918 56.100 -0.033 0.000 0.960 123 R CB 0.036 30.226 30.300 -0.182 0.000 0.856 123 R HN 0.767 nan 8.270 nan 0.000 0.436 124 E N -0.417 119.802 120.200 0.032 0.000 2.118 124 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 124 E C 1.602 178.207 176.600 0.009 0.000 0.992 124 E CA 1.873 58.278 56.400 0.009 0.000 0.804 124 E CB -0.168 29.530 29.700 -0.004 0.000 0.741 124 E HN 0.449 nan 8.360 nan 0.000 0.458 125 T N -2.972 111.605 114.554 0.038 0.000 3.176 125 T HA 0.223 4.573 4.350 -0.000 0.000 0.263 125 T C 0.257 174.976 174.700 0.033 0.000 1.021 125 T CA -0.469 61.645 62.100 0.024 0.000 0.905 125 T CB 0.193 69.068 68.868 0.013 0.000 1.057 125 T HN -0.189 nan 8.240 nan 0.000 0.558 126 T N 3.107 117.681 114.554 0.032 0.000 2.772 126 T HA 0.378 4.727 4.350 -0.000 0.000 0.288 126 T C -0.715 173.986 174.700 0.003 0.000 0.994 126 T CA -0.659 61.454 62.100 0.022 0.000 0.951 126 T CB 1.157 70.044 68.868 0.032 0.000 0.933 126 T HN 0.206 nan 8.240 nan 0.000 0.447 127 D N 2.686 123.081 120.400 -0.008 0.000 2.399 127 D HA 0.326 4.966 4.640 -0.000 0.000 0.241 127 D C 0.002 176.285 176.300 -0.028 0.000 1.133 127 D CA 0.172 54.158 54.000 -0.022 0.000 0.890 127 D CB 0.721 41.502 40.800 -0.031 0.000 1.201 127 D HN 0.351 nan 8.370 nan 0.000 0.432 128 L N 0.539 121.738 121.223 -0.039 0.000 2.354 128 L HA 0.809 5.149 4.340 -0.000 0.000 0.264 128 L C 0.618 177.434 176.870 -0.091 0.000 1.008 128 L CA -0.711 54.099 54.840 -0.049 0.000 0.819 128 L CB 2.295 44.339 42.059 -0.025 0.000 1.339 128 L HN 0.581 nan 8.230 nan 0.000 0.420 129 G N 0.458 109.173 108.800 -0.141 0.000 2.361 129 G HA2 0.105 4.064 3.960 -0.000 0.000 0.305 129 G HA3 0.105 4.064 3.960 -0.000 0.000 0.305 129 G C -0.360 174.335 174.900 -0.342 0.000 1.367 129 G CA -0.406 44.545 45.100 -0.248 0.000 0.951 129 G HN 0.450 nan 8.290 nan 0.000 0.615 130 I N 0.099 120.298 120.570 -0.617 0.000 2.286 130 I HA 0.021 4.191 4.170 -0.000 0.000 0.248 130 I C 2.305 178.257 176.117 -0.275 0.000 1.115 130 I CA 2.535 63.487 61.300 -0.579 0.000 1.392 130 I CB -0.145 37.261 38.000 -0.990 0.000 1.065 130 I HN 0.687 nan 8.210 nan 0.000 0.418 131 E N 1.008 121.067 120.200 -0.235 0.000 2.047 131 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 131 E C -0.662 175.874 176.600 -0.106 0.000 0.987 131 E CA 1.596 57.911 56.400 -0.141 0.000 0.799 131 E CB -1.225 28.404 29.700 -0.119 0.000 0.752 131 E HN 0.364 nan 8.360 nan 0.000 0.449 132 P HA -0.123 nan 4.420 nan 0.000 0.223 132 P C 1.462 178.725 177.300 -0.062 0.000 1.151 132 P CA 0.763 63.819 63.100 -0.073 0.000 0.787 132 P CB 0.084 31.744 31.700 -0.067 0.000 0.788 133 L N 0.143 121.323 121.223 -0.070 0.000 2.072 133 L HA 0.017 4.357 4.340 -0.000 0.000 0.205 133 L C 2.620 179.471 176.870 -0.032 0.000 1.079 133 L CA 1.594 56.415 54.840 -0.032 0.000 0.752 133 L CB -0.939 41.122 42.059 0.004 0.000 0.906 133 L HN -0.259 nan 8.230 nan 0.000 0.436 134 R N -0.442 120.028 120.500 -0.050 0.000 2.081 134 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 134 R C 2.272 178.542 176.300 -0.051 0.000 1.131 134 R CA 2.004 58.073 56.100 -0.052 0.000 0.960 134 R CB -0.507 29.755 30.300 -0.063 0.000 0.856 134 R HN 0.398 nan 8.270 nan 0.000 0.436 135 I N -0.211 120.328 120.570 -0.052 0.000 2.315 135 I HA -0.154 4.016 4.170 -0.000 0.000 0.248 135 I C 2.528 178.615 176.117 -0.050 0.000 1.117 135 I CA 1.344 62.616 61.300 -0.047 0.000 1.404 135 I CB -0.590 37.384 38.000 -0.044 0.000 1.071 135 I HN 0.312 nan 8.210 nan 0.000 0.419 136 G N 1.228 109.997 108.800 -0.053 0.000 2.418 136 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.217 136 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.217 136 G C 1.699 176.546 174.900 -0.088 0.000 1.158 136 G CA 0.581 45.642 45.100 -0.066 0.000 0.771 136 G HN 0.308 nan 8.290 nan 0.000 0.545 137 I N 0.322 120.848 120.570 -0.074 0.000 2.252 137 I HA -0.119 4.051 4.170 -0.000 0.000 0.245 137 I C 2.677 178.751 176.117 -0.072 0.000 1.102 137 I CA 1.290 62.542 61.300 -0.080 0.000 1.385 137 I CB -0.158 37.809 38.000 -0.055 0.000 1.064 137 I HN 0.136 nan 8.210 nan 0.000 0.414 138 K N 1.554 121.920 120.400 -0.058 0.000 2.032 138 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 138 K C 2.098 178.671 176.600 -0.046 0.000 1.048 138 K CA 1.620 57.880 56.287 -0.046 0.000 0.927 138 K CB 0.031 32.508 32.500 -0.039 0.000 0.712 138 K HN 0.211 nan 8.250 nan 0.000 0.441 139 K N 0.442 120.810 120.400 -0.053 0.000 2.148 139 K HA -0.062 4.258 4.320 -0.000 0.000 0.204 139 K C 2.136 178.694 176.600 -0.070 0.000 1.050 139 K