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 1euc_1_A DATA FIRST_RESID 1 DATA SEQUENCE CSYTASRKHL YVDKNTKVIC QGFTGKQGTF HSQQALEYGT NLVGGTTPGK DATA SEQUENCE GGKTHLGLPV FNTVKEAKEQ TGATASVIYV PPPFAAAAIN EAIDAEVPLV DATA SEQUENCE VCITEGIPQQ DMVRVKHRLL RQGKTRLIGP NCPGVINPGE CKIGIMPGHI DATA SEQUENCE HKKGRIGIVS RSGTLTYEAV HQTTQVGLGQ SLCVGIGGDP FNGTDFTDCL DATA SEQUENCE EIFLNDPATE GIILIGEIGG NAEENAAEFL KQHNSGPKSK PVVSFIAGLT DATA SEQUENCE APPGRRMGHA GAIIAGGKGG AKEKITALQS AGVVVSMSPA QLGTTIYKEF DATA SEQUENCE EKRKML 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 175.015 174.990 0.042 0.000 1.270 1 C CA 0.000 59.036 59.018 0.030 0.000 1.963 1 C CB 0.000 27.751 27.740 0.019 0.000 2.134 2 S N -0.153 115.568 115.700 0.036 0.000 2.562 2 S HA 0.435 4.915 4.470 0.017 0.000 0.275 2 S C 0.388 175.034 174.600 0.077 0.000 1.281 2 S CA -0.077 58.154 58.200 0.051 0.000 1.045 2 S CB 0.689 63.905 63.200 0.026 0.000 0.962 2 S HN 0.435 nan 8.310 nan 0.000 0.503 3 Y N 4.080 124.367 120.300 -0.021 0.000 2.224 3 Y HA -0.133 4.428 4.550 0.018 0.000 0.289 3 Y C 2.659 178.540 175.900 -0.032 0.000 1.146 3 Y CA 2.530 60.616 58.100 -0.022 0.000 1.182 3 Y CB -1.043 37.400 38.460 -0.027 0.000 0.983 3 Y HN 0.844 nan 8.280 nan 0.000 0.524 4 T N -2.098 112.378 114.554 -0.130 0.000 2.977 4 T HA -0.105 4.256 4.350 0.017 0.000 0.271 4 T C 1.981 176.553 174.700 -0.214 0.000 1.105 4 T CA 0.891 62.866 62.100 -0.209 0.000 1.116 4 T CB -0.767 68.050 68.868 -0.085 0.000 0.878 4 T HN 0.346 nan 8.240 nan 0.000 0.509 5 A N 1.989 124.712 122.820 -0.160 0.000 2.066 5 A HA 0.080 4.410 4.320 0.017 0.000 0.218 5 A C 2.554 180.001 177.584 -0.227 0.000 1.157 5 A CA 1.393 53.343 52.037 -0.145 0.000 0.670 5 A CB -0.740 18.217 19.000 -0.072 0.000 0.804 5 A HN 0.732 nan 8.150 nan 0.000 0.453 6 S N -0.964 114.572 115.700 -0.273 0.000 2.593 6 S HA 0.062 4.542 4.470 0.017 0.000 0.217 6 S C 1.589 175.967 174.600 -0.371 0.000 0.966 6 S CA 0.277 58.302 58.200 -0.292 0.000 0.914 6 S CB -0.301 62.851 63.200 -0.081 0.000 0.776 6 S HN 0.554 nan 8.310 nan 0.000 0.523 7 R N 2.390 122.673 120.500 -0.361 0.000 2.103 7 R HA -0.171 4.179 4.340 0.017 0.000 0.242 7 R C 2.323 178.480 176.300 -0.239 0.000 1.142 7 R CA 2.013 57.934 56.100 -0.297 0.000 0.960 7 R CB -0.416 29.728 30.300 -0.260 0.000 0.858 7 R HN 0.762 nan 8.270 nan 0.000 0.439 8 K N -0.455 119.775 120.400 -0.283 0.000 2.211 8 K HA -0.157 4.173 4.320 0.017 0.000 0.204 8 K C 1.153 177.680 176.600 -0.121 0.000 1.047 8 K CA 1.532 57.698 56.287 -0.201 0.000 0.935 8 K CB -0.243 32.117 32.500 -0.233 0.000 0.728 8 K HN 0.328 nan 8.250 nan 0.000 0.452 9 H N 0.902 119.950 119.070 -0.038 0.000 2.561 9 H HA 0.054 4.620 4.556 0.017 0.000 0.278 9 H C 1.874 177.193 175.328 -0.014 0.000 1.014 9 H CA 0.638 56.675 56.048 -0.018 0.000 1.211 9 H CB -0.128 29.615 29.762 -0.032 0.000 1.365 9 H HN 0.220 nan 8.280 nan 0.000 0.594 10 L N -0.463 120.784 121.223 0.040 0.000 2.141 10 L HA -0.169 4.181 4.340 0.017 0.000 0.209 10 L C 0.806 177.679 176.870 0.006 0.000 1.094 10 L CA 0.605 55.431 54.840 -0.024 0.000 0.763 10 L CB -0.308 41.672 42.059 -0.132 0.000 0.908 10 L HN 0.149 nan 8.230 nan 0.000 0.437 11 Y N 1.742 122.034 120.300 -0.013 0.000 2.532 11 Y HA 0.145 4.706 4.550 0.017 0.000 0.337 11 Y C 0.492 176.412 175.900 0.034 0.000 1.274 11 Y CA -1.405 56.704 58.100 0.015 0.000 1.817 11 Y CB -0.547 37.922 38.460 0.015 0.000 1.769 11 Y HN -0.148 nan 8.280 nan 0.000 0.447 12 V N 1.403 121.433 119.914 0.194 0.000 3.096 12 V HA 0.445 4.576 4.120 0.017 0.000 0.306 12 V C -0.155 176.074 176.094 0.225 0.000 1.088 12 V CA -0.353 62.042 62.300 0.159 0.000 1.129 12 V CB 1.339 33.207 31.823 0.075 0.000 1.014 12 V HN 0.620 nan 8.190 nan 0.000 0.486 13 D N 0.594 121.087 120.400 0.156 0.000 2.768 13 D HA 0.221 4.871 4.640 0.017 0.000 0.327 13 D C 0.565 176.925 176.300 0.100 0.000 1.302 13 D CA -0.273 53.816 54.000 0.147 0.000 0.897 13 D CB 0.990 41.868 40.800 0.131 0.000 1.420 13 D HN 0.611 nan 8.370 nan 0.000 0.494 14 K N -0.639 119.812 120.400 0.086 0.000 2.362 14 K HA -0.126 4.204 4.320 0.017 0.000 0.202 14 K C 0.398 177.028 176.600 0.049 0.000 1.045 14 K CA 1.243 57.569 56.287 0.065 0.000 0.936 14 K CB -0.415 32.115 32.500 0.050 0.000 0.747 14 K HN 0.197 nan 8.250 nan 0.000 0.467 15 N N 0.576 119.304 118.700 0.046 0.000 2.353 15 N HA 0.001 4.751 4.740 0.017 0.000 0.185 15 N C -0.366 175.163 175.510 0.031 0.000 1.098 15 N CA 0.374 53.443 53.050 0.033 0.000 0.872 15 N CB 0.419 38.920 38.487 0.024 0.000 0.970 15 N HN 0.141 nan 8.380 nan 0.000 0.467 16 T N 1.820 116.400 114.554 0.043 0.000 2.888 16 T HA 0.105 4.465 4.350 0.017 0.000 0.301 16 T C 0.418 175.133 174.700 0.025 0.000 1.001 16 T CA 0.400 62.521 62.100 0.034 0.000 1.147 16 T CB 0.753 69.650 68.868 0.048 0.000 0.931 16 T HN -0.040 nan 8.240 nan 0.000 0.541 17 K N 2.628 123.033 120.400 0.008 0.000 2.265 17 K HA 0.567 4.897 4.320 0.017 0.000 0.267 17 K C -0.949 175.645 176.600 -0.010 0.000 0.994 17 K CA -0.672 55.616 56.287 0.001 0.000 0.860 17 K CB 1.579 34.075 32.500 -0.007 0.000 1.099 17 K HN 0.301 nan 8.250 nan 0.000 0.448 18 V N 5.017 124.928 119.914 -0.005 0.000 2.495 18 V HA 0.493 4.623 4.120 0.017 0.000 0.298 18 V C -0.017 176.055 176.094 -0.038 0.000 1.031 18 V CA -1.012 61.280 62.300 -0.014 0.000 0.871 18 V CB 1.230 33.059 31.823 0.009 0.000 0.988 18 V HN 0.671 nan 8.190 nan 0.000 0.432 19 I N 1.135 121.673 120.570 -0.054 0.000 2.750 19 I HA 0.760 4.941 4.170 0.017 0.000 0.308 19 I C -0.366 175.705 176.117 -0.077 0.000 1.016 19 I CA -0.466 60.775 61.300 -0.099 0.000 1.098 19 I CB 1.872 39.821 38.000 -0.086 0.000 1.279 19 I HN 0.644 nan 8.210 nan 0.000 0.454 20 C N 4.245 123.450 119.300 -0.158 0.000 2.303 20 C HA 0.455 4.926 4.460 0.017 0.000 0.326 20 C C -0.079 174.958 174.990 0.079 0.000 1.285 20 C CA -0.149 58.876 59.018 0.012 0.000 1.675 20 C CB 0.671 28.450 27.740 0.065 0.000 2.289 20 C HN 0.876 nan 8.230 nan 0.000 0.512 21 Q N 3.060 122.946 119.800 0.144 0.000 2.257 21 Q HA 0.494 4.845 4.340 0.017 0.000 0.255 21 Q C 0.827 176.972 176.000 0.241 0.000 0.920 21 Q CA 0.441 56.335 55.803 0.151 0.000 0.927 21 Q CB 1.593 30.387 28.738 0.094 0.000 1.229 21 Q HN 1.215 nan 8.270 nan 0.000 0.433 22 G N 1.961 110.904 108.800 0.238 0.000 2.142 22 G HA2 -0.282 3.689 3.960 0.017 0.000 0.225 22 G HA3 -0.282 3.689 3.960 0.017 0.000 0.225 22 G C 0.093 175.179 174.900 0.311 0.000 1.015 22 G CA -0.015 45.234 45.100 0.248 0.000 0.716 22 G HN 0.681 nan 8.290 nan 0.000 0.508 23 F N 2.119 122.143 119.950 0.123 0.000 2.161 23 F HA -0.062 4.475 4.527 0.017 0.000 0.300 23 F C 2.647 178.474 175.800 0.045 0.000 1.089 23 F CA 2.710 60.786 58.000 0.127 0.000 1.282 23 F CB -0.456 38.629 39.000 0.141 0.000 1.010 23 F HN 0.392 nan 8.300 nan 0.000 0.485 24 T N -2.177 112.300 114.554 -0.127 0.000 3.100 24 T HA 0.289 4.650 4.350 0.017 0.000 0.253 24 T C 1.334 175.907 174.700 -0.212 0.000 1.118 24 T CA 0.294 62.093 62.100 -0.502 0.000 1.058 24 T CB -0.968 67.636 68.868 -0.440 0.000 0.953 24 T HN 0.271 nan 8.240 nan 0.000 0.515 25 G N 0.811 109.589 108.800 -0.036 0.000 2.634 25 G HA2 0.293 4.263 3.960 0.017 0.000 0.255 25 G HA3 0.293 4.263 3.960 0.017 0.000 0.255 25 G C 0.683 175.598 174.900 0.026 0.000 1.205 25 G CA -0.573 44.537 45.100 0.017 0.000 0.884 25 G HN 0.299 nan 8.290 nan 0.000 0.549 26 K N -0.611 119.809 120.400 0.033 0.000 2.063 26 K HA -0.137 4.193 4.320 0.017 0.000 0.208 26 K C 2.395 179.021 176.600 0.043 0.000 1.048 26 K CA 1.639 57.945 56.287 0.032 0.000 0.928 26 K CB -0.112 32.398 32.500 0.016 0.000 0.713 26 K HN 0.617 nan 8.250 nan 0.000 0.442 27 Q N -0.821 119.012 119.800 0.055 0.000 2.049 27 Q HA -0.074 4.276 4.340 0.017 0.000 0.198 27 Q C 2.134 178.038 176.000 -0.161 0.000 0.971 27 Q CA 1.427 57.262 55.803 0.054 0.000 0.833 27 Q CB -0.109 28.730 28.738 0.167 0.000 0.896 27 Q HN 0.527 nan 8.270 nan 0.000 0.434 28 G N 0.134 108.835 108.800 -0.164 0.000 2.440 28 G HA2 -0.280 3.690 3.960 0.017 0.000 0.218 28 G HA3 -0.280 3.690 3.960 0.017 0.000 0.218 28 G C 1.393 176.271 174.900 -0.037 0.000 1.154 28 G CA 1.479 46.446 45.100 -0.221 0.000 0.767 28 G HN 0.293 nan 8.290 nan 0.000 0.552 29 T N 0.648 115.225 114.554 0.038 0.000 2.652 29 T HA -0.145 4.215 4.350 0.017 0.000 0.267 29 T C 1.948 176.631 174.700 -0.027 0.000 1.039 29 T CA 1.282 63.413 62.100 0.052 0.000 1.153 29 T CB -0.352 68.581 68.868 0.108 0.000 0.863 29 T HN 0.227 nan 8.240 nan 0.000 0.428 30 F N 1.542 121.390 119.950 -0.171 0.000 2.126 30 F HA -0.186 4.351 4.527 0.017 0.000 0.299 30 F C 2.473 178.078 175.800 -0.325 0.000 1.096 30 F CA 1.523 59.365 58.000 -0.262 0.000 1.255 30 F CB -0.299 38.485 39.000 -0.360 0.000 0.997 30 F HN 0.303 nan 8.300 nan 0.000 0.479 31 H N -1.369 117.592 119.070 -0.181 0.000 2.482 31 H HA 0.050 4.616 4.556 0.018 0.000 0.286 31 H C 2.464 177.714 175.328 -0.131 0.000 1.017 31 H CA 1.126 57.054 56.048 -0.199 0.000 1.322 31 H CB -0.302 29.410 29.762 -0.082 0.000 1.426 31 H HN 0.249 nan 8.280 nan 0.000 0.546 32 S N 0.890 116.599 115.700 0.015 0.000 2.368 32 S HA -0.155 4.325 4.470 0.017 0.000 0.225 32 S C 2.110 176.717 174.600 0.011 0.000 1.030 32 S CA 1.018 59.290 58.200 0.120 0.000 0.999 32 S CB -0.065 63.333 63.200 0.329 0.000 0.844 32 S HN 0.517 nan 8.310 nan 0.000 0.459 33 Q N 0.599 120.324 119.800 -0.125 0.000 2.084 33 Q HA -0.109 4.242 4.340 0.017 0.000 0.202 33 Q C 2.418 178.317 176.000 -0.169 0.000 0.978 33 Q CA 1.023 56.726 55.803 -0.167 0.000 0.844 33 Q CB -0.182 28.401 28.738 -0.257 0.000 0.898 33 Q HN 0.537 nan 8.270 nan 0.000 0.426 34 Q N -0.062 119.575 119.800 -0.272 0.000 2.170 34 Q HA -0.112 4.239 4.340 0.017 0.000 0.203 34 Q C 2.070 178.072 176.000 0.003 0.000 0.976 34 Q CA 1.297 56.999 55.803 -0.168 0.000 0.858 34 Q CB -0.196 28.409 28.738 -0.222 0.000 0.907 34 Q HN 0.359 nan 8.270 nan 0.000 0.433 35 A N 1.145 123.980 122.820 0.026 0.000 1.873 35 A HA -0.122 4.209 4.320 0.017 0.000 0.215 35 A C 2.234 179.883 177.584 0.109 0.000 1.186 35 A CA 0.925 53.015 52.037 0.089 0.000 0.616 35 A CB -0.692 18.367 19.000 0.099 0.000 0.823 35 A HN 0.268 nan 8.150 nan 0.000 0.442 36 L N -0.703 120.557 121.223 0.063 0.000 2.046 36 L HA -0.224 4.126 4.340 0.017 0.000 0.208 36 L C 2.614 179.513 176.870 0.048 0.000 1.077 36 L CA 1.736 56.607 54.840 0.052 0.000 0.747 36 L CB -0.573 41.502 42.059 0.026 0.000 0.896 36 L HN 0.475 nan 8.230 nan 0.000 0.432 37 E N -0.945 119.277 120.200 0.036 0.000 2.110 37 E HA -0.274 4.087 4.350 0.017 0.000 0.193 37 E C 2.008 178.647 176.600 0.065 0.000 0.988 37 E CA 1.363 57.782 56.400 0.031 0.000 0.804 37 E CB -0.154 29.552 29.700 0.011 0.000 0.745 37 E