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 2iqa_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVLMTQTPLS LPVSLGDQAS IScRSSSNGN TYLEWYLQKP GQSPKLLIYK DATA SEQUENCE VSNRFSGVPD RFSGSGSGTD FTLKISRVEA EDLGVYYcFQ GSHVPLTFGA DATA SEQUENCE GTKLEKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR NEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.289 176.300 -0.019 0.000 2.045 1 D CA 0.000 53.992 54.000 -0.014 0.000 0.868 1 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 2 V N 1.285 121.187 119.914 -0.020 0.000 2.455 2 V HA 0.228 4.348 4.120 0.000 0.000 0.273 2 V C 0.090 176.178 176.094 -0.009 0.000 1.045 2 V CA -0.492 61.798 62.300 -0.017 0.000 0.976 2 V CB 0.889 32.710 31.823 -0.004 0.000 0.993 2 V HN 0.407 nan 8.190 nan 0.000 0.475 3 L N 7.455 128.681 121.223 0.005 0.000 2.265 3 L HA 0.468 4.808 4.340 0.000 0.000 0.288 3 L C -0.018 176.866 176.870 0.024 0.000 1.058 3 L CA 0.104 54.956 54.840 0.020 0.000 0.809 3 L CB 1.000 43.075 42.059 0.027 0.000 1.179 3 L HN 0.491 nan 8.230 nan 0.000 0.429 4 M N 4.727 124.342 119.600 0.025 0.000 2.094 4 M HA 0.265 4.745 4.480 0.000 0.000 0.348 4 M C -0.138 176.201 176.300 0.066 0.000 1.267 4 M CA 0.037 55.354 55.300 0.029 0.000 1.125 4 M CB 0.191 32.786 32.600 -0.010 0.000 1.527 4 M HN 0.529 nan 8.290 nan 0.000 0.447 5 T N 3.824 118.423 114.554 0.075 0.000 2.738 5 T HA 0.329 4.679 4.350 0.000 0.000 0.298 5 T C 0.233 175.000 174.700 0.111 0.000 0.962 5 T CA -0.339 61.813 62.100 0.086 0.000 0.972 5 T CB 0.788 69.699 68.868 0.073 0.000 0.928 5 T HN 0.493 nan 8.240 nan 0.000 0.474 6 Q N 2.152 122.027 119.800 0.124 0.000 2.241 6 Q HA 0.522 4.862 4.340 0.000 0.000 0.254 6 Q C -0.672 175.409 176.000 0.135 0.000 0.917 6 Q CA -0.479 55.420 55.803 0.160 0.000 0.919 6 Q CB 1.076 29.924 28.738 0.183 0.000 1.237 6 Q HN 0.602 nan 8.270 nan 0.000 0.434 7 T N 3.900 118.541 114.554 0.145 0.000 2.971 7 T HA 0.469 4.819 4.350 0.000 0.000 0.304 7 T C -2.585 172.169 174.700 0.090 0.000 1.038 7 T CA -1.240 60.920 62.100 0.100 0.000 1.007 7 T CB 1.649 70.565 68.868 0.081 0.000 1.055 7 T HN 0.426 nan 8.240 nan 0.000 0.451 8 P HA 0.466 nan 4.420 nan 0.000 0.284 8 P C 0.331 177.665 177.300 0.057 0.000 1.292 8 P CA -0.772 62.357 63.100 0.049 0.000 0.800 8 P CB 1.309 33.027 31.700 0.030 0.000 1.188 9 L N -1.372 119.875 121.223 0.042 0.000 2.416 9 L HA 0.140 4.480 4.340 0.000 0.000 0.216 9 L C 1.355 178.241 176.870 0.026 0.000 1.098 9 L CA 0.891 55.753 54.840 0.037 0.000 0.840 9 L CB -0.139 41.936 42.059 0.026 0.000 0.981 9 L HN 0.324 nan 8.230 nan 0.000 0.462 10 S N 0.335 116.047 115.700 0.020 0.000 2.519 10 S HA 0.535 5.005 4.470 0.000 0.000 0.309 10 S C -0.822 173.798 174.600 0.034 0.000 1.100 10 S CA -0.502 57.712 58.200 0.023 0.000 1.059 10 S CB 1.269 64.465 63.200 -0.006 0.000 1.008 10 S HN 0.107 nan 8.310 nan 0.000 0.478 11 L N 6.837 128.091 121.223 0.051 0.000 2.433 11 L HA 0.473 4.813 4.340 0.000 0.000 0.256 11 L C -2.563 174.347 176.870 0.067 0.000 1.063 11 L CA -2.168 52.697 54.840 0.043 0.000 0.922 11 L CB 1.914 43.982 42.059 0.015 0.000 1.238 11 L HN 0.464 nan 8.230 nan 0.000 0.466 12 P HA 0.220 nan 4.420 nan 0.000 0.281 12 P C -0.988 176.356 177.300 0.072 0.000 1.252 12 P CA -0.094 63.078 63.100 0.121 0.000 0.778 12 P CB 1.431 33.239 31.700 0.180 0.000 0.895 13 V N -0.084 119.865 119.914 0.057 0.000 3.049 13 V HA 0.654 4.774 4.120 0.000 0.000 0.309 13 V C -0.301 175.798 176.094 0.008 0.000 1.148 13 V CA -0.868 61.443 62.300 0.018 0.000 0.990 13 V CB 1.974 33.792 31.823 -0.009 0.000 1.039 13 V HN 0.323 nan 8.190 nan 0.000 0.430 14 S N 2.483 118.178 115.700 -0.009 0.000 2.610 14 S HA 0.664 5.134 4.470 0.000 0.000 0.273 14 S C -0.023 174.563 174.600 -0.024 0.000 1.274 14 S CA -0.626 57.562 58.200 -0.021 0.000 1.023 14 S CB 1.026 64.212 63.200 -0.024 0.000 0.962 14 S HN 0.697 nan 8.310 nan 0.000 0.523 15 L N 2.109 123.317 121.223 -0.024 0.000 2.525 15 L HA 0.243 4.583 4.340 0.000 0.000 0.278 15 L C 1.598 178.451 176.870 -0.028 0.000 1.218 15 L CA 0.662 55.488 54.840 -0.023 0.000 0.878 15 L CB -0.377 41.671 42.059 -0.019 0.000 1.127 15 L HN 1.081 nan 8.230 nan 0.000 0.492 16 G N 1.466 110.245 108.800 -0.034 0.000 2.241 16 G HA2 -0.228 3.732 3.960 0.000 0.000 0.244 16 G HA3 -0.228 3.732 3.960 0.000 0.000 0.244 16 G C 0.132 175.004 174.900 -0.047 0.000 0.998 16 G CA -0.057 45.020 45.100 -0.038 0.000 0.621 16 G HN 0.612 nan 8.290 nan 0.000 0.519 17 D N 0.340 120.711 120.400 -0.048 0.000 2.411 17 D HA 0.501 5.141 4.640 0.000 0.000 0.251 17 D C 0.567 176.819 176.300 -0.079 0.000 1.201 17 D CA -0.045 53.923 54.000 -0.054 0.000 0.996 17 D CB 0.553 41.328 40.800 -0.042 0.000 1.101 17 D HN 0.405 nan 8.370 nan 0.000 0.504 18 Q N -0.249 119.502 119.800 -0.082 0.000 2.230 18 Q HA 0.600 4.940 4.340 0.000 0.000 0.253 18 Q C -1.543 174.387 176.000 -0.116 0.000 0.919 18 Q CA -0.832 54.904 55.803 -0.111 0.000 0.908 18 Q CB 1.367 30.045 28.738 -0.101 0.000 1.245 18 Q HN 0.469 nan 8.270 nan 0.000 0.437 19 A N 2.541 125.263 122.820 -0.163 0.000 2.331 19 A HA 0.683 5.003 4.320 0.000 0.000 0.320 19 A C -1.102 176.358 177.584 -0.206 0.000 1.138 19 A CA -0.521 51.413 52.037 -0.172 0.000 0.790 19 A CB 1.748 20.624 19.000 -0.207 0.000 1.206 19 A HN 0.638 nan 8.150 nan 0.000 0.470 20 S N 1.399 117.002 115.700 -0.163 0.000 2.532 20 S HA 0.680 5.150 4.470 0.000 0.000 0.299 20 S C -0.709 173.807 174.600 -0.140 0.000 1.105 20 S CA -0.277 57.825 58.200 -0.163 0.000 1.018 20 S CB 0.913 64.050 63.200 -0.105 0.000 1.021 20 S HN 0.557 nan 8.310 nan 0.000 0.483 21 I N 1.959 122.419 120.570 -0.184 0.000 2.436 21 I HA 0.410 4.580 4.170 0.000 0.000 0.289 21 I C -0.011 176.152 176.117 0.077 0.000 1.010 21 I CA -0.497 60.754 61.300 -0.083 0.000 1.098 21 I CB 2.046 39.942 38.000 -0.173 0.000 1.266 21 I HN 0.486 nan 8.210 nan 0.000 0.434 22 S N 5.069 120.879 115.700 0.183 0.000 2.508 22 S HA 0.485 4.955 4.470 0.000 0.000 0.284 22 S C -0.838 173.991 174.600 0.382 0.000 1.192 22 S CA -0.384 57.965 58.200 0.248 0.000 1.070 22 S CB 1.074 64.359 63.200 0.142 0.000 1.004 22 S HN 0.765 nan 8.310 nan 0.000 0.493 23 c N 6.551 125.412 118.600 0.436 0.000 2.397 23 c HA 0.672 5.242 4.570 0.000 0.000 0.325 23 c C -0.615 173.653 174.090 0.296 0.000 1.201 23 c CA -0.624 55.893 56.329 0.313 0.000 1.377 23 c CB -0.064 42.532 42.510 0.143 0.000 2.038 23 c HN 1.023 nan 8.230 nan 0.000 0.457 24 R N 3.742 124.360 120.500 0.197 0.000 2.534 24 R HA 0.586 4.926 4.340 0.000 0.000 0.301 24 R C -0.210 176.177 176.300 0.145 0.000 0.961 24 R CA -0.112 56.090 56.100 0.170 0.000 0.871 24 R CB 2.267 32.626 30.300 0.099 0.000 1.170 24 R HN 0.883 nan 8.270 nan 0.000 0.446 25 S N 0.235 116.039 115.700 0.173 0.000 2.617 25 S HA 0.121 4.591 4.470 0.000 0.000 0.283 25 S C 1.172 175.817 174.600 0.076 0.000 1.189 25 S CA -0.629 57.642 58.200 0.117 0.000 1.036 25 S CB 1.845 65.134 63.200 0.148 0.000 1.014 25 S HN 0.669 nan 8.310 nan 0.000 0.522 26 S N 0.994 116.721 115.700 0.045 0.000 2.428 26 S HA -0.057 4.413 4.470 0.000 0.000 0.230 26 S C 1.374 175.983 174.600 0.015 0.000 1.014 26 S CA 0.877 59.092 58.200 0.025 0.000 0.957 26 S CB -0.677 62.530 63.200 0.012 0.000 0.784 26 S HN 1.203 nan 8.310 nan 0.000 0.499 27 S N 1.087 116.814 115.700 0.046 0.000 2.612 27 S HA 0.105 4.575 4.470 0.000 0.000 0.278 27 S C 1.075 175.699 174.600 0.039 0.000 1.082 27 S CA 0.132 58.362 58.200 