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 2irz_1_A DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGAWAGEL GTDLVSIPHG PNVTVRANIA DATA SEQUENCE AITESDKFFI NGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLcGAXXX XXXXXXXXXV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVcW QAGTTPWNIF PVISLYLMGE VTNQSFRITI DATA SEQUENCE LPQQYLRPVE DVATSQDDcY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSAcH VHDEFRTAAV EGPFVTLDME DcGYN 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.657 176.600 0.095 0.000 1.382 1 E CA 0.000 56.445 56.400 0.075 0.000 0.976 1 E CB 0.000 29.751 29.700 0.084 0.000 0.812 2 M N 1.108 120.756 119.600 0.081 0.000 2.509 2 M HA 0.198 4.675 4.480 -0.003 0.000 0.250 2 M C 0.376 176.714 176.300 0.063 0.000 1.132 2 M CA 0.211 55.565 55.300 0.091 0.000 1.080 2 M CB 1.032 33.690 32.600 0.097 0.000 1.408 2 M HN -0.156 nan 8.290 nan 0.000 0.484 3 V N 2.560 122.497 119.914 0.039 0.000 2.655 3 V HA -0.048 4.070 4.120 -0.003 0.000 0.300 3 V C 0.223 176.314 176.094 -0.006 0.000 1.044 3 V CA 0.394 62.703 62.300 0.015 0.000 1.095 3 V CB 0.442 32.265 31.823 -0.001 0.000 0.952 3 V HN 0.512 nan 8.190 nan 0.000 0.485 4 D N 2.887 123.281 120.400 -0.010 0.000 2.907 4 D HA -0.158 4.480 4.640 -0.003 0.000 0.226 4 D C 0.825 177.093 176.300 -0.054 0.000 1.141 4 D CA 1.195 55.177 54.000 -0.030 0.000 0.779 4 D CB -1.040 39.735 40.800 -0.042 0.000 1.095 4 D HN 0.927 nan 8.370 nan 0.000 0.430 5 N N 0.089 118.775 118.700 -0.023 0.000 2.322 5 N HA 0.013 4.751 4.740 -0.003 0.000 0.194 5 N C 0.324 175.830 175.510 -0.007 0.000 1.126 5 N CA 0.121 53.159 53.050 -0.021 0.000 0.845 5 N CB 0.243 38.771 38.487 0.069 0.000 0.976 5 N HN 0.343 nan 8.380 nan 0.000 0.475 6 L N 0.161 121.369 121.223 -0.025 0.000 2.342 6 L HA 0.579 4.917 4.340 -0.003 0.000 0.271 6 L C 0.260 177.049 176.870 -0.135 0.000 1.008 6 L CA -0.849 53.958 54.840 -0.055 0.000 0.818 6 L CB 1.891 43.961 42.059 0.017 0.000 1.296 6 L HN -0.053 nan 8.230 nan 0.000 0.427 7 R N 0.561 120.825 120.500 -0.393 0.000 2.869 7 R HA 0.851 5.189 4.340 -0.003 0.000 0.263 7 R C -0.887 174.928 176.300 -0.808 0.000 1.066 7 R CA -1.078 54.725 56.100 -0.494 0.000 0.960 7 R CB 2.408 32.459 30.300 -0.415 0.000 1.221 7 R HN 0.784 nan 8.270 nan 0.000 0.474 8 G N 0.503 109.017 108.800 -0.478 0.000 2.732 8 G HA2 0.230 4.188 3.960 -0.003 0.000 0.296 8 G HA3 0.230 4.188 3.960 -0.003 0.000 0.296 8 G C -0.995 173.863 174.900 -0.070 0.000 1.448 8 G CA -0.617 44.292 45.100 -0.319 0.000 0.911 8 G HN 0.174 nan 8.290 nan 0.000 0.528 9 K N 1.317 121.765 120.400 0.080 0.000 3.192 9 K HA 0.289 4.607 4.320 -0.003 0.000 0.269 9 K C 0.777 177.370 176.600 -0.012 0.000 1.270 9 K CA 0.150 56.471 56.287 0.056 0.000 1.249 9 K CB 0.132 32.684 32.500 0.087 0.000 1.528 9 K HN 0.930 nan 8.250 nan 0.000 0.360 10 S N 0.216 115.879 115.700 -0.062 0.000 3.394 10 S HA -0.176 4.292 4.470 -0.003 0.000 0.490 10 S C 0.823 175.390 174.600 -0.056 0.000 0.702 10 S CA 1.052 59.214 58.200 -0.064 0.000 1.358 10 S CB -1.307 61.874 63.200 -0.032 0.000 1.128 10 S HN 0.997 nan 8.310 nan 0.000 0.775 11 G N 4.005 112.753 108.800 -0.087 0.000 2.179 11 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.257 11 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.257 11 G C 0.212 175.106 174.900 -0.011 0.000 1.010 11 G CA 0.838 45.914 45.100 -0.040 0.000 0.736 11 G HN 0.935 nan 8.290 nan 0.000 0.513 12 Q N -0.921 118.874 119.800 -0.008 0.000 2.118 12 Q HA 