HN 0.421 nan 8.360 nan 0.000 0.458 38 Y N -0.118 120.179 120.300 -0.006 0.000 2.352 38 Y HA -0.112 4.449 4.550 0.018 0.000 0.292 38 Y C 1.538 177.443 175.900 0.008 0.000 1.136 38 Y CA 1.641 59.745 58.100 0.007 0.000 1.227 38 Y CB 0.368 38.833 38.460 0.009 0.000 0.991 38 Y HN 0.123 nan 8.280 nan 0.000 0.545 39 G N -0.913 107.937 108.800 0.084 0.000 2.192 39 G HA2 -0.223 3.748 3.960 0.017 0.000 0.193 39 G HA3 -0.223 3.748 3.960 0.017 0.000 0.193 39 G C 0.278 175.237 174.900 0.099 0.000 0.999 39 G CA 0.098 45.214 45.100 0.027 0.000 0.659 39 G HN 0.297 nan 8.290 nan 0.000 0.503 40 T N 2.099 116.762 114.554 0.180 0.000 2.930 40 T HA 0.279 4.639 4.350 0.017 0.000 0.306 40 T C 0.568 175.319 174.700 0.086 0.000 1.045 40 T CA 0.075 62.262 62.100 0.145 0.000 1.134 40 T CB 0.493 69.442 68.868 0.135 0.000 0.961 40 T HN 0.228 nan 8.240 nan 0.000 0.545 41 N N 3.114 121.853 118.700 0.065 0.000 2.971 41 N HA 0.102 4.852 4.740 0.017 0.000 0.294 41 N C -0.519 175.012 175.510 0.035 0.000 1.210 41 N CA -0.274 52.802 53.050 0.044 0.000 1.157 41 N CB -0.349 38.159 38.487 0.034 0.000 1.450 41 N HN 0.391 nan 8.380 nan 0.000 0.527 42 L N 1.988 123.235 121.223 0.041 0.000 2.369 42 L HA 0.091 4.441 4.340 0.017 0.000 0.279 42 L C 0.962 177.839 176.870 0.011 0.000 1.108 42 L CA 0.076 54.929 54.840 0.022 0.000 0.852 42 L CB 0.870 42.957 42.059 0.047 0.000 1.169 42 L HN 0.238 nan 8.230 nan 0.000 0.452 43 V N 2.424 122.331 119.914 -0.012 0.000 3.427 43 V HA 0.843 4.973 4.120 0.017 0.000 0.305 43 V C 0.678 176.793 176.094 0.036 0.000 1.412 43 V CA 0.392 62.703 62.300 0.019 0.000 1.086 43 V CB -0.725 31.113 31.823 0.024 0.000 0.964 43 V HN 1.032 nan 8.190 nan 0.000 0.439 44 G N -1.382 107.369 108.800 -0.082 0.000 2.369 44 G HA2 0.558 4.528 3.960 0.017 0.000 0.293 44 G HA3 0.558 4.528 3.960 0.017 0.000 0.293 44 G C -0.524 174.081 174.900 -0.492 0.000 1.301 44 G CA 0.228 45.261 45.100 -0.112 0.000 0.913 44 G HN 1.240 nan 8.290 nan 0.000 0.540 45 G N -1.799 106.765 108.800 -0.393 0.000 2.600 45 G HA2 0.990 4.961 3.960 0.017 0.000 0.293 45 G HA3 0.990 4.961 3.960 0.017 0.000 0.293 45 G C -0.526 174.456 174.900 0.135 0.000 1.408 45 G CA 1.043 45.913 45.100 -0.384 0.000 0.782 45 G HN 1.973 nan 8.290 nan 0.000 0.482 46 T N -2.750 111.907 114.554 0.172 0.000 2.907 46 T HA 0.806 5.166 4.350 0.017 0.000 0.292 46 T C -0.870 173.940 174.700 0.184 0.000 1.043 46 T CA -0.787 61.436 62.100 0.205 0.000 1.003 46 T CB 2.256 71.211 68.868 0.146 0.000 1.084 46 T HN 0.745 nan 8.240 nan 0.000 0.483 47 T N 3.082 117.713 114.554 0.129 0.000 3.548 47 T HA 0.422 4.782 4.350 0.017 0.000 0.329 47 T C -3.046 171.671 174.700 0.029 0.000 0.960 47 T CA -0.699 61.442 62.100 0.068 0.000 1.041 47 T CB 1.601 70.494 68.868 0.043 0.000 1.065 47 T HN 0.440 nan 8.240 nan 0.000 0.459 48 P HA 0.278 nan 4.420 nan 0.000 0.260 48 P C 1.073 178.355 177.300 -0.030 0.000 1.185 48 P CA 1.230 64.319 63.100 -0.019 0.000 0.763 48 P CB 0.305 31.971 31.700 -0.056 0.000 0.776 49 G N 3.138 111.929 108.800 -0.014 0.000 2.175 49 G HA2 -0.273 3.697 3.960 0.017 0.000 0.244 49 G HA3 -0.273 3.697 3.960 0.017 0.000 0.244 49 G C 0.670 175.558 174.900 -0.019 0.000 0.982 49 G CA -0.110 44.978 45.100 -0.020 0.000 0.641 49 G HN 0.548 nan 8.290 nan 0.000 0.527 50 K N 0.571 120.963 120.400 -0.014 0.000 2.506 50 K HA 0.363 4.693 4.320 0.017 0.000 0.204 50 K C 1.352 177.939 176.600 -0.021 0.000 1.045 50 K CA 0.088 56.360 56.287 -0.025 0.000 1.074 50 K CB 1.105 33.580 32.500 -0.042 0.000 0.842 50 K HN 0.383 nan 8.250 nan 0.000 0.514 51 G N -0.148 108.650 108.800 -0.003 0.000 2.614 51 G HA2 0.302 4.272 3.960 0.017 0.000 0.239 51 G HA3 0.302 4.272 3.960 0.017 0.000 0.239 51 G C 0.925 175.795 174.900 -0.050 0.000 1.240 51 G CA 0.519 45.611 45.100 -0.015 0.000 0.842 51 G HN 0.314 nan 8.290 nan 0.000 0.584 52 G N -0.343 108.392 108.800 -0.109 0.000 2.179 52 G HA2 -0.221 3.749 3.960 0.017 0.000 0.260 52 G HA3 -0.221 3.749 3.960 0.017 0.000 0.260 52 G C 0.511 175.362 174.900 -0.082 0.000 0.977 52 G CA 0.806 45.854 45.100 -0.086 0.000 0.641 52 G HN 0.723 nan 8.290 nan 0.000 0.533 53 K N 0.528 120.873 120.400 -0.092 0.000 2.211 53 K HA 0.784 5.115 4.320 0.017 0.000 0.237 53 K C 0.557 177.122 176.600 -0.058 0.000 1.002 53 K CA 0.215 56.467 56.287 -0.059 0.000 0.885 53 K CB 1.324 33.796 32.500 -0.047 0.000 1.136 53 K HN 0.470 nan 8.250 nan 0.000 0.448 54 T N -1.792 112.754 114.554 -0.014 0.000 2.942 54 T HA 0.557 4.917 4.350 0.017 0.000 0.289 54 T C -0.918 173.833 174.700 0.085 0.000 1.044 54 T CA -0.638 61.477 62.100 0.025 0.000 1.023 54 T CB 1.520 70.395 68.868 0.012 0.000 1.123 54 T HN 0.654 nan 8.240 nan 0.000 0.512 55 H N 0.594 119.645 119.070 -0.031 0.000 3.026 55 H HA 0.419 4.985 4.556 0.017 0.000 0.352 55 H C 0.118 175.372 175.328 -0.123 0.000 1.090 55 H CA -1.109 54.832 56.048 -0.179 0.000 1.268 55 H CB 0.630 30.129 29.762 -0.438 0.000 1.816 55 H HN 0.846 nan 8.280 nan 0.000 0.518 56 L N 4.274 125.228 121.223 -0.448 0.000 3.843 56 L HA -0.286 4.065 4.340 0.017 0.000 0.411 56 L C 1.188 178.013 176.870 -0.076 0.000 1.205 56 L CA 1.011 55.666 54.840 -0.308 0.000 0.945 56 L CB -1.687 40.161 42.059 -0.351 0.000 1.929 56 L HN 1.166 nan 8.230 nan 0.000 0.934 57 G N -0.866 107.912 108.800 -0.037 0.000 2.168 57 G HA2 -0.310 3.661 3.960 0.017 0.000 0.263 57 G HA3 -0.310 3.661 3.960 0.017 0.000 0.263 57 G C 0.086 175.019 174.900 0.055 0.000 0.977 57 G CA 0.718 45.823 45.100 0.008 0.000 0.659 57 G HN 0.356 nan 8.290 nan 0.000 0.533 58 L N 1.106 122.402 121.223 0.121 0.000 2.319 58 L HA 0.587 4.938 4.340 0.017 0.000 0.267 58 L C -1.900 175.062 176.870 0.153 0.000 1.011 58 L CA -2.740 52.198 54.840 0.163 0.000 0.818 58 L CB 2.229 44.435 42.059 0.245 0.000 1.316 58 L HN -0.144 nan 8.230 nan 0.000 0.432 59 P HA 0.095 nan 4.420 nan 0.000 0.271 59 P C -0.976 176.153 177.300 -0.286 0.000 1.216 59 P CA -0.101 62.882 63.100 -0.196 0.000 0.771 59 P CB 1.234 32.756 31.700 -0.296 0.000 0.864 60 V N 4.481 124.186 119.914 -0.348 0.000 2.483 60 V HA 0.444 4.575 4.120 0.017 0.000 0.295 60 V C 0.047 175.837 176.094 -0.506 0.000 1.035 60 V CA -0.278 61.924 62.300 -0.162 0.000 0.896 60 V CB 0.750 32.606 31.823 0.055 0.000 0.986 60 V HN 0.374 nan 8.190 nan 0.000 0.447 61 F N 1.742 121.738 119.950 0.076 0.000 2.579 61 F HA 0.524 5.061 4.527 0.017 0.000 0.324 61 F C 1.257 177.075 175.800 0.031 0.000 1.058 61 F CA -0.898 57.126 58.000 0.039 0.000 0.944 61 F CB 1.422 40.433 39.000 0.018 0.000 1.245 61 F HN 0.303 nan 8.300 nan 0.000 0.477 62 N N -0.269 118.558 118.700 0.211 0.000 2.354 62 N HA -0.028 4.722 4.740 0.017 0.000 0.179 62 N C 0.296 175.863 175.510 0.096 0.000 1.021 62 N CA 0.977 54.094 53.050 0.112 0.000 0.887 62 N CB 0.121 38.651 38.487 0.072 0.000 0.974 62 N HN 0.765 nan 8.380 nan 0.000 0.437 63 T N -4.078 110.543 114.554 0.111 0.000 2.896 63 T HA 0.394 4.754 4.350 0.017 0.000 0.297 63 T C 1.178 175.889 174.700 0.019 0.000 1.108 63 T CA -0.787 61.344 62.100 0.051 0.000 1.004 63 T CB 1.807 70.689 68.868 0.023 0.000 1.159 63 T HN -0.270 nan 8.240 nan 0.000 0.499 64 V N 1.433 121.343 119.914 -0.008 0.000 2.427 64 V HA -0.075 4.056 4.120 0.017 0.000 0.248 64 V C 2.773 178.809 176.094 -0.097 0.000 1.051 64 V CA 2.238 64.510 62.300 -0.047 0.000 1.048 64 V CB -0.837 30.968 31.823 -0.030 0.000 0.666 64 V HN 1.046 nan 8.190 nan 0.000 0.456 65 K N 0.962 121.318 120.400 -0.073 0.000 2.002 65 K HA -0.270 4.061 4.320 0.017 0.000 0.209 65 K C 2.116 178.633 176.600 -0.139 0.000 1.048 65 K CA 2.222 58.458 56.287 -0.086 0.000 0.930 65 K CB -0.289 32.181 32.500 -0.050 0.000 0.714 65 K HN 0.380 nan 8.250 nan 0.000 0.438 66 E N 0.376 120.495 120.200 -0.135 0.000 2.085 66 E HA -0.162 4.199 4.350 0.017 0.000 0.194 66 E C 1.730 177.994 176.600 -0.559 0.000 0.994 66 E CA 1.717 57.993 56.400 -0.208 0.000 0.801 66 E CB -0.434 29.233 29.700 -0.054 0.000 0.743 66 E HN 0.437 nan 8.360 nan 0.000 0.453 67 A N 0.853 123.246 122.820 -0.711 0.000 1.902 67 A HA -0.229 4.101 4.320 0.017 0.000 0.217 67 A C 2.201 179.434 177.584 -0.585 0.000 1.181 67 A CA 1.931 53.297 52.037 -1.118 0.000 0.623 67 A CB -0.624 18.079 19.000 -0.495 0.000 0.818 67 A HN 0.272 nan 8.150 nan 0.000 0.443 68 K N -0.145 120.055 120.400 -0.333 0.000 2.026 68 K HA -0.178 4.152 4.320 0.017 0.000 0.208 68 K C 1.941 178.426 176.600 -0.191 0.000 1.048 68 K CA 1.591 57.753 56.287 -0.208 0.000 0.929 68 K CB -0.190 32.225 32.500 -0.142 0.000 0.713 68 K HN 0.621 nan 8.250 nan 0.000 0.439 69 E N 0.284 120.368 120.200 -0.193 0.000 2.077 69 E HA -0.203 4.158 4.350 0.017 0.000 0.193 69 E C 1.991 178.508 176.600 -0.139 0.000 0.989 69 E CA 0.827 57.145 56.400 -0.137 0.000 0.800 69 E CB -0.073 29.562 29.700 -0.109 0.000 0.746 69 E HN 0.375 nan 8.360 nan 0.000 0.452 70 Q N 0.005 119.672 119.800 -0.222 0.000 2.435 70 Q HA -0.027 4.323 4.340 0.017 0.000 0.207 70 Q C 1.863 177.820 176.000 -0.071 0.000 0.956 70 Q CA 1.531 57.254 55.803 -0.133 0.000 0.917 70 Q CB 0.277 28.943 28.738 -0.119 0.000 0.997 70 Q HN 0.502 nan 8.270 nan 0.000 0.497 71 T N -6.210 108.272 114.554 -0.119 0.000 2.969 71 T HA 0.326 4.687 4.350 0.017 0.000 0.258 71 T C 1.254 175.924 174.700 -0.050 0.000 0.962 71 T CA 0.605 62.675 62.100 -0.050 0.000 0.903 71 T CB 0.627 69.466 68.868 -0.048 0.000 1.177 71 T HN 0.233 nan 8.240 nan 0.000 0.511 72 G N 2.052 110.807 108.800 -0.075 0.000 2.160 72 G HA2 -0.005 3.966 3.960 0.017 0.000 0.251 72 G HA3 -0.005 3.966 3.960 0.017 0.000 0.251 72 G C 0.387 175.252 174.900 -0.058 0.000 1.008 72 G CA 0.079 45.144 45.100 -0.059 0.000 0.724 72 G HN 1.314 nan 8.290 nan 0.000 0.514 73 A N -0.257 122.519 122.820 -0.073 0.000 2.520 73 A HA 0.584 4.914 4.320 0.017 0.000 0.235 73 A C 1.554 179.097 177.584 -0.068 0.000 1.065 73 A CA 1.686 53.685 52.037 -0.064 0.000 0.764 73 A CB 0.251 19.205 19.000 -0.076 0.000 1.002 73 A HN 1.665 nan 8.150 nan 0.000 0.502 74 T N -1.630 112.889 114.554 -0.059 0.000 3.040 74 T HA 0.583 4.943 4.350 0.017 0.000 0.266 74 T C 0.251 174.902 174.700 -0.083 0.000 1.005 74 T CA 0.552 62.604 62.100 -0.080 0.000 0.906 74 T CB -0.025 68.801 68.868 -0.069 0.000 1.082 74 T HN 1.663 nan 8.240 nan 0.000 0.531 75 A N 0.583 123.369 122.820 -0.057 0.000 2.515 75 A HA 0.830 5.160 4.320 0.017 0.000 0.298 75 A C -0.677 176.882 177.584 -0.041 0.000 1.059 75 A CA -0.750 51.259 52.037 -0.046 0.000 0.698 75 A CB 2.006 20.991 19.000 -0.025 0.000 1.289 75 A HN 0.250 nan 8.150 nan 0.000 0.404 76 S N 0.100 115.777 115.700 -0.038 0.000 2.536 76 S HA 0.673 5.153 4.470 0.017 0.000 0.287 76 S C -1.556 173.023 174.600 -0.035 0.000 1.101 76 S CA -0.430 57.751 58.200 -0.032 0.000 0.950 76 S CB 1.533 