CA 0.976 57.233 56.287 -0.050 0.000 0.942 139 K CB -0.026 32.446 32.500 -0.047 0.000 0.724 139 K HN 0.169 nan 8.250 nan 0.000 0.446 140 L N 0.660 121.814 121.223 -0.115 0.000 2.093 140 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 140 L C 2.155 178.987 176.870 -0.065 0.000 1.085 140 L CA 1.329 56.073 54.840 -0.160 0.000 0.755 140 L CB -0.343 41.529 42.059 -0.312 0.000 0.904 140 L HN 0.236 nan 8.230 nan 0.000 0.435 141 D N -0.013 120.359 120.400 -0.047 0.000 2.123 141 D HA -0.196 4.444 4.640 -0.000 0.000 0.200 141 D C 1.992 178.293 176.300 0.001 0.000 0.976 141 D CA 1.014 55.007 54.000 -0.013 0.000 0.831 141 D CB 0.184 40.972 40.800 -0.020 0.000 0.974 141 D HN 0.250 nan 8.370 nan 0.000 0.469 142 E N -0.382 119.814 120.200 -0.007 0.000 2.204 142 E HA -0.069 4.281 4.350 -0.000 0.000 0.194 142 E C 0.924 177.540 176.600 0.026 0.000 0.989 142 E CA 0.449 56.853 56.400 0.008 0.000 0.824 142 E CB 0.007 29.707 29.700 0.001 0.000 0.756 142 E HN 0.339 nan 8.360 nan 0.000 0.477 143 N N 0.393 119.101 118.700 0.015 0.000 2.276 143 N HA 0.091 4.830 4.740 -0.000 0.000 0.212 143 N C -0.434 175.101 175.510 0.041 0.000 1.127 143 N CA 0.014 53.088 53.050 0.040 0.000 0.834 143 N CB 0.947 39.441 38.487 0.011 0.000 1.014 143 N HN -0.032 nan 8.380 nan 0.000 0.491 144 A N 1.611 124.475 122.820 0.074 0.000 3.091 144 A HA 0.349 4.669 4.320 -0.000 0.000 0.264 144 A C 0.556 178.254 177.584 0.191 0.000 1.673 144 A CA -0.283 51.854 52.037 0.166 0.000 1.362 144 A CB -1.004 18.066 19.000 0.116 0.000 1.137 144 A HN 0.395 nan 8.150 nan 0.000 0.617 145 I N -4.382 116.346 120.570 0.263 0.000 3.279 145 I HA 0.465 4.634 4.170 -0.000 0.000 0.315 145 I C -0.193 176.117 176.117 0.322 0.000 1.187 145 I CA -0.999 60.435 61.300 0.222 0.000 0.953 145 I CB 1.098 39.187 38.000 0.148 0.000 1.279 145 I HN 0.017 nan 8.210 nan 0.000 0.465 146 D N 0.788 121.312 120.400 0.206 0.000 2.103 146 D HA -0.130 4.510 4.640 -0.000 0.000 0.199 146 D C 0.640 177.000 176.300 0.101 0.000 0.978 146 D CA 1.799 55.913 54.000 0.189 0.000 0.829 146 D CB 0.072 40.929 40.800 0.095 0.000 0.981 146 D HN 0.638 nan 8.370 nan 0.000 0.464 147 N N 0.522 119.243 118.700 0.034 0.000 3.250 147 N HA 0.010 4.750 4.740 -0.000 0.000 0.307 147 N C -0.654 174.814 175.510 -0.070 0.000 1.355 147 N CA -0.431 52.565 53.050 -0.090 0.000 1.192 147 N CB -0.092 38.369 38.487 -0.042 0.000 1.478 147 N HN 0.048 nan 8.380 nan 0.000 0.543 148 Y N -0.417 119.944 120.300 0.101 0.000 2.457 148 Y HA 0.230 4.778 4.550 -0.003 0.000 0.341 148 Y C -0.153 175.793 175.900 0.076 0.000 1.240 148 Y CA -0.736 57.407 58.100 0.071 0.000 1.437 148 Y CB 0.401 38.891 38.460 0.050 0.000 1.328 148 Y HN -0.091 nan 8.280 nan 0.000 0.588 149 K N 4.923 125.460 120.400 0.228 0.000 2.268 149 K HA 0.177 4.497 4.320 -0.000 0.000 0.276 149 K C -2.009 174.746 176.600 0.258 0.000 1.080 149 K CA -1.761 54.624 56.287 0.163 0.000 0.910 149 K CB 1.134 33.687 32.500 0.089 0.000 1.163 149 K HN 0.534 nan 8.250 nan 0.000 0.465 150 P HA -0.210 nan 4.420 nan 0.000 0.220 150 P C 1.163 178.500 177.300 0.061 0.000 1.148 150 P CA 1.333 64.633 63.100 0.332 0.000 0.803 150 P CB 0.082 32.055 31.700 0.456 0.000 0.782 151 T N -2.561 112.012 114.554 0.030 0.000 2.904 151 T HA -0.068 4.282 4.350 -0.000 0.000 0.267 151 T C 1.794 176.490 174.700 -0.008 0.000 1.059 151 T CA 0.907 62.989 62.100 -0.030 0.000 1.137 151 T CB -0.733 68.131 68.868 -0.007 0.000 0.879 151 T HN 0.205 nan 8.240 nan 0.000 0.467 152 E N 0.605 120.820 120.200 0.025 0.000 2.158 152 E HA 0.108 4.457 4.350 -0.000 0.000 0.191 152 E C 2.126 178.726 176.600 -0.000 0.000 0.982 152 E CA 0.657 57.065 56.400 0.012 0.000 0.823 152 E CB -0.149 29.562 29.700 0.019 0.000 0.766 152 E HN 0.546 nan 8.360 nan 0.000 0.468 153 I N 1.114 121.702 120.570 0.030 0.000 2.233 153 I HA -0.214 3.956 4.170 -0.000 0.000 0.243 153 I C 2.595 178.748 176.117 0.060 0.000 1.093 153 I CA 0.791 62.099 61.300 0.013 0.000 1.380 153 I CB -0.305 37.740 38.000 0.076 0.000 1.067 153 I HN 0.054 nan 8.210 nan 0.000 0.413 154 A N -0.020 122.856 122.820 0.093 0.000 1.883 154 A HA -0.279 4.040 4.320 -0.000 0.000 0.217 154 A C 2.503 180.112 177.584 0.043 0.000 1.186 154 A CA 2.459 54.542 52.037 0.077 0.000 0.624 154 A CB -0.940 17.940 19.000 -0.200 0.000 0.822 154 A HN 0.411 nan 8.150 nan 0.000 0.444 155 S N -0.621 115.079 115.700 0.001 0.000 2.356 155 S HA -0.138 4.332 4.470 -0.000 0.000 0.223 155 S C 2.275 176.875 174.600 0.001 0.000 1.032 155 S CA 1.959 60.161 58.200 0.003 0.000 1.005 155 S CB -0.437 62.761 63.200 -0.002 