0.475 4.813 4.340 -0.003 0.000 0.219 12 Q C 0.720 176.869 176.000 0.247 0.000 0.794 12 Q CA 0.172 56.033 55.803 0.097 0.000 1.035 12 Q CB 1.688 30.469 28.738 0.072 0.000 1.177 12 Q HN 1.585 nan 8.270 nan 0.000 0.478 13 G N 0.778 109.620 108.800 0.070 0.000 2.653 13 G HA2 -0.097 3.860 3.960 -0.003 0.000 0.656 13 G HA3 -0.097 3.860 3.960 -0.003 0.000 0.656 13 G C -1.548 173.307 174.900 -0.076 0.000 1.419 13 G CA -1.046 44.076 45.100 0.037 0.000 0.862 13 G HN 0.077 nan 8.290 nan 0.000 0.639 14 Y N 1.203 121.464 120.300 -0.066 0.000 2.327 14 Y HA 0.645 5.193 4.550 -0.003 0.000 0.336 14 Y C 0.759 176.592 175.900 -0.111 0.000 1.035 14 Y CA -0.132 57.893 58.100 -0.125 0.000 1.165 14 Y CB 1.265 39.658 38.460 -0.111 0.000 1.181 14 Y HN 0.739 nan 8.280 nan 0.000 0.494 15 Y N 0.420 120.757 120.300 0.061 0.000 2.576 15 Y HA 0.820 5.368 4.550 -0.004 0.000 0.346 15 Y C -1.654 174.274 175.900 0.047 0.000 1.018 15 Y CA -1.837 56.272 58.100 0.015 0.000 1.050 15 Y CB 0.925 39.420 38.460 0.058 0.000 1.280 15 Y HN 0.384 nan 8.280 nan 0.000 0.474 16 V N 1.756 121.806 119.914 0.227 0.000 2.823 16 V HA 0.406 4.524 4.120 -0.003 0.000 0.312 16 V C -0.707 175.500 176.094 0.190 0.000 1.072 16 V CA -0.840 61.552 62.300 0.154 0.000 0.937 16 V CB 1.964 33.817 31.823 0.050 0.000 1.013 16 V HN 0.950 nan 8.190 nan 0.000 0.430 17 E N 5.712 126.026 120.200 0.190 0.000 2.344 17 E HA 0.380 4.728 4.350 -0.003 0.000 0.270 17 E C -0.793 175.848 176.600 0.068 0.000 1.021 17 E CA 0.059 56.551 56.400 0.154 0.000 0.887 17 E CB 1.067 30.879 29.700 0.186 0.000 0.997 17 E HN 0.547 nan 8.360 nan 0.000 0.429 18 M N 1.758 121.383 119.600 0.042 0.000 2.393 18 M HA 0.229 4.707 4.480 -0.003 0.000 0.299 18 M C -0.574 175.735 176.300 0.015 0.000 1.103 18 M CA -0.819 54.477 55.300 -0.007 0.000 0.910 18 M CB 2.373 34.952 32.600 -0.036 0.000 1.659 18 M HN 0.407 nan 8.290 nan 0.000 0.445 19 T N 0.716 115.273 114.554 0.004 0.000 2.770 19 T HA 0.707 5.055 4.350 -0.003 0.000 0.283 19 T C -0.398 174.322 174.700 0.032 0.000 0.988 19 T CA -0.750 61.360 62.100 0.016 0.000 0.957 19 T CB 0.835 69.707 68.868 0.007 0.000 0.930 19 T HN 0.585 nan 8.240 nan 0.000 0.443 20 V N 0.450 120.380 119.914 0.027 0.000 2.864 20 V HA 1.013 5.131 4.120 -0.003 0.000 0.314 20 V C 0.596 176.754 176.094 0.106 0.000 1.073 20 V CA 0.154 62.474 62.300 0.033 0.000 0.956 20 V CB 0.688 32.424 31.823 -0.145 0.000 1.023 20 V HN 1.806 nan 8.190 nan 0.000 0.435 21 G N 2.897 111.792 108.800 0.159 0.000 2.782 21 G HA2 0.127 4.085 3.960 -0.003 0.000 0.228 21 G HA3 0.127 4.085 3.960 -0.003 0.000 0.228 21 G C -0.347 174.632 174.900 0.131 0.000 1.372 21 G CA -0.274 44.949 45.100 0.204 0.000 0.862 21 G HN 2.050 nan 8.290 nan 0.000 0.547 22 S N 1.885 117.657 115.700 0.120 0.000 2.720 22 S HA 0.685 5.153 4.470 -0.003 0.000 0.278 22 S C -2.338 172.301 174.600 0.066 0.000 1.172 22 S CA -0.482 57.766 58.200 0.079 0.000 1.019 22 S CB 2.991 66.233 63.200 0.070 0.000 1.049 22 S HN 0.830 nan 8.310 nan 0.000 0.483 23 P HA 0.254 nan 4.420 nan 0.000 0.271 23 P C -2.867 174.463 177.300 0.050 0.000 1.244 23 P CA -1.392 61.731 63.100 0.040 0.000 0.793 23 P CB -1.054 30.660 31.700 0.025 0.000 0.984 24 P HA 0.091 nan 4.420 nan 0.000 0.264 24 P C -0.539 176.785 177.300 0.041 0.000 1.193 24 P CA 0.796 63.920 63.100 0.040 0.000 0.763 24 P CB 0.085 31.799 31.700 0.023 0.000 0.810 25 Q N 1.712 121.545 119.800 0.056 0.000 2.394 25 Q HA 0.275 4.613 4.340 -0.003 0.000 0.261 25 Q C -0.703 