0.051 0.000 1.185 27 S CB -0.749 62.485 63.200 0.057 0.000 1.077 27 S HN 0.573 nan 8.310 nan 0.000 0.585 28 N N 2.205 120.933 118.700 0.048 0.000 2.461 28 N HA 0.282 5.022 4.740 0.000 0.000 0.188 28 N C 1.331 176.847 175.510 0.011 0.000 1.134 28 N CA 0.979 54.055 53.050 0.043 0.000 0.878 28 N CB -0.340 38.195 38.487 0.080 0.000 0.972 28 N HN 0.796 nan 8.380 nan 0.000 0.456 29 G N -0.894 107.899 108.800 -0.012 0.000 2.175 29 G HA2 -0.274 3.686 3.960 0.000 0.000 0.244 29 G HA3 -0.274 3.686 3.960 0.000 0.000 0.244 29 G C -0.306 174.539 174.900 -0.092 0.000 0.982 29 G CA -0.030 45.049 45.100 -0.034 0.000 0.641 29 G HN 0.482 nan 8.290 nan 0.000 0.527 30 N N 0.475 119.065 118.700 -0.184 0.000 2.508 30 N HA 0.578 5.318 4.740 0.000 0.000 0.285 30 N C -0.439 174.775 175.510 -0.493 0.000 1.144 30 N CA 0.221 53.038 53.050 -0.389 0.000 0.978 30 N CB 1.228 39.321 38.487 -0.658 0.000 1.180 30 N HN 0.081 nan 8.380 nan 0.000 0.484 31 T N 1.958 116.250 114.554 -0.438 0.000 2.788 31 T HA 0.279 4.629 4.350 0.000 0.000 0.296 31 T C -0.328 174.147 174.700 -0.375 0.000 1.009 31 T CA -0.266 61.651 62.100 -0.306 0.000 0.949 31 T CB -0.182 68.646 68.868 -0.066 0.000 0.946 31 T HN 0.258 nan 8.240 nan 0.000 0.453 32 Y N 3.831 124.059 120.300 -0.121 0.000 2.736 32 Y HA 0.356 4.906 4.550 0.000 0.000 0.339 32 Y C 0.204 175.988 175.900 -0.194 0.000 1.301 32 Y CA -0.882 57.156 58.100 -0.103 0.000 1.676 32 Y CB 0.315 38.719 38.460 -0.092 0.000 1.725 32 Y HN 0.285 nan 8.280 nan 0.000 0.466 33 L N 3.340 124.491 121.223 -0.121 0.000 2.305 33 L HA 0.531 4.871 4.340 0.000 0.000 0.284 33 L C -0.787 176.023 176.870 -0.100 0.000 1.013 33 L CA -0.462 54.203 54.840 -0.292 0.000 0.819 33 L CB 1.330 42.974 42.059 -0.691 0.000 1.227 33 L HN 0.515 nan 8.230 nan 0.000 0.417 34 E N 3.789 123.974 120.200 -0.025 0.000 2.277 34 E HA 0.463 4.813 4.350 0.000 0.000 0.266 34 E C -1.767 174.727 176.600 -0.176 0.000 0.901 34 E CA -0.273 56.128 56.400 0.002 0.000 0.782 34 E CB 1.854 31.615 29.700 0.102 0.000 1.228 34 E HN 0.457 nan 8.360 nan 0.000 0.424 35 W N 1.272 122.507 121.300 -0.110 0.000 2.587 35 W HA 0.461 5.121 4.660 0.000 0.000 0.324 35 W C -0.959 175.389 176.519 -0.286 0.000 1.040 35 W CA -0.385 56.964 57.345 0.006 0.000 1.222 35 W CB 0.951 30.482 29.460 0.119 0.000 1.381 35 W HN 0.448 nan 8.180 nan 0.000 0.483 36 Y N 2.817 123.395 120.300 0.463 0.000 2.524 36 Y HA 0.645 5.195 4.550 0.000 0.000 0.344 36 Y C -0.530 175.516 175.900 0.244 0.000 1.012 36 Y CA -1.383 56.891 58.100 0.289 0.000 1.068 36 Y CB 1.750 40.354 38.460 0.240 0.000 1.249 36 Y HN 0.155 nan 8.280 nan 0.000 0.468 37 L N 2.990 124.319 121.223 0.176 0.000 2.349 37 L HA 0.517 4.857 4.340 0.000 0.000 0.278 37 L C -1.133 175.728 176.870 -0.013 0.000 0.996 37 L CA -0.552 54.204 54.840 -0.141 0.000 0.825 37 L CB 1.800 43.644 42.059 -0.358 0.000 1.243 37 L HN 0.726 nan 8.230 nan 0.000 0.412 38 Q N 4.017 123.817 119.800 0.000 0.000 2.331 38 Q HA 0.515 4.855 4.340 0.000 0.000 0.267 38 Q C -1.263 174.737 176.000 0.001 0.000 1.006 38 Q CA -0.717 55.113 55.803 0.045 0.000 0.818 38 Q CB 1.455 30.284 28.738 0.152 0.000 1.276 38 Q HN 0.691 nan 8.270 nan 0.000 0.450 39 K N 3.603 124.003 120.400 0.000 0.000 2.123 39 K HA 0.521 4.841 4.320 0.000 0.000 0.248 39 K C -2.512 174.099 176.600 0.018 0.000 0.969 39 K CA -2.069 54.222 56.287 0.006 0.000 0.882 39 K CB 0.829 33.331 32.500 0.004 0.000 1.080 39 K HN 0.423 nan 8.250 nan 0.000 0.441 40 P HA -0.094 nan 4.420 nan 0.000 0.261 40 P C 0.387 177.698 177.300 0.017 0.000 1.173 40 P CA 1.085 64.201 63.100 0.027 0.000 0.760 40 P CB 0.167 31.885 31.700 0.029 0.000 0.783 41 G N 1.802 110.611 108.800 0.015 0.000 2.225 41 G HA2 -0.267 3.693 3.960 0.000 0.000 0.267 41 G HA3 -0.267 3.693 3.960 0.000 0.000 0.267 41 G C -0.126 174.774 174.900 -0.001 0.000 1.024 41 G CA 0.032 45.135 45.100 0.006 0.000 0.784 41 G HN 0.614 nan 8.290 nan 0.000 0.507 42 Q N -0.843 118.955 119.800 -0.003 0.000 2.495 42 Q HA 0.631 4.971 4.340 0.000 0.000 0.287 42 Q C -0.209 175.779 176.000 -0.020 0.000 1.078 42 Q CA -0.725 55.072 55.803 -0.009 0.000 0.793 42 Q CB 1.671 30.408 28.738 -0.001 0.000 1.459 42 Q HN 0.201 nan 8.270 nan 0.000 0.422 43 S N 2.023 117.705 115.700 -0.030 0.000 2.585 43 S HA 0.274 4.744 4.470 0.000 0.000 0.273 43 S C -2.291 172.287 174.600 -0.037 0.000 1.339 43 S CA -0.832 57.336 58.200 -0.053 0.000 1.028 43 S CB 0.009 63.174 63.200 -0.058 0.000 0.906 43 S HN 0.317 nan 8.310 nan 0.000 0.528 44 P HA 0.175 nan 4.420 nan 0.000 0.269 44 P C -0.674 176.660 177.300 0.056 0.000 1.215 44 P CA -0.152 62.948 63.100 0.001 0.000 0.780 44 P CB 0.414 32.059 31.700 -0.092 0.000 0.898 45 K N 1.952 122.429 120.400 0.129 0.000 2.270 45 K HA 0.390 4.710 4.320 0.000 0.000 0.255 45 K C -0.567 176.142 176.600 0.181 0.000 0.936 45 K CA -1.137 55.223 56.287 0.122 0.000 0.809 45 K CB 1.758 34.300 32.500 0.070 0.000 1.131 45 K HN 0.316 nan 8.250 nan 0.000 0.427 46 L N 3.612 124.875 121.223 0.066 0.000 2.410 46 L HA 0.095 4.435 4.340 0.000 0.000 0.273 46 L C 0.513 177.328 176.870 -0.091 0.000 1.152 46 L CA 0.594 55.304 54.840 -0.217 0.000 0.855 46 L CB 0.101 41.838 42.059 -0.537 0.000 1.129 46 L HN 0.712 nan 8.230 nan 0.000 0.463 47 L N 5.040 126.204 121.223 -0.097 0.000 2.433 47 L HA 0.364 4.704 4.340 0.000 0.000 0.200 47 L C 0.129 177.074 176.870 0.126 0.000 1.059 47 L CA 0.143 54.994 54.840 0.018 0.000 0.835 47 L CB 0.132 42.184 42.059 -0.012 0.000 1.076 47 L HN 0.456 nan 8.230 nan 0.000 0.481 48 I N -0.520 120.130 120.570 0.132 0.000 2.582 48 I HA 0.291 4.461 4.170 0.000 0.000 0.292 48 I C -1.303 174.942 176.117 0.214 0.000 1.066 48 I CA -0.904 60.518 61.300 0.203 0.000 1.053 48 I CB 2.294 40.446 38.000 0.253 0.000 1.241 48 I HN -0.052 nan 8.210 nan 0.000 0.421 49 Y N 2.154 122.504 120.300 0.083 0.000 2.605 49 Y HA 0.543 5.093 4.550 0.000 0.000 0.343 49 Y C 0.027 175.984 175.900 0.095 0.000 1.036 49 Y CA -2.178 55.965 58.100 0.072 0.000 1.065 49 Y CB 0.840 39.342 38.460 0.069 0.000 1.288 49 Y HN 0.476 nan 8.280 nan 0.000 0.481 50 K N 1.801 122.298 120.400 0.161 0.000 3.177 50 K HA -0.236 4.084 4.320 0.000 0.000 0.266 50 K C 0.217 176.788 176.600 -0.048 0.000 0.937 50 K CA 0.971 57.272 56.287 0.023 0.000 0.702 50 K CB -1.356 31.162 32.500 0.030 0.000 1.365 50 K HN 0.870 nan 8.250 nan 0.000 0.466 51 V N -3.193 116.719 119.914 -0.003 0.000 0.414 51 V HA -0.445 3.675 4.120 0.000 0.000 0.092 51 V C 1.172 177.339 176.094 0.121 0.000 2.653 51 V CA 2.658 65.007 62.300 0.081 0.000 3.769 51 V CB -1.354 30.555 31.823 0.144 0.000 1.032 51 V HN 0.832 nan 8.190 nan 0.000 1.086 52 S N -2.210 113.490 115.700 0.001 0.000 2.820 52 S HA 0.268 4.738 4.470 0.000 0.000 0.265 52 S C 0.021 174.563 174.600 -0.096 0.000 1.043 52 S CA 0.048 58.243 58.200 -0.007 0.000 1.245 52 S CB 0.319 63.524 63.200 0.008 0.000 1.187 52 S HN 0.603 nan 8.310 nan 0.000 0.673 53 N N 2.447 120.978 118.700 -0.280 0.000 2.438 53 N HA 0.362 5.102 4.740 0.000 0.000 0.282 53 N C -0.792 174.569 175.510 -0.248 0.000 1.037 53 N CA -0.278 52.520 53.050 -0.420 0.000 0.942 53 N CB 1.200 39.055 38.487 -1.053 0.000 1.136 53 N HN 0.306 nan 8.380 nan 0.000 0.481 54 R N 1.284 121.778 120.500 -0.011 0.000 2.298 54 R HA 0.186 4.526 4.340 0.000 0.000 0.310 54 R C 0.165 176.657 176.300 0.321 0.000 1.068 54 R CA -0.444 55.738 56.100 0.137 0.000 0.957 54 R CB 0.454 30.810 30.300 0.094 0.000 