0.000 0.867 155 S HN 0.584 nan 8.310 nan 0.000 0.449 156 S N 1.464 117.149 115.700 -0.026 0.000 2.368 156 S HA 0.056 4.525 4.470 -0.000 0.000 0.225 156 S C 1.804 176.368 174.600 -0.061 0.000 1.030 156 S CA 1.278 59.442 58.200 -0.061 0.000 0.999 156 S CB -0.473 62.658 63.200 -0.116 0.000 0.844 156 S HN 0.463 nan 8.310 nan 0.000 0.459 157 L N 0.790 121.985 121.223 -0.047 0.000 2.141 157 L HA -0.065 4.274 4.340 -0.000 0.000 0.209 157 L C 2.329 179.243 176.870 0.074 0.000 1.094 157 L CA 0.542 55.377 54.840 -0.007 0.000 0.763 157 L CB -0.458 41.654 42.059 0.089 0.000 0.908 157 L HN 0.285 nan 8.230 nan 0.000 0.437 158 L N -0.481 120.797 121.223 0.093 0.000 2.083 158 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 158 L C 2.318 179.248 176.870 0.101 0.000 1.083 158 L CA 1.637 56.553 54.840 0.127 0.000 0.752 158 L CB -0.387 41.737 42.059 0.108 0.000 0.899 158 L HN -0.072 nan 8.230 nan 0.000 0.433 159 V N -1.476 118.470 119.914 0.053 0.000 2.307 159 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 159 V C 2.499 178.626 176.094 0.055 0.000 1.045 159 V CA 1.561 63.884 62.300 0.039 0.000 1.024 159 V CB -0.448 31.378 31.823 0.005 0.000 0.651 159 V HN 0.304 nan 8.190 nan 0.000 0.449 160 V N -0.089 119.848 119.914 0.038 0.000 2.287 160 V HA -0.286 3.833 4.120 -0.000 0.000 0.248 160 V C 2.228 178.373 176.094 0.085 0.000 1.053 160 V CA 2.338 64.668 62.300 0.051 0.000 1.027 160 V CB -0.509 31.312 31.823 -0.003 0.000 0.646 160 V HN 0.432 nan 8.190 nan 0.000 0.447 161 I N -0.451 120.170 120.570 0.085 0.000 2.194 161 I HA -0.357 3.813 4.170 -0.000 0.000 0.246 161 I C 2.670 178.863 176.117 0.127 0.000 1.093 161 I CA 1.834 63.188 61.300 0.090 0.000 1.355 161 I CB -0.292 37.759 38.000 0.084 0.000 1.046 161 I HN 0.418 nan 8.210 nan 0.000 0.413 162 Q N -0.398 119.493 119.800 0.151 0.000 2.163 162 Q HA -0.055 4.285 4.340 -0.000 0.000 0.198 162 Q C 2.230 178.319 176.000 0.148 0.000 0.954 162 Q CA 1.104 56.999 55.803 0.153 0.000 0.851 162 Q CB 0.022 28.837 28.738 0.129 0.000 0.928 162 Q HN 0.519 nan 8.270 nan 0.000 0.459 163 M N -0.440 119.250 119.600 0.149 0.000 2.492 163 M HA -0.059 4.421 4.480 -0.000 0.000 0.262 163 M C 1.485 177.959 176.300 0.290 0.000 1.090 163 M CA 0.697 56.127 55.300 0.216 0.000 1.110 163 M CB 0.474 33.169 32.600 0.159 0.000 1.407 163 M HN 0.043 nan 8.290 nan 0.000 0.470 164 V N -1.915 118.121 119.914 0.202 0.000 2.939 164 V HA 0.013 4.133 4.120 -0.000 0.000 0.228 164 V C 2.029 178.163 176.094 0.067 0.000 1.162 164 V CA 0.961 63.371 62.300 0.183 0.000 1.222 164 V CB -0.012 31.938 31.823 0.213 0.000 1.053 164 V HN 0.226 nan 8.190 nan 0.000 0.504 165 S N 0.192 115.924 115.700 0.054 0.000 2.343 165 S HA -0.166 4.304 4.470 -0.000 0.000 0.219 165 S C 1.910 176.480 174.600 -0.050 0.000 1.033 165 S CA 1.518 59.710 58.200 -0.013 0.000 1.014 165 S CB -0.292 62.904 63.200 -0.007 0.000 0.915 165 S HN 0.542 nan 8.310 nan 0.000 0.435 166 E N 1.595 121.820 120.200 0.041 0.000 2.106 166 E HA -0.037 4.312 4.350 -0.000 0.000 0.192 166 E C 2.334 179.016 176.600 0.136 0.000 0.984 166 E CA 1.041 57.504 56.400 0.105 0.000 0.806 166 E CB -0.512 29.300 29.700 0.187 0.000 0.750 166 E HN 0.480 nan 8.360 nan 0.000 0.458 167 A N 1.646 124.536 122.820 0.117 0.000 1.902 167 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 167 A C 2.444 180.031 177.584 0.004 0.000 1.181 167 A CA 1.973 54.079 52.037 0.116 0.000 0.623 167 A CB -0.553 18.550 19.000 0.172 0.000 0.818 167 A HN 0.266 nan 8.150 nan 0.000 0.443 168 A N -0.253 122.521 122.820 -0.078 0.000 1.933 168 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 168 A C 2.250 179.728 177.584 -0.177 0.000 1.175 168 A CA 1.602 53.545 52.037 -0.156 0.000 0.628 168 A CB -0.400 18.496 19.000 -0.173 0.000 0.814 168 A HN 0.563 nan 8.150 nan 0.000 0.444 169 R N -2.172 118.168 120.500 -0.266 0.000 2.073 169 R HA 0.089 4.429 4.340 -0.000 0.000 0.229 169 R C -0.578 175.393 176.300 -0.550 0.000 1.120 169 R CA 0.657 56.429 56.100 -0.547 0.000 0.967 169 R CB -0.057 29.590 30.300 -1.088 0.000 0.862 169 R HN 0.463 nan 8.270 nan 0.000 0.436 170 F N -0.075 119.845 119.950 -0.050 0.000 2.477 170 F HA 0.160 4.686 4.527 -0.001 0.000 0.335 170 F C 1.344 177.199 175.800 0.092 0.000 1.130 170 F CA -0.845 57.195 58.000 0.067 0.000 0.948 170 F CB 1.835 40.908 39.000 0.121 0.000 1.154 170 F HN -0.044 nan 8.300 nan 0.000 0.439 171 T N -0.491 114.222 114.554 0.265 0.000 2.881 171 T HA -0.232 4.118 4.350 -0.000 0.000 0.270 171 T C 1.871 176.705 174.700 0.223 0.000 1.068 171 T CA 1.066 63.276 62.100 