175.319 176.000 0.036 0.000 1.023 25 Q CA -0.345 55.492 55.803 0.055 0.000 0.720 25 Q CB 1.346 30.156 28.738 0.121 0.000 1.241 25 Q HN 0.338 nan 8.270 nan 0.000 0.483 26 T N 3.440 118.007 114.554 0.021 0.000 2.845 26 T HA 0.589 4.937 4.350 -0.003 0.000 0.288 26 T C -0.191 174.519 174.700 0.017 0.000 0.980 26 T CA -0.177 61.936 62.100 0.021 0.000 1.071 26 T CB 0.542 69.425 68.868 0.025 0.000 0.941 26 T HN 0.329 nan 8.240 nan 0.000 0.487 27 L N 2.795 124.033 121.223 0.024 0.000 2.376 27 L HA 0.489 4.827 4.340 -0.003 0.000 0.258 27 L C -0.050 176.844 176.870 0.041 0.000 1.013 27 L CA -1.116 53.735 54.840 0.018 0.000 0.822 27 L CB 2.128 44.191 42.059 0.006 0.000 1.388 27 L HN 0.553 nan 8.230 nan 0.000 0.413 28 N N 1.965 120.668 118.700 0.006 0.000 2.422 28 N HA 0.447 5.185 4.740 -0.003 0.000 0.264 28 N C -1.150 174.405 175.510 0.075 0.000 1.063 28 N CA -0.479 52.567 53.050 -0.005 0.000 0.959 28 N CB 1.073 39.330 38.487 -0.382 0.000 1.087 28 N HN 0.231 nan 8.380 nan 0.000 0.483 29 I N 3.039 123.702 120.570 0.156 0.000 2.406 29 I HA 0.209 4.376 4.170 -0.003 0.000 0.290 29 I C -0.049 176.117 176.117 0.081 0.000 0.999 29 I CA -0.851 60.534 61.300 0.141 0.000 1.124 29 I CB 1.384 39.462 38.000 0.130 0.000 1.289 29 I HN 0.413 nan 8.210 nan 0.000 0.441 30 L N 7.577 128.737 121.223 -0.104 0.000 2.462 30 L HA 0.143 4.481 4.340 -0.003 0.000 0.272 30 L C -0.094 176.643 176.870 -0.221 0.000 1.166 30 L CA 0.294 54.908 54.840 -0.376 0.000 0.880 30 L CB 0.698 42.099 42.059 -1.096 0.000 1.142 30 L HN 0.336 nan 8.230 nan 0.000 0.473 31 V N 5.325 125.144 119.914 -0.158 0.000 2.415 31 V HA 0.146 4.264 4.120 -0.003 0.000 0.267 31 V C -0.168 175.822 176.094 -0.173 0.000 1.042 31 V CA -0.099 62.105 62.300 -0.159 0.000 1.000 31 V CB 0.757 32.504 31.823 -0.127 0.000 1.015 31 V HN 0.809 nan 8.190 nan 0.000 0.478 32 D N 2.696 122.995 120.400 -0.169 0.000 2.469 32 D HA 0.321 4.959 4.640 -0.003 0.000 0.251 32 D C 0.991 177.238 176.300 -0.089 0.000 1.173 32 D CA -0.214 53.711 54.000 -0.126 0.000 0.882 32 D CB 1.487 42.222 40.800 -0.109 0.000 1.129 32 D HN 0.618 nan 8.370 nan 0.000 0.549 33 T N -0.177 114.332 114.554 -0.075 0.000 3.129 33 T HA 0.150 4.498 4.350 -0.003 0.000 0.251 33 T C 1.591 176.410 174.700 0.198 0.000 1.117 33 T CA 0.096 62.204 62.100 0.013 0.000 1.034 33 T CB 0.429 69.194 68.868 -0.170 0.000 0.968 33 T HN 0.303 nan 8.240 nan 0.000 0.526 34 G N 1.009 109.883 108.800 0.123 0.000 3.088 34 G HA2 0.422 4.380 3.960 -0.003 0.000 0.217 34 G HA3 0.422 4.380 3.960 -0.003 0.000 0.217 34 G C 0.363 175.402 174.900 0.231 0.000 1.159 34 G CA 0.143 45.352 45.100 0.181 0.000 0.760 34 G HN 0.752 nan 8.290 nan 0.000 0.550 35 S N -1.938 113.857 115.700 0.159 0.000 2.705 35 S HA 0.652 5.120 4.470 -0.003 0.000 0.280 35 S C -0.083 174.585 174.600 0.114 0.000 1.174 35 S CA -0.346 57.958 58.200 0.174 0.000 0.823 35 S CB 1.845 65.207 63.200 0.270 0.000 1.162 35 S HN -0.065 nan 8.310 nan 0.000 0.487 36 S N 0.180 115.954 115.700 0.123 0.000 2.937 36 S HA 0.394 4.862 4.470 -0.003 0.000 0.252 36 S C -0.651 174.050 174.600 0.169 0.000 1.022 36 S CA -0.472 57.791 58.200 0.106 0.000 1.079 36 S CB -0.415 62.820 63.200 0.057 0.000 1.035 36 S HN 0.664 nan 8.310 nan 0.000 0.594 37 N N 1.215 120.056 118.700 0.235 0.000 2.405 37 N HA 0.495 5.233 4.740 -0.003 0.000 0.299 37 N C -1.365 174.356 175.510 0.351 0.000 1.075 37 N CA -0.473 52.756 53.050 0.298 0.000 0.884 37 N CB 1.178 39.885 38.487 0.367 0.000 1.194 