1.003 54 R HN 0.419 nan 8.270 nan 0.000 0.454 55 F N 1.343 121.430 119.950 0.228 0.000 2.485 55 F HA 0.038 4.565 4.527 0.000 0.000 0.327 55 F C 0.409 176.259 175.800 0.082 0.000 1.203 55 F CA -0.030 58.085 58.000 0.193 0.000 1.295 55 F CB 0.780 39.839 39.000 0.099 0.000 1.191 55 F HN 0.414 nan 8.300 nan 0.000 0.588 56 S N 2.061 117.166 115.700 -0.992 0.000 2.563 56 S HA 0.344 4.814 4.470 0.000 0.000 0.294 56 S C 0.935 175.313 174.600 -0.370 0.000 1.279 56 S CA 0.719 58.508 58.200 -0.685 0.000 1.069 56 S CB -0.124 62.538 63.200 -0.898 0.000 0.828 56 S HN 1.319 nan 8.310 nan 0.000 0.497 57 G N 1.731 110.426 108.800 -0.175 0.000 2.195 57 G HA2 -0.254 3.706 3.960 0.000 0.000 0.246 57 G HA3 -0.254 3.706 3.960 0.000 0.000 0.246 57 G C 0.115 174.987 174.900 -0.046 0.000 0.984 57 G CA -0.067 44.982 45.100 -0.085 0.000 0.633 57 G HN 0.757 nan 8.290 nan 0.000 0.525 58 V N 3.956 123.840 119.914 -0.049 0.000 2.455 58 V HA 0.411 4.531 4.120 0.000 0.000 0.273 58 V C -0.895 175.214 176.094 0.025 0.000 1.045 58 V CA -0.968 61.284 62.300 -0.080 0.000 0.976 58 V CB 1.065 32.824 31.823 -0.106 0.000 0.993 58 V HN 0.292 nan 8.190 nan 0.000 0.475 59 P HA 0.156 nan 4.420 nan 0.000 0.274 59 P C 0.097 177.528 177.300 0.218 0.000 1.237 59 P CA -0.362 62.841 63.100 0.173 0.000 0.793 59 P CB 0.656 32.480 31.700 0.208 0.000 0.977 60 D N 0.581 121.058 120.400 0.128 0.000 2.392 60 D HA -0.164 4.476 4.640 0.000 0.000 0.228 60 D C 1.195 177.546 176.300 0.085 0.000 1.003 60 D CA 0.796 54.856 54.000 0.099 0.000 0.917 60 D CB -0.523 40.308 40.800 0.053 0.000 0.890 60 D HN 0.405 nan 8.370 nan 0.000 0.532 61 R N -0.525 120.032 120.500 0.095 0.000 2.235 61 R HA 0.071 4.411 4.340 0.000 0.000 0.213 61 R C 0.030 176.239 176.300 -0.152 0.000 1.059 61 R CA 0.284 56.355 56.100 -0.047 0.000 0.997 61 R CB -0.485 29.737 30.300 -0.130 0.000 0.884 61 R HN 0.150 nan 8.270 nan 0.000 0.462 62 F N 1.846 121.782 119.950 -0.023 0.000 2.408 62 F HA 0.255 4.782 4.527 0.000 0.000 0.344 62 F C 0.438 176.209 175.800 -0.049 0.000 1.112 62 F CA -0.568 57.404 58.000 -0.046 0.000 1.096 62 F CB 1.651 40.647 39.000 -0.006 0.000 1.129 62 F HN -0.056 nan 8.300 nan 0.000 0.486 63 S N 1.582 117.316 115.700 0.057 0.000 2.548 63 S HA 0.825 5.295 4.470 0.000 0.000 0.276 63 S C -0.627 173.962 174.600 -0.018 0.000 1.129 63 S CA -0.913 57.303 58.200 0.027 0.000 0.931 63 S CB 1.529 64.729 63.200 -0.000 0.000 1.068 63 S HN 0.889 nan 8.310 nan 0.000 0.480 64 G N 0.971 109.783 108.800 0.021 0.000 2.400 64 G HA2 0.701 4.661 3.960 0.000 0.000 0.333 64 G HA3 0.701 4.661 3.960 0.000 0.000 0.333 64 G C -0.395 174.562 174.900 0.095 0.000 1.143 64 G CA -0.434 44.700 45.100 0.057 0.000 0.914 64 G HN 1.518 nan 8.290 nan 0.000 0.480 65 S N -0.221 115.569 115.700 0.149 0.000 2.671 65 S HA 0.964 5.434 4.470 0.000 0.000 0.277 65 S C -0.040 174.696 174.600 0.227 0.000 1.165 65 S CA 0.087 58.372 58.200 0.142 0.000 0.822 65 S CB 1.699 64.936 63.200 0.061 0.000 1.150 65 S HN 2.552 nan 8.310 nan 0.000 0.479 66 G N -0.071 108.807 108.800 0.131 0.000 2.353 66 G HA2 0.471 4.431 3.960 0.000 0.000 0.615 66 G HA3 0.471 4.431 3.960 0.000 0.000 0.615 66 G C -0.663 174.201 174.900 -0.060 0.000 1.280 66 G CA 0.131 45.226 45.100 -0.008 0.000 1.000 66 G HN 2.440 nan 8.290 nan 0.000 0.516 67 S N -1.617 113.819 115.700 -0.439 0.000 2.565 67 S HA 0.850 5.320 4.470 0.000 0.000 0.274 67 S C 1.029 175.378 174.600 -0.418 0.000 1.144 67 S CA 0.736 58.793 58.200 -0.239 0.000 0.849 67 S CB 1.257 64.406 63.200 -0.085 0.000 1.103 67 S HN 3.083 nan 8.310 nan 0.000 0.455 68 G N 2.048 110.798 108.800 -0.083 0.000 3.879 68 G HA2 -0.361 3.599 3.960 0.000 0.000 0.318 68 G HA3 -0.361 3.599 3.960 0.000 0.000 0.318 68 G C 0.910 175.833 174.900 0.038 0.000 1.344 68 G CA 1.557 46.646 45.100 -0.018 0.000 1.024 68 G HN 2.350 nan 8.290 nan 0.000 0.681 69 T N -1.902 112.556 114.554 -0.159 0.000 3.058 69 T HA 0.501 4.851 4.350 0.000 0.000 0.278 69 T C -0.075 174.500 174.700 -0.208 0.000 0.974 69 T CA 1.032 63.120 62.100 -0.020 0.000 0.893 69 T CB 0.680 69.560 68.868 0.020 0.000 1.138 69 T HN 0.471 nan 8.240 nan 0.000 0.529 70 D N 0.726 120.735 120.400 -0.651 0.000 2.492 70 D HA 0.626 5.266 4.640 0.000 0.000 0.248 70 D C -1.351 174.506 176.300 -0.739 0.000 1.101 70 D CA -0.304 53.424 54.000 -0.453 0.000 0.840 70 D CB 1.188 41.848 40.800 -0.234 0.000 1.209 70 D HN 0.233 nan 8.370 nan 0.000 0.524 71 F N 0.490 120.512 119.950 0.120 0.000 2.588 71 F HA 0.637 5.164 4.527 0.000 0.000 0.310 71 F C 0.046 176.016 175.800 0.283 0.000 1.082 71 F CA -0.773 57.345 58.000 0.196 0.000 0.929 71 F CB 2.504 41.633 39.000 0.217 0.000 1.254 71 F HN -0.006 nan 8.300 nan 0.000 0.455 72 T N 3.015 117.831 114.554 0.437 0.000 2.921 72 T HA 0.506 4.856 4.350 0.000 0.000 0.297 72 T C -1.656 173.044 174.700 -0.001 0.000 1.013 72 T CA -0.458 61.772 62.100 0.217 0.000 0.990 72 T CB 1.765 70.678 68.868 0.074 0.000 1.023 72 T HN 0.470 nan 8.240 nan 0.000 0.447 73 L N 3.393 124.352 121.223 -0.440 0.000 2.282 73 L HA 0.669 5.009 4.340 0.000 0.000 0.288 73 L C -0.679 175.917 176.870 -0.455 0.000 1.033 73 L CA -0.156 54.226 54.840 -0.763 0.000 0.807 73 L CB 0.668 41.697 42.059 -1.717 0.000 1.209 73 L HN 0.485 nan 8.230 nan 0.000 0.423 74 K N 6.157 126.368 120.400 -0.315 0.000 2.292 74 K HA 0.627 4.947 4.320 0.000 0.000 0.257 74 K C -1.298 175.109 176.600 -0.322 0.000 0.940 74 K CA -0.341 55.787 56.287 -0.264 0.000 0.811 74 K CB 1.842 34.240 32.500 -0.170 0.000 1.120 74 K HN 0.549 nan 8.250 nan 0.000 0.428 75 I N 2.400 122.736 120.570 -0.390 0.000 2.382 75 I HA 0.163 4.333 4.170 0.000 0.000 0.285 75 I C 0.074 175.976 176.117 -0.359 0.000 1.007 75 I CA -0.694 60.279 61.300 -0.546 0.000 1.142 75 I CB 1.755 39.338 38.000 -0.695 0.000 1.289 75 I HN 0.562 nan 8.210 nan 0.000 0.453 76 S N 5.142 120.661 115.700 -0.301 0.000 2.586 76 S HA 0.507 4.978 4.470 0.000 0.000 0.274 76 S C 0.451 174.943 174.600 -0.181 0.000 1.281 76 S CA -0.628 57.457 58.200 -0.193 0.000 1.035 76 S CB 1.042 64.161 63.200 -0.135 0.000 0.962 76 S HN 0.717 nan 8.310 nan 0.000 0.512 77 R N 0.431 120.857 120.500 -0.125 0.000 3.127 77 R HA -0.108 4.232 4.340 0.000 0.000 0.247 77 R C -0.584 175.655 176.300 -0.100 0.000 0.896 77 R CA 0.332 56.377 56.100 -0.092 0.000 0.624 77 R CB -2.030 28.230 30.300 -0.067 0.000 1.154 77 R HN 0.596 nan 8.270 nan 0.000 0.474 78 V N 2.186 122.033 119.914 -0.111 0.000 2.644 78 V HA -0.124 3.996 4.120 0.000 0.000 0.305 78 V C 1.173 177.247 176.094 -0.032 0.000 1.053 78 V CA 1.019 63.265 62.300 -0.090 0.000 1.186 78 V CB 0.491 32.270 31.823 -0.074 0.000 0.895 78 V HN 0.314 nan 8.190 nan 0.000 0.490 79 E N 3.578 123.780 120.200 0.004 0.000 2.249 79 E HA 0.559 4.909 4.350 0.000 0.000 0.263 79 E C 0.999 177.632 176.600 0.055 0.000 0.950 79 E CA -0.270 56.148 56.400 0.030 0.000 0.827 79 E CB 1.765 31.494 29.700 0.048 0.000 1.220 79 E HN 0.539 nan 8.360 nan 0.000 0.411 80 A N 1.693 124.538 122.820 0.042 0.000 1.892 80 A HA -0.277 4.043 4.320 0.000 0.000 0.218 80 A C 1.860 179.485 177.584 0.067 0.000 1.188 80 A CA 2.218 54.281 52.037 0.044 0.000 0.631 80 A CB -0.865 18.150 19.000 0.025 0.000 0.822 80 A HN 0.773 nan 8.150 nan 0.000 0.447 81 E N -0.484 119.762 120.200 0.075 0.000 2.396 81 E HA -0.222 4.128 4.350 0.000 0.000 0.200 81 E C 0.309 176.992 176.600 0.139 0.000 1.023 81 E CA 1.290 57.744 56.400 0.090 0.000 0.857 81 