0.184 0.000 1.131 171 T CB -0.554 68.404 68.868 0.150 0.000 0.871 171 T HN 0.511 nan 8.240 nan 0.000 0.479 172 F N 1.922 121.983 119.950 0.185 0.000 2.102 172 F HA 0.113 4.640 4.527 -0.000 0.000 0.298 172 F C 1.988 177.853 175.800 0.108 0.000 1.105 172 F CA 0.967 59.044 58.000 0.130 0.000 1.239 172 F CB -0.275 38.792 39.000 0.111 0.000 0.991 172 F HN 0.090 nan 8.300 nan 0.000 0.474 173 I N 0.157 120.881 120.570 0.256 0.000 2.353 173 I HA -0.231 3.938 4.170 -0.000 0.000 0.248 173 I C 2.463 178.638 176.117 0.096 0.000 1.119 173 I CA 1.518 62.901 61.300 0.138 0.000 1.417 173 I CB -0.705 37.426 38.000 0.218 0.000 1.078 173 I HN 0.280 nan 8.210 nan 0.000 0.421 174 E N 1.586 121.870 120.200 0.139 0.000 2.085 174 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 174 E C 1.692 178.379 176.600 0.144 0.000 0.994 174 E CA 1.530 58.029 56.400 0.164 0.000 0.801 174 E CB -0.025 29.726 29.700 0.086 0.000 0.743 174 E HN 0.457 nan 8.360 nan 0.000 0.453 175 N N 0.393 119.111 118.700 0.030 0.000 2.409 175 N HA -0.086 4.654 4.740 -0.000 0.000 0.179 175 N C 1.659 177.120 175.510 -0.080 0.000 1.032 175 N CA 0.722 53.761 53.050 -0.018 0.000 0.898 175 N CB -0.016 38.435 38.487 -0.060 0.000 0.971 175 N HN 0.389 nan 8.380 nan 0.000 0.441 176 Q N 0.075 119.780 119.800 -0.158 0.000 2.297 176 Q HA 0.076 4.416 4.340 -0.000 0.000 0.204 176 Q C 1.702 177.677 176.000 -0.042 0.000 0.962 176 Q CA 0.664 56.371 55.803 -0.159 0.000 0.879 176 Q CB 0.246 28.854 28.738 -0.216 0.000 0.947 176 Q HN 0.409 nan 8.270 nan 0.000 0.462 177 I N -0.113 120.473 120.570 0.025 0.000 2.494 177 I HA -0.154 4.016 4.170 -0.000 0.000 0.250 177 I C 2.549 178.740 176.117 0.122 0.000 1.112 177 I CA 0.371 61.702 61.300 0.051 0.000 1.438 177 I CB -0.131 37.894 38.000 0.043 0.000 1.111 177 I HN 0.078 nan 8.210 nan 0.000 0.431 178 R N 1.415 122.015 120.500 0.167 0.000 2.096 178 R HA -0.192 4.148 4.340 -0.000 0.000 0.240 178 R C 1.257 177.624 176.300 0.111 0.000 1.139 178 R CA 1.923 58.137 56.100 0.190 0.000 0.952 178 R CB -0.183 30.230 30.300 0.188 0.000 0.854 178 R HN 0.305 nan 8.270 nan 0.000 0.436 179 N N 0.558 119.278 118.700 0.034 0.000 2.370 179 N HA 0.004 4.743 4.740 -0.000 0.000 0.198 179 N C -0.328 175.178 175.510 -0.007 0.000 1.156 179 N CA 0.331 53.365 53.050 -0.026 0.000 0.839 179 N CB 0.520 38.974 38.487 -0.055 0.000 0.989 179 N HN 0.295 nan 8.380 nan 0.000 0.468 180 N N -0.668 118.056 118.700 0.041 0.000 2.217 180 N HA 0.049 4.789 4.740 -0.000 0.000 0.239 180 N C 0.635 176.178 175.510 0.055 0.000 1.330 180 N CA -0.265 52.798 53.050 0.022 0.000 0.838 180 N CB 0.178 38.658 38.487 -0.011 0.000 1.287 180 N HN 0.019 nan 8.380 nan 0.000 0.498 181 F N 2.393 122.311 119.950 -0.053 0.000 2.063 181 F HA -0.167 4.361 4.527 0.001 0.000 0.298 181 F C 1.933 177.712 175.800 -0.035 0.000 1.109 181 F CA 1.875 59.844 58.000 -0.052 0.000 1.212 181 F CB 0.295 39.312 39.000 0.028 0.000 0.973 181 F HN 0.010 nan 8.300 nan 0.000 0.480 182 Q N 0.643 120.450 119.800 0.012 0.000 2.322 182 Q HA 0.091 4.431 4.340 -0.000 0.000 0.203 182 Q C -0.085 175.863 176.000 -0.086 0.000 0.923 182 Q CA 0.324 56.082 55.803 -0.075 0.000 0.949 182 Q CB 0.094 28.852 28.738 0.033 0.000 1.039 182 Q HN 0.585 nan 8.270 nan 0.000 0.496 183 Q N -0.354 119.393 119.800 -0.088 0.000 2.712 183 Q HA 0.551 4.891 4.340 -0.000 0.000 0.267 183 Q C -0.544 175.401 176.000 -0.091 0.000 1.062 183 Q CA -0.778 54.982 55.803 -0.071 0.000 0.888 183 Q CB 1.620 30.332 28.738 -0.043 0.000 1.374 183 Q HN -0.066 nan 8.270 nan 0.000 0.498 184 R N 1.312 121.772 120.500 -0.067 0.000 2.320 184 R HA 0.483 4.823 4.340 -0.000 0.000 0.319 184 R C -0.802 175.470 176.300 -0.047 0.000 0.969 184 R CA -0.188 55.874 56.100 -0.064 0.000 0.857 184 R CB 0.569 30.836 30.300 -0.055 0.000 1.160 184 R HN 0.528 nan 8.270 nan 0.000 0.491 185 I N -1.420 119.123 120.570 -0.045 0.000 2.740 185 I HA 0.628 4.798 4.170 -0.000 0.000 0.303 185 I C -0.635 175.467 176.117 -0.025 0.000 1.044 185 I CA -1.329 59.952 61.300 -0.032 0.000 1.064 185 I CB 2.290 40.272 38.000 -0.030 0.000 1.249 185 I HN 0.330 nan 8.210 nan 0.000 0.433 186 R N 3.376 123.866 120.500 -0.018 0.000 2.562 186 R HA 0.530 4.870 4.340 -0.000 0.000 0.298 186 R C -2.539 173.756 176.300 -0.008 0.000 0.961 186 R CA -1.726 54.367 56.100 -0.013 0.000 0.881 186 R CB 1.468 31.762 30.300 -0.012 0.000 1.159 186 R HN 0.531 nan 8.270 nan 0.000 0.450 187 P HA 0.012 nan 4.420 nan 0.000 0.264 187 P C -0.785 176.517 177.300 0.002 0.000 1.193 187 P CA 0.075 63.174 63.100 -0.001 0.000 0.763 187 P CB 