64.714 63.200 -0.031 0.000 1.056 76 S HN 1.873 nan 8.310 nan 0.000 0.481 77 V N 6.391 126.290 119.914 -0.024 0.000 2.540 77 V HA 0.649 4.779 4.120 0.017 0.000 0.302 77 V C -1.097 174.942 176.094 -0.092 0.000 1.035 77 V CA -0.765 61.483 62.300 -0.087 0.000 0.873 77 V CB 1.350 33.141 31.823 -0.053 0.000 0.992 77 V HN 0.904 nan 8.190 nan 0.000 0.428 78 I N 7.214 127.661 120.570 -0.205 0.000 2.339 78 I HA 0.388 4.568 4.170 0.017 0.000 0.290 78 I C -0.818 175.147 176.117 -0.254 0.000 0.994 78 I CA -0.238 60.990 61.300 -0.120 0.000 1.191 78 I CB 1.483 39.449 38.000 -0.055 0.000 1.343 78 I HN 0.676 nan 8.210 nan 0.000 0.458 79 Y N 4.825 125.187 120.300 0.103 0.000 2.706 79 Y HA 0.282 4.843 4.550 0.018 0.000 0.255 79 Y C 0.368 176.342 175.900 0.123 0.000 1.163 79 Y CA -0.413 57.758 58.100 0.119 0.000 1.174 79 Y CB 0.566 39.124 38.460 0.164 0.000 1.200 79 Y HN 0.235 nan 8.280 nan 0.000 0.544 80 V N 3.071 123.117 119.914 0.220 0.000 2.715 80 V HA 0.085 4.215 4.120 0.017 0.000 0.299 80 V C -1.912 174.296 176.094 0.189 0.000 1.054 80 V CA -1.825 60.602 62.300 0.211 0.000 1.077 80 V CB 0.646 32.582 31.823 0.189 0.000 0.972 80 V HN 0.081 nan 8.190 nan 0.000 0.484 81 P HA 0.107 nan 4.420 nan 0.000 0.268 81 P C -2.073 175.254 177.300 0.045 0.000 1.208 81 P CA -1.013 62.164 63.100 0.128 0.000 0.777 81 P CB -0.063 31.727 31.700 0.151 0.000 0.875 82 P HA -0.165 nan 4.420 nan 0.000 0.216 82 P C -1.242 175.963 177.300 -0.159 0.000 1.154 82 P CA 2.452 65.516 63.100 -0.060 0.000 0.865 82 P CB -1.684 29.984 31.700 -0.053 0.000 0.789 83 P HA -0.105 nan 4.420 nan 0.000 0.221 83 P C 0.592 177.559 177.300 -0.556 0.000 1.145 83 P CA 1.310 64.072 63.100 -0.564 0.000 0.795 83 P CB -0.415 30.722 31.700 -0.938 0.000 0.775 84 F N -2.201 117.762 119.950 0.020 0.000 2.682 84 F HA 0.447 4.985 4.527 0.018 0.000 0.308 84 F C 2.108 177.920 175.800 0.019 0.000 1.093 84 F CA -0.379 57.633 58.000 0.020 0.000 1.244 84 F CB -1.183 37.833 39.000 0.027 0.000 1.052 84 F HN -0.170 nan 8.300 nan 0.000 0.573 85 A N 0.634 123.533 122.820 0.133 0.000 1.933 85 A HA -0.011 4.319 4.320 0.017 0.000 0.218 85 A C 2.451 180.072 177.584 0.062 0.000 1.175 85 A CA 1.820 53.913 52.037 0.093 0.000 0.628 85 A CB -0.975 18.055 19.000 0.051 0.000 0.814 85 A HN 0.269 nan 8.150 nan 0.000 0.444 86 A N -0.206 122.640 122.820 0.044 0.000 1.933 86 A HA 0.191 4.521 4.320 0.017 0.000 0.218 86 A C 2.458 180.066 177.584 0.039 0.000 1.175 86 A CA 1.915 53.967 52.037 0.025 0.000 0.628 86 A CB -0.868 18.136 19.000 0.008 0.000 0.814 86 A HN 1.008 nan 8.150 nan 0.000 0.444 87 A N -0.122 122.740 122.820 0.070 0.000 1.930 87 A HA 0.211 4.541 4.320 0.017 0.000 0.217 87 A C 2.486 180.104 177.584 0.057 0.000 1.175 87 A CA 1.874 53.952 52.037 0.068 0.000 0.627 87 A CB -0.954 18.107 19.000 0.102 0.000 0.815 87 A HN 0.990 nan 8.150 nan 0.000 0.443 88 A N 0.255 123.120 122.820 0.074 0.000 1.883 88 A HA -0.133 4.197 4.320 0.017 0.000 0.217 88 A C 2.113 179.717 177.584 0.032 0.000 1.186 88 A CA 1.654 53.725 52.037 0.058 0.000 0.624 88 A CB -0.680 18.366 19.000 0.077 0.000 0.822 88 A HN 0.501 nan 8.150 nan 0.000 0.444 89 I N -0.028 120.556 120.570 0.025 0.000 2.226 89 I HA -0.267 3.914 4.170 0.017 0.000 0.245 89 I C 2.188 178.307 176.117 0.004 0.000 1.100 89 I CA 1.234 62.539 61.300 0.007 0.000 1.374 89 I CB -0.511 37.489 38.000 0.000 0.000 1.057 89 I HN 0.305 nan 8.210 nan 0.000 0.413 90 N N 0.665 119.370 118.700 0.008 0.000 2.120 90 N HA -0.229 4.521 4.740 0.017 0.000 0.188 90 N C 1.791 177.303 175.510 0.004 0.000 1.024 90 N CA 1.276 54.328 53.050 0.004 0.000 0.852 90 N CB -0.276 38.215 38.487 0.007 0.000 1.003 90 N HN 0.452 nan 8.380 nan 0.000 0.424 91 E N 0.566 120.771 120.200 0.009 0.000 2.085 91 E HA -0.127 4.233 4.350 0.017 0.000 0.194 91 E C 1.749 178.347 176.600 -0.003 0.000 0.994 91 E CA 1.112 57.515 56.400 0.005 0.000 0.801 91 E CB 0.013 29.720 29.700 0.011 0.000 0.743 91 E HN 0.330 nan 8.360 nan 0.000 0.453 92 A N 0.816 123.635 122.820 -0.003 0.000 1.898 92 A HA -0.123 4.207 4.320 0.017 0.000 0.216 92 A C 2.125 179.702 177.584 -0.012 0.000 1.181 92 A CA 1.097 53.127 52.037 -0.012 0.000 0.620 92 A CB -0.514 18.479 19.000 -0.011 0.000 0.819 92 A HN 0.300 nan 8.150 nan 0.000 0.442 93 I N 0.068 120.634 120.570 -0.005 0.000 2.179 93 I HA -0.255 3.926 4.170 0.017 0.000 0.242 93 I C 1.793 177.908 176.117 -0.004 0.000 1.088 93 I CA 1.542 62.841 61.300 -0.001 0.000 1.357 93 I CB -0.470 37.528 38.000 -0.003 0.000 1.051 93 I HN 0.227 nan 8.210 nan 0.000 0.409 94 D N 1.049 121.446 120.400 -0.005 0.000 2.182 94 D HA -0.147 4.503 4.640 0.017 0.000 0.201 94 D C 2.004 178.296 176.300 -0.013 0.000 0.986 94 D CA 1.491 55.487 54.000 -0.006 0.000 0.847 94 D CB -0.098 40.699 40.800 -0.005 0.000 0.942 94 D HN 0.385 nan 8.370 nan 0.000 0.467 95 A N 0.177 122.986 122.820 -0.019 0.000 2.251 95 A HA 0.006 4.336 4.320 0.017 0.000 0.209 95 A C 0.530 178.093 177.584 -0.036 0.000 1.187 95 A CA 0.179 52.197 52.037 -0.031 0.000 0.823 95 A CB -0.307 18.668 19.000 -0.042 0.000 0.846 95 A HN 0.214 nan 8.150 nan 0.000 0.486 96 E N -0.945 119.239 120.200 -0.026 0.000 2.476 96 E HA -0.146 4.215 4.350 0.017 0.000 0.251 96 E C -0.580 175.988 176.600 -0.055 0.000 1.130 96 E CA 0.387 56.770 56.400 -0.028 0.000 0.736 96 E CB -2.155 27.530 29.700 -0.024 0.000 1.298 96 E HN 0.350 nan 8.360 nan 0.000 0.400 97 V N 0.394 120.274 119.914 -0.057 0.000 2.485 97 V HA -0.041 4.089 4.120 0.017 0.000 0.287 97 V C -0.897 175.128 176.094 -0.114 0.000 1.022 97 V CA -0.447 61.804 62.300 -0.083 0.000 1.067 97 V CB 0.597 32.382 31.823 -0.064 0.000 0.967 97 V HN 0.089 nan 8.190 nan 0.000 0.479 98 P HA -0.132 nan 4.420 nan 0.000 0.216 98 P C 0.018 177.174 177.300 -0.241 0.000 1.157 98 P CA 1.153 63.987 63.100 -0.444 0.000 0.880 98 P CB 0.199 31.471 31.700 -0.713 0.000 0.791 99 L N -1.325 119.819 121.223 -0.130 0.000 2.381 99 L HA 0.444 4.794 4.340 0.017 0.000 0.274 99 L C -1.270 175.582 176.870 -0.030 0.000 0.988 99 L CA -0.761 54.059 54.840 -0.034 0.000 0.824 99 L CB 2.084 44.139 42.059 -0.008 0.000 1.263 99 L HN -0.394 nan 8.230 nan 0.000 0.410 100 V N 5.601 125.508 119.914 -0.011 0.000 2.487 100 V HA 0.559 4.689 4.120 0.017 0.000 0.298 100 V C -0.576 175.499 176.094 -0.032 0.000 1.028 100 V CA -0.698 61.589 62.300 -0.022 0.000 0.860 100 V CB 1.885 33.702 31.823 -0.011 0.000 0.991 100 V HN 0.491 nan 8.190 nan 0.000 0.427 101 V N 4.069 123.947 119.914 -0.059 0.000 2.334 101 V HA 0.293 4.424 4.120 0.017 0.000 0.281 101 V C -0.085 175.932 176.094 -0.129 0.000 1.016 101 V CA -0.438 61.810 62.300 -0.087 0.000 0.832 101 V CB 1.511 33.277 31.823 -0.095 0.000 0.999 101 V HN 1.013 nan 8.190 nan 0.000 0.439 102 C N 6.882 126.115 119.300 -0.112 0.000 2.223 102 C HA 0.444 4.914 4.460 0.017 0.000 0.324 102 C C 1.615 176.514 174.990 -0.151 0.000 1.196 102 C CA -0.530 58.413 59.018 -0.126 0.000 1.628 102 C CB -0.764 26.934 27.740 -0.069 0.000 2.229 102 C HN 0.810 nan 8.230 nan 0.000 0.486 103 I N 3.431 123.853 120.570 -0.248 0.000 2.406 103 I HA -0.028 4.153 4.170 0.017 0.000 0.249 103 I C 1.759 177.823 176.117 -0.089 0.000 1.122 103 I CA 0.849 62.020 61.300 -0.215 0.000 1.431 103 I CB -1.557 36.200 38.000 -0.406 0.000 1.087 103 I HN 0.620 nan 8.210 nan 0.000 0.424 104 T N 3.693 118.209 114.554 -0.062 0.000 2.658 104 T HA -0.148 4.212 4.350 0.017 0.000 0.252 104 T C 0.480 175.186 174.700 0.009 0.000 1.021 104 T CA 0.557 62.663 62.100 0.011 0.000 1.169 104 T CB -0.051 68.830 68.868 0.022 0.000 1.015 104 T HN 0.339 nan 8.240 nan 0.000 0.489 105 E N 1.639 121.858 120.200 0.032 0.000 2.204 105 E HA 0.487 4.848 4.350 0.017 0.000 0.276 105 E C 0.974 177.589 176.600 0.026 0.000 0.974 105 E CA -0.193 56.223 56.400 0.027 0.000 0.815 105 E CB 0.658 30.386 29.700 0.046 0.000 1.119 105 E HN 0.799 nan 8.360 nan 0.000 0.393 106 G N 3.874 112.685 108.800 0.019 0.000 2.163 106 G HA2 -0.203 3.768 3.960 0.017 0.000 0.213 106 G HA3 -0.203 3.768 3.960 0.017 0.000 0.213 106 G C 0.157 175.057 174.900 0.001 0.000 0.991 106 G CA -0.102 45.005 45.100 0.012 0.000 0.653 106 G HN 0.529 nan 8.290 nan 0.000 0.518 107 I N 2.020 122.591 120.570 0.002 0.000 2.588 107 I HA 0.202 4.382 4.170 0.017 0.000 0.283 107 I C -1.459 174.658 176.117 0.001 0.000 1.119 107 I CA -1.649 59.648 61.300 -0.005 0.000 1.419 107 I CB 0.666 38.666 38.000 -0.000 0.000 1.394 107 I HN -0.099 nan 8.210 nan 0.000 0.562 108 P HA 0.000 nan 4.420 nan 0.000 0.266 108 P C 0.185 177.487 177.300 0.002 0.000 1.195 108 P CA 0.033 63.127 63.100 -0.009 0.000 0.768 108 P CB 0.505 32.188 31.700 -0.028 0.000 0.838 109 Q N 1.442 121.258 119.800 0.027 0.000 2.096 109 Q HA -0.276 4.074 4.340 0.017 0.000 0.204 109 Q C 1.971 177.918 176.000 -0.087 0.000 0.982 109 Q CA 1.536 57.370 55.803 0.051 0.000 0.850 109 Q CB -0.143 28.675 28.738 0.133 0.000 0.901 109 Q HN 0.587 nan 8.270 nan 0.000 0.422 110 Q N 0.567 120.314 119.800 -0.088 0.000 2.084 110 Q HA -0.218 4.132 4.340 0.017 0.000 0.202 110 Q C 1.156 177.082 176.000 -0.122 0.000 0.978 110 Q CA 1.614 57.339 55.803 -0.130 0.000 0.844 110 Q CB 0.135 28.821 28.738 -0.087 0.000 0.898 110 Q HN 0.327 nan 8.270 nan 0.000 0.426 111 D N -0.220 120.134 120.400 -0.077 0.000 2.104 111 D HA -0.182 4.468 4.640 0.017 0.000 0.194 111 D C 1.752 178.012 176.300 -0.066 0.000 0.994 111 D CA 1.193 55.156 54.000 -0.061 0.000 0.830 111 D CB -0.059 40.718 40.800 -0.038 0.000 0.959 111 D HN 0.260 nan 8.370 nan 0.000 0.452 112 M N 0.072 119.636 119.600 -0.060 0.000 2.229 112 M HA -0.056 4.434 4.480 0.017 0.000 0.264 112 M C 2.190 178.421 176.300 -0.115 0.000 1.063 112 M CA 0.507 55.783 55.300 -0.040 0.000 1.114 112 M CB -0.663 31.970 32.600 0.054 0.000 1.387 112 M HN -0.069 nan 8.290 nan 0.000 0.420 113 V N 0.015 119.765 119.914 -0.275 0.000 2.407 113 V HA -0.266 3.864 4.120 0.017 0.000 0.248 113 V C 2.441 178.439 176.094 -0.161 0.000 1.055 113 V CA 1.584 63.662 62.300 -0.371 0.000 1.049 113 V CB -0.619 30.878 31.823 -0.543 0.000 0.662 113 V HN 0.440 nan 8.190 nan 0.000 0.455 114 R N -0.652 119.772 120.500 -0.126 0.000 2.075 114 R HA -0.089 4.261 4.340 0.017 0.000 0.232 114 R C 2.270 178.556 176.300 -0.022 0.000 1.126 114 R CA 1.256 57.310 56.100 -0.075 0.000 0.963 114 R CB -0.534 29.716 30.300 -0.084 0.000 0.858 114 R HN 0.373 nan 8.270 nan 0.000 0.435 115 V N 1.503 121.394 119.914 -0.038 0.000 2.295 115 V HA -0.279 3.851 4.120 0.017 0.000 0.246 115 V C 2.324 178.388 176.094 -0.051 0.000 1.049 115 V CA 1.784 64.064 62.300 -0.033 0.000 1.024 115 V CB -0.402 31.402 31.823 -0.032 0.000 0.648 115 V HN 0.290 nan 8.190 nan 0.000 0.447 116 K N -1.019 119.348 120.400 -0.055 0.000 2.147 