E CB -0.423 29.327 29.700 0.085 0.000 0.775 81 E HN 0.557 nan 8.360 nan 0.000 0.525 82 D N 0.887 121.400 120.400 0.188 0.000 2.348 82 D HA 0.107 4.747 4.640 0.000 0.000 0.211 82 D C 0.574 177.051 176.300 0.295 0.000 0.998 82 D CA 0.242 54.432 54.000 0.317 0.000 0.873 82 D CB 0.116 41.106 40.800 0.317 0.000 0.925 82 D HN 0.201 nan 8.370 nan 0.000 0.524 83 L N 0.348 121.679 121.223 0.180 0.000 2.380 83 L HA 0.484 4.824 4.340 0.000 0.000 0.273 83 L C 1.199 178.132 176.870 0.104 0.000 1.138 83 L CA 0.089 55.028 54.840 0.164 0.000 0.832 83 L CB 1.126 43.249 42.059 0.106 0.000 1.124 83 L HN 0.039 nan 8.230 nan 0.000 0.454 84 G N 1.814 110.676 108.800 0.103 0.000 2.351 84 G HA2 0.254 4.214 3.960 0.000 0.000 0.279 84 G HA3 0.254 4.214 3.960 0.000 0.000 0.279 84 G C -1.857 173.039 174.900 -0.007 0.000 1.297 84 G CA -0.778 44.325 45.100 0.005 0.000 0.886 84 G HN 0.294 nan 8.290 nan 0.000 0.493 85 V N 0.835 120.693 119.914 -0.093 0.000 2.398 85 V HA 0.558 4.678 4.120 0.000 0.000 0.286 85 V C -0.977 174.966 176.094 -0.250 0.000 1.026 85 V CA -0.551 61.676 62.300 -0.121 0.000 0.868 85 V CB 0.931 32.667 31.823 -0.145 0.000 0.982 85 V HN 0.546 nan 8.190 nan 0.000 0.443 86 Y N 4.223 124.473 120.300 -0.083 0.000 2.320 86 Y HA 0.587 5.137 4.550 0.000 0.000 0.334 86 Y C -0.421 175.480 175.900 0.001 0.000 1.055 86 Y CA -0.334 57.828 58.100 0.103 0.000 1.143 86 Y CB 1.261 39.851 38.460 0.217 0.000 1.193 86 Y HN 0.532 nan 8.280 nan 0.000 0.477 87 Y N 2.118 122.728 120.300 0.517 0.000 2.350 87 Y HA 0.448 4.998 4.550 0.000 0.000 0.338 87 Y C 0.242 176.366 175.900 0.372 0.000 0.961 87 Y CA -1.460 56.897 58.100 0.428 0.000 1.100 87 Y CB 1.086 39.773 38.460 0.379 0.000 1.179 87 Y HN 0.764 nan 8.280 nan 0.000 0.454 88 c N 1.961 120.637 118.600 0.126 0.000 2.403 88 c HA 0.849 5.419 4.570 0.000 0.000 0.361 88 c C -0.572 173.539 174.090 0.035 0.000 1.274 88 c CA -0.994 55.068 56.329 -0.445 0.000 2.433 88 c CB 0.536 42.339 42.510 -1.179 0.000 2.323 88 c HN 0.840 nan 8.230 nan 0.000 0.614 89 F N 1.380 121.131 119.950 -0.331 0.000 2.690 89 F HA 0.528 5.055 4.527 0.000 0.000 0.311 89 F C -1.478 174.115 175.800 -0.345 0.000 1.111 89 F CA -0.433 57.352 58.000 -0.359 0.000 1.003 89 F CB 1.334 40.078 39.000 -0.426 0.000 1.283 89 F HN 0.874 nan 8.300 nan 0.000 0.442 90 Q N 3.398 122.458 119.800 -1.233 0.000 2.331 90 Q HA 0.655 4.995 4.340 0.000 0.000 0.267 90 Q C -0.394 174.720 176.000 -1.477 0.000 1.006 90 Q CA -0.508 54.687 55.803 -1.013 0.000 0.818 90 Q CB 1.835 30.254 28.738 -0.531 0.000 1.276 90 Q HN 0.902 nan 8.270 nan 0.000 0.450 91 G N 1.501 109.788 108.800 -0.855 0.000 3.605 91 G HA2 0.124 4.084 3.960 0.000 0.000 0.277 91 G HA3 0.124 4.084 3.960 0.000 0.000 0.277 91 G C 0.274 175.029 174.900 -0.241 0.000 1.093 91 G CA -0.101 44.739 45.100 -0.434 0.000 0.821 91 G HN 0.591 nan 8.290 nan 0.000 0.532 92 S N 0.088 115.623 115.700 -0.275 0.000 2.404 92 S HA 0.119 4.589 4.470 0.000 0.000 0.223 92 S C 0.496 174.787 174.600 -0.515 0.000 1.040 92 S CA 0.316 58.318 58.200 -0.332 0.000 0.957 92 S CB 0.062 62.974 63.200 -0.479 0.000 0.826 92 S HN 0.466 nan 8.310 nan 0.000 0.491 93 H N 0.433 119.449 119.070 -0.090 0.000 2.529 93 H HA 0.430 4.986 4.556 0.000 0.000 0.348 93 H C -0.844 174.434 175.328 -0.083 0.000 1.079 93 H CA -0.663 55.344 56.048 -0.069 0.000 1.198 93 H CB 1.148 30.875 29.762 -0.058 0.000 1.521 93 H HN -0.062 nan 8.280 nan 0.000 0.514 94 V N 5.729 125.677 119.914 0.058 0.000 2.555 94 V HA 0.088 4.208 4.120 0.000 0.000 0.286 94 V C -1.446 174.661 176.094 0.023 0.000 1.044 94 V CA -1.080 61.231 62.300 0.019 0.000 1.026 94 V CB 0.565 32.396 31.823 0.013 0.000 0.981 94 V HN 0.650 nan 8.190 nan 0.000 0.480 95 P HA 0.302 nan 4.420 nan 0.000 0.275 95 P C -0.620 176.667 177.300 -0.021 0.000 1.227 95 P CA -0.427 62.677 63.100 0.006 0.000 0.781 95 P CB 0.715 32.425 31.700 0.016 0.000 0.906 96 L N 2.300 123.506 121.223 -0.029 0.000 2.426 96 L HA 0.342 4.682 4.340 0.000 0.000 0.271 96 L C 1.035 177.851 176.870 -0.091 0.000 1.169 96 L CA 0.098 54.862 54.840 -0.127 0.000 0.836 96 L CB 0.140 42.198 42.059 -0.001 0.000 1.112 96 L HN 0.540 nan 8.230 nan 0.000 0.465 97 T N -1.175 113.205 114.554 -0.289 0.000 2.912 97 T HA 0.628 4.978 4.350 0.000 0.000 0.299 97 T C -0.698 173.896 174.700 -0.177 0.000 1.052 97 T CA -0.707 61.328 62.100 -0.108 0.000 0.996 97 T CB 1.359 70.196 68.868 -0.051 0.000 1.070 97 T HN 0.142 nan 8.240 nan 0.000 0.465 98 F N 0.866 120.902 119.950 0.144 0.000 2.432 98 F HA 0.680 5.207 4.527 0.000 0.000 0.329 98 F C 1.399 177.275 175.800 0.127 0.000 1.076 98 F CA -0.375 57.733 58.000 0.179 0.000 1.018 98 F CB 1.323 40.382 39.000 0.097 0.000 1.201 98 F HN 0.998 nan 8.300 nan 0.000 0.489 99 G N 0.214 109.220 108.800 0.343 0.000 2.634 99 G HA2 0.380 4.341 3.960 0.000 0.000 0.255 99 G HA3 0.380 4.341 3.960 0.000 0.000 0.255 99 G C 0.650 175.777 174.900 0.378 0.000 1.205 99 G CA -0.107 45.156 45.100 0.271 0.000 0.884 99 G HN 0.891 nan 8.290 nan 0.000 0.549 100 A N -0.790 122.187 122.820 0.262 0.000 2.119 100 A HA 0.513 4.833 4.320 0.000 0.000 0.217 100 A C 1.458 179.181 177.584 0.233 0.000 1.153 100 A CA 1.530 53.714 52.037 0.245 0.000 0.692 100 A CB -0.751 18.337 19.000 0.147 0.000 0.799 100 A HN 2.541 nan 8.150 nan 0.000 0.458 101 G N -2.584 106.278 108.800 0.102 0.000 2.770 101 G HA2 0.206 4.166 3.960 0.000 0.000 0.686 101 G HA3 0.206 4.166 3.960 0.000 0.000 0.686 101 G C -0.609 174.247 174.900 -0.073 0.000 1.180 101 G CA -0.378 44.548 45.100 -0.290 0.000 0.767 101 G HN 0.563 nan 8.290 nan 0.000 0.646 102 T N 1.727 116.259 114.554 -0.037 0.000 2.809 102 T HA 0.524 4.874 4.350 0.000 0.000 0.284 102 T C 0.206 174.959 174.700 0.089 0.000 0.992 102 T CA -0.585 61.558 62.100 0.071 0.000 0.957 102 T CB 1.607 70.563 68.868 0.147 0.000 0.942 102 T HN 0.707 nan 8.240 nan 0.000 0.439 103 K N 3.691 124.132 120.400 0.068 0.000 2.284 103 K HA 0.406 4.726 4.320 0.000 0.000 0.287 103 K C -0.646 176.038 176.600 0.140 0.000 1.081 103 K CA -0.722 55.623 56.287 0.097 0.000 0.910 103 K CB 0.317 32.857 32.500 0.067 0.000 1.088 103 K HN 0.338 nan 8.250 nan 0.000 0.478 104 L N 5.789 127.140 121.223 0.214 0.000 2.260 104 L HA 0.190 4.530 4.340 0.000 0.000 0.289 104 L C -0.006 176.964 176.870 0.167 0.000 1.057 104 L CA 0.719 55.675 54.840 0.194 0.000 0.811 104 L CB 0.461 42.693 42.059 0.289 0.000 1.184 104 L HN 0.902 nan 8.230 nan 0.000 0.429 105 E N 3.548 123.835 120.200 0.146 0.000 4.381 105 E HA 0.484 4.834 4.350 0.000 0.000 0.212 105 E C -0.818 175.863 176.600 0.135 0.000 1.112 105 E CA -0.919 55.578 56.400 0.161 0.000 0.938 105 E CB 0.823 30.669 29.700 0.244 0.000 2.387 105 E HN 0.276 nan 8.360 nan 0.000 0.486 106 K N 0.116 120.519 120.400 0.005 0.000 2.422 106 K HA 0.517 4.837 4.320 0.000 0.000 0.251 106 K C -1.200 175.230 176.600 -0.284 0.000 0.933 106 K CA -0.743 55.508 56.287 -0.059 0.000 0.798 106 K CB 2.269 34.775 32.500 0.010 0.000 1.238 106 K HN 0.445 nan 8.250 nan 0.000 0.428 107 R N 0.220 120.360 120.500 -0.600 0.000 2.781 107 R HA 0.667 5.008 4.340 0.000 0.000 0.269 107 R C -1.371 174.727 176.300 -0.335 0.000 1.025 107 R CA -0.923 54.897 56.100 -0.466 0.000 0.914 107 R CB 0.503 30.493 30.300 -0.515 0.000 1.236 107 R HN 0.515 nan 8.270 nan 0.000 0.465 108 A N 0.996 123.727 122.820 -0.149 0.000 2.520 108 A HA 0.203 4.523 4.320 0.000 0.000 0.235 108 A C -0.604 177.020 177.584 