0.936 32.626 31.700 -0.017 0.000 0.810 188 A N 3.686 126.519 122.820 0.023 0.000 2.257 188 A HA 0.207 4.527 4.320 -0.000 0.000 0.290 188 A C 1.547 179.144 177.584 0.020 0.000 1.201 188 A CA -0.556 51.496 52.037 0.026 0.000 0.863 188 A CB -0.062 18.966 19.000 0.047 0.000 1.256 188 A HN 0.557 nan 8.150 nan 0.000 0.506 189 N N 0.616 119.327 118.700 0.018 0.000 2.205 189 N HA -0.196 4.544 4.740 -0.000 0.000 0.186 189 N C 1.234 176.745 175.510 0.001 0.000 1.015 189 N CA 1.803 54.855 53.050 0.004 0.000 0.862 189 N CB -0.439 38.053 38.487 0.009 0.000 0.986 189 N HN 0.759 nan 8.380 nan 0.000 0.429 190 N N 0.599 119.319 118.700 0.034 0.000 2.106 190 N HA -0.091 4.649 4.740 -0.000 0.000 0.188 190 N C 1.569 177.062 175.510 -0.029 0.000 1.029 190 N CA 1.605 54.659 53.050 0.007 0.000 0.848 190 N CB -1.216 37.305 38.487 0.056 0.000 1.007 190 N HN 0.016 nan 8.380 nan 0.000 0.423 191 T N 1.490 116.095 114.554 0.086 0.000 2.708 191 T HA 0.032 4.382 4.350 -0.000 0.000 0.266 191 T C 1.984 176.648 174.700 -0.060 0.000 1.037 191 T CA 1.228 63.368 62.100 0.066 0.000 1.146 191 T CB -0.401 68.524 68.868 0.096 0.000 0.865 191 T HN 0.179 nan 8.240 nan 0.000 0.435 192 I N 1.926 122.462 120.570 -0.056 0.000 2.208 192 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 192 I C 2.857 178.919 176.117 -0.090 0.000 1.097 192 I CA 1.535 62.780 61.300 -0.091 0.000 1.363 192 I CB -0.526 37.425 38.000 -0.082 0.000 1.051 192 I HN 0.352 nan 8.210 nan 0.000 0.413 193 S N 1.112 116.755 115.700 -0.094 0.000 2.383 193 S HA -0.117 4.353 4.470 -0.000 0.000 0.227 193 S C 2.017 176.539 174.600 -0.130 0.000 1.026 193 S CA 0.774 58.912 58.200 -0.105 0.000 0.981 193 S CB -0.793 62.330 63.200 -0.128 0.000 0.818 193 S HN 0.393 nan 8.310 nan 0.000 0.472 194 L N 1.364 122.448 121.223 -0.232 0.000 2.017 194 L HA -0.120 4.219 4.340 -0.000 0.000 0.208 194 L C 2.984 179.666 176.870 -0.313 0.000 1.073 194 L CA 1.892 56.474 54.840 -0.429 0.000 0.745 194 L CB -0.621 40.946 42.059 -0.821 0.000 0.894 194 L HN 0.421 nan 8.230 nan 0.000 0.432 195 E N -0.124 119.962 120.200 -0.190 0.000 2.085 195 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 195 E C 1.881 178.629 176.600 0.247 0.000 0.994 195 E CA 1.305 57.767 56.400 0.103 0.000 0.801 195 E CB -0.180 29.581 29.700 0.102 0.000 0.743 195 E HN 0.487 nan 8.360 nan 0.000 0.453 196 N N 0.649 119.432 118.700 0.139 0.000 2.188 196 N HA -0.089 4.651 4.740 -0.000 0.000 0.184 196 N C 1.123 176.739 175.510 0.177 0.000 1.018 196 N CA 0.912 54.058 53.050 0.159 0.000 0.858 196 N CB 0.088 38.617 38.487 0.070 0.000 0.989 196 N HN 0.027 nan 8.380 nan 0.000 0.426 197 K N -0.593 119.905 120.400 0.164 0.000 2.410 197 K HA 0.031 4.351 4.320 -0.000 0.000 0.200 197 K C 1.133 177.921 176.600 0.314 0.000 1.023 197 K CA -0.394 55.997 56.287 0.173 0.000 1.149 197 K CB -0.244 32.304 32.500 0.080 0.000 0.859 197 K HN 0.255 nan 8.250 nan 0.000 0.514 198 W N 2.084 123.545 121.300 0.269 0.000 2.335 198 W HA -0.158 4.502 4.660 0.001 0.000 0.311 198 W C 1.829 178.438 176.519 0.149 0.000 1.213 198 W CA 2.321 59.859 57.345 0.322 0.000 1.274 198 W CB -0.631 29.040 29.460 0.352 0.000 1.148 198 W HN 0.190 nan 8.180 nan 0.000 0.498 199 G N 0.246 109.093 108.800 0.079 0.000 2.421 199 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.216 199 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.216 199 G C 1.589 176.428 174.900 -0.102 0.000 1.171 199 G CA 1.194 46.205 45.100 -0.148 0.000 0.775 199 G HN 0.294 nan 8.290 nan 0.000 0.543 200 K N -0.119 120.274 120.400 -0.011 0.000 2.057 200 K HA 0.071 4.391 4.320 -0.000 0.000 0.207 200 K C 2.546 179.127 176.600 -0.031 0.000 1.049 200 K CA 0.761 57.047 56.287 -0.001 0.000 0.931 200 K CB -0.312 32.199 32.500 0.018 0.000 0.714 200 K HN 0.260 nan 8.250 nan 0.000 0.440 201 L N 0.751 121.969 121.223 -0.008 0.000 2.046 201 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 201 L C 2.436 179.201 176.870 -0.175 0.000 1.077 201 L CA 1.099 55.920 54.840 -0.031 0.000 0.747 201 L CB -0.398 41.761 42.059 0.167 0.000 0.896 201 L HN 0.099 nan 8.230 nan 0.000 0.432 202 S N -0.379 115.185 115.700 -0.226 0.000 2.382 202 S HA -0.205 4.264 4.470 -0.000 0.000 0.228 202 S C 1.772 176.208 174.600 -0.274 0.000 1.027 202 S CA 1.472 59.480 58.200 -0.321 0.000 0.991 202 S CB -0.398 62.456 63.200 -0.576 0.000 0.823 202 S HN 0.383 nan 8.310 nan 0.000 0.469 203 F N 2.372 122.118 119.950 -0.338 0.000 2.113 203 F HA -0.108 4.419 4.527 -0.000 0.000 0.297 203 F C 2.526 178.116 175.800 -0.351 0.000 1.103 203 F CA 1.226 59.044 