116 K HA -0.246 4.084 4.320 0.017 0.000 0.205 116 K C 2.295 178.836 176.600 -0.098 0.000 1.049 116 K CA 1.427 57.659 56.287 -0.091 0.000 0.936 116 K CB -0.278 32.201 32.500 -0.036 0.000 0.722 116 K HN 0.602 nan 8.250 nan 0.000 0.446 117 H N 1.028 120.028 119.070 -0.117 0.000 2.321 117 H HA -0.087 4.478 4.556 0.014 0.000 0.300 117 H C 1.830 177.098 175.328 -0.099 0.000 1.087 117 H CA 1.848 57.837 56.048 -0.098 0.000 1.319 117 H CB 0.287 29.998 29.762 -0.085 0.000 1.379 117 H HN 0.209 nan 8.280 nan 0.000 0.501 118 R N -0.162 120.354 120.500 0.027 0.000 2.075 118 R HA -0.109 4.242 4.340 0.017 0.000 0.232 118 R C 2.617 178.844 176.300 -0.121 0.000 1.126 118 R CA 1.026 57.114 56.100 -0.021 0.000 0.963 118 R CB -0.455 29.846 30.300 0.002 0.000 0.858 118 R HN 0.185 nan 8.270 nan 0.000 0.435 119 L N 1.443 122.556 121.223 -0.183 0.000 2.013 119 L HA -0.177 4.173 4.340 0.017 0.000 0.212 119 L C 2.050 178.628 176.870 -0.487 0.000 1.073 119 L CA 1.695 56.328 54.840 -0.345 0.000 0.753 119 L CB -0.352 41.437 42.059 -0.450 0.000 0.890 119 L HN 0.156 nan 8.230 nan 0.000 0.432 120 L N -1.071 119.901 121.223 -0.419 0.000 2.456 120 L HA -0.121 4.229 4.340 0.017 0.000 0.224 120 L C 1.584 178.369 176.870 -0.141 0.000 1.148 120 L CA 0.600 55.262 54.840 -0.296 0.000 0.825 120 L CB -0.396 41.529 42.059 -0.223 0.000 0.937 120 L HN 0.228 nan 8.230 nan 0.000 0.450 121 R N 0.116 120.530 120.500 -0.144 0.000 2.552 121 R HA 0.104 4.455 4.340 0.017 0.000 0.314 121 R C -0.428 175.858 176.300 -0.023 0.000 1.041 121 R CA -0.142 55.908 56.100 -0.082 0.000 1.076 121 R CB 0.380 30.610 30.300 -0.116 0.000 1.290 121 R HN 0.310 nan 8.270 nan 0.000 0.563 122 Q N -2.721 117.087 119.800 0.012 0.000 2.590 122 Q HA 0.527 4.877 4.340 0.017 0.000 0.295 122 Q C -0.083 175.999 176.000 0.136 0.000 0.973 122 Q CA -0.887 54.947 55.803 0.053 0.000 0.768 122 Q CB 1.064 29.823 28.738 0.034 0.000 1.479 122 Q HN -0.044 nan 8.270 nan 0.000 0.419 123 G N -0.238 108.635 108.800 0.122 0.000 4.008 123 G HA2 0.134 4.104 3.960 0.017 0.000 0.278 123 G HA3 0.134 4.104 3.960 0.017 0.000 0.278 123 G C 0.219 175.194 174.900 0.125 0.000 1.021 123 G CA -0.336 44.845 45.100 0.135 0.000 0.833 123 G HN 0.290 nan 8.290 nan 0.000 0.454 124 K N 0.459 120.931 120.400 0.120 0.000 2.166 124 K HA 0.097 4.427 4.320 0.017 0.000 0.201 124 K C 0.401 177.071 176.600 0.116 0.000 1.052 124 K CA 0.698 57.049 56.287 0.107 0.000 0.969 124 K CB 0.052 32.582 32.500 0.050 0.000 0.761 124 K HN 0.133 nan 8.250 nan 0.000 0.459 125 T N 2.351 116.986 114.554 0.134 0.000 2.758 125 T HA 0.268 4.629 4.350 0.017 0.000 0.285 125 T C -0.325 174.530 174.700 0.258 0.000 0.981 125 T CA -0.567 61.613 62.100 0.133 0.000 0.965 125 T CB 1.507 70.422 68.868 0.078 0.000 0.927 125 T HN -0.062 nan 8.240 nan 0.000 0.448 126 R N 3.328 123.944 120.500 0.194 0.000 2.265 126 R HA 0.596 4.947 4.340 0.017 0.000 0.319 126 R C -1.337 175.052 176.300 0.149 0.000 1.006 126 R CA -0.905 55.294 56.100 0.166 0.000 0.880 126 R CB 0.124 30.462 30.300 0.065 0.000 1.077 126 R HN 0.504 nan 8.270 nan 0.000 0.454 127 L N 5.724 127.076 121.223 0.215 0.000 2.322 127 L HA 0.611 4.961 4.340 0.017 0.000 0.281 127 L C -1.185 175.720 176.870 0.059 0.000 1.014 127 L CA -0.373 54.529 54.840 0.103 0.000 0.815 127 L CB 1.204 43.309 42.059 0.076 0.000 1.247 127 L HN 0.735 nan 8.230 nan 0.000 0.421 128 I N 5.510 126.078 120.570 -0.002 0.000 2.404 128 I HA 0.821 5.001 4.170 0.017 0.000 0.293 128 I C 0.635 176.717 176.117 -0.057 0.000 0.992 128 I CA -0.166 61.108 61.300 -0.042 0.000 1.149 128 I CB 1.363 39.325 38.000 -0.062 0.000 1.315 128 I HN 0.888 nan 8.210 nan 0.000 0.446 129 G N 7.059 115.816 108.800 -0.072 0.000 2.466 129 G HA2 -0.084 3.886 3.960 0.017 0.000 0.316 129 G HA3 -0.084 3.886 3.960 0.017 0.000 0.316 129 G C -3.162 171.704 174.900 -0.057 0.000 1.270 129 G CA -0.934 44.119 45.100 -0.078 0.000 0.982 129 G HN 0.437 nan 8.290 nan 0.000 0.506 130 P HA 0.268 nan 4.420 nan 0.000 0.297 130 P C 0.389 177.646 177.300 -0.072 0.000 1.303 130 P CA 0.468 63.536 63.100 -0.054 0.000 0.753 130 P CB 0.294 31.976 31.700 -0.030 0.000 1.281 131 N N -2.235 116.429 118.700 -0.061 0.000 2.725 131 N HA -0.163 4.588 4.740 0.017 0.000 0.251 131 N C -0.825 174.629 175.510 -0.093 0.000 1.031 131 N CA 0.631 53.644 53.050 -0.062 0.000 0.720 131 N CB -1.849 36.598 38.487 -0.068 0.000 0.930 131 N HN 0.698 nan 8.380 nan 0.000 0.543 132 C N -2.252 116.999 119.300 -0.081 0.000 2.889 132 C HA 0.804 5.274 4.460 0.017 0.000 0.307 132 C C -1.149 173.812 174.990 -0.048 0.000 1.251 132 C CA -1.217 57.753 59.018 -0.081 0.000 1.593 132 C CB 1.806 29.488 27.740 -0.097 0.000 2.104 132 C HN 0.248 nan 8.230 nan 0.000 0.476 133 P HA 0.286 nan 4.420 nan 0.000 0.235 133 P C 0.802 178.107 177.300 0.008 0.000 1.177 133 P CA 1.856 64.979 63.100 0.039 0.000 0.785 133 P CB 0.317 32.089 31.700 0.120 0.000 0.885 134 G N -0.773 108.014 108.800 -0.023 0.000 2.384 134 G HA2 -0.007 3.963 3.960 0.017 0.000 0.204 134 G HA3 -0.007 3.963 3.960 0.017 0.000 0.204 134 G C -1.551 173.333 174.900 -0.028 0.000 1.237 134 G CA -0.245 44.829 45.100 -0.043 0.000 1.060 134 G HN 0.294 nan 8.290 nan 0.000 0.514 135 V N 0.262 120.150 119.914 -0.042 0.000 2.876 135 V HA 0.881 5.011 4.120 0.017 0.000 0.312 135 V C -0.695 175.354 176.094 -0.074 0.000 1.085 135 V CA -0.429 61.845 62.300 -0.043 0.000 0.945 135 V CB 1.661 33.453 31.823 -0.052 0.000 1.017 135 V HN 1.417 nan 8.190 nan 0.000 0.428 136 I N 4.896 125.415 120.570 -0.085 0.000 2.607 136 I HA 0.531 4.712 4.170 0.017 0.000 0.290 136 I C -1.518 174.546 176.117 -0.089 0.000 1.129 136 I CA -0.581 60.624 61.300 -0.159 0.000 1.042 136 I CB 2.030 39.799 38.000 -0.386 0.000 1.242 136 I HN 0.759 nan 8.210 nan 0.000 0.421 137 N N 8.934 127.619 118.700 -0.025 0.000 2.621 137 N HA 0.456 5.206 4.740 0.017 0.000 0.237 137 N C -2.749 172.822 175.510 0.103 0.000 0.997 137 N CA -2.171 50.916 53.050 0.062 0.000 0.918 137 N CB 1.275 39.842 38.487 0.133 0.000 1.122 137 N HN 0.205 nan 8.380 nan 0.000 0.510 138 P HA 0.041 nan 4.420 nan 0.000 0.259 138 P C 0.771 178.183 177.300 0.187 0.000 1.163 138 P CA 0.926 64.129 63.100 0.172 0.000 0.760 138 P CB 0.297 32.096 31.700 0.166 0.000 0.762 139 G N 2.817 111.749 108.800 0.220 0.000 2.189 139 G HA2 -0.320 3.650 3.960 0.017 0.000 0.267 139 G HA3 -0.320 3.650 3.960 0.017 0.000 0.267 139 G C 0.802 175.733 174.900 0.051 0.000 0.975 139 G CA 0.568 45.683 45.100 0.026 0.000 0.644 139 G HN 0.570 nan 8.290 nan 0.000 0.537 140 E N -1.979 118.322 120.200 0.169 0.000 2.444 140 E HA 0.353 4.713 4.350 0.017 0.000 0.203 140 E C 0.450 177.160 176.600 0.184 0.000 0.847 140 E CA 0.609 57.090 56.400 0.135 0.000 1.142 140 E CB 1.159 30.933 29.700 0.124 0.000 1.125 140 E HN 0.550 nan 8.360 nan 0.000 0.521 141 C N 1.813 121.247 119.300 0.224 0.000 2.871 141 C HA 0.401 4.871 4.460 0.017 0.000 0.378 141 C C -1.729 173.294 174.990 0.054 0.000 1.052 141 C CA -0.731 58.386 59.018 0.166 0.000 1.250 141 C CB 0.713 28.515 27.740 0.104 0.000 1.689 141 C HN 0.205 nan 8.230 nan 0.000 0.506 142 K N 6.425 126.810 120.400 -0.025 0.000 2.394 142 K HA 0.701 5.031 4.320 0.017 0.000 0.260 142 K C -1.368 175.169 176.600 -0.106 0.000 0.967 142 K CA -0.486 55.648 56.287 -0.254 0.000 0.855 142 K CB 0.792 32.843 32.500 -0.749 0.000 1.101 142 K HN 0.803 nan 8.250 nan 0.000 0.433 143 I N 4.694 125.217 120.570 -0.079 0.000 2.464 143 I HA 0.459 4.639 4.170 0.017 0.000 0.277 143 I C 0.235 176.335 176.117 -0.029 0.000 1.040 143 I CA -0.339 60.948 61.300 -0.022 0.000 1.153 143 I CB 1.381 39.369 38.000 -0.019 0.000 1.274 143 I HN 1.020 nan 8.210 nan 0.000 0.469 144 G N 5.449 114.261 108.800 0.019 0.000 2.302 144 G HA2 -0.004 3.966 3.960 0.017 0.000 0.264 144 G HA3 -0.004 3.966 3.960 0.017 0.000 0.264 144 G C -0.042 174.858 174.900 0.001 0.000 1.335 144 G CA -0.318 44.785 45.100 0.005 0.000 0.982 144 G HN 0.581 nan 8.290 nan 0.000 0.473 145 I N -0.862 119.679 120.570 -0.047 0.000 3.956 145 I HA 0.421 4.601 4.170 0.017 0.000 0.333 145 I C 1.208 177.376 176.117 0.084 0.000 1.302 145 I CA -0.366 60.878 61.300 -0.092 0.000 1.122 145 I CB 0.107 38.010 38.000 -0.162 0.000 1.013 145 I HN 0.543 nan 8.210 nan 0.000 0.405 146 M N 2.968 122.609 119.600 0.068 0.000 2.245 146 M HA 0.450 4.940 4.480 0.017 0.000 0.330 146 M C -2.652 173.580 176.300 -0.113 0.000 1.098 146 M CA -1.924 53.347 55.300 -0.049 0.000 1.172 146 M CB -0.923 31.748 32.600 0.119 0.000 1.467 146 M HN -0.110 nan 8.290 nan 0.000 0.454 147 P HA 0.155 nan 4.420 nan 0.000 0.276 147 P C 0.669 177.985 177.300 0.027 0.000 1.253 147 P CA 0.120 63.175 63.100 -0.076 0.000 0.766 147 P CB 0.411 32.010 31.700 -0.169 0.000 0.845 148 G N 3.223 112.104 108.800 0.134 0.000 2.448 148 G HA2 -0.228 3.743 3.960 0.017 0.000 0.218 148 G HA3 -0.228 3.743 3.960 0.017 0.000 0.218 148 G C 1.340 176.462 174.900 0.371 0.000 1.135 148 G CA 0.313 45.540 45.100 0.212 0.000 0.784 148 G HN 0.719 nan 8.290 nan 0.000 0.543 149 H N 1.029 120.227 119.070 0.215 0.000 2.491 149 H HA 0.003 4.570 4.556 0.017 0.000 0.290 149 H C 2.252 177.655 175.328 0.125 0.000 1.050 149 H CA 1.024 57.168 56.048 0.160 0.000 1.309 149 H CB -0.526 29.290 29.762 0.089 0.000 1.392 149 H HN 0.551 nan 8.280 nan 0.000 0.554 150 I N -0.763 119.500 120.570 -0.512 0.000 3.111 150 I HA 0.088 4.268 4.170 0.017 0.000 0.272 150 I C -0.095 175.921 176.117 -0.170 0.000 1.268 150 I CA -0.070 61.028 61.300 -0.337 0.000 1.467 150 I CB -0.493 37.235 38.000 -0.454 0.000 1.087 150 I HN -0.046 nan 8.210 nan 0.000 0.467 151 H N 2.685 121.742 119.070 -0.021 0.000 2.551 151 H HA 0.542 5.108 4.556 0.017 0.000 0.358 151 H C -0.222 175.143 175.328 0.061 0.000 1.151 151 H CA -0.301 55.769 56.048 0.036 0.000 1.374 151 H CB 0.901 30.702 29.762 0.065 0.000 1.473 151 H HN 0.048 nan 8.280 nan 0.000 0.574 152 K N 2.424 122.931 120.400 0.179 0.000 2.581 152 K HA 0.187 4.518 4.320 0.017 0.000 0.249 152 K C -1.078 175.585 176.600 0.105 0.000 0.966 152 K CA -1.039 55.317 56.287 0.115 0.000 0.811 152 K CB 1.498 34.035 32.500 0.062 0.000 1.223 152 K HN 0.440 nan 8.250 nan 0.000 0.438 153 K N 2.164 122.625 120.400 0.101 0.000 2.472 153 K HA 0.239 4.569 4.320 0.017 0.000 0.280 153 K C -0.051 176.591 176.600 0.070 0.000 1.028 153 K CA 1.119 57.461 56.287 0.092 0.000 1.045 153 K CB 0.208 32.759 32.500 0.086 0.000 0.902 153 K HN 0.817 nan 8.250 nan 0.000 0.478 154 G N 3.433 112.274 108.800 0.068 0.000 2.635 154 G HA2 0.179 4.149 3.960 0.017 0.000 0.194 154 G HA3 0.179 4.149 3.960 0.017 0.000 0.194 154 G C -0.555 174.378 174.900 0.055 0.000 1.198 154 G CA -0.687 44.443 45.100 0.050 0.000 0.972 154 G HN 0.468 nan 