0.067 0.000 1.065 108 A CA 0.082 52.105 52.037 -0.023 0.000 0.764 108 A CB -0.342 18.656 19.000 -0.004 0.000 1.002 108 A HN 0.698 nan 8.150 nan 0.000 0.502 109 D N 0.350 120.837 120.400 0.145 0.000 2.506 109 D HA 0.415 5.055 4.640 0.000 0.000 0.234 109 D C 0.184 176.610 176.300 0.210 0.000 1.143 109 D CA 1.799 55.926 54.000 0.211 0.000 0.871 109 D CB 0.635 41.499 40.800 0.107 0.000 1.190 109 D HN 0.792 nan 8.370 nan 0.000 0.459 110 A N 1.294 124.306 122.820 0.320 0.000 2.422 110 A HA 0.725 5.045 4.320 0.000 0.000 0.302 110 A C -0.682 177.140 177.584 0.397 0.000 1.041 110 A CA -0.680 51.538 52.037 0.303 0.000 0.708 110 A CB 1.559 20.730 19.000 0.285 0.000 1.257 110 A HN 0.551 nan 8.150 nan 0.000 0.414 111 A N 3.606 126.590 122.820 0.273 0.000 2.331 111 A HA 0.769 5.089 4.320 0.000 0.000 0.283 111 A C -2.328 175.370 177.584 0.190 0.000 1.142 111 A CA -1.556 50.615 52.037 0.224 0.000 0.812 111 A CB -0.211 18.873 19.000 0.139 0.000 1.074 111 A HN 0.610 nan 8.150 nan 0.000 0.497 112 P HA 0.107 nan 4.420 nan 0.000 0.268 112 P C -0.353 177.004 177.300 0.094 0.000 1.205 112 P CA 0.232 63.416 63.100 0.140 0.000 0.771 112 P CB 0.377 32.046 31.700 -0.052 0.000 0.858 113 T N 2.677 117.305 114.554 0.123 0.000 2.739 113 T HA 0.247 4.597 4.350 0.000 0.000 0.298 113 T C 0.282 175.040 174.700 0.097 0.000 0.929 113 T CA -0.194 61.961 62.100 0.092 0.000 1.014 113 T CB -0.040 68.885 68.868 0.094 0.000 0.914 113 T HN 0.087 nan 8.240 nan 0.000 0.509 114 V N 3.829 123.772 119.914 0.048 0.000 2.427 114 V HA 0.548 4.668 4.120 0.000 0.000 0.286 114 V C 0.162 176.268 176.094 0.019 0.000 1.034 114 V CA -0.577 61.738 62.300 0.024 0.000 0.893 114 V CB 1.735 33.525 31.823 -0.055 0.000 0.982 114 V HN 0.875 nan 8.190 nan 0.000 0.452 115 S N 4.944 120.675 115.700 0.052 0.000 2.614 115 S HA 0.622 5.092 4.470 0.000 0.000 0.288 115 S C -0.651 173.825 174.600 -0.206 0.000 1.137 115 S CA -0.356 57.808 58.200 -0.059 0.000 0.992 115 S CB 1.709 64.999 63.200 0.150 0.000 1.026 115 S HN 0.672 nan 8.310 nan 0.000 0.486 116 I N 3.062 123.396 120.570 -0.393 0.000 2.460 116 I HA 0.660 4.830 4.170 0.000 0.000 0.298 116 I C -1.789 173.974 176.117 -0.591 0.000 0.989 116 I CA -0.999 60.147 61.300 -0.257 0.000 1.173 116 I CB 0.809 38.823 38.000 0.022 0.000 1.338 116 I HN 0.562 nan 8.210 nan 0.000 0.456 117 F N 6.846 126.836 119.950 0.066 0.000 2.579 117 F HA 0.494 5.021 4.527 0.000 0.000 0.325 117 F C -2.308 173.422 175.800 -0.116 0.000 1.162 117 F CA -2.006 55.957 58.000 -0.061 0.000 0.946 117 F CB 1.296 40.246 39.000 -0.082 0.000 1.211 117 F HN 0.271 nan 8.300 nan 0.000 0.447 118 P HA 0.198 nan 4.420 nan 0.000 0.273 118 P C -2.562 174.607 177.300 -0.218 0.000 1.250 118 P CA -1.127 61.733 63.100 -0.399 0.000 0.793 118 P CB 0.005 31.227 31.700 -0.797 0.000 1.011 119 P HA 0.043 nan 4.420 nan 0.000 0.269 119 P C -0.185 177.004 177.300 -0.186 0.000 1.215 119 P CA 0.090 63.011 63.100 -0.297 0.000 0.780 119 P CB 0.113 31.516 31.700 -0.494 0.000 0.898 120 S N 0.390 116.011 115.700 -0.133 0.000 2.603 120 S HA 0.139 4.609 4.470 0.000 0.000 0.268 120 S C 1.210 175.766 174.600 -0.074 0.000 1.317 120 S CA -0.312 57.837 58.200 -0.085 0.000 1.012 120 S CB 0.403 63.561 63.200 -0.069 0.000 0.926 120 S HN 0.331 nan 8.310 nan 0.000 0.539 121 S N 1.398 117.071 115.700 -0.046 0.000 2.382 121 S HA -0.129 4.341 4.470 0.000 0.000 0.228 121 S C 1.696 176.277 174.600 -0.031 0.000 1.027 121 S CA 1.619 59.801 58.200 -0.029 0.000 0.991 121 S CB -0.596 62.595 63.200 -0.016 0.000 0.823 121 S HN 0.832 nan 8.310 nan 0.000 0.469 122 E N 1.446 121.625 120.200 -0.035 0.000 2.070 122 E HA -0.209 4.141 4.350 0.000 0.000 0.197 122 E C 2.177 178.752 176.600 -0.041 0.000 1.004 122 E CA 1.300 57.680 56.400 -0.033 0.000 0.805 122 E CB -0.252 29.428 29.700 -0.033 0.000 0.744 122 E HN 0.550 nan 8.360 nan 0.000 0.451 123 Q N 0.059 119.824 119.800 -0.058 0.000 2.079 123 Q HA -0.130 4.210 4.340 0.000 0.000 0.200 123 Q C 2.162 178.123 176.000 -0.065 0.000 0.974 123 Q CA 0.970 56.731 55.803 -0.069 0.000 0.840 123 Q CB -0.047 28.631 28.738 -0.100 0.000 0.898 123 Q HN 0.297 nan 8.270 nan 0.000 0.430 124 L N 0.125 121.309 121.223 -0.066 0.000 2.046 124 L HA -0.187 4.153 4.340 0.000 0.000 0.208 124 L C 2.810 179.671 176.870 -0.015 0.000 1.077 124 L CA 1.735 56.551 54.840 -0.040 0.000 0.747 124 L CB -0.756 41.291 42.059 -0.021 0.000 0.896 124 L HN 0.408 nan 8.230 nan 0.000 0.432 125 T N -3.107 111.439 114.554 -0.015 0.000 2.929 125 T HA -0.124 4.226 4.350 0.000 0.000 0.271 125 T C 1.709 176.403 174.700 -0.010 0.000 1.085 125 T CA 1.599 63.694 62.100 -0.008 0.000 1.125 125 T CB -0.146 68.719 68.868 -0.006 0.000 0.874 125 T HN 0.214 nan 8.240 nan 0.000 0.494 126 S N -0.008 115.682 115.700 -0.018 0.000 2.593 126 S HA 0.416 4.886 4.470 0.000 0.000 0.217 126 S C 1.550 176.140 174.600 -0.017 0.000 0.966 126 S CA 0.387 58.577 58.200 -0.018 0.000 0.914 126 S CB -0.233 62.953 63.200 -0.023 0.000 0.776 126 S HN 1.023 nan 8.310 nan 0.000 0.523 127 G N 0.912 109.704 108.800 -0.014 0.000 2.132 127 G HA2 -0.141 3.819 3.960 0.000 0.000 0.234 127 G HA3 -0.141 3.819 3.960 0.000 0.000 0.234 127 G C 0.184 175.075 174.900 -0.016 0.000 0.989 127 G CA -0.219 44.877 45.100 -0.007 0.000 0.676 127 G HN 0.810 nan 8.290 nan 0.000 0.522 128 G N -1.169 107.609 108.800 -0.038 0.000 2.537 128 G HA2 0.961 4.921 3.960 0.000 0.000 0.323 128 G HA3 0.961 4.921 3.960 0.000 0.000 0.323 128 G C -0.427 174.406 174.900 -0.111 0.000 1.207 128 G CA -0.150 44.913 45.100 -0.061 0.000 0.976 128 G HN 1.692 nan 8.290 nan 0.000 0.487 129 A N 0.027 122.755 122.820 -0.153 0.000 2.429 129 A HA 0.739 5.059 4.320 0.000 0.000 0.289 129 A C -0.574 176.843 177.584 -0.279 0.000 1.043 129 A CA -0.436 51.417 52.037 -0.306 0.000 0.722 129 A CB 1.504 20.262 19.000 -0.403 0.000 1.243 129 A HN 0.822 nan 8.150 nan 0.000 0.415 130 S N 0.794 116.319 115.700 -0.292 0.000 2.532 130 S HA 0.619 5.089 4.470 0.000 0.000 0.299 130 S C -0.552 173.898 174.600 -0.250 0.000 1.105 130 S CA -0.476 57.579 58.200 -0.240 0.000 1.018 130 S CB 1.651 64.751 63.200 -0.167 0.000 1.021 130 S HN 0.758 nan 8.310 nan 0.000 0.483 131 V N 3.721 123.484 119.914 -0.251 0.000 2.370 131 V HA 0.529 4.649 4.120 0.000 0.000 0.283 131 V C -0.273 175.822 176.094 0.002 0.000 1.023 131 V CA -0.635 61.602 62.300 -0.106 0.000 0.857 131 V CB 1.373 33.132 31.823 -0.107 0.000 0.985 131 V HN 0.648 nan 8.190 nan 0.000 0.443 132 V N 3.864 123.868 119.914 0.149 0.000 2.513 132 V HA 0.492 4.612 4.120 0.000 0.000 0.299 132 V C -0.267 175.939 176.094 0.186 0.000 1.035 132 V CA -0.458 61.888 62.300 0.078 0.000 0.889 132 V CB 1.877 33.582 31.823 -0.197 0.000 0.988 132 V HN 1.010 nan 8.190 nan 0.000 0.440 133 c N 6.033 124.685 118.600 0.086 0.000 2.397 133 c HA 0.715 5.285 4.570 0.000 0.000 0.325 133 c C -0.864 173.147 174.090 -0.132 0.000 1.201 133 c CA -0.721 55.589 56.329 -0.032 0.000 1.377 133 c CB 0.007 42.431 42.510 -0.144 0.000 2.038 133 c HN 0.674 nan 8.230 nan 0.000 0.457 134 F N 6.129 126.190 119.950 0.185 0.000 2.410 134 F HA 0.613 5.140 4.527 0.000 0.000 0.349 134 F C 0.003 175.844 175.800 0.067 0.000 1.117 134 F CA -0.856 57.220 58.000 0.127 0.000 1.104 134 F CB 1.084 40.192 39.000 0.181 0.000 1.122 134 F HN 0.246 nan 8.300 nan 0.000 0.483 135 L N 5.040 126.406 121.223 0.239 0.000 2.301 135 L HA 0.405 4.745 4.340 0.000 0.000 0.278 135 L