58.000 -0.303 0.000 1.248 203 F CB -0.219 38.642 39.000 -0.232 0.000 0.999 203 F HN 0.055 nan 8.300 nan 0.000 0.475 204 Q N 0.644 120.123 119.800 -0.537 0.000 2.119 204 Q HA -0.143 4.197 4.340 -0.000 0.000 0.201 204 Q C 2.447 177.905 176.000 -0.903 0.000 0.972 204 Q CA 1.790 57.055 55.803 -0.896 0.000 0.847 204 Q CB -0.415 27.483 28.738 -1.400 0.000 0.903 204 Q HN 0.553 nan 8.270 nan 0.000 0.433 205 I N 0.145 120.300 120.570 -0.692 0.000 2.193 205 I HA -0.241 3.929 4.170 -0.000 0.000 0.240 205 I C 2.720 178.708 176.117 -0.216 0.000 1.084 205 I CA 0.938 62.030 61.300 -0.346 0.000 1.365 205 I CB -0.316 37.590 38.000 -0.156 0.000 1.064 205 I HN 0.137 nan 8.210 nan 0.000 0.410 206 R N 0.876 121.201 120.500 -0.291 0.000 2.091 206 R HA -0.189 4.150 4.340 -0.000 0.000 0.238 206 R C 2.262 178.386 176.300 -0.294 0.000 1.136 206 R CA 2.225 58.156 56.100 -0.281 0.000 0.959 206 R CB -0.291 29.739 30.300 -0.450 0.000 0.856 206 R HN 0.495 nan 8.270 nan 0.000 0.437 207 T N -1.515 112.764 114.554 -0.458 0.000 3.088 207 T HA 0.024 4.374 4.350 -0.000 0.000 0.259 207 T C 0.957 175.522 174.700 -0.224 0.000 1.122 207 T CA 0.264 62.119 62.100 -0.408 0.000 1.095 207 T CB -0.138 68.314 68.868 -0.693 0.000 0.930 207 T HN 0.266 nan 8.240 nan 0.000 0.508 208 S N 0.750 116.364 115.700 -0.144 0.000 2.585 208 S HA 0.575 5.045 4.470 -0.000 0.000 0.273 208 S C 0.929 175.598 174.600 0.116 0.000 1.339 208 S CA -0.497 57.701 58.200 -0.002 0.000 1.028 208 S CB 0.759 63.975 63.200 0.026 0.000 0.906 208 S HN 0.548 nan 8.310 nan 0.000 0.528 209 G N 0.240 109.093 108.800 0.088 0.000 2.516 209 G HA2 0.493 4.453 3.960 -0.000 0.000 0.276 209 G HA3 0.493 4.453 3.960 -0.000 0.000 0.276 209 G C 1.141 176.142 174.900 0.168 0.000 1.390 209 G CA -0.464 44.684 45.100 0.079 0.000 1.050 209 G HN 1.185 nan 8.290 nan 0.000 0.519 210 A N 0.008 122.880 122.820 0.087 0.000 1.978 210 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 210 A C 2.046 179.719 177.584 0.148 0.000 1.170 210 A CA 2.168 54.264 52.037 0.098 0.000 0.636 210 A CB -0.754 18.262 19.000 0.027 0.000 0.810 210 A HN 0.747 nan 8.150 nan 0.000 0.448 211 N N -0.811 117.949 118.700 0.100 0.000 2.571 211 N HA 0.199 4.939 4.740 -0.000 0.000 0.189 211 N C 1.090 176.636 175.510 0.059 0.000 1.154 211 N CA 1.218 54.308 53.050 0.067 0.000 0.907 211 N CB -0.752 37.758 38.487 0.038 0.000 0.977 211 N HN 0.753 nan 8.380 nan 0.000 0.449 212 G N -0.774 108.085 108.800 0.098 0.000 2.180 212 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.263 212 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.263 212 G C -0.134 174.776 174.900 0.016 0.000 0.989 212 G CA 0.545 45.616 45.100 -0.049 0.000 0.692 212 G HN 0.262 nan 8.290 nan 0.000 0.526 213 M N 0.170 119.804 119.600 0.056 0.000 2.188 213 M HA 0.427 4.907 4.480 -0.000 0.000 0.354 213 M C 0.441 176.879 176.300 0.230 0.000 1.342 213 M CA -0.894 54.450 55.300 0.074 0.000 1.117 213 M CB -0.201 32.423 32.600 0.040 0.000 1.670 213 M HN -0.001 nan 8.290 nan 0.000 0.466 214 F N 1.468 121.390 119.950 -0.047 0.000 2.484 214 F HA 0.100 4.627 4.527 -0.001 0.000 0.360 214 F C 1.848 177.638 175.800 -0.016 0.000 1.101 214 F CA -0.567 57.409 58.000 -0.041 0.000 1.251 214 F CB 0.252 39.243 39.000 -0.015 0.000 1.132 214 F HN 0.704 nan 8.300 nan 0.000 0.570 215 S N 0.766 116.543 115.700 0.128 0.000 2.423 215 S HA -0.045 4.425 4.470 -0.000 0.000 0.231 215 S C 0.153 174.825 174.600 0.120 0.000 1.014 215 S CA 0.615 58.868 58.200 0.088 0.000 0.965 215 S CB -0.268 62.959 63.200 0.046 0.000 0.785 215 S HN 0.669 nan 8.310 nan 0.000 0.495 216 E N 0.172 120.469 120.200 0.162 0.000 2.290 216 E HA 0.677 5.027 4.350 -0.000 0.000 0.274 216 E C -1.023 175.738 176.600 0.268 0.000 0.889 216 E CA -0.489 56.014 56.400 0.172 0.000 0.760 216 E CB 2.063 31.842 29.700 0.132 0.000 1.206 216 E HN 0.365 nan 8.360 nan 0.000 0.419 217 A N 1.989 124.963 122.820 0.257 0.000 2.445 217 A HA 0.401 4.721 4.320 -0.000 0.000 0.242 217 A C -0.184 177.570 177.584 0.284 0.000 1.075 217 A CA -0.249 51.977 52.037 0.315 0.000 0.777 217 A CB 0.425 19.609 19.000 0.308 0.000 1.013 217 A HN 0.354 nan 8.150 nan 0.000 0.493 218 V N 2.299 122.372 119.914 0.264 0.000 2.417 218 V HA 0.317 4.436 4.120 -0.000 0.000 0.291 218 V C 0.236 176.261 176.094 -0.115 0.000 1.024 218 V CA -0.573 61.790 62.300 0.105 0.000 0.861 218 V CB 1.418 33.346 31.823 0.174 0.000 0.985 218 V HN 1.006 nan 8.190 nan 0.000 0.436 219 E N 4.748 124.770 120.200 -0.296 0.000 2.200 219 E HA 0.597 4.947 4.350 -0.000 0.000 0.283 219 E C -1.252 175.053 