8.290 nan 0.000 0.520 155 R N -0.650 119.870 120.500 0.032 0.000 2.365 155 R HA 0.358 4.709 4.340 0.017 0.000 0.223 155 R C 0.098 176.430 176.300 0.054 0.000 0.899 155 R CA 0.028 56.171 56.100 0.071 0.000 1.059 155 R CB 0.521 30.903 30.300 0.135 0.000 1.086 155 R HN 0.202 nan 8.270 nan 0.000 0.522 156 I N 1.289 121.844 120.570 -0.024 0.000 2.336 156 I HA 0.302 4.482 4.170 0.017 0.000 0.292 156 I C 0.677 176.688 176.117 -0.178 0.000 0.991 156 I CA -0.999 60.258 61.300 -0.072 0.000 1.227 156 I CB 1.054 39.000 38.000 -0.090 0.000 1.366 156 I HN 0.019 nan 8.210 nan 0.000 0.466 157 G N 7.132 115.692 108.800 -0.401 0.000 2.353 157 G HA2 0.650 4.620 3.960 0.017 0.000 0.284 157 G HA3 0.650 4.620 3.960 0.017 0.000 0.284 157 G C -0.438 174.039 174.900 -0.705 0.000 1.172 157 G CA -0.363 44.170 45.100 -0.944 0.000 0.854 157 G HN 0.519 nan 8.290 nan 0.000 0.485 158 I N 2.051 122.446 120.570 -0.291 0.000 2.436 158 I HA 0.361 4.541 4.170 0.017 0.000 0.289 158 I C -0.632 175.655 176.117 0.283 0.000 1.010 158 I CA -1.025 60.293 61.300 0.029 0.000 1.098 158 I CB 2.165 40.205 38.000 0.067 0.000 1.266 158 I HN 0.260 nan 8.210 nan 0.000 0.434 159 V N 5.620 125.749 119.914 0.358 0.000 2.604 159 V HA 0.774 4.904 4.120 0.017 0.000 0.305 159 V C -0.750 175.546 176.094 0.337 0.000 1.043 159 V CA 0.043 62.564 62.300 0.368 0.000 0.888 159 V CB 2.087 34.185 31.823 0.459 0.000 0.995 159 V HN 0.811 nan 8.190 nan 0.000 0.429 160 S N 4.906 120.728 115.700 0.203 0.000 2.533 160 S HA 0.530 5.011 4.470 0.017 0.000 0.271 160 S C 0.130 174.746 174.600 0.026 0.000 1.143 160 S CA -0.703 57.619 58.200 0.203 0.000 0.891 160 S CB 2.028 65.317 63.200 0.149 0.000 1.105 160 S HN 0.817 nan 8.310 nan 0.000 0.468 161 R N 1.318 121.854 120.500 0.060 0.000 2.310 161 R HA 0.213 4.564 4.340 0.017 0.000 0.202 161 R C 0.155 176.447 176.300 -0.012 0.000 0.933 161 R CA 0.238 56.297 56.100 -0.068 0.000 1.054 161 R CB 0.386 30.680 30.300 -0.011 0.000 0.985 161 R HN 0.444 nan 8.270 nan 0.000 0.489 162 S N -1.477 114.265 115.700 0.070 0.000 2.557 162 S HA 0.422 4.903 4.470 0.017 0.000 0.291 162 S C 0.829 175.411 174.600 -0.030 0.000 1.116 162 S CA -0.734 57.539 58.200 0.122 0.000 0.992 162 S CB 1.800 65.100 63.200 0.166 0.000 1.028 162 S HN 0.187 nan 8.310 nan 0.000 0.484 163 G N 2.302 111.051 108.800 -0.085 0.000 2.464 163 G HA2 -0.130 3.840 3.960 0.017 0.000 0.214 163 G HA3 -0.130 3.840 3.960 0.017 0.000 0.214 163 G C 1.497 175.869 174.900 -0.879 0.000 1.218 163 G CA 1.450 46.348 45.100 -0.337 0.000 0.794 163 G HN 0.997 nan 8.290 nan 0.000 0.542 164 T N -0.122 114.046 114.554 -0.643 0.000 2.737 164 T HA -0.108 4.252 4.350 0.017 0.000 0.269 164 T C 2.252 176.743 174.700 -0.349 0.000 1.040 164 T CA 1.298 63.052 62.100 -0.576 0.000 1.142 164 T CB -0.265 68.499 68.868 -0.173 0.000 0.861 164 T HN -0.001 nan 8.240 nan 0.000 0.456 165 L N 1.608 122.710 121.223 -0.202 0.000 2.156 165 L HA 0.079 4.429 4.340 0.017 0.000 0.208 165 L C 2.766 179.594 176.870 -0.070 0.000 1.095 165 L CA 1.520 56.314 54.840 -0.077 0.000 0.770 165 L CB -1.489 40.592 42.059 0.035 0.000 0.914 165 L HN 0.346 nan 8.230 nan 0.000 0.439 166 T N -1.283 113.194 114.554 -0.128 0.000 2.746 166 T HA -0.207 4.153 4.350 0.017 0.000 0.267 166 T C 1.731 176.475 174.700 0.074 0.000 1.039 166 T CA 1.476 63.565 62.100 -0.018 0.000 1.142 166 T CB -0.365 68.511 68.868 0.012 0.000 0.866 166 T HN 0.180 nan 8.240 nan 0.000 0.444 167 Y N 1.851 122.156 120.300 0.008 0.000 2.256 167 Y HA -0.043 4.517 4.550 0.018 0.000 0.288 167 Y C 2.533 178.416 175.900 -0.028 0.000 1.155 167 Y CA -0.119 57.956 58.100 -0.041 0.000 1.203 167 Y CB -0.911 37.529 38.460 -0.033 0.000 0.980 167 Y HN 0.199 nan 8.280 nan 0.000 0.530 168 E N 0.054 120.315 120.200 0.101 0.000 2.051 168 E HA -0.163 4.197 4.350 0.017 0.000 0.192 168 E C 2.485 179.109 176.600 0.040 0.000 0.991 168 E CA 1.226 57.661 56.400 0.059 0.000 0.799 168 E CB -0.473 29.213 29.700 -0.023 0.000 0.748 168 E HN 0.387 nan 8.360 nan 0.000 0.449 169 A N 0.810 123.643 122.820 0.021 0.000 1.933 169 A HA -0.125 4.205 4.320 0.017 0.000 0.218 169 A C 2.600 180.181 177.584 -0.005 0.000 1.175 169 A CA 1.409 53.449 52.037 0.006 0.000 0.628 169 A CB -0.559 18.458 19.000 0.028 0.000 0.814 169 A HN 0.134 nan 8.150 nan 0.000 0.444 170 V N -0.477 119.439 119.914 0.004 0.000 2.270 170 V HA -0.274 3.857 4.120 0.017 0.000 0.245 170 V C 2.461 178.518 176.094 -0.061 0.000 1.043 170 V CA 2.096 64.361 62.300 -0.059 0.000 1.014 170 V CB -1.056 30.639 31.823 -0.213 0.000 0.645 170 V HN 0.798 nan 8.190 nan 0.000 0.447 171 H N 0.167 119.169 119.070 -0.113 0.000 2.319 171 H HA -0.234 4.332 4.556 0.017 0.000 0.297 171 H C 2.453 177.737 175.328 -0.073 0.000 1.097 171 H CA 2.355 58.343 56.048 -0.099 0.000 1.285 171 H CB 0.195 29.914 29.762 -0.071 0.000 1.368 171 H HN 0.511 nan 8.280 nan 0.000 0.495 172 Q N -0.399 119.287 119.800 -0.191 0.000 2.084 172 Q HA -0.107 4.243 4.340 0.017 0.000 0.202 172 Q C 2.450 178.343 176.000 -0.178 0.000 0.978 172 Q CA 2.159 57.831 55.803 -0.218 0.000 0.844 172 Q CB 0.028 28.696 28.738 -0.116 0.000 0.898 172 Q HN 0.610 nan 8.270 nan 0.000 0.426 173 T N -2.811 111.669 114.554 -0.124 0.000 3.023 173 T HA -0.027 4.334 4.350 0.017 0.000 0.266 173 T C 1.865 176.499 174.700 -0.109 0.000 1.093 173 T CA 1.292 63.327 62.100 -0.108 0.000 1.129 173 T CB -0.219 68.598 68.868 -0.084 0.000 0.899 173 T HN 0.063 nan 8.240 nan 0.000 0.491 174 T N 2.156 116.638 114.554 -0.119 0.000 2.812 174 T HA -0.026 4.334 4.350 0.017 0.000 0.264 174 T C 2.120 176.744 174.700 -0.126 0.000 1.042 174 T CA 1.127 63.172 62.100 -0.093 0.000 1.140 174 T CB -0.288 68.539 68.868 -0.069 0.000 0.870 174 T HN 0.486 nan 8.240 nan 0.000 0.445 175 Q N 0.769 120.439 119.800 -0.215 0.000 2.170 175 Q HA -0.067 4.283 4.340 0.017 0.000 0.203 175 Q C 2.287 178.193 176.000 -0.157 0.000 0.976 175 Q CA 1.290 56.970 55.803 -0.205 0.000 0.858 175 Q CB -0.278 28.285 28.738 -0.293 0.000 0.907 175 Q HN 0.552 nan 8.270 nan 0.000 0.433 176 V N -3.525 116.294 119.914 -0.159 0.000 3.646 176 V HA 0.367 4.498 4.120 0.017 0.000 0.277 176 V C 1.111 177.155 176.094 -0.083 0.000 1.274 176 V CA 0.647 62.851 62.300 -0.161 0.000 1.164 176 V CB -0.528 31.179 31.823 -0.192 0.000 0.926 176 V HN 0.412 nan 8.190 nan 0.000 0.442 177 G N 0.671 109.429 108.800 -0.070 0.000 2.184 177 G HA2 -0.318 3.652 3.960 0.017 0.000 0.264 177 G HA3 -0.318 3.652 3.960 0.017 0.000 0.264 177 G C 0.565 175.443 174.900 -0.035 0.000 0.975 177 G CA 0.816 45.895 45.100 -0.036 0.000 0.642 177 G HN 0.541 nan 8.290 nan 0.000 0.536 178 L N 0.281 121.463 121.223 -0.069 0.000 2.131 178 L HA 0.384 4.734 4.340 0.017 0.000 0.206 178 L C 2.073 178.900 176.870 -0.072 0.000 1.087 178 L CA 1.181 55.950 54.840 -0.117 0.000 0.767 178 L CB -0.675 41.238 42.059 -0.244 0.000 0.917 178 L HN 1.199 nan 8.230 nan 0.000 0.441 179 G N -0.052 108.717 108.800 -0.052 0.000 2.796 179 G HA2 -0.220 3.750 3.960 0.017 0.000 0.226 179 G HA3 -0.220 3.750 3.960 0.017 0.000 0.226 179 G C -0.797 174.100 174.900 -0.006 0.000 1.381 179 G CA -0.592 44.502 45.100 -0.010 0.000 0.867 179 G HN 0.267 nan 8.290 nan 0.000 0.552 180 Q N -0.822 119.002 119.800 0.039 0.000 2.356 180 Q HA 0.680 5.030 4.340 0.017 0.000 0.270 180 Q C 1.040 177.076 176.000 0.060 0.000 1.058 180 Q CA -0.134 55.693 55.803 0.040 0.000 0.802 180 Q CB 2.001 30.793 28.738 0.089 0.000 1.303 180 Q HN 0.936 nan 8.270 nan 0.000 0.444 181 S N 1.464 117.186 115.700 0.036 0.000 2.348 181 S HA 0.191 4.671 4.470 0.017 0.000 0.219 181 S C 0.288 174.938 174.600 0.085 0.000 1.033 181 S CA 0.371 58.627 58.200 0.093 0.000 0.974 181 S CB 0.181 63.447 63.200 0.109 0.000 0.868 181 S HN 0.463 nan 8.310 nan 0.000 0.459 182 L N -0.099 121.136 121.223 0.020 0.000 2.513 182 L HA 0.609 4.959 4.340 0.017 0.000 0.261 182 L C -1.752 175.173 176.870 0.091 0.000 0.945 182 L CA -0.620 54.217 54.840 -0.005 0.000 0.848 182 L CB 1.944 43.892 42.059 -0.185 0.000 1.334 182 L HN 0.431 nan 8.230 nan 0.000 0.407 183 C N 4.836 124.187 119.300 0.085 0.000 2.319 183 C HA 0.895 5.366 4.460 0.017 0.000 0.323 183 C C -0.854 174.199 174.990 0.104 0.000 1.277 183 C CA -0.374 58.727 59.018 0.139 0.000 1.517 183 C CB 0.668 28.512 27.740 0.174 0.000 2.206 183 C HN 0.596 nan 8.230 nan 0.000 0.486 184 V N 5.531 125.526 119.914 0.136 0.000 2.444 184 V HA 0.635 4.765 4.120 0.017 0.000 0.294 184 V C 0.713 176.827 176.094 0.034 0.000 1.022 184 V CA -0.215 62.110 62.300 0.043 0.000 0.850 184 V CB 1.593 33.395 31.823 -0.034 0.000 0.992 184 V HN 1.068 nan 8.190 nan 0.000 0.426 185 G N 3.929 112.730 108.800 0.001 0.000 2.404 185 G HA2 0.488 4.458 3.960 0.017 0.000 0.316 185 G HA3 0.488 4.458 3.960 0.017 0.000 0.316 185 G C 0.690 175.535 174.900 -0.093 0.000 1.074 185 G CA -0.439 44.645 45.100 -0.027 0.000 0.989 185 G HN 0.955 nan 8.290 nan 0.000 0.430 186 I N 1.197 121.672 120.570 -0.159 0.000 3.564 186 I HA 0.384 4.565 4.170 0.017 0.000 0.294 186 I C 1.022 177.015 176.117 -0.207 0.000 1.289 186 I CA 0.308 61.480 61.300 -0.213 0.000 1.325 186 I CB -0.547 37.247 38.000 -0.344 0.000 1.039 186 I HN 0.648 nan 8.210 nan 0.000 0.474 187 G N 0.857 109.540 108.800 -0.195 0.000 2.707 187 G HA2 -0.106 3.864 3.960 0.017 0.000 0.686 187 G HA3 -0.106 3.864 3.960 0.017 0.000 0.686 187 G C 0.256 174.958 174.900 -0.330 0.000 1.315 187 G CA -0.485 44.481 45.100 -0.224 0.000 0.832 187 G HN 0.498 nan 8.290 nan 0.000 0.573 188 G N -0.491 108.018 108.800 -0.487 0.000 3.189 188 G HA2 0.437 4.408 3.960 0.017 0.000 0.225 188 G HA3 0.437 4.408 3.960 0.017 0.000 0.225 188 G C 0.102 174.800 174.900 -0.336 0.000 1.159 188 G CA 0.793 45.458 45.100 -0.724 0.000 0.763 188 G HN 0.673 nan 8.290 nan 0.000 0.549 189 D N 0.258 120.529 120.400 -0.215 0.000 2.340 189 D HA 0.269 4.919 4.640 0.017 0.000 0.251 189 D C -1.018 175.188 176.300 -0.156 0.000 1.080 189 D CA -1.920 52.005 54.000 -0.125 0.000 0.971 189 D CB 2.187 42.952 40.800 -0.058 0.000 1.137 189 D HN -0.069 nan 8.370 nan 0.000 0.475 190 P HA -0.019 nan 4.420 nan 0.000 0.218 190 P C -0.142 176.791 177.300 -0.612 0.000 1.152 190 P CA 0.703 63.553 63.100 -0.418 0.000 0.826 190 P CB 0.321 31.734 31.700 -0.479 0.000 0.790 191 F N 1.514 121.437 119.950 -0.045 0.000 2.402 191 F HA 0.360 4.889 4.527 0.003 0.000 0.355 191 F C 0.715 176.480 175.800 -0.059 0.000 1.123 191 F CA -0.690 57.283 58.000 -0.045 0.000 1.021 191 F CB 0.840 39.819 39.000 -0.035 0.000 1.160 191 F HN -0.001 nan 8.300 nan 0.000 0.451 192 N N -0.177 118.559 118.700 0.060 0.000 2.853 192 N HA 0.515 5.266 4.740 0.017 0.000 0.258 192 N C 0.289 175.803 175.510 0.005 0.000 1.444 192 N CA -0.841 52.211 