37 N HN 0.295 nan 8.380 nan 0.000 0.491 38 F N 1.858 121.892 119.950 0.140 0.000 2.385 38 F HA 0.698 5.222 4.527 -0.004 0.000 0.360 38 F C -0.522 175.290 175.800 0.019 0.000 1.122 38 F CA -0.653 57.380 58.000 0.054 0.000 1.090 38 F CB 0.402 39.430 39.000 0.047 0.000 1.150 38 F HN 0.468 nan 8.300 nan 0.000 0.472 39 A N 5.837 128.496 122.820 -0.268 0.000 2.449 39 A HA 0.736 5.054 4.320 -0.003 0.000 0.302 39 A C -1.503 175.781 177.584 -0.500 0.000 1.048 39 A CA -0.560 51.155 52.037 -0.537 0.000 0.708 39 A CB 1.724 20.187 19.000 -0.894 0.000 1.274 39 A HN 0.974 nan 8.150 nan 0.000 0.410 40 V N -0.321 119.322 119.914 -0.452 0.000 2.789 40 V HA 0.911 5.029 4.120 -0.003 0.000 0.311 40 V C 0.391 176.461 176.094 -0.040 0.000 1.073 40 V CA -0.210 61.961 62.300 -0.216 0.000 0.921 40 V CB 1.222 32.849 31.823 -0.327 0.000 1.009 40 V HN 1.713 nan 8.190 nan 0.000 0.426 41 G N 2.071 110.932 108.800 0.101 0.000 2.353 41 G HA2 0.509 4.467 3.960 -0.003 0.000 0.239 41 G HA3 0.509 4.467 3.960 -0.003 0.000 0.239 41 G C 0.520 175.477 174.900 0.094 0.000 1.295 41 G CA 0.159 45.311 45.100 0.086 0.000 0.884 41 G HN 1.992 nan 8.290 nan 0.000 0.537 42 A N 1.274 124.118 122.820 0.041 0.000 2.605 42 A HA 0.783 5.101 4.320 -0.003 0.000 0.292 42 A C 0.611 178.067 177.584 -0.212 0.000 1.055 42 A CA 0.703 52.768 52.037 0.048 0.000 0.969 42 A CB 0.089 19.108 19.000 0.033 0.000 1.236 42 A HN 1.934 nan 8.150 nan 0.000 0.534 43 A N 0.527 123.045 122.820 -0.502 0.000 2.604 43 A HA 0.765 5.083 4.320 -0.003 0.000 0.295 43 A C -3.256 173.779 177.584 -0.916 0.000 1.067 43 A CA -1.393 50.167 52.037 -0.796 0.000 0.683 43 A CB 0.903 19.710 19.000 -0.322 0.000 1.281 43 A HN 0.044 nan 8.150 nan 0.000 0.407 44 P HA 0.143 nan 4.420 nan 0.000 0.265 44 P C -0.967 176.242 177.300 -0.152 0.000 1.187 44 P CA 0.725 63.606 63.100 -0.365 0.000 0.766 44 P CB 0.335 31.937 31.700 -0.164 0.000 0.820 45 H N 2.915 121.871 119.070 -0.189 0.000 3.029 45 H HA 0.214 4.768 4.556 -0.003 0.000 0.358 45 H C -2.137 173.069 175.328 -0.203 0.000 1.129 45 H CA -1.630 54.296 56.048 -0.204 0.000 1.230 45 H CB 2.082 31.700 29.762 -0.240 0.000 1.827 45 H HN 0.058 nan 8.280 nan 0.000 0.530 46 P HA -0.133 nan 4.420 nan 0.000 0.218 46 P C 0.967 178.306 177.300 0.065 0.000 1.152 46 P CA 1.609 64.555 63.100 -0.256 0.000 0.857 46 P CB -0.034 31.339 31.700 -0.544 0.000 0.787 47 F N -2.164 117.861 119.950 0.125 0.000 2.765 47 F HA 0.158 4.683 4.527 -0.004 0.000 0.302 47 F C 0.871 176.436 175.800 -0.393 0.000 1.111 47 F CA -0.608 57.325 58.000 -0.112 0.000 1.359 47 F CB 0.115 39.070 39.000 -0.075 0.000 1.097 47 F HN -0.195 nan 8.300 nan 0.000 0.577 48 L N 0.715 121.841 121.223 -0.163 0.000 2.296 48 L HA 0.282 4.620 4.340 -0.003 0.000 0.286 48 L C 0.943 177.695 176.870 -0.196 0.000 1.023 48 L CA -0.676 53.965 54.840 -0.332 0.000 0.812 48 L CB 1.106 42.970 42.059 -0.326 0.000 1.223 48 L HN 0.102 nan 8.230 nan 0.000 0.421 49 H N 3.130 122.149 119.070 -0.084 0.000 2.482 49 H HA 0.110 4.663 4.556 -0.003 0.000 0.286 49 H C 0.290 175.578 175.328 -0.066 0.000 1.017 49 H CA 0.503 56.514 56.048 -0.060 0.000 1.322 49 H CB 0.383 30.098 29.762 -0.078 0.000 1.426 49 H HN 0.556 nan 8.280 nan 0.000 0.546 50 R N -0.755 119.756 120.500 0.019 0.000 2.716 50 R HA 0.419 4.757 4.340 -0.003 0.000 0.271 50 R C -1.759 174.517 176.300 -0.040 0.000 1.028 50 R CA -0.987 55.060 56.100 -0.088 0.000 0.883 50 R CB 1.702 31.944 30.300 -0.097 0.000 1.250 50 R HN 0.014 nan 8.270 