C -0.501 176.598 176.870 0.380 0.000 1.022 135 L CA -0.429 54.513 54.840 0.169 0.000 0.854 135 L CB 0.338 42.362 42.059 -0.059 0.000 1.226 135 L HN 0.430 nan 8.230 nan 0.000 0.429 136 N N 2.202 121.095 118.700 0.322 0.000 2.361 136 N HA 0.368 5.108 4.740 0.000 0.000 0.302 136 N C -0.307 175.353 175.510 0.251 0.000 1.074 136 N CA -0.791 52.411 53.050 0.254 0.000 0.850 136 N CB 1.272 39.841 38.487 0.136 0.000 1.228 136 N HN 0.382 nan 8.380 nan 0.000 0.491 137 N N -0.190 118.579 118.700 0.115 0.000 2.708 137 N HA -0.212 4.528 4.740 0.000 0.000 0.255 137 N C -1.280 174.341 175.510 0.185 0.000 1.046 137 N CA 0.662 53.755 53.050 0.072 0.000 0.715 137 N CB -1.599 36.929 38.487 0.069 0.000 0.895 137 N HN 0.483 nan 8.380 nan 0.000 0.545 138 F N -2.140 117.932 119.950 0.203 0.000 2.575 138 F HA 0.844 5.372 4.527 0.000 0.000 0.330 138 F C -0.305 175.767 175.800 0.455 0.000 1.056 138 F CA -1.460 56.702 58.000 0.270 0.000 0.964 138 F CB 1.289 40.356 39.000 0.111 0.000 1.258 138 F HN 0.007 nan 8.300 nan 0.000 0.484 139 Y N 2.007 122.677 120.300 0.617 0.000 2.482 139 Y HA 0.535 5.085 4.550 0.000 0.000 0.334 139 Y C -2.909 173.197 175.900 0.344 0.000 1.091 139 Y CA -2.272 56.109 58.100 0.468 0.000 1.027 139 Y CB 2.583 41.191 38.460 0.246 0.000 1.306 139 Y HN 0.503 nan 8.280 nan 0.000 0.446 140 P HA 0.201 nan 4.420 nan 0.000 0.282 140 P C -0.333 176.925 177.300 -0.070 0.000 1.287 140 P CA -0.276 62.339 63.100 -0.808 0.000 0.792 140 P CB 1.153 32.459 31.700 -0.656 0.000 1.163 141 K N 0.014 120.154 120.400 -0.433 0.000 2.103 141 K HA -0.163 4.157 4.320 0.000 0.000 0.207 141 K C 0.005 176.658 176.600 0.087 0.000 1.048 141 K CA 1.888 57.888 56.287 -0.479 0.000 0.930 141 K CB -1.176 30.605 32.500 -1.199 0.000 0.716 141 K HN 0.353 nan 8.250 nan 0.000 0.444 142 D N 1.484 121.888 120.400 0.007 0.000 2.688 142 D HA 0.161 4.801 4.640 0.000 0.000 0.228 142 D C -0.186 176.218 176.300 0.174 0.000 1.116 142 D CA -0.214 53.821 54.000 0.058 0.000 1.023 142 D CB -0.079 40.697 40.800 -0.042 0.000 1.100 142 D HN 0.261 nan 8.370 nan 0.000 0.487 143 I N 0.480 121.160 120.570 0.183 0.000 2.764 143 I HA 0.346 4.516 4.170 0.000 0.000 0.294 143 I C 0.404 176.515 176.117 -0.010 0.000 1.045 143 I CA -0.210 61.042 61.300 -0.080 0.000 1.340 143 I CB 0.736 38.238 38.000 -0.830 0.000 1.436 143 I HN 0.417 nan 8.210 nan 0.000 0.567 144 N N 5.442 124.106 118.700 -0.061 0.000 2.362 144 N HA 0.608 5.348 4.740 0.000 0.000 0.298 144 N C -1.234 174.221 175.510 -0.091 0.000 1.048 144 N CA -0.509 52.528 53.050 -0.022 0.000 0.858 144 N CB 2.112 40.598 38.487 -0.002 0.000 1.218 144 N HN 0.441 nan 8.380 nan 0.000 0.488 145 V N 1.557 121.434 119.914 -0.061 0.000 2.487 145 V HA 0.762 4.882 4.120 0.000 0.000 0.298 145 V C -0.479 175.561 176.094 -0.090 0.000 1.028 145 V CA -0.589 61.631 62.300 -0.135 0.000 0.860 145 V CB 1.185 32.908 31.823 -0.168 0.000 0.991 145 V HN 1.058 nan 8.190 nan 0.000 0.427 146 K N 4.848 125.153 120.400 -0.158 0.000 2.375 146 K HA 0.613 4.933 4.320 0.000 0.000 0.249 146 K C -1.706 174.776 176.600 -0.198 0.000 0.942 146 K CA -0.737 55.499 56.287 -0.086 0.000 0.806 146 K CB 1.682 34.166 32.500 -0.026 0.000 1.227 146 K HN 0.505 nan 8.250 nan 0.000 0.430 147 W N 2.152 123.434 121.300 -0.030 0.000 2.469 147 W HA 0.437 5.097 4.660 0.000 0.000 0.320 147 W C -0.334 176.151 176.519 -0.057 0.000 1.086 147 W CA -0.424 56.902 57.345 -0.031 0.000 1.211 147 W CB 1.794 31.249 29.460 -0.008 0.000 1.298 147 W HN 0.377 nan 8.180 nan 0.000 0.525 148 K N 3.742 124.232 120.400 0.150 0.000 2.316 148 K HA 0.634 4.954 4.320 0.000 0.000 0.251 148 K C -1.056 175.516 176.600 -0.047 0.000 0.934 148 K CA -0.918 55.381 56.287 0.021 0.000 0.802 148 K CB 2.177 34.648 32.500 -0.047 0.000 1.171 148 K HN 0.337 nan 8.250 nan 0.000 0.426 149 I N 2.574 123.041 120.570 -0.172 0.000 2.411 149 I HA 0.110 4.280 4.170 0.000 0.000 0.284 149 I C -0.676 175.220 176.117 -0.368 0.000 1.012 149 I CA -0.416 60.633 61.300 -0.418 0.000 1.119 149 I CB 1.507 39.203 38.000 -0.508 0.000 1.261 149 I HN 0.641 nan 8.210 nan 0.000 0.448 150 D N 5.462 125.663 120.400 -0.331 0.000 2.723 150 D HA -0.193 4.447 4.640 0.000 0.000 0.236 150 D C 1.181 177.407 176.300 -0.122 0.000 1.138 150 D CA 1.753 55.647 54.000 -0.177 0.000 0.676 150 D CB -0.747 40.018 40.800 -0.059 0.000 1.069 150 D HN 1.128 nan 8.370 nan 0.000 0.430 151 G N -1.473 107.253 108.800 -0.123 0.000 2.320 151 G HA2 -0.334 3.626 3.960 0.000 0.000 0.242 151 G HA3 -0.334 3.626 3.960 0.000 0.000 0.242 151 G C 0.495 175.350 174.900 -0.074 0.000 1.033 151 G CA 0.454 45.504 45.100 -0.083 0.000 0.620 151 G HN 0.608 nan 8.290 nan 0.000 0.517 152 S N 1.685 117.330 115.700 -0.092 0.000 2.448 152 S HA 0.427 4.897 4.470 0.000 0.000 0.279 152 S C 0.318 174.878 174.600 -0.065 0.000 1.195 152 S CA -0.274 57.881 58.200 -0.076 0.000 1.051 152 S CB 1.494 64.640 63.200 -0.089 0.000 0.948 152 S HN 0.507 nan 8.310 nan 0.000 0.493 153 E N 2.997 123.178 120.200 -0.032 0.000 2.414 153 E HA 0.036 4.386 4.350 0.000 0.000 0.263 153 E C -0.041 176.562 176.600 0.006 0.000 1.000 153 E CA 0.131 56.531 56.400 0.001 0.000 0.914 153 E CB 0.503 30.207 29.700 0.006 0.000 0.948 153 E HN 0.411 nan 8.360 nan 0.000 0.444 154 R N 3.012 123.540 120.500 0.046 0.000 2.575 154 R HA 0.109 4.449 4.340 0.000 0.000 0.293 154 R C 0.129 176.467 176.300 0.063 0.000 0.983 154 R CA -0.187 55.930 56.100 0.028 0.000 0.887 154 R CB 1.206 31.497 30.300 -0.016 0.000 1.184 154 R HN 0.738 nan 8.270 nan 0.000 0.445 155 Q N 1.118 120.940 119.800 0.037 0.000 2.316 155 Q HA 0.192 4.532 4.340 0.000 0.000 0.235 155 Q C -0.150 175.864 176.000 0.023 0.000 0.863 155 Q CA -0.294 55.539 55.803 0.049 0.000 0.939 155 Q CB 0.618 29.384 28.738 0.047 0.000 1.108 155 Q HN 0.296 nan 8.270 nan 0.000 0.522 156 N N 0.886 119.585 118.700 -0.001 0.000 2.524 156 N HA 0.336 5.076 4.740 0.000 0.000 0.283 156 N C 0.527 176.011 175.510 -0.044 0.000 1.142 156 N CA 1.318 54.361 53.050 -0.013 0.000 0.984 156 N CB 1.220 39.701 38.487 -0.009 0.000 1.155 156 N HN 0.353 nan 8.380 nan 0.000 0.467 157 G N -0.008 108.768 108.800 -0.041 0.000 2.155 157 G HA2 -0.233 3.727 3.960 0.000 0.000 0.257 157 G HA3 -0.233 3.727 3.960 0.000 0.000 0.257 157 G C -0.363 174.471 174.900 -0.110 0.000 0.983 157 G CA 0.365 45.424 45.100 -0.069 0.000 0.676 157 G HN 0.451 nan 8.290 nan 0.000 0.528 158 V N 1.420 121.283 119.914 -0.084 0.000 2.383 158 V HA 0.613 4.734 4.120 0.000 0.000 0.275 158 V C 0.618 176.711 176.094 -0.002 0.000 1.036 158 V CA -0.403 61.847 62.300 -0.083 0.000 0.889 158 V CB 1.524 33.337 31.823 -0.016 0.000 0.985 158 V HN 0.300 nan 8.190 nan 0.000 0.459 159 L N 5.509 126.729 121.223 -0.005 0.000 2.333 159 L HA 0.618 4.958 4.340 0.000 0.000 0.280 159 L C -0.399 176.493 176.870 0.037 0.000 1.004 159 L CA -0.514 54.344 54.840 0.031 0.000 0.820 159 L CB 1.879 43.947 42.059 0.014 0.000 1.247 159 L HN 0.557 nan 8.230 nan 0.000 0.416 160 N N 1.237 119.971 118.700 0.057 0.000 2.384 160 N HA 0.579 5.319 4.740 0.000 0.000 0.301 160 N C -1.094 174.407 175.510 -0.014 0.000 1.133 160 N CA -0.451 52.562 53.050 -0.061 0.000 0.853 160 N CB 2.299 40.684 38.487 -0.169 0.000 1.241 160 N HN 0.446 nan 8.380 nan 0.000 0.502 161 S N 0.295 115.893 115.700 -0.169 0.000 2.536 161 S HA 0.596 5.066 4.470 0.000 0.000 0.271 161 S C -1.846 172.729 174.600 -0.042 0.000 1.134 161 S CA -0.720 57.511 58.200 