53.050 0.003 0.000 0.837 192 N CB 0.957 39.403 38.487 -0.068 0.000 1.489 192 N HN 0.383 nan 8.380 nan 0.000 0.529 193 G N -1.691 107.112 108.800 0.004 0.000 2.777 193 G HA2 0.191 4.161 3.960 0.017 0.000 0.211 193 G HA3 0.191 4.161 3.960 0.017 0.000 0.211 193 G C -0.473 174.508 174.900 0.136 0.000 1.149 193 G CA 0.508 45.648 45.100 0.066 0.000 0.785 193 G HN 0.578 nan 8.290 nan 0.000 0.536 194 T N 0.826 115.385 114.554 0.009 0.000 2.971 194 T HA 0.443 4.804 4.350 0.017 0.000 0.304 194 T C -1.294 173.318 174.700 -0.146 0.000 1.038 194 T CA -0.725 61.344 62.100 -0.050 0.000 1.007 194 T CB 2.463 71.275 68.868 -0.094 0.000 1.055 194 T HN 0.291 nan 8.240 nan 0.000 0.451 195 D N 1.014 121.323 120.400 -0.151 0.000 2.588 195 D HA 0.424 5.074 4.640 0.017 0.000 0.268 195 D C 0.841 177.000 176.300 -0.234 0.000 1.176 195 D CA -1.103 52.765 54.000 -0.220 0.000 1.080 195 D CB 0.256 40.997 40.800 -0.098 0.000 1.186 195 D HN 0.290 nan 8.370 nan 0.000 0.619 196 F N -0.455 119.430 119.950 -0.108 0.000 2.146 196 F HA -0.089 4.447 4.527 0.015 0.000 0.298 196 F C 2.771 178.433 175.800 -0.230 0.000 1.096 196 F CA 1.865 59.794 58.000 -0.118 0.000 1.275 196 F CB -1.074 37.894 39.000 -0.054 0.000 1.008 196 F HN 0.521 nan 8.300 nan 0.000 0.480 197 T N -2.467 112.030 114.554 -0.096 0.000 2.788 197 T HA -0.192 4.168 4.350 0.017 0.000 0.268 197 T C 1.626 175.957 174.700 -0.615 0.000 1.044 197 T CA 1.631 63.402 62.100 -0.548 0.000 1.139 197 T CB -0.553 67.998 68.868 -0.529 0.000 0.867 197 T HN 0.123 nan 8.240 nan 0.000 0.454 198 D N 0.936 121.123 120.400 -0.356 0.000 2.104 198 D HA -0.075 4.576 4.640 0.017 0.000 0.194 198 D C 2.413 178.492 176.300 -0.367 0.000 0.994 198 D CA 1.420 55.223 54.000 -0.329 0.000 0.830 198 D CB -0.744 39.906 40.800 -0.250 0.000 0.959 198 D HN 0.505 nan 8.370 nan 0.000 0.452 199 C N 0.469 119.552 119.300 -0.360 0.000 2.466 199 C HA 0.004 4.474 4.460 0.017 0.000 0.278 199 C C 2.969 177.605 174.990 -0.589 0.000 1.288 199 C CA -0.078 58.608 59.018 -0.554 0.000 1.722 199 C CB -1.085 26.358 27.740 -0.495 0.000 2.017 199 C HN 0.341 nan 8.230 nan 0.000 0.488 200 L N 0.855 121.909 121.223 -0.281 0.000 2.079 200 L HA -0.201 4.149 4.340 0.017 0.000 0.210 200 L C 2.765 179.642 176.870 0.012 0.000 1.081 200 L CA 1.683 56.512 54.840 -0.019 0.000 0.752 200 L CB -0.731 41.331 42.059 0.004 0.000 0.896 200 L HN 0.490 nan 8.230 nan 0.000 0.433 201 E N 0.529 120.596 120.200 -0.221 0.000 2.047 201 E HA -0.231 4.129 4.350 0.017 0.000 0.191 201 E C 2.305 178.905 176.600 -0.001 0.000 0.987 201 E CA 1.137 57.532 56.400 -0.008 0.000 0.799 201 E CB 0.154 29.785 29.700 -0.115 0.000 0.752 201 E HN 0.296 nan 8.360 nan 0.000 0.449 202 I N 0.968 121.461 120.570 -0.128 0.000 2.163 202 I HA -0.259 3.921 4.170 0.017 0.000 0.243 202 I C 2.268 178.457 176.117 0.120 0.000 1.085 202 I CA 1.224 62.489 61.300 -0.059 0.000 1.347 202 I CB -1.374 36.498 38.000 -0.214 0.000 1.044 202 I HN 0.151 nan 8.210 nan 0.000 0.408 203 F N 0.799 120.794 119.950 0.075 0.000 2.134 203 F HA -0.158 4.380 4.527 0.017 0.000 0.299 203 F C 2.533 178.401 175.800 0.113 0.000 1.097 203 F CA 0.926 58.985 58.000 0.099 0.000 1.264 203 F CB -1.415 37.634 39.000 0.081 0.000 1.001 203 F HN 0.017 nan 8.300 nan 0.000 0.479 204 L N -0.355 121.051 121.223 0.305 0.000 2.141 204 L HA -0.192 4.158 4.340 0.017 0.000 0.209 204 L C 1.695 178.657 176.870 0.154 0.000 1.094 204 L CA 1.033 56.002 54.840 0.214 0.000 0.763 204 L CB -0.559 41.632 42.059 0.220 0.000 0.908 204 L HN 0.143 nan 8.230 nan 0.000 0.437 205 N N -0.725 118.063 118.700 0.146 0.000 2.412 205 N HA -0.038 4.712 4.740 0.017 0.000 0.184 205 N C 0.129 175.707 175.510 0.113 0.000 1.101 205 N CA 0.329 53.439 53.050 0.100 0.000 0.881 205 N CB -0.049 38.477 38.487 0.065 0.000 0.969 205 N HN 0.204 nan 8.380 nan 0.000 0.459 206 D N 1.039 121.548 120.400 0.182 0.000 2.316 206 D HA 0.174 4.824 4.640 0.017 0.000 0.245 206 D C -1.621 174.765 176.300 0.143 0.000 1.171 206 D CA -2.125 51.992 54.000 0.194 0.000 0.856 206 D CB 1.702 42.737 40.800 0.392 0.000 1.090 206 D HN -0.068 nan 8.370 nan 0.000 0.476 207 P HA -0.135 nan 4.420 nan 0.000 0.215 207 P C 0.889 178.239 177.300 0.084 0.000 1.153 207 P CA 1.361 64.499 63.100 0.063 0.000 0.853 207 P CB 0.159 31.879 31.700 0.033 0.000 0.788 208 A N -1.473 121.411 122.820 0.107 0.000 2.067 208 A HA -0.050 4.280 4.320 0.017 0.000 0.219 208 A C 1.123 178.791 177.584 0.140 0.000 1.158 208 A CA 1.239 53.351 52.037 0.126 0.000 0.661 208 A CB -1.377 17.715 19.000 0.154 0.000 0.801 208 A HN 0.156 nan 8.150 nan 0.000 0.452 209 T N 1.033 115.681 114.554 0.156 0.000 2.747 209 T HA 0.306 4.667 4.350 0.017 0.000 0.301 209 T C 0.458 175.219 174.700 0.101 0.000 0.952 209 T CA -0.134 62.031 62.100 0.109 0.000 0.983 209 T CB 0.963 69.897 68.868 0.109 0.000 0.930 209 T HN 0.486 nan 8.240 nan 0.000 0.494 210 E N 1.845 122.124 120.200 0.131 0.000 2.415 210 E HA 0.231 4.592 4.350 0.017 0.000 0.197 210 E C 1.136 177.800 176.600 0.107 0.000 1.007 210 E CA -0.341 56.122 56.400 0.105 0.000 0.890 210 E CB 0.638 30.432 29.700 0.157 0.000 0.891 210 E HN 0.676 nan 8.360 nan 0.000 0.496 211 G N 0.716 109.663 108.800 0.244 0.000 2.690 211 G HA2 0.657 4.628 3.960 0.017 0.000 0.291 211 G HA3 0.657 4.628 3.960 0.017 0.000 0.291 211 G C -1.337 173.603 174.900 0.066 0.000 1.403 211 G CA -0.670 44.584 45.100 0.256 0.000 0.864 211 G HN -0.033 nan 8.290 nan 0.000 0.480 212 I N 0.259 120.855 120.570 0.043 0.000 2.619 212 I HA 0.449 4.630 4.170 0.017 0.000 0.292 212 I C -0.784 175.337 176.117 0.008 0.000 1.100 212 I CA -0.673 60.593 61.300 -0.056 0.000 1.043 212 I CB 2.642 40.645 38.000 0.006 0.000 1.239 212 I HN 0.216 nan 8.210 nan 0.000 0.420 213 I N 6.150 126.712 120.570 -0.014 0.000 2.378 213 I HA 0.439 4.620 4.170 0.017 0.000 0.291 213 I C -0.916 175.254 176.117 0.089 0.000 0.992 213 I CA -0.639 60.687 61.300 0.043 0.000 1.154 213 I CB 2.055 40.079 38.000 0.039 0.000 1.315 213 I HN 0.362 nan 8.210 nan 0.000 0.448 214 L N 8.011 129.283 121.223 0.082 0.000 2.325 214 L HA 0.620 4.971 4.340 0.017 0.000 0.281 214 L C -1.127 175.784 176.870 0.068 0.000 1.004 214 L CA -0.377 54.508 54.840 0.075 0.000 0.823 214 L CB 1.141 43.154 42.059 -0.076 0.000 1.236 214 L HN 0.503 nan 8.230 nan 0.000 0.415 215 I N 5.244 125.933 120.570 0.198 0.000 2.355 215 I HA 0.574 4.754 4.170 0.017 0.000 0.288 215 I C 0.497 176.782 176.117 0.281 0.000 0.999 215 I CA -0.315 61.114 61.300 0.215 0.000 1.163 215 I CB 1.568 39.713 38.000 0.241 0.000 1.316 215 I HN 0.693 nan 8.210 nan 0.000 0.454 216 G N 4.876 113.751 108.800 0.126 0.000 3.140 216 G HA2 0.864 4.834 3.960 0.017 0.000 0.271 216 G HA3 0.864 4.834 3.960 0.017 0.000 0.271 216 G C -1.210 173.734 174.900 0.073 0.000 1.370 216 G CA -0.325 44.886 45.100 0.186 0.000 1.014 216 G HN 0.663 nan 8.290 nan 0.000 0.541 217 E N -1.965 118.277 120.200 0.069 0.000 2.402 217 E HA 0.359 4.719 4.350 0.017 0.000 0.270 217 E C -0.473 176.138 176.600 0.018 0.000 1.131 217 E CA -1.002 55.412 56.400 0.023 0.000 0.884 217 E CB 0.844 30.598 29.700 0.091 0.000 1.564 217 E HN 0.756 nan 8.360 nan 0.000 0.456 218 I N -0.897 119.676 120.570 0.006 0.000 2.993 218 I HA 0.532 4.712 4.170 0.017 0.000 0.286 218 I C 0.698 176.824 176.117 0.014 0.000 1.215 218 I CA 0.731 62.032 61.300 0.002 0.000 1.393 218 I CB -0.158 37.841 38.000 -0.002 0.000 1.371 218 I HN 0.872 nan 8.210 nan 0.000 0.602 219 G N 2.010 110.811 108.800 0.001 0.000 2.788 219 G HA2 0.444 4.414 3.960 0.017 0.000 0.686 219 G HA3 0.444 4.414 3.960 0.017 0.000 0.686 219 G C 0.020 174.911 174.900 -0.015 0.000 1.147 219 G CA -0.340 44.754 45.100 -0.009 0.000 0.755 219 G HN 2.400 nan 8.290 nan 0.000 0.634 220 G N 0.660 109.438 108.800 -0.036 0.000 2.633 220 G HA2 0.038 4.008 3.960 0.017 0.000 0.263 220 G HA3 0.038 4.008 3.960 0.017 0.000 0.263 220 G C 0.607 175.501 174.900 -0.009 0.000 1.310 220 G CA 0.759 45.833 45.100 -0.043 0.000 0.914 220 G HN 2.558 nan 8.290 nan 0.000 0.569 221 N N -1.136 117.565 118.700 0.002 0.000 2.387 221 N HA 0.511 5.261 4.740 0.017 0.000 0.259 221 N C 1.462 177.006 175.510 0.057 0.000 1.369 221 N CA 0.727 53.790 53.050 0.022 0.000 0.867 221 N CB 0.837 39.334 38.487 0.015 0.000 1.341 221 N HN 0.910 nan 8.380 nan 0.000 0.495 222 A N 1.213 124.092 122.820 0.098 0.000 1.969 222 A HA -0.116 4.214 4.320 0.017 0.000 0.218 222 A C 1.981 179.714 177.584 0.248 0.000 1.169 222 A CA 1.304 53.462 52.037 0.202 0.000 0.635 222 A CB -0.258 18.884 19.000 0.236 0.000 0.810 222 A HN 0.314 nan 8.150 nan 0.000 0.445 223 E N 0.102 120.376 120.200 0.123 0.000 2.072 223 E HA -0.118 4.242 4.350 0.017 0.000 0.191 223 E C 1.922 178.487 176.600 -0.059 0.000 0.985 223 E CA 1.464 57.798 56.400 -0.110 0.000 0.801 223 E CB -0.242 29.366 29.700 -0.154 0.000 0.750 223 E HN 0.693 nan 8.360 nan 0.000 0.452 224 E N 0.438 120.633 120.200 -0.009 0.000 2.077 224 E HA -0.152 4.209 4.350 0.017 0.000 0.193 224 E C 1.616 178.237 176.600 0.035 0.000 0.989 224 E CA 1.337 57.739 56.400 0.003 0.000 0.800 224 E CB -0.207 29.498 29.700 0.008 0.000 0.746 224 E HN 0.305 nan 8.360 nan 0.000 0.452 225 N N -0.006 118.731 118.700 0.061 0.000 2.244 225 N HA -0.122 4.628 4.740 0.017 0.000 0.183 225 N C 1.706 177.294 175.510 0.130 0.000 1.016 225 N CA 0.785 53.891 53.050 0.094 0.000 0.866 225 N CB -0.088 38.457 38.487 0.098 0.000 0.980 225 N HN 0.146 nan 8.380 nan 0.000 0.430 226 A N 1.108 123.988 122.820 0.101 0.000 1.930 226 A HA 0.051 4.381 4.320 0.017 0.000 0.217 226 A C 2.310 179.973 177.584 0.132 0.000 1.175 226 A CA 1.479 53.583 52.037 0.113 0.000 0.627 226 A CB -0.701 18.282 19.000 -0.028 0.000 0.815 226 A HN 0.328 nan 8.150 nan 0.000 0.443 227 A N -0.371 122.481 122.820 0.053 0.000 1.933 227 A HA -0.127 4.203 4.320 0.017 0.000 0.218 227 A C 1.940 179.565 177.584 0.068 0.000 1.175 227 A CA 1.697 53.760 52.037 0.042 0.000 0.628 227 A CB -0.356 18.645 19.000 0.001 0.000 0.814 227 A HN 0.431 nan 8.150 nan 0.000 0.444 228 E N -0.775 119.477 120.200 0.086 0.000 2.047 228 E HA -0.161 4.199 4.350 0.017 0.000 0.191 228 E C 1.744 178.402 176.600 0.096 0.000 0.987 228 E CA 1.081 57.523 56.400 0.071 0.000 0.799 228 E CB -0.644 29.104 29.700 0.080 0.000 0.752 228 E HN 0.670 nan 8.360 nan 0.000 0.449 229 F N 1.439 121.425 119.950 0.061 0.000 2.120 229 F HA -0.199 4.337 4.527 0.016 0.000 0.300 229 F C 2.167 178.057 175.800 0.150 0.000 1.095 229 F CA 1.277 59.366 58.000 0.147 0.000 1.249 229 F CB -0.199 38.894 39.000 0.155 0.000 0.995 229 F HN -0.060 nan 8.300 nan 0.000 0.480 230 L N -0.056 121.271 121.223 0.174 0.000 2.093 230 L HA -0.206 4.145 4.340 0.017 0.000 0.208 230 L C 2.419 179.257 