nan 0.000 0.465 51 Y N -1.804 118.468 120.300 -0.045 0.000 2.625 51 Y HA 0.500 5.048 4.550 -0.003 0.000 0.338 51 Y C -1.488 174.435 175.900 0.038 0.000 1.123 51 Y CA -1.784 56.295 58.100 -0.035 0.000 1.046 51 Y CB 0.611 39.032 38.460 -0.066 0.000 1.299 51 Y HN 0.598 nan 8.280 nan 0.000 0.464 52 Y N 2.645 123.012 120.300 0.112 0.000 2.465 52 Y HA 0.307 4.855 4.550 -0.004 0.000 0.331 52 Y C -0.492 175.455 175.900 0.078 0.000 1.102 52 Y CA -0.558 57.552 58.100 0.017 0.000 1.358 52 Y CB 0.789 39.220 38.460 -0.049 0.000 1.213 52 Y HN 0.699 nan 8.280 nan 0.000 0.525 53 Q N 7.205 126.901 119.800 -0.172 0.000 2.506 53 Q HA 0.277 4.615 4.340 -0.003 0.000 0.242 53 Q C 0.925 176.620 176.000 -0.508 0.000 1.060 53 Q CA -0.454 55.203 55.803 -0.244 0.000 0.826 53 Q CB 1.032 29.705 28.738 -0.109 0.000 1.169 53 Q HN 0.812 nan 8.270 nan 0.000 0.521 54 R N 1.136 121.151 120.500 -0.808 0.000 2.117 54 R HA -0.222 4.116 4.340 -0.003 0.000 0.243 54 R C 2.169 178.252 176.300 -0.362 0.000 1.143 54 R CA 1.716 57.293 56.100 -0.872 0.000 0.968 54 R CB 0.053 29.696 30.300 -1.095 0.000 0.863 54 R HN 0.605 nan 8.270 nan 0.000 0.444 55 Q N 1.036 120.702 119.800 -0.223 0.000 2.291 55 Q HA -0.152 4.186 4.340 -0.003 0.000 0.206 55 Q C 1.614 177.580 176.000 -0.057 0.000 0.976 55 Q CA 1.478 57.227 55.803 -0.091 0.000 0.875 55 Q CB -0.140 28.560 28.738 -0.062 0.000 0.927 55 Q HN 0.446 nan 8.270 nan 0.000 0.450 56 L N 0.894 122.069 121.223 -0.081 0.000 2.558 56 L HA 0.184 4.522 4.340 -0.003 0.000 0.225 56 L C 1.023 177.892 176.870 -0.001 0.000 1.128 56 L CA -0.061 54.757 54.840 -0.036 0.000 0.868 56 L CB 0.294 42.328 42.059 -0.042 0.000 1.006 56 L HN 0.007 nan 8.230 nan 0.000 0.454 57 S N -0.367 115.336 115.700 0.005 0.000 2.420 57 S HA 0.145 4.613 4.470 -0.003 0.000 0.313 57 S C 1.268 175.937 174.600 0.115 0.000 1.079 57 S CA -0.436 57.816 58.200 0.087 0.000 1.104 57 S CB 1.079 64.378 63.200 0.165 0.000 0.969 57 S HN 0.323 nan 8.310 nan 0.000 0.471 58 S N 3.136 118.890 115.700 0.091 0.000 2.474 58 S HA -0.104 4.364 4.470 -0.003 0.000 0.235 58 S C 1.502 176.159 174.600 0.095 0.000 0.997 58 S CA 1.233 59.481 58.200 0.080 0.000 0.949 58 S CB -0.747 62.485 63.200 0.054 0.000 0.766 58 S HN 0.842 nan 8.310 nan 0.000 0.517 59 T N -2.579 112.047 114.554 0.121 0.000 3.086 59 T HA 0.215 4.563 4.350 -0.003 0.000 0.250 59 T C 0.263 175.049 174.700 0.144 0.000 1.074 59 T CA -0.554 61.612 62.100 0.111 0.000 0.988 59 T CB -0.660 68.269 68.868 0.102 0.000 0.988 59 T HN 0.414 nan 8.240 nan 0.000 0.530 60 Y N 3.156 123.506 120.300 0.084 0.000 2.511 60 Y HA 0.412 4.960 4.550 -0.004 0.000 0.332 60 Y C 0.164 176.106 175.900 0.070 0.000 1.177 60 Y CA -1.092 57.069 58.100 0.103 0.000 1.422 60 Y CB 0.426 38.939 38.460 0.088 0.000 1.271 60 Y HN 0.050 nan 8.280 nan 0.000 0.550 61 R N 4.610 124.624 120.500 -0.811 0.000 2.476 61 R HA 0.176 4.514 4.340 -0.003 0.000 0.305 61 R C -1.506 174.296 176.300 -0.829 0.000 0.965 61 R CA -1.044 54.702 56.100 -0.590 0.000 0.867 61 R CB 1.184 31.330 30.300 -0.257 0.000 1.176 61 R HN 0.631 nan 8.270 nan 0.000 0.447 62 D N 3.022 123.112 120.400 -0.517 0.000 2.348 62 D HA 0.057 4.695 4.640 -0.003 0.000 0.253 62 D C 0.652 176.892 176.300 -0.099 0.000 1.161 62 D CA -0.082 53.788 54.000 -0.216 0.000 0.876 62 D CB 1.173 41.981 40.800 0.015 0.000 1.160 62 D HN 0.480 nan 8.370 nan 0.000 0.459 63 L N 3.413 124.618 121.223 -0.030 0.000 2.591 63 L HA 0.176 4.514 4.340 -0.003 0.000 0.228 63 L C 0.842 