0.052 0.000 0.897 161 S CB 0.735 63.987 63.200 0.086 0.000 1.094 161 S HN 0.409 nan 8.310 nan 0.000 0.473 162 W N 3.135 124.514 121.300 0.133 0.000 2.666 162 W HA 0.354 5.014 4.660 0.000 0.000 0.334 162 W C 0.448 177.047 176.519 0.133 0.000 1.051 162 W CA -0.691 56.746 57.345 0.153 0.000 1.224 162 W CB 1.885 31.430 29.460 0.142 0.000 1.405 162 W HN 0.812 nan 8.180 nan 0.000 0.513 163 T N -0.901 113.854 114.554 0.335 0.000 2.828 163 T HA 0.148 4.499 4.350 0.000 0.000 0.290 163 T C 0.120 174.989 174.700 0.281 0.000 1.019 163 T CA -0.603 61.632 62.100 0.226 0.000 1.031 163 T CB 1.285 70.222 68.868 0.115 0.000 1.001 163 T HN 0.179 nan 8.240 nan 0.000 0.531 164 D N 0.588 121.091 120.400 0.171 0.000 2.371 164 D HA 0.101 4.742 4.640 0.000 0.000 0.242 164 D C 0.411 176.697 176.300 -0.022 0.000 1.218 164 D CA -0.246 53.840 54.000 0.143 0.000 0.945 164 D CB 0.405 41.253 40.800 0.080 0.000 1.137 164 D HN 0.677 nan 8.370 nan 0.000 0.464 165 Q N 0.844 120.533 119.800 -0.185 0.000 2.286 165 Q HA -0.063 4.277 4.340 0.000 0.000 0.290 165 Q C -0.147 175.695 176.000 -0.263 0.000 1.049 165 Q CA 0.173 55.648 55.803 -0.547 0.000 0.923 165 Q CB 0.551 29.013 28.738 -0.461 0.000 1.183 165 Q HN 0.314 nan 8.270 nan 0.000 0.383 166 D N 1.668 121.910 120.400 -0.264 0.000 2.424 166 D HA -0.050 4.590 4.640 0.000 0.000 0.244 166 D C 0.657 176.891 176.300 -0.110 0.000 1.134 166 D CA 0.381 54.295 54.000 -0.143 0.000 0.881 166 D CB 1.053 41.779 40.800 -0.123 0.000 1.191 166 D HN 0.726 nan 8.370 nan 0.000 0.445 167 S N 3.578 119.236 115.700 -0.070 0.000 2.428 167 S HA -0.118 4.352 4.470 0.000 0.000 0.230 167 S C 1.470 176.042 174.600 -0.048 0.000 1.014 167 S CA 0.581 58.751 58.200 -0.051 0.000 0.957 167 S CB 0.244 63.425 63.200 -0.031 0.000 0.784 167 S HN 0.322 nan 8.310 nan 0.000 0.499 168 K N 1.951 122.321 120.400 -0.049 0.000 2.078 168 K HA 0.096 4.416 4.320 0.000 0.000 0.203 168 K C 1.457 178.028 176.600 -0.048 0.000 1.043 168 K CA 1.444 57.707 56.287 -0.041 0.000 0.960 168 K CB -0.233 32.248 32.500 -0.033 0.000 0.761 168 K HN 0.622 nan 8.250 nan 0.000 0.448 169 D N -1.535 118.830 120.400 -0.058 0.000 2.395 169 D HA 0.110 4.751 4.640 0.000 0.000 0.213 169 D C -0.395 175.851 176.300 -0.090 0.000 1.110 169 D CA 0.047 54.011 54.000 -0.061 0.000 0.835 169 D CB 0.319 41.095 40.800 -0.039 0.000 0.965 169 D HN -0.063 nan 8.370 nan 0.000 0.505 170 S N -0.864 114.766 115.700 -0.116 0.000 3.358 170 S HA -0.204 4.266 4.470 0.000 0.000 0.309 170 S C 0.684 175.184 174.600 -0.167 0.000 1.247 170 S CA 1.227 59.332 58.200 -0.159 0.000 0.961 170 S CB -2.535 60.562 63.200 -0.171 0.000 1.074 170 S HN 0.857 nan 8.310 nan 0.000 0.625 171 T N -1.410 113.060 114.554 -0.140 0.000 2.862 171 T HA 0.711 5.061 4.350 0.000 0.000 0.276 171 T C -0.213 174.284 174.700 -0.338 0.000 0.974 171 T CA -0.585 61.471 62.100 -0.073 0.000 0.966 171 T CB 0.840 69.702 68.868 -0.010 0.000 1.072 171 T HN 0.161 nan 8.240 nan 0.000 0.538 172 Y N -0.676 119.468 120.300 -0.261 0.000 2.487 172 Y HA 0.642 5.192 4.550 0.000 0.000 0.337 172 Y C 0.614 176.106 175.900 -0.679 0.000 1.076 172 Y CA -0.729 57.109 58.100 -0.436 0.000 1.115 172 Y CB 2.509 40.677 38.460 -0.486 0.000 1.235 172 Y HN 0.745 nan 8.280 nan 0.000 0.468 173 S N 2.329 117.954 115.700 -0.125 0.000 2.599 173 S HA 0.785 5.255 4.470 0.000 0.000 0.287 173 S C -1.235 173.468 174.600 0.172 0.000 1.105 173 S CA -0.872 57.346 58.200 0.028 0.000 0.899 173 S CB 1.846 65.070 63.200 0.040 0.000 1.100 173 S HN 0.622 nan 8.310 nan 0.000 0.482 174 M N 1.116 120.842 119.600 0.210 0.000 2.470 174 M HA 0.717 5.197 4.480 0.000 0.000 0.285 174 M C -1.386 174.934 176.300 0.033 0.000 1.213 174 M CA -0.253 54.996 55.300 -0.084 0.000 0.901 174 M CB 2.184 34.560 32.600 -0.373 0.000 1.718 174 M HN 0.473 nan 8.290 nan 0.000 0.469 175 S N 1.821 117.497 115.700 -0.040 0.000 2.482 175 S HA 0.799 5.269 4.470 0.000 0.000 0.303 175 S C -1.472 173.095 174.600 -0.055 0.000 1.091 175 S CA -0.475 57.782 58.200 0.095 0.000 1.057 175 S CB 1.625 64.965 63.200 0.232 0.000 1.031 175 S HN 0.846 nan 8.310 nan 0.000 0.485 176 S N 3.069 118.772 115.700 0.005 0.000 2.605 176 S HA 0.658 5.128 4.470 0.000 0.000 0.308 176 S C -1.187 173.550 174.600 0.229 0.000 1.113 176 S CA -0.402 57.871 58.200 0.121 0.000 1.049 176 S CB 1.061 64.376 63.200 0.191 0.000 1.001 176 S HN 0.737 nan 8.310 nan 0.000 0.480 177 T N 5.286 119.896 114.554 0.095 0.000 2.815 177 T HA 0.377 4.727 4.350 0.000 0.000 0.289 177 T C -0.780 173.779 174.700 -0.235 0.000 1.000 177 T CA -0.407 61.666 62.100 -0.045 0.000 0.958 177 T CB 0.972 69.800 68.868 -0.066 0.000 0.944 177 T HN 0.565 nan 8.240 nan 0.000 0.442 178 L N 4.296 125.171 121.223 -0.580 0.000 2.278 178 L HA 0.512 4.852 4.340 0.000 0.000 0.287 178 L C -0.106 176.529 176.870 -0.391 0.000 1.072 178 L CA 0.449 54.867 54.840 -0.703 0.000 0.819 178 L CB 0.493 41.754 42.059 -1.329 0.000 1.176 178 L HN 0.535 nan 8.230 nan 0.000 0.435 179 T N 6.568 120.973 114.554 -0.248 0.000 2.794 179 T HA 0.667 5.018 4.350 0.000 0.000 0.280 179 T C -0.300 174.329 174.700 -0.118 0.000 0.987 179 T CA -0.296 61.704 62.100 -0.168 0.000 0.993 179 T CB 0.879 69.676 68.868 -0.118 0.000 0.939 179 T HN 0.460 nan 8.240 nan 0.000 0.449 180 L N 1.863 123.033 121.223 -0.088 0.000 2.309 180 L HA 0.612 4.952 4.340 0.000 0.000 0.261 180 L C 0.766 177.635 176.870 -0.002 0.000 1.021 180 L CA -1.369 53.462 54.840 -0.014 0.000 0.823 180 L CB 1.917 44.018 42.059 0.069 0.000 1.366 180 L HN 0.628 nan 8.230 nan 0.000 0.423 181 T N -2.939 111.634 114.554 0.032 0.000 2.926 181 T HA 0.071 4.421 4.350 0.000 0.000 0.307 181 T C 0.858 175.606 174.700 0.080 0.000 1.059 181 T CA -0.487 61.637 62.100 0.039 0.000 1.122 181 T CB 1.158 70.052 68.868 0.043 0.000 0.972 181 T HN 0.724 nan 8.240 nan 0.000 0.545 182 K N 1.122 121.560 120.400 0.062 0.000 2.113 182 K HA -0.236 4.084 4.320 0.000 0.000 0.208 182 K C 1.421 178.113 176.600 0.153 0.000 1.047 182 K CA 2.047 58.399 56.287 0.109 0.000 0.928 182 K CB -0.290 32.248 32.500 0.063 0.000 0.716 182 K HN 0.710 nan 8.250 nan 0.000 0.446 183 D N 0.323 120.783 120.400 0.099 0.000 2.097 183 D HA -0.143 4.498 4.640 0.000 0.000 0.195 183 D C 1.766 178.126 176.300 0.101 0.000 0.989 183 D CA 1.110 55.159 54.000 0.082 0.000 0.827 183 D CB 0.107 40.938 40.800 0.052 0.000 0.966 183 D HN 0.293 nan 8.370 nan 0.000 0.456 184 E N -1.175 119.103 120.200 0.129 0.000 2.208 184 E HA -0.173 4.177 4.350 0.000 0.000 0.193 184 E C 1.701 178.462 176.600 0.268 0.000 0.988 184 E CA 0.255 56.758 56.400 0.172 0.000 0.828 184 E CB -0.011 29.784 29.700 0.157 0.000 0.763 184 E HN 0.368 nan 8.360 nan 0.000 0.478 185 Y N 1.790 122.177 120.300 0.144 0.000 2.181 185 Y HA -0.154 4.397 4.550 0.000 0.000 0.288 185 Y C 1.484 177.516 175.900 0.221 0.000 1.146 185 Y CA 1.720 59.930 58.100 0.183 0.000 1.164 185 Y CB 0.083 38.569 38.460 0.044 0.000 0.982 185 Y HN -0.012 nan 8.280 nan 0.000 0.515 186 E N -0.310 119.902 120.200 0.020 0.000 2.476 186 E HA -0.013 4.338 4.350 0.000 0.000 0.191 186 E C 1.624 178.171 176.600 -0.089 0.000 1.064 186 E CA -0.112 56.238 56.400 -0.083 0.000 0.866 186 E CB 0.060 29.777 29.700 0.030 0.000 0.952 186 E HN 0.389 nan 8.360 nan 0.000 0.492 187 R N 0.337 120.784 120.500 -0.090 0.000 2.334 187 R HA 0.075 4.415 4.340 0.000 0.000 0.216 187 R C -0.004 175.927 176.300 -0.614 0.000 0.905 187 R CA 0.298 