176.600 -0.492 0.000 1.015 219 E CA -0.331 55.698 56.400 -0.617 0.000 0.819 219 E CB 0.979 30.232 29.700 -0.745 0.000 1.081 219 E HN 0.584 nan 8.360 nan 0.000 0.397 220 L N 2.904 123.693 121.223 -0.722 0.000 2.235 220 L HA 0.585 4.925 4.340 -0.000 0.000 0.260 220 L C -0.298 176.206 176.870 -0.610 0.000 1.025 220 L CA -0.993 53.437 54.840 -0.684 0.000 0.836 220 L CB 2.048 43.596 42.059 -0.853 0.000 1.395 220 L HN 0.597 nan 8.230 nan 0.000 0.443 221 E N 0.091 120.148 120.200 -0.238 0.000 2.340 221 E HA 0.417 4.767 4.350 -0.000 0.000 0.273 221 E C -1.185 175.553 176.600 0.230 0.000 0.891 221 E CA -0.944 55.486 56.400 0.050 0.000 0.757 221 E CB 2.449 32.139 29.700 -0.017 0.000 1.231 221 E HN 0.294 nan 8.360 nan 0.000 0.439 222 R N 0.518 121.157 120.500 0.231 0.000 2.652 222 R HA 0.310 4.650 4.340 -0.000 0.000 0.271 222 R C 0.988 177.331 176.300 0.071 0.000 1.129 222 R CA 0.273 56.439 56.100 0.111 0.000 1.200 222 R CB 0.137 30.456 30.300 0.030 0.000 1.146 222 R HN 0.735 nan 8.270 nan 0.000 0.581 223 A N 1.669 124.525 122.820 0.061 0.000 1.892 223 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 223 A C 1.484 179.090 177.584 0.036 0.000 1.188 223 A CA 2.151 54.221 52.037 0.056 0.000 0.631 223 A CB -0.738 18.297 19.000 0.059 0.000 0.822 223 A HN 0.831 nan 8.150 nan 0.000 0.447 224 N N -0.611 118.107 118.700 0.030 0.000 2.571 224 N HA 0.117 4.857 4.740 -0.000 0.000 0.189 224 N C 1.079 176.603 175.510 0.023 0.000 1.154 224 N CA 1.593 54.656 53.050 0.022 0.000 0.907 224 N CB -0.408 38.089 38.487 0.017 0.000 0.977 224 N HN 1.013 nan 8.380 nan 0.000 0.449 225 G N 0.247 109.065 108.800 0.030 0.000 2.194 225 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.236 225 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.236 225 G C -0.105 174.818 174.900 0.038 0.000 0.987 225 G CA 0.159 45.275 45.100 0.025 0.000 0.635 225 G HN 0.579 nan 8.290 nan 0.000 0.520 226 K N 1.553 121.986 120.400 0.055 0.000 2.416 226 K HA 0.278 4.597 4.320 -0.000 0.000 0.283 226 K C 0.488 177.163 176.600 0.126 0.000 1.037 226 K CA 0.034 56.365 56.287 0.074 0.000 0.995 226 K CB 0.162 32.702 32.500 0.066 0.000 0.938 226 K HN 0.342 nan 8.250 nan 0.000 0.475 227 K N 3.834 124.294 120.400 0.100 0.000 2.218 227 K HA 0.158 4.478 4.320 -0.000 0.000 0.276 227 K C -0.684 176.037 176.600 0.202 0.000 1.022 227 K CA -0.424 55.902 56.287 0.066 0.000 0.946 227 K CB 0.560 33.049 32.500 -0.019 0.000 1.000 227 K HN 0.466 nan 8.250 nan 0.000 0.468 228 Y N -1.088 119.190 120.300 -0.037 0.000 2.625 228 Y HA 0.490 5.040 4.550 -0.001 0.000 0.338 228 Y C -1.664 174.241 175.900 0.008 0.000 1.123 228 Y CA -1.602 56.552 58.100 0.090 0.000 1.046 228 Y CB 0.686 39.172 38.460 0.044 0.000 1.299 228 Y HN 0.362 nan 8.280 nan 0.000 0.464 229 Y N 0.767 121.092 120.300 0.041 0.000 2.409 229 Y HA 0.649 5.199 4.550 0.000 0.000 0.339 229 Y C -0.551 175.340 175.900 -0.014 0.000 1.033 229 Y CA -1.722 56.346 58.100 -0.053 0.000 1.094 229 Y CB 2.107 40.561 38.460 -0.010 0.000 1.210 229 Y HN 0.569 nan 8.280 nan 0.000 0.456 230 V N 2.449 122.395 119.914 0.052 0.000 2.370 230 V HA 0.261 4.381 4.120 -0.000 0.000 0.279 230 V C 0.468 176.451 176.094 -0.184 0.000 1.029 230 V CA -0.096 62.177 62.300 -0.046 0.000 0.870 230 V CB 1.117 32.926 31.823 -0.023 0.000 0.984 230 V HN 1.032 nan 8.190 nan 0.000 0.451 231 T N 0.817 115.164 114.554 -0.344 0.000 3.003 231 T HA 0.587 4.937 4.350 -0.000 0.000 0.261 231 T C 0.313 174.551 174.700 -0.770 0.000 1.003 231 T CA 0.468 62.326 62.100 -0.403 0.000 0.917 231 T CB 0.644 69.436 68.868 -0.128 0.000 1.084 231 T HN 0.829 nan 8.240 nan 0.000 0.522 232 A N 0.487 122.771 122.820 -0.894 0.000 2.498 232 A HA 0.752 5.072 4.320 -0.000 0.000 0.298 232 A C 0.967 178.179 177.584 -0.620 0.000 1.075 232 A CA -0.552 51.077 52.037 -0.679 0.000 0.714 232 A CB 1.362 20.192 19.000 -0.283 0.000 1.299 232 A HN 0.000 nan 8.150 nan 0.000 0.407 233 V N 0.986 120.741 119.914 -0.264 0.000 2.332 233 V HA -0.216 3.903 4.120 -0.000 0.000 0.248 233 V C 1.927 177.989 176.094 -0.054 0.000 1.055 233 V CA 2.621 64.889 62.300 -0.053 0.000 1.038 233 V CB -0.663 31.048 31.823 -0.186 0.000 0.651 233 V HN 0.915 nan 8.190 nan 0.000 0.450 234 D N -0.497 119.860 120.400 -0.071 0.000 2.218 234 D HA -0.170 4.470 4.640 -0.000 0.000 0.204 234 D C 2.329 178.617 176.300 -0.021 0.000 0.976 234 D CA 0.973 54.957 54.000 -0.027 0.000 0.853 234 D CB -0.199 40.587 40.800 -0.024 0.000 0.939 234 D HN 0.550 nan 8.370 nan 0.000 0.481 235 Q N -0.531 119.233 119.800 -0.060 0.000 2.224 235 Q HA -0.018 4.322 4.340 -0.000 0.000 0.203 235 Q C 1.849 177.863 176.000 0.023 0.000 0.970 235 Q CA 0.562 56.347 55.803 -0.030 0.000 0.865 235 Q CB 0.458 29.156 28.738 -0.067 0.000 0.922 235 Q HN 0.141 nan 8.270 nan 0.000 0.445 236 V N -0.527 119.412 119.914 0.041 0.000 3.604 236 V HA 0.016 4.135 4.120 -0.000 0.000 0.277 236 V C 1.764 177.938 176.094 0.133 0.000 1.399 236 V CA 0.249 62.614 62.300 0.108 0.000 1.034 236 V CB 0.227 32.148 31.823 0.162 0.000 0.824 236 V HN 0.155 nan 8.190 nan 0.000 0.439 237 K N 1.817 122.277 120.400 0.100 0.000 2.089 237 K HA -0.130 4.190 4.320 -0.000 0.000 0.210 237 K C -0.433 176.237 176.600 0.117 0.000 1.048 237 K CA 2.248 58.597 56.287 0.104 0.000 0.926 237 K CB -0.929 31.616 32.500 0.074 0.000 0.714 237 K HN 0.508 nan 8.250 nan 0.000 0.448 238 P HA -0.104 nan 4.420 nan 0.000 0.234 238 P C -0.069 177.338 177.300 0.178 0.000 1.167 238 P CA 1.193 64.368 63.100 0.124 0.000 0.763 238 P CB 0.101 31.864 31.700 0.105 0.000 0.835 239 K N -0.752 119.780 120.400 0.219 0.000 2.353 239 K HA 0.244 4.564 4.320 -0.000 0.000 0.195 239 K C 0.830 177.671 176.600 0.402 0.000 1.031 239 K CA 0.082 56.568 56.287 0.330 0.000 1.079 239 K CB 0.470 33.136 32.500 0.277 0.000 0.857 239 K HN 0.208 nan 8.250 nan 0.000 0.535 240 I N 0.512 121.244 120.570 0.269 0.000 2.354 240 I HA 0.180 4.350 4.170 -0.000 0.000 0.292 240 I C 0.645 176.805 176.117 0.073 0.000 0.989 240 I CA -0.404 60.989 61.300 0.156 0.000 1.188 240 I CB 1.901 39.989 38.000 0.148 0.000 1.342 240 I HN -0.035 nan 8.210 nan 0.000 0.457 241 A N 7.013 129.830 122.820 -0.005 0.000 2.035 241 A HA 0.479 4.799 4.320 -0.000 0.000 0.208 241 A C 0.513 178.097 177.584 0.000 0.000 1.206 241 A CA 0.634 52.668 52.037 -0.004 0.000 0.773 241 A CB 0.379 19.360 19.000 -0.032 0.000 0.878 241 A HN 0.584 nan 8.150 nan 0.000 0.469 242 L N 0.073 121.299 121.223 0.005 0.000 2.445 242 L HA 0.508 4.848 4.340 -0.000 0.000 0.262 242 L C -1.225 175.804 176.870 0.266 0.000 0.974 242 L CA -0.433 54.470 54.840 0.105 0.000 0.822 242 L CB 2.265 44.385 42.059 0.101 0.000 1.339 242 L HN 0.089 nan 8.230 nan 0.000 0.409 243 L N 2.448 123.773 121.223 0.169 0.000 2.317 243 L HA 0.507 4.847 4.340 -0.000 0.000 0.281 243 L C -0.080 176.749 176.870 -0.069 0.000 1.024 243 L CA -0.618 54.235 54.840 0.023 0.000 0.810 243 L CB 2.117 44.135 42.059 -0.069 0.000 1.240 243 L HN 0.559 nan 8.230 nan 0.000 0.427 244 K N 1.857 121.947 120.400 -0.518 0.000 2.154 244 K HA 0.230 4.550 4.320 -0.000 0.000 0.264 244 K C -0.971 175.485 176.600 -0.240 0.000 1.008 244 K CA -0.485 55.494 56.287 -0.515 0.000 0.937 244 K CB 0.871 32.644 32.500 -1.213 0.000 1.002 244 K HN 0.304 nan 8.250 nan 0.000 0.469 245 F N 5.098 124.941 119.950 -0.179 0.000 2.335 245 F HA 0.251 4.778 4.527 -0.001 0.000 0.365 245 F C -1.010 174.732 175.800 -0.097 0.000 1.122 245 F CA -0.624 57.309 58.000 -0.112 0.000 1.151 245 F CB 0.493 39.453 39.000 -0.067 0.000 1.282 245 F HN 0.071 nan 8.300 nan 0.000 0.513 246 V N 6.939 126.909 119.914 0.093 0.000 2.398 246 V HA 0.187 4.307 4.120 -0.000 0.000 0.286 246 V C 0.668 176.927 176.094 0.274 0.000 1.026 246 V CA -0.576 61.810 62.300 0.144 0.000 0.868 246 V CB 1.508 33.362 31.823 0.052 0.000 0.982 246 V HN 0.630 nan 8.190 nan 0.000 0.443 247 D N 2.763 123.306 120.400 0.239 0.000 2.106 247 D HA 0.035 4.675 4.640 -0.000 0.000 0.203 247 D C 0.615 177.042 176.300 0.211 0.000 0.977 247 D CA 1.209 55.354 54.000 0.242 0.000 0.844 247 D CB 0.504 41.392 40.800 0.146 0.000 1.002 247 D HN 0.504 nan 8.370 nan 0.000 0.461 248 K N 1.056 121.448 120.400 -0.013 0.000 2.166 248 K HA 0.143 4.463 4.320 -0.000 0.000 0.245 248 K C -0.330 175.802 176.600 -0.780 0.000 0.967 248 K CA -0.780 55.382 56.287 -0.208 0.000 0.863 248 K CB 1.665 34.084 32.500 -0.136 0.000 1.107 248 K HN -0.143 nan 8.250 nan 0.000 0.436 249 D N 3.701 123.440 120.400 -1.102 0.000 2.502 249 D HA -0.007 4.633 4.640 -0.000 0.000 0.249 249 D C -1.887 174.020 176.300 -0.655 0.000 1.188 249 D CA -0.572 52.618 54.000 -1.350 0.000 0.890 249 D CB 0.526 40.943 40.800 -0.638 0.000 1.140 249 D HN 0.229 nan 8.370 nan 0.000 0.505 250 P HA 0.289 nan 4.420 nan 0.000 0.278 250 P C -0.508 176.690 177.300 -0.170 0.000 1.238 250 P CA -0.412 62.526 63.100 -0.270 0.000 0.794 250 P CB 1.673 33.253 31.700 -0.201 0.000 0.955 251 K N 0.000 120.334 120.400 -0.110 0.000 2.780 251 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 251 K CA 0.000 56.247 56.287 -0.066 0.000 0.838 251 K CB 0.000 32.459 32.500 -0.068 0.000 1.064 251 K HN 0.000 nan 8.250 nan 0.000 0.543