177.727 176.870 0.024 0.000 1.133 63 L CA -0.054 54.786 54.840 0.001 0.000 0.880 63 L CB -0.163 41.913 42.059 0.029 0.000 1.033 63 L HN 0.511 nan 8.230 nan 0.000 0.450 64 R N 0.606 121.128 120.500 0.038 0.000 3.336 64 R HA -0.198 4.140 4.340 -0.003 0.000 0.260 64 R C -0.123 176.203 176.300 0.044 0.000 1.032 64 R CA 0.649 56.774 56.100 0.041 0.000 0.693 64 R CB -1.569 28.746 30.300 0.026 0.000 1.134 64 R HN 0.246 nan 8.270 nan 0.000 0.433 65 K N -0.277 120.159 120.400 0.060 0.000 2.543 65 K HA 0.471 4.789 4.320 -0.003 0.000 0.255 65 K C -0.194 176.453 176.600 0.079 0.000 0.934 65 K CA -0.143 56.179 56.287 0.059 0.000 0.810 65 K CB 1.788 34.319 32.500 0.053 0.000 1.315 65 K HN 0.140 nan 8.250 nan 0.000 0.433 66 G N 1.131 109.974 108.800 0.072 0.000 2.502 66 G HA2 0.594 4.552 3.960 -0.003 0.000 0.305 66 G HA3 0.594 4.552 3.960 -0.003 0.000 0.305 66 G C -1.292 173.664 174.900 0.094 0.000 1.190 66 G CA -0.531 44.624 45.100 0.091 0.000 0.933 66 G HN 0.398 nan 8.290 nan 0.000 0.503 67 V N 0.026 120.012 119.914 0.120 0.000 2.851 67 V HA 0.647 4.765 4.120 -0.003 0.000 0.307 67 V C -2.085 174.026 176.094 0.029 0.000 1.129 67 V CA -0.927 61.420 62.300 0.079 0.000 0.932 67 V CB 1.893 33.784 31.823 0.113 0.000 1.024 67 V HN 0.804 nan 8.190 nan 0.000 0.426 68 Y N 5.302 125.458 120.300 -0.240 0.000 2.350 68 Y HA 0.787 5.335 4.550 -0.004 0.000 0.338 68 Y C -1.033 174.488 175.900 -0.631 0.000 0.961 68 Y CA -0.683 57.184 58.100 -0.388 0.000 1.100 68 Y CB 2.127 40.444 38.460 -0.238 0.000 1.179 68 Y HN 0.448 nan 8.280 nan 0.000 0.454 69 V N 9.116 128.031 119.914 -1.665 0.000 2.409 69 V HA 0.454 4.572 4.120 -0.003 0.000 0.290 69 V C -2.567 172.492 176.094 -1.725 0.000 1.017 69 V CA -1.513 59.803 62.300 -1.639 0.000 0.841 69 V CB 1.691 32.335 31.823 -1.966 0.000 1.003 69 V HN 0.663 nan 8.190 nan 0.000 0.426 70 P HA 0.573 nan 4.420 nan 0.000 0.301 70 P C -1.744 175.193 177.300 -0.605 0.000 1.337 70 P CA -0.479 62.149 63.100 -0.786 0.000 0.889 70 P CB 1.854 33.327 31.700 -0.378 0.000 1.050 71 Y N -0.427 119.775 120.300 -0.163 0.000 2.675 71 Y HA 0.327 4.875 4.550 -0.004 0.000 0.328 71 Y C 2.315 178.207 175.900 -0.013 0.000 1.092 71 Y CA -0.597 57.471 58.100 -0.053 0.000 1.190 71 Y CB 0.010 38.480 38.460 0.017 0.000 1.350 71 Y HN 0.176 nan 8.280 nan 0.000 0.525 72 T N -0.361 114.312 114.554 0.199 0.000 2.759 72 T HA -0.190 4.158 4.350 -0.003 0.000 0.269 72 T C 0.349 175.118 174.700 0.115 0.000 1.042 72 T CA 1.435 63.595 62.100 0.101 0.000 1.140 72 T CB -0.140 68.760 68.868 0.053 0.000 0.864 72 T HN 0.429 nan 8.240 nan 0.000 0.455 73 Q N -0.063 119.838 119.800 0.169 0.000 2.327 73 Q HA 0.478 4.816 4.340 -0.003 0.000 0.270 73 Q C -0.229 175.943 176.000 0.287 0.000 1.022 73 Q CA -0.224 55.684 55.803 0.175 0.000 0.773 73 Q CB 1.259 30.078 28.738 0.134 0.000 1.251 73 Q HN 0.441 nan 8.270 nan 0.000 0.457 74 G N 1.809 110.759 108.800 0.250 0.000 2.781 74 G HA2 0.201 4.159 3.960 -0.003 0.000 0.683 74 G HA3 0.201 4.159 3.960 -0.003 0.000 0.683 74 G C -1.110 173.902 174.900 0.187 0.000 1.390 74 G CA -0.438 44.847 45.100 0.308 0.000 0.850 74 G HN 1.227 nan 8.290 nan 0.000 0.557 75 A N 0.175 123.034 122.820 0.066 0.000 2.605 75 A HA 0.904 5.222 4.320 -0.003 0.000 0.294 75 A C -0.799 176.637 177.584 -0.246 0.000 1.062 75 A CA 0.304 52.143 52.037 -0.329 0.000 0.682 75 A CB 1.112 19.919 19.000 -0.321 0.000 1.278 75 A HN 2.409 nan 8.150 nan 0.000 0.410 76 W N -0.394 120.575 121.300 -0.551 0.000 