56.236 56.100 -0.271 0.000 1.064 187 R CB 0.399 30.557 30.300 -0.236 0.000 1.046 187 R HN 0.130 nan 8.270 nan 0.000 0.508 188 H N -1.728 117.299 119.070 -0.072 0.000 2.928 188 H HA 0.213 4.769 4.556 0.000 0.000 0.371 188 H C -0.263 174.999 175.328 -0.110 0.000 1.186 188 H CA -0.642 55.332 56.048 -0.124 0.000 1.134 188 H CB 1.955 31.593 29.762 -0.207 0.000 1.824 188 H HN -0.011 nan 8.280 nan 0.000 0.554 189 N N -0.105 118.578 118.700 -0.027 0.000 2.511 189 N HA -0.045 4.695 4.740 0.000 0.000 0.190 189 N C 0.239 175.722 175.510 -0.044 0.000 1.037 189 N CA 0.066 53.111 53.050 -0.008 0.000 0.895 189 N CB 0.545 39.020 38.487 -0.020 0.000 1.149 189 N HN 0.205 nan 8.380 nan 0.000 0.437 190 S N -0.001 115.563 115.700 -0.226 0.000 2.475 190 S HA 0.330 4.800 4.470 0.000 0.000 0.281 190 S C -1.490 172.743 174.600 -0.611 0.000 1.198 190 S CA -0.522 57.508 58.200 -0.284 0.000 1.063 190 S CB 0.014 63.097 63.200 -0.194 0.000 0.972 190 S HN 0.133 nan 8.310 nan 0.000 0.486 191 Y N 2.563 122.576 120.300 -0.477 0.000 2.331 191 Y HA 0.411 4.962 4.550 0.000 0.000 0.334 191 Y C 0.494 176.208 175.900 -0.311 0.000 0.960 191 Y CA -0.645 57.201 58.100 -0.424 0.000 1.130 191 Y CB 2.303 40.357 38.460 -0.675 0.000 1.164 191 Y HN 0.475 nan 8.280 nan 0.000 0.458 192 T N 2.852 117.405 114.554 -0.002 0.000 2.848 192 T HA 0.307 4.657 4.350 0.000 0.000 0.285 192 T C -1.314 173.248 174.700 -0.230 0.000 0.995 192 T CA -0.521 61.522 62.100 -0.094 0.000 0.970 192 T CB 0.992 69.793 68.868 -0.110 0.000 0.976 192 T HN 0.720 nan 8.240 nan 0.000 0.441 193 c N 5.130 123.478 118.600 -0.419 0.000 2.281 193 c HA 0.608 5.178 4.570 0.000 0.000 0.323 193 c C -0.405 173.431 174.090 -0.424 0.000 1.270 193 c CA -0.543 55.341 56.329 -0.742 0.000 1.559 193 c CB -0.868 41.118 42.510 -0.874 0.000 2.239 193 c HN 0.965 nan 8.230 nan 0.000 0.488 194 E N 4.769 124.740 120.200 -0.382 0.000 2.191 194 E HA 0.637 4.987 4.350 0.000 0.000 0.263 194 E C -0.845 175.613 176.600 -0.236 0.000 0.881 194 E CA -0.568 55.685 56.400 -0.244 0.000 0.757 194 E CB 1.679 31.279 29.700 -0.167 0.000 1.147 194 E HN 0.723 nan 8.360 nan 0.000 0.414 195 A N 2.790 125.483 122.820 -0.212 0.000 2.249 195 A HA 0.485 4.805 4.320 0.000 0.000 0.314 195 A C -0.045 177.433 177.584 -0.176 0.000 1.290 195 A CA -0.705 51.195 52.037 -0.228 0.000 0.893 195 A CB 0.549 19.384 19.000 -0.274 0.000 1.165 195 A HN 0.628 nan 8.150 nan 0.000 0.530 196 T N 0.558 115.023 114.554 -0.149 0.000 2.809 196 T HA 0.476 4.826 4.350 0.000 0.000 0.296 196 T C -0.285 174.391 174.700 -0.039 0.000 1.015 196 T CA -0.306 61.749 62.100 -0.075 0.000 0.954 196 T CB 0.216 69.058 68.868 -0.044 0.000 0.950 196 T HN 0.668 nan 8.240 nan 0.000 0.450 197 H N 3.349 122.372 119.070 -0.078 0.000 2.615 197 H HA 0.241 4.797 4.556 0.000 0.000 0.363 197 H C 1.489 176.799 175.328 -0.030 0.000 1.148 197 H CA -0.051 55.961 56.048 -0.060 0.000 1.401 197 H CB 0.770 30.518 29.762 -0.024 0.000 1.461 197 H HN 0.952 nan 8.280 nan 0.000 0.588 198 K N -0.000 120.492 120.400 0.153 0.000 3.478 198 K HA -0.350 3.970 4.320 0.000 0.000 0.200 198 K C 0.608 177.222 176.600 0.022 0.000 0.746 198 K CA 2.395 58.699 56.287 0.029 0.000 0.572 198 K CB -1.770 30.689 32.500 -0.069 0.000 0.767 198 K HN 0.670 nan 8.250 nan 0.000 0.790 199 T N -2.204 112.358 114.554 0.013 0.000 3.200 199 T HA 0.316 4.666 4.350 0.000 0.000 0.284 199 T C 0.099 174.807 174.700 0.013 0.000 1.009 199 T CA 0.049 62.154 62.100 0.008 0.000 0.907 199 T CB 0.724 69.591 68.868 -0.000 0.000 1.120 199 T HN 0.462 nan 8.240 nan 0.000 0.534 200 S N 1.109 116.824 115.700 0.024 0.000 2.525 200 S HA 0.591 5.061 4.470 0.000 0.000 0.278 200 S C 1.196 175.802 174.600 0.011 0.000 1.234 200 S CA 0.961 59.175 58.200 0.022 0.000 1.058 200 S CB 0.091 63.314 63.200 0.039 0.000 0.983 200 S HN 1.038 nan 8.310 nan 0.000 0.495 201 T N 2.446 117.002 114.554 0.004 0.000 14.066 201 T HA -0.194 4.156 4.350 0.000 0.000 0.419 201 T C 0.291 174.990 174.700 -0.001 0.000 1.442 201 T CA 0.827 62.929 62.100 0.003 0.000 2.337 201 T CB -2.324 66.549 68.868 0.008 0.000 2.762 201 T HN 1.526 nan 8.240 nan 0.000 0.310 202 S N 3.587 119.288 115.700 0.002 0.000 2.601 202 S HA 0.647 5.117 4.470 0.000 0.000 0.312 202 S C -3.058 171.534 174.600 -0.013 0.000 1.107 202 S CA -0.984 57.213 58.200 -0.005 0.000 1.129 202 S CB 1.543 64.743 63.200 0.000 0.000 0.982 202 S HN 0.783 nan 8.310 nan 0.000 0.469 203 P HA 0.186 nan 4.420 nan 0.000 0.266 203 P C -0.561 176.708 177.300 -0.052 0.000 1.195 203 P CA -0.179 62.891 63.100 -0.051 0.000 0.768 203 P CB 0.364 32.027 31.700 -0.063 0.000 0.838 204 I N 2.509 123.038 120.570 -0.068 0.000 2.337 204 I HA 0.155 4.325 4.170 0.000 0.000 0.291 204 I C -0.105 175.955 176.117 -0.095 0.000 1.046 204 I CA -0.515 60.744 61.300 -0.068 0.000 1.324 204 I CB 0.848 38.811 38.000 -0.062 0.000 1.409 204 I HN -0.023 nan 8.210 nan 0.000 0.494 205 V N 7.518 127.383 119.914 -0.083 0.000 2.417 205 V HA 0.419 4.539 4.120 0.000 0.000 0.291 205 V C -0.008 176.032 176.094 -0.091 0.000 1.024 205 V CA -0.743 61.497 62.300 -0.101 0.000 0.861 205 V CB 1.697 33.471 31.823 -0.083 0.000 0.985 205 V HN 0.539 nan 8.190 nan 0.000 0.436 206 K N 2.661 122.990 120.400 -0.118 0.000 2.324 206 K HA 0.771 5.091 4.320 0.000 0.000 0.253 206 K C -0.751 175.803 176.600 -0.076 0.000 0.932 206 K CA -0.412 55.822 56.287 -0.089 0.000 0.799 206 K CB 2.187 34.627 32.500 -0.099 0.000 1.154 206 K HN 0.633 nan 8.250 nan 0.000 0.425 207 S N 1.378 117.068 115.700 -0.017 0.000 2.588 207 S HA 0.804 5.274 4.470 0.000 0.000 0.275 207 S C -1.474 173.206 174.600 0.134 0.000 1.130 207 S CA -0.796 57.401 58.200 -0.005 0.000 0.855 207 S CB 1.018 64.196 63.200 -0.037 0.000 1.116 207 S HN 0.487 nan 8.310 nan 0.000 0.472 208 F N 0.518 120.516 119.950 0.081 0.000 2.631 208 F HA 0.715 5.242 4.527 0.000 0.000 0.308 208 F C -1.112 174.770 175.800 0.136 0.000 1.097 208 F CA -0.861 57.193 58.000 0.090 0.000 0.952 208 F CB 1.326 40.378 39.000 0.086 0.000 1.307 208 F HN 0.446 nan 8.300 nan 0.000 0.450 209 N N 2.230 121.110 118.700 0.300 0.000 2.399 209 N HA 0.329 5.069 4.740 0.000 0.000 0.280 209 N C 0.283 175.975 175.510 0.303 0.000 1.008 209 N CA -0.528 52.638 53.050 0.192 0.000 0.894 209 N CB 2.060 40.599 38.487 0.087 0.000 1.273 209 N HN 0.884 nan 8.380 nan 0.000 0.486 210 R N 1.896 122.589 120.500 0.322 0.000 2.200 210 R HA -0.040 4.300 4.340 0.000 0.000 0.234 210 R C 0.225 176.608 176.300 0.138 0.000 1.127 210 R CA 0.885 57.141 56.100 0.259 0.000 0.989 210 R CB 0.074 30.489 30.300 0.192 0.000 0.869 210 R HN 0.509 nan 8.270 nan 0.000 0.459 211 N N 0.739 119.500 118.700 0.102 0.000 2.567 211 N HA -0.070 4.670 4.740 0.000 0.000 0.195 211 N C 0.285 175.833 175.510 0.064 0.000 1.242 211 N CA 0.768 53.855 53.050 0.063 0.000 0.884 211 N CB 0.351 38.861 38.487 0.039 0.000 1.007 211 N HN 0.445 nan 8.380 nan 0.000 0.450 212 E N -1.486 118.766 120.200 0.088 0.000 2.576 212 E HA 0.069 4.419 4.350 0.000 0.000 0.214 212 E C 0.540 177.184 176.600 0.074 0.000 0.859 212 E CA -0.154 56.291 56.400 0.075 0.000 1.399 212 E CB 0.342 30.089 29.700 0.079 0.000 1.374 212 E HN 0.322 nan 8.360 nan 0.000 0.718 213 C N 0.000 119.358 119.300 0.096 0.000 2.653 213 C HA 0.000 4.460 4.460 0.000 0.000 0.325 213 C CA 0.000 59.055 59.018 0.062 0.000 1.963 213 C CB 0.000 27.771 27.740 0.051 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568