176.870 -0.054 0.000 1.085 230 L CA 1.420 56.306 54.840 0.076 0.000 0.755 230 L CB -0.632 41.503 42.059 0.127 0.000 0.904 230 L HN 0.058 nan 8.230 nan 0.000 0.435 231 K N -0.297 120.069 120.400 -0.056 0.000 2.152 231 K HA -0.264 4.066 4.320 0.017 0.000 0.206 231 K C 2.112 178.607 176.600 -0.174 0.000 1.048 231 K CA 1.569 57.805 56.287 -0.086 0.000 0.933 231 K CB -0.083 32.379 32.500 -0.062 0.000 0.721 231 K HN 0.341 nan 8.250 nan 0.000 0.447 232 Q N -0.259 119.360 119.800 -0.302 0.000 2.163 232 Q HA -0.095 4.256 4.340 0.017 0.000 0.198 232 Q C 1.210 176.801 176.000 -0.682 0.000 0.954 232 Q CA 0.993 56.485 55.803 -0.518 0.000 0.851 232 Q CB 0.376 28.696 28.738 -0.697 0.000 0.928 232 Q HN 0.448 nan 8.270 nan 0.000 0.459 233 H N -1.180 117.674 119.070 -0.359 0.000 2.652 233 H HA 0.215 4.780 4.556 0.016 0.000 0.274 233 H C 0.208 175.431 175.328 -0.174 0.000 1.021 233 H CA 0.205 56.054 56.048 -0.332 0.000 1.187 233 H CB 0.683 30.075 29.762 -0.617 0.000 1.505 233 H HN 0.232 nan 8.280 nan 0.000 0.530 234 N N 0.519 119.193 118.700 -0.043 0.000 2.377 234 N HA -0.038 4.712 4.740 0.017 0.000 0.259 234 N C -0.010 175.490 175.510 -0.017 0.000 1.332 234 N CA 0.021 53.074 53.050 0.006 0.000 0.877 234 N CB 0.586 39.107 38.487 0.057 0.000 1.299 234 N HN 0.016 nan 8.380 nan 0.000 0.501 235 S N -1.197 114.476 115.700 -0.046 0.000 2.601 235 S HA 0.615 5.095 4.470 0.017 0.000 0.244 235 S C 0.585 175.160 174.600 -0.041 0.000 1.001 235 S CA -0.155 58.019 58.200 -0.043 0.000 0.984 235 S CB 0.235 63.402 63.200 -0.054 0.000 0.842 235 S HN 0.397 nan 8.310 nan 0.000 0.474 236 G N 2.891 111.670 108.800 -0.035 0.000 2.770 236 G HA2 0.049 4.019 3.960 0.017 0.000 0.686 236 G HA3 0.049 4.019 3.960 0.017 0.000 0.686 236 G C -1.698 173.182 174.900 -0.034 0.000 1.180 236 G CA -0.395 44.686 45.100 -0.031 0.000 0.767 236 G HN 0.151 nan 8.290 nan 0.000 0.646 237 P HA 0.040 nan 4.420 nan 0.000 0.229 237 P C 0.511 177.800 177.300 -0.018 0.000 1.160 237 P CA 0.852 63.940 63.100 -0.021 0.000 0.777 237 P CB 0.287 31.977 31.700 -0.017 0.000 0.814 238 K N 0.513 120.906 120.400 -0.013 0.000 2.143 238 K HA 0.460 4.790 4.320 0.017 0.000 0.272 238 K C -0.074 176.522 176.600 -0.008 0.000 1.001 238 K CA -0.327 55.956 56.287 -0.006 0.000 0.915 238 K CB 1.199 33.705 32.500 0.009 0.000 1.047 238 K HN -0.121 nan 8.250 nan 0.000 0.458 239 S N 2.946 118.639 115.700 -0.012 0.000 2.461 239 S HA 0.211 4.691 4.470 0.017 0.000 0.245 239 S C -1.402 173.182 174.600 -0.027 0.000 1.039 239 S CA -0.935 57.256 58.200 -0.015 0.000 1.077 239 S CB 0.386 63.570 63.200 -0.026 0.000 1.171 239 S HN 0.494 nan 8.310 nan 0.000 0.433 240 K N 3.539 123.936 120.400 -0.005 0.000 2.110 240 K HA 0.544 4.875 4.320 0.017 0.000 0.263 240 K C -2.763 173.824 176.600 -0.020 0.000 0.975 240 K CA -2.383 53.887 56.287 -0.028 0.000 0.895 240 K CB 0.918 33.427 32.500 0.016 0.000 1.060 240 K HN 0.347 nan 8.250 nan 0.000 0.448 241 P HA 0.045 nan 4.420 nan 0.000 0.268 241 P C -1.104 176.229 177.300 0.055 0.000 1.204 241 P CA -0.208 62.887 63.100 -0.009 0.000 0.768 241 P CB 0.628 32.310 31.700 -0.030 0.000 0.842 242 V N 4.660 124.608 119.914 0.057 0.000 2.577 242 V HA 0.358 4.488 4.120 0.017 0.000 0.303 242 V C -0.023 176.107 176.094 0.059 0.000 1.042 242 V CA -0.594 61.745 62.300 0.065 0.000 0.872 242 V CB 2.367 34.228 31.823 0.063 0.000 0.998 242 V HN 0.211 nan 8.190 nan 0.000 0.423 243 V N 3.193 123.146 119.914 0.065 0.000 2.715 243 V HA 0.815 4.945 4.120 0.017 0.000 0.310 243 V C -0.086 176.043 176.094 0.058 0.000 1.054 243 V CA -0.258 62.080 62.300 0.064 0.000 0.928 243 V CB 2.269 34.139 31.823 0.077 0.000 1.007 243 V HN 0.894 nan 8.190 nan 0.000 0.437 244 S N 2.415 118.151 115.700 0.059 0.000 2.588 244 S HA 0.843 5.323 4.470 0.017 0.000 0.275 244 S C -1.853 172.822 174.600 0.124 0.000 1.130 244 S CA -0.426 57.806 58.200 0.053 0.000 0.855 244 S CB 1.655 64.835 63.200 -0.034 0.000 1.116 244 S HN 0.659 nan 8.310 nan 0.000 0.472 245 F N 3.360 123.304 119.950 -0.010 0.000 2.581 245 F HA 0.709 5.248 4.527 0.019 0.000 0.311 245 F C -1.875 173.923 175.800 -0.002 0.000 1.113 245 F CA -0.906 57.093 58.000 -0.002 0.000 0.935 245 F CB 1.211 40.216 39.000 0.009 0.000 1.232 245 F HN 0.410 nan 8.300 nan 0.000 0.445 246 I N 5.539 125.424 120.570 -1.141 0.000 2.411 246 I HA 0.463 4.643 4.170 0.017 0.000 0.284 246 I C 0.132 175.683 176.117 -0.943 0.000 1.012 246 I CA -0.754 60.109 61.300 -0.728 0.000 1.119 246 I CB 0.807 38.570 38.000 -0.396 0.000 1.261 246 I HN 0.776 nan 8.210 nan 0.000 0.448 247 A N 3.998 126.532 122.820 -0.477 0.000 2.371 247 A HA 0.651 4.981 4.320 0.017 0.000 0.257 247 A C 1.036 178.574 177.584 -0.078 0.000 1.089 247 A CA 0.572 52.528 52.037 -0.135 0.000 0.794 247 A CB 0.456 19.557 19.000 0.167 0.000 1.029 247 A HN 1.355 nan 8.150 nan 0.000 0.488 248 G N 0.401 109.191 108.800 -0.016 0.000 2.175 248 G HA2 -0.120 3.850 3.960 0.017 0.000 0.182 248 G HA3 -0.120 3.850 3.960 0.017 0.000 0.182 248 G C 0.653 175.540 174.900 -0.021 0.000 1.003 248 G CA 0.387 45.481 45.100 -0.011 0.000 0.666 248 G HN 1.209 nan 8.290 nan 0.000 0.506 249 L N 1.603 122.808 121.223 -0.030 0.000 2.051 249 L HA -0.021 4.329 4.340 0.017 0.000 0.214 249 L C 2.815 179.683 176.870 -0.004 0.000 1.076 249 L CA 3.603 58.429 54.840 -0.023 0.000 0.758 249 L CB -0.306 41.748 42.059 -0.009 0.000 0.890 249 L HN 0.732 nan 8.230 nan 0.000 0.433 250 T N -3.275 111.285 114.554 0.010 0.000 3.105 250 T HA 0.497 4.857 4.350 0.017 0.000 0.253 250 T C 0.733 175.438 174.700 0.008 0.000 1.047 250 T CA 0.041 62.148 62.100 0.011 0.000 0.944 250 T CB -0.469 68.410 68.868 0.018 0.000 1.016 250 T HN 0.367 nan 8.240 nan 0.000 0.544 251 A N 3.630 126.453 122.820 0.005 0.000 2.498 251 A HA 0.504 4.834 4.320 0.017 0.000 0.239 251 A C -1.833 175.752 177.584 0.002 0.000 1.068 251 A CA -1.135 50.904 52.037 0.004 0.000 0.766 251 A CB -0.193 18.808 19.000 0.002 0.000 1.003 251 A HN 0.426 nan 8.150 nan 0.000 0.497 252 P HA 0.274 nan 4.420 nan 0.000 0.280 252 P C -2.647 174.654 177.300 0.002 0.000 1.244 252 P CA -1.199 61.902 63.100 0.002 0.000 0.784 252 P CB 0.461 32.163 31.700 0.003 0.000 0.913 253 P HA 0.022 nan 4.420 nan 0.000 0.270 253 P C 0.841 178.143 177.300 0.003 0.000 1.223 253 P CA 0.613 63.714 63.100 0.002 0.000 0.785 253 P CB 0.159 31.860 31.700 0.001 0.000 0.923 254 G N 0.673 109.475 108.800 0.004 0.000 2.189 254 G HA2 -0.198 3.772 3.960 0.017 0.000 0.267 254 G HA3 -0.198 3.772 3.960 0.017 0.000 0.267 254 G C 0.146 175.050 174.900 0.007 0.000 0.975 254 G CA -0.100 45.003 45.100 0.006 0.000 0.644 254 G HN 0.652 nan 8.290 nan 0.000 0.537 255 R N -0.110 120.393 120.500 0.007 0.000 2.637 255 R HA 0.541 4.891 4.340 0.017 0.000 0.291 255 R C 0.204 176.510 176.300 0.010 0.000 0.963 255 R CA -1.045 55.060 56.100 0.007 0.000 0.901 255 R CB 0.888 31.191 30.300 0.005 0.000 1.160 255 R HN 0.303 nan 8.270 nan 0.000 0.457 256 R N 2.200 122.708 120.500 0.013 0.000 2.296 256 R HA 0.235 4.585 4.340 0.017 0.000 0.323 256 R C 0.175 176.484 176.300 0.015 0.000 1.067 256 R CA -0.124 55.988 56.100 0.020 0.000 0.946 256 R CB 0.528 30.844 30.300 0.025 0.000 0.991 256 R HN 0.241 nan 8.270 nan 0.000 0.448 257 M N 3.639 123.247 119.600 0.014 0.000 3.422 257 M HA 0.131 4.621 4.480 0.017 0.000 0.248 257 M C 1.213 177.492 176.300 -0.034 0.000 1.433 257 M CA 0.198 55.493 55.300 -0.008 0.000 1.592 257 M CB -0.444 32.150 32.600 -0.009 0.000 1.078 257 M HN 1.016 nan 8.290 nan 0.000 0.578 258 G N 1.415 110.201 108.800 -0.023 0.000 5.452 258 G HA2 -0.275 3.695 3.960 0.017 0.000 0.310 258 G HA3 -0.275 3.695 3.960 0.017 0.000 0.310 258 G C 0.207 175.132 174.900 0.042 0.000 1.392 258 G CA 0.014 45.090 45.100 -0.040 0.000 0.942 258 G HN 0.692 nan 8.290 nan 0.000 0.776 259 H N 1.848 120.918 119.070 0.001 0.000 2.964 259 H HA 0.382 4.948 4.556 0.017 0.000 0.328 259 H C 1.738 177.061 175.328 -0.008 0.000 1.030 259 H CA 0.027 56.072 56.048 -0.005 0.000 1.445 259 H CB 1.257 31.012 29.762 -0.010 0.000 1.449 259 H HN 0.675 nan 8.280 nan 0.000 0.581 260 A N 3.620 126.508 122.820 0.113 0.000 1.978 260 A HA -0.150 4.180 4.320 0.017 0.000 0.220 260 A C 2.411 180.011 177.584 0.027 0.000 1.170 260 A CA 1.642 53.711 52.037 0.054 0.000 0.636 260 A CB -0.599 18.422 19.000 0.036 0.000 0.810 260 A HN 0.864 nan 8.150 nan 0.000 0.448 261 G N -1.382 107.421 108.800 0.004 0.000 2.985 261 G HA2 0.369 4.339 3.960 0.017 0.000 0.209 261 G HA3 0.369 4.339 3.960 0.017 0.000 0.209 261 G C 0.574 175.476 174.900 0.003 0.000 1.165 261 G CA 0.579 45.656 45.100 -0.038 0.000 0.776 261 G HN 0.794 nan 8.290 nan 0.000 0.541 262 A N 0.740 123.597 122.820 0.063 0.000 2.798 262 A HA 0.701 5.032 4.320 0.017 0.000 0.316 262 A C -0.625 176.979 177.584 0.033 0.000 1.506 262 A CA -0.315 51.761 52.037 0.065 0.000 1.162 262 A CB -0.307 18.758 19.000 0.108 0.000 1.138 262 A HN 0.400 nan 8.150 nan 0.000 0.532 263 I N 1.677 122.255 120.570 0.014 0.000 2.743 263 I HA 0.413 4.594 4.170 0.017 0.000 0.292 263 I C -1.537 174.581 176.117 0.001 0.000 1.343 263 I CA -0.903 60.401 61.300 0.008 0.000 1.038 263 I CB 1.800 39.805 38.000 0.008 0.000 1.311 263 I HN 0.408 nan 8.210 nan 0.000 0.426 264 I N 7.324 127.894 120.570 0.001 0.000 2.291 264 I HA 0.561 4.741 4.170 0.017 0.000 0.290 264 I C 0.109 176.226 176.117 0.000 0.000 1.050 264 I CA -0.030 61.269 61.300 -0.002 0.000 1.245 264 I CB 1.214 39.212 38.000 -0.003 0.000 1.405 264 I HN 0.579 nan 8.210 nan 0.000 0.478 265 A N 4.357 127.176 122.820 -0.000 0.000 2.355 265 A HA 0.705 5.035 4.320 0.017 0.000 0.317 265 A C 0.742 178.327 177.584 0.003 0.000 1.094 265 A CA -0.098 51.940 52.037 0.003 0.000 0.764 265 A CB 1.298 20.300 19.000 0.005 0.000 1.230 265 A HN 1.021 nan 8.150 nan 0.000 0.448 266 G N 0.845 109.648 108.800 0.005 0.000 2.225 266 G HA2 0.141 4.112 3.960 0.017 0.000 0.267 266 G HA3 0.141 4.112 3.960 0.017 0.000 0.267 266 G C 1.614 176.516 174.900 0.003 0.000 1.024 266 G CA 1.234 46.337 45.100 0.005 0.000 0.784 266 G HN 2.819 nan 8.290 nan 0.000 0.507 267 G N -1.334 107.467 108.800 0.001 0.000 2.166 267 G HA2 -0.322 3.648 3.960 0.017 0.000 0.260 267 G HA3 -0.322 3.648 3.960 0.017 0.000 0.260 267 G C 0.318 175.217 174.900 -0.002 0.000 0.986 267 G CA 1.650 46.750 45.100 -0.000 0.000 0.683 267 G HN 1.154 nan 8.290 nan 0.000 0.527 268 K N -0.509 119.890 120.400 -0.002 0.000 2.208 268 K HA 0.571 4.901 4.320 0.017 0.000 0.247 268 K C 1.140 177.736 176.600 -0.006 0.000 0.953 268 K CA -0.001 56.283 56.287 -0.004 0.000 0.837 268 K CB 1.140 33.639 32.500 -0.002 0.000 1.131 268 K HN 1.135 nan 8.250 nan 0.000 0.431 269 G N 1.356 110.151 108.800 -0.009 0.000 2.163 269 G HA2 -0.187 3.783 3.960 0.017 0.000 0.213 269 G HA3 -0.187 3.783 3.960 0.017 0.000 0.213 269 G C 0.321 175.213 174.900 -0.013 0.000 0.991 269 G CA -0.248 44.846 45.100 -0.010 0.000 0.653 269 G HN 0.901 nan 8.290 nan 0.000 0.518 270 G N -0.500 108.291 108.800 -0.015 0.000 2.594 270 G HA2 0.619 4.590 3.960 0.017 0.000 0.243 270 G HA3 0.619 4.590 3.960 0.017 0.000 0.243 270 G C 1.271 176.151 174.900 -0.033 0.000 1.229 270 G CA 0.739 45.827 45.100 -0.021 0.000 0.843 270 G HN 1.268 nan 8.290 nan 0.000 0.578 271 A N 0.989 123.782 122.820 -0.044 0.000 1.898 271 A HA -0.004 4.326 4.320 0.017 0.000 0.216 271 A C 2.303 179.843 177.584 -0.073 0.000 1.181 271 A CA 1.674 53.668 52.037 -0.073 0.000 0.620 271 A CB -0.329 18.617 19.000 -0.090 0.000 0.819 271 A HN 0.652 nan 8.150 nan 0.000 0.442 272 K N -0.361 120.008 120.400 -0.052 0.000 2.063 272 K HA -0.209 4.122 4.320 0.017 0.000 0.208 272 K C 1.908 178.483 176.600 -0.041 0.000 1.048 272 K CA 1.885 58.145 56.287 -0.044 0.000 0.928 272 K CB -0.194 32.289 32.500 -0.029 0.000 0.713 272 K HN 0.562 nan 8.250 nan 0.000 0.442 273 E N 0.656 120.835 120.200 -0.035 0.000 2.150 273 E HA -0.137 4.223 4.350 0.017 0.000 0.193 273 E C 1.734 178.311 176.600 -0.039 0.000 0.985 273 E CA 1.172 57.554 56.400 -0.030 0.000 0.814 273 E CB 0.047 29.734 29.700 -0.023 0.000 0.752 273 E HN 0.221 nan 8.360 nan 0.000 0.466 274 K N 0.193 120.561 120.400 -0.052 0.000 2.103 274 K HA -0.013 4.317 4.320 0.017 0.000 0.204 274 K C 2.082 178.634 176.600 -0.080 0.000 1.052 274 K CA 0.841 57.088 56.287 -0.067 0.000 0.945 274 K CB -0.066 32.385 32.500 -0.082 0.000 0.722 274 K HN 0.097 nan 8.250 nan 0.000 0.443 275 I N 0.797 121.317 120.570 -0.082 0.000 2.179 275 I HA -0.278 3.902 4.170 0.017 0.000 0.242 275 I C 2.208 178.293 176.117 -0.052 0.000 1.088 275 I CA 1.312 62.565 61.300 -0.079 0.000 1.357 275 I CB -0.275 37.678 38.000 -0.078 0.000 1.051 275 I HN 0.165 nan 8.210 nan 0.000 0.409 276 T N 0.588 115.117 114.554 -0.042 0.000 2.674 276 T HA -0.180 4.180 4.350 0.017 0.000 0.265 276 T C 2.038 176.722 174.700 -0.028 0.000 1.039 276 T CA 1.528 63.611 62.100 -0.029 0.000 1.150 276 T CB -0.375 68.479 68.868 -0.024 0.000 0.864 276 T HN 0.471 nan 8.240 nan 0.000 0.427 277 A N 1.115 123.917 122.820 -0.031 0.000 1.917 277 A HA -0.065 4.265 4.320 0.017 0.000 0.219 277 A C 2.290 179.856 177.584 -0.029 0.000 1.182 277 A CA 1.441 53.462 52.037 -0.026 0.000 0.633 277 A CB -0.892 18.092 19.000 -0.026 0.000 0.819 277 A HN 0.499 nan 8.150 nan 0.000 0.448 278 L N -1.290 119.907 121.223 -0.043 0.000 2.056 278 L HA -0.216 4.135 4.340 0.017 0.000 0.207 278 L C 2.858 179.712 176.870 -0.026 0.000 1.078 278 L CA 1.453 56.267 54.840 -0.042 0.000 0.749 278 L CB -0.589 41.429 42.059 -0.069 0.000 0.901 278 L HN 0.448 nan 8.230 nan 0.000 0.433 279 Q N -0.221 119.564 119.800 -0.025 0.000 2.096 279 Q HA -0.223 4.127 4.340 0.017 0.000 0.204 279 Q C 2.428 178.421 176.000 -0.012 0.000 0.982 279 Q CA 2.054 57.848 55.803 -0.015 0.000 0.850 279 Q CB -0.204 28.526 28.738 -0.014 0.000 0.901 279 Q HN 0.578 nan 8.270 nan 0.000 0.422 280 S N -0.278 115.414 115.700 -0.014 0.000 2.474 280 S HA -0.014 4.466 4.470 0.017 0.000 0.235 280 S C 1.603 176.195 174.600 -0.013 0.000 0.997 280 S CA 0.748 58.940 58.200 -0.013 0.000 0.949 280 S CB 0.053 63.245 63.200 -0.014 0.000 0.766 280 S HN 0.337 nan 8.310 nan 0.000 0.517 281 A N -0.007 122.807 122.820 -0.011 0.000 2.379 281 A HA 0.635 4.965 4.320 0.017 0.000 0.236 281 A C 1.568 179.150 177.584 -0.003 0.000 1.272 281 A CA 0.296 52.329 52.037 -0.007 0.000 0.886 281 A CB -0.965 18.037 19.000 0.004 0.000 0.962 281 A HN 1.476 nan 8.150 nan 0.000 0.504 282 G N -1.450 107.347 108.800 -0.005 0.000 2.175 282 G HA2 -0.212 3.758 3.960 0.017 0.000 0.244 282 G HA3 -0.212 3.758 3.960 0.017 0.000 0.244 282 G C 0.246 175.150 174.900 0.005 0.000 0.982 282 G CA 0.081 45.180 45.100 -0.002 0.000 0.641 282 G HN 0.757 nan 8.290 nan 0.000 0.527 283 V N 1.136 121.053 119.914 0.005 0.000 2.686 283 V HA 0.433 4.564 4.120 0.017 0.000 0.295 283 V C 1.051 177.151 176.094 0.010 0.000 1.055 283 V CA -0.378 61.927 62.300 0.009 0.000 1.050 283 V CB 1.787 33.607 31.823 -0.005 0.000 0.984 283 V HN 0.245 nan 8.190 nan 0.000 0.482 284 V N 5.803 125.731 119.914 0.023 0.000 2.385 284 V HA 0.242 4.372 4.120 0.017 0.000 0.269 284 V C 0.078 176.193 176.094 0.035 0.000 1.043 284 V CA -0.338 61.979 62.300 0.029 0.000 0.906 284 V CB 1.420 33.268 31.823 0.041 0.000 0.995 284 V HN 0.616 nan 8.190 nan 0.000 0.467 285 V N 4.563 124.493 119.914 0.028 0.000 2.407 285 V HA 0.328 4.458 4.120 0.017 0.000 0.278 285 V C 0.543 176.679 176.094 0.069 0.000 1.037 285 V CA -0.118 62.203 62.300 0.034 0.000 0.900 285 V CB 1.751 33.572 31.823 -0.003 0.000 0.983 285 V HN 0.871 nan 8.190 nan 0.000 0.459 286 S N 5.468 121.242 115.700 0.122 0.000 2.475 286 S HA 0.307 4.787 4.470 0.017 0.000 0.281 286 S C 1.062 175.805 174.600 0.239 0.000 1.198 286 S CA -0.762 57.527 58.200 0.150 0.000 1.063 286 S CB 0.729 64.018 63.200 0.148 0.000 0.972 286 S HN 0.595 nan 8.310 nan 0.000 0.486 287 M N 3.257 122.962 119.600 0.174 0.000 2.394 287 M HA 0.106 4.596 4.480 0.017 0.000 0.264 287 M C 1.128 177.618 176.300 0.316 0.000 1.073 287 M CA 0.551 55.972 55.300 0.202 0.000 1.111 287 M CB -1.384 31.281 32.600 0.108 0.000 1.401 287 M HN 0.618 nan 8.290 nan 0.000 0.448 288 S N 1.632 117.445 115.700 0.188 0.000 2.451 288 S HA 0.372 4.853 4.470 0.017 0.000 0.301 288 S C -1.713 172.753 174.600 -0.224 0.000 1.116 288 S CA -1.605 56.614 58.200 0.032 0.000 1.093 288 S CB 1.511 64.709 63.200 -0.004 0.000 1.017 288 S HN 0.022 nan 8.310 nan 0.000 0.482 289 P HA 0.093 nan 4.420 nan 0.000 0.233 289 P C 0.761 177.823 177.300 -0.397 0.000 1.167 289 P CA 0.458 62.968 63.100 -0.983 0.000 0.770 289 P CB 0.022 30.982 31.700 -1.233 0.000 0.837 290 A N -0.411 122.267 122.820 -0.236 0.000 2.238 290 A HA 0.013 4.344 4.320 0.017 0.000 0.208 290 A C 1.725 179.254 177.584 -0.092 0.000 1.177 290 A CA 0.749 52.707 52.037 -0.131 0.000 0.804 290 A CB -0.356 18.592 19.000 -0.087 0.000 0.823 290 A HN 0.025 nan 8.150 nan 0.000 0.482 291 Q N -0.672 119.077 119.800 -0.085 0.000 2.179 291 Q HA 0.317 4.668 4.340 0.017 0.000 0.213 291 Q C 1.344 177.334 176.000 -0.017 0.000 0.833 291 Q CA -0.004 55.776 55.803 -0.039 0.000 0.990 291 Q CB -0.015 28.717 28.738 -0.009 0.000 1.132 291 Q HN 0.660 nan 8.270 nan 0.000 0.493 292 L N -0.563 120.642 121.223 -0.031 0.000 2.042 292 L HA -0.148 4.203 4.340 0.017 0.000 0.210 292 L C 2.154 179.023 176.870 -0.001 0.000 1.076 292 L CA 1.745 56.587 54.840 0.003 0.000 0.749 292 L CB -0.727 41.331 42.059 -0.001 0.000 0.893 292 L HN 0.297 nan 8.230 nan 0.000 0.432 293 G N -0.231 108.549 108.800 -0.032 0.000 2.421 293 G HA2 -0.266 3.704 3.960 0.017 0.000 0.216 293 G HA3 -0.266 3.704 3.960 0.017 0.000 0.216 293 G C 1.710 176.609 174.900 -0.002 0.000 1.171 293 G CA 1.326 46.401 45.100 -0.042 0.000 0.775 293 G HN 0.459 nan 8.290 nan 0.000 0.543 294 T N -1.589 112.959 114.554 -0.010 0.000 2.904 294 T HA -0.077 4.284 4.350 0.017 0.000 0.267 294 T C 2.314 177.077 174.700 0.105 0.000 1.059 294 T CA 1.967 64.084 62.100 0.027 0.000 1.137 294 T CB -0.668 68.185 68.868 -0.025 0.000 0.879 294 T HN 0.154 nan 8.240 nan 0.000 0.467 295 T N 1.969 116.566 114.554 0.071 0.000 2.708 295 T HA 0.080 4.440 4.350 0.017 0.000 0.266 295 T C 1.818 176.584 174.700 0.110 0.000 1.037 295 T CA 1.283 63.435 62.100 0.086 0.000 1.146 295 T CB -0.458 68.452 68.868 0.070 0.000 0.865 295 T HN 0.396 nan 8.240 nan 0.000 0.435 296 I N 0.103 120.731 120.570 0.096 0.000 2.394 296 I HA -0.106 4.074 4.170 0.017 0.000 0.251 296 I C 2.106 178.297 176.117 0.124 0.000 1.136 296 I CA 1.008 62.378 61.300 0.117 0.000 1.425 296 I CB -0.169 37.868 38.000 0.062 0.000 1.079 296 I HN 0.255 nan 8.210 nan 0.000 0.425 297 Y N 1.892 122.167 120.300 -0.043 0.000 2.128 297 Y HA -0.292 4.268 4.550 0.017 0.000 0.284 297 Y C 2.297 178.240 175.900 0.071 0.000 1.154 297 Y CA 1.824 59.889 58.100 -0.059 0.000 1.149 297 Y CB -0.191 38.224 38.460 -0.076 0.000 0.976 297 Y HN 0.037 nan 8.280 nan 0.000 0.505 298 K N -0.045 120.456 120.400 0.169 0.000 2.097 298 K HA -0.174 4.157 4.320 0.017 0.000 0.206 298 K C 1.830 178.453 176.600 0.038 0.000 1.049 298 K CA 1.409 57.752 56.287 0.092 0.000 0.933 298 K CB -0.301 32.276 32.500 0.128 0.000 0.717 298 K HN 0.387 nan 8.250 nan 0.000 0.442 299 E N 0.512 120.770 120.200 0.096 0.000 2.085 299 E HA -0.129 4.231 4.350 0.017 0.000 0.194 299 E C 1.987 178.628 176.600 0.070 0.000 0.994 299 E CA 1.039 57.491 56.400 0.088 0.000 0.801 299 E CB -0.294 29.481 29.700 0.126 0.000 0.743 299 E HN 0.216 nan 8.360 nan 0.000 0.453 300 F N 1.295 121.154 119.950 -0.152 0.000 2.146 300 F HA -0.111 4.426 4.527 0.017 0.000 0.298 300 F C 2.510 178.181 175.800 -0.214 0.000 1.096 300 F CA 1.219 59.110 58.000 -0.182 0.000 1.275 300 F CB -0.374 38.482 39.000 -0.239 0.000 1.008 300 F HN 0.099 nan 8.300 nan 0.000 0.480 301 E N 0.315 120.447 120.200 -0.114 0.000 2.031 301 E HA -0.232 4.128 4.350 0.017 0.000 0.193 301 E C 2.253 178.817 176.600 -0.060 0.000 0.994 301 E CA 1.368 57.685 56.400 -0.139 0.000 0.800 301 E CB -0.022 29.571 29.700 -0.177 0.000 0.752 301 E HN 0.278 nan 8.360 nan 0.000 0.447 302 K N -0.037 120.340 120.400 -0.039 0.000 2.034 302 K HA -0.169 4.161 4.320 0.017 0.000 0.214 302 K C 1.951 178.524 176.600 -0.046 0.000 1.051 302 K CA 1.430 57.700 56.287 -0.028 0.000 0.931 302 K CB -0.098 32.392 32.500 -0.018 0.000 0.715 302 K HN 0.059 nan 8.250 nan 0.000 0.446 303 R N 1.161 121.617 120.500 -0.074 0.000 2.339 303 R HA 0.011 4.361 4.340 0.017 0.000 0.199 303 R C 0.041 176.286 176.300 -0.092 0.000 1.018 303 R CA 0.322 56.362 56.100 -0.100 0.000 1.036 303 R CB -0.365 29.831 30.300 -0.174 0.000 0.899 303 R HN 0.251 nan 8.270 nan 0.000 0.473 304 K N -0.031 120.328 120.400 -0.068 0.000 3.148 304 K HA -0.185 4.145 4.320 0.017 0.000 0.267 304 K C 0.422 176.987 176.600 -0.058 0.000 0.996 304 K CA 0.787 57.044 56.287 -0.049 0.000 0.737 304 K CB -1.338 31.140 32.500 -0.037 0.000 1.308 304 K HN 0.205 nan 8.250 nan 0.000 0.470 305 M N -0.139 119.416 119.600 -0.074 0.000 2.333 305 M HA 0.165 4.655 4.480 0.017 0.000 0.257 305 M C 0.517 176.866 176.300 0.082 0.000 1.078 305 M CA -0.076 55.179 55.300 -0.075 0.000 1.005 305 M CB 0.429 32.828 32.600 -0.335 0.000 1.444 305 M HN 0.192 nan 8.290 nan 0.000 0.496 306 L N 0.000 121.267 121.223 0.073 0.000 2.949 306 L HA 0.000 4.350 4.340 0.017 0.000 0.249 306 L CA 0.000 54.892 54.840 0.087 0.000 0.813 306 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 306 L HN 0.000 nan 8.230 nan 0.000 0.502