3.137 76 W HA 0.806 5.465 4.660 -0.003 0.000 0.324 76 W C -0.784 175.559 176.519 -0.294 0.000 1.253 76 W CA -0.627 56.499 57.345 -0.366 0.000 1.183 76 W CB 1.408 30.576 29.460 -0.486 0.000 1.424 76 W HN 1.515 nan 8.180 nan 0.000 0.566 77 A N 1.175 124.203 122.820 0.348 0.000 2.386 77 A HA 0.980 5.298 4.320 -0.003 0.000 0.311 77 A C -0.438 177.398 177.584 0.420 0.000 1.068 77 A CA -0.066 52.169 52.037 0.330 0.000 0.743 77 A CB 1.675 20.849 19.000 0.291 0.000 1.258 77 A HN 1.382 nan 8.150 nan 0.000 0.429 78 G N 0.050 109.083 108.800 0.388 0.000 2.682 78 G HA2 0.620 4.578 3.960 -0.003 0.000 0.303 78 G HA3 0.620 4.578 3.960 -0.003 0.000 0.303 78 G C -1.582 173.446 174.900 0.214 0.000 1.341 78 G CA -0.654 44.617 45.100 0.286 0.000 0.784 78 G HN 0.697 nan 8.290 nan 0.000 0.497 79 E N -0.124 120.179 120.200 0.172 0.000 2.183 79 E HA 0.495 4.842 4.350 -0.003 0.000 0.271 79 E C -0.648 176.066 176.600 0.190 0.000 0.919 79 E CA -0.601 55.895 56.400 0.160 0.000 0.781 79 E CB 2.695 32.478 29.700 0.139 0.000 1.140 79 E HN 0.232 nan 8.360 nan 0.000 0.402 80 L N 1.851 123.180 121.223 0.176 0.000 2.375 80 L HA 0.668 5.006 4.340 -0.003 0.000 0.271 80 L C 0.633 177.615 176.870 0.187 0.000 1.107 80 L CA -0.117 54.829 54.840 0.177 0.000 0.806 80 L CB 1.120 43.260 42.059 0.136 0.000 1.146 80 L HN 0.749 nan 8.230 nan 0.000 0.447 81 G N 0.353 109.271 108.800 0.196 0.000 2.554 81 G HA2 0.583 4.541 3.960 -0.003 0.000 0.306 81 G HA3 0.583 4.541 3.960 -0.003 0.000 0.306 81 G C -1.307 173.654 174.900 0.102 0.000 1.320 81 G CA -0.042 45.114 45.100 0.093 0.000 0.800 81 G HN 0.589 nan 8.290 nan 0.000 0.481 82 T N -2.071 112.467 114.554 -0.026 0.000 2.903 82 T HA 0.763 5.111 4.350 -0.003 0.000 0.299 82 T C -1.651 173.119 174.700 0.118 0.000 1.093 82 T CA -0.607 61.540 62.100 0.078 0.000 1.002 82 T CB 2.974 71.862 68.868 0.033 0.000 1.127 82 T HN 0.696 nan 8.240 nan 0.000 0.488 83 D N -0.033 120.485 120.400 0.196 0.000 2.692 83 D HA 0.347 4.985 4.640 -0.003 0.000 0.290 83 D C -0.904 175.502 176.300 0.177 0.000 1.281 83 D CA -0.649 53.487 54.000 0.227 0.000 0.804 83 D CB 1.812 42.842 40.800 0.383 0.000 1.331 83 D HN 0.698 nan 8.370 nan 0.000 0.432 84 L N 0.805 122.119 121.223 0.151 0.000 2.397 84 L HA 0.503 4.840 4.340 -0.003 0.000 0.271 84 L C -0.195 176.754 176.870 0.132 0.000 1.148 84 L CA -0.452 54.458 54.840 0.116 0.000 0.825 84 L CB 1.012 43.123 42.059 0.087 0.000 1.117 84 L HN 0.087 nan 8.230 nan 0.000 0.456 85 V N 1.921 121.915 119.914 0.134 0.000 2.686 85 V HA 0.507 4.624 4.120 -0.003 0.000 0.306 85 V C -0.456 175.703 176.094 0.109 0.000 1.065 85 V CA -0.458 61.926 62.300 0.140 0.000 0.894 85 V CB 2.076 34.033 31.823 0.224 0.000 1.004 85 V HN 0.842 nan 8.190 nan 0.000 0.424 86 S N 4.071 119.803 115.700 0.052 0.000 2.595 86 S HA 0.757 5.225 4.470 -0.003 0.000 0.281 86 S C -0.822 173.771 174.600 -0.012 0.000 1.117 86 S CA -0.611 57.606 58.200 0.029 0.000 0.873 86 S CB 2.105 65.310 63.200 0.009 0.000 1.108 86 S HN 0.569 nan 8.310 nan 0.000 0.477 87 I N 2.659 123.220 120.570 -0.015 0.000 2.437 87 I HA 0.280 4.448 4.170 -0.003 0.000 0.279 87 I C -2.018 174.063 176.117 -0.060 0.000 1.028 87 I CA -2.263 59.015 61.300 -0.037 0.000 1.142 87 I CB 1.840 39.828 38.000 -0.020 0.000 1.266 87 I HN 0.388 nan 8.210 nan 0.000 0.461 88 P HA -0.209 nan 4.420 nan 0.000 0.217 88 P C 0.706 177.753 177.300 -0.422 0.000 1.158 88 P CA 1.679 64.593 63.100 -0.309 0.000 0.887 88 P CB 0.043 31.483 31.700 -0.434 0.000 0.792 89 H N -1.754 117.331 119.070 0.025 0.000 2.503 89 H HA 0.472 5.026 4.556 -0.004 0.000 0.296 89 H C 1.127 176.473 175.328 0.031 0.000 1.097 89 H CA 0.186 56.250 56.048 0.027 0.000 1.055 89 H CB -0.058 29.721 29.762 0.028 0.000 1.580 89 H HN 0.138 nan 8.280 nan 0.000 0.546 90 G N 1.191 110.031 108.800 0.067 0.000 3.252 90 G HA2 0.285 4.243 3.960 -0.003 0.000 0.181 90 G HA3 0.285 4.243 3.960 -0.003 0.000 0.181 90 G C -2.438 172.493 174.900 0.051 0.000 1.187 90 G CA -1.184 43.958 45.100 0.070 0.000 0.886 90 G HN -0.061 nan 8.290 nan 0.000 0.615 91 P HA 0.086 nan 4.420 nan 0.000 0.269 91 P C -0.823 176.483 177.300 0.010 0.000 1.209 91 P CA -0.138 62.980 63.100 0.030 0.000 0.776 91 P CB 0.882 32.591 31.700 0.015 0.000 0.876 92 N N 2.132 120.835 118.700 0.006 0.000 3.245 92 N HA 0.245 4.983 4.740 -0.003 0.000 0.296 92 N C -0.563 174.937 175.510 -0.016 0.000 1.254 92 N CA -0.285 52.763 53.050 -0.004 0.000 1.190 92 N CB -0.933 37.556 38.487 0.002 0.000 1.460 92 N HN 0.240 nan 8.380 nan 0.000 0.538 93 V N -1.756 118.145 119.914 -0.022 0.000 3.232 93 V HA 0.730 4.848 4.120 -0.003 0.000 0.303 93 V C -0.422 175.657 176.094 -0.025 0.000 1.311 93 V CA -0.829 61.449 62.300 -0.038 0.000 1.061 93 V CB 1.832 33.615 31.823 -0.068 0.000 1.085 93 V HN 0.107 nan 8.190 nan 0.000 0.447 94 T N 1.685 116.220 114.554 -0.031 0.000 2.928 94 T HA 0.760 5.108 4.350 -0.003 0.000 0.296 94 T C -0.585 174.100 174.700 -0.026 0.000 1.000 94 T CA -0.219 61.876 62.100 -0.008 0.000 0.989 94 T CB 1.414 70.282 68.868 0.001 0.000 1.005 94 T HN 1.696 nan 8.240 nan 0.000 0.442 95 V N 1.205 121.113 119.914 -0.010 0.000 3.001 95 V HA 0.770 4.888 4.120 -0.003 0.000 0.314 95 V C -0.468 175.635 176.094 0.016 0.000 1.099 95 V CA -1.584 60.689 62.300 -0.044 0.000 0.989 95 V CB 2.056 33.784 31.823 -0.158 0.000 1.040 95 V HN 0.842 nan 8.190 nan 0.000 0.434 96 R N 1.894 122.396 120.500 0.003 0.000 2.207 96 R HA 0.791 5.129 4.340 -0.003 0.000 0.334 96 R C -0.282 176.051 176.300 0.056 0.000 1.013 96 R CA 0.292 56.420 56.100 0.046 0.000 0.858 96 R CB 0.788 31.104 30.300 0.027 0.000 1.094 96 R HN 1.255 nan 8.270 nan 0.000 0.457 97 A N 4.026 126.931 122.820 0.141 0.000 2.386 97 A HA 0.460 4.778 4.320 -0.003 0.000 0.308 97 A C -0.900 176.828 177.584 0.240 0.000 1.128 97 A CA -1.063 51.090 52.037 0.193 0.000 0.789 97 A CB 1.178 20.395 19.000 0.362 0.000 1.325 97 A HN 0.779 nan 8.150 nan 0.000 0.437 98 N N 0.214 119.058 118.700 0.241 0.000 2.518 98 N HA 0.449 5.186 4.740 -0.003 0.000 0.266 98 N C -0.913 174.782 175.510 0.308 0.000 1.196 98 N CA 0.551 53.737 53.050 0.226 0.000 0.947 98 N CB 0.737 39.338 38.487 0.190 0.000 1.098 98 N HN 0.511 nan 8.380 nan 0.000 0.450 99 I N 0.641 121.341 120.570 0.217 0.000 2.607 99 I HA 0.344 4.512 4.170 -0.003 0.000 0.290 99 I C -0.494 175.665 176.117 0.070 0.000 1.129 99 I CA -1.021 60.316 61.300 0.061 0.000 1.042 99 I CB 2.043 40.024 38.000 -0.032 0.000 1.242 99 I HN 0.357 nan 8.210 nan 0.000 0.421 100 A N 4.616 127.413 122.820 -0.038 0.000 2.260 100 A HA 0.806 5.124 4.320 -0.003 0.000 0.314 100 A C 0.076 177.609 177.584 -0.084 0.000 1.257 100 A CA -0.483 51.573 52.037 0.032 0.000 0.871 100 A CB 0.810 19.885 19.000 0.126 0.000 1.166 100 A HN 0.809 nan 8.150 nan 0.000 0.522 101 A N 3.897 126.747 122.820 0.049 0.000 2.343 101 A HA 0.539 4.857 4.320 -0.003 0.000 0.305 101 A C 0.057 177.645 177.584 0.007 0.000 1.308 101 A CA -0.315 51.750 52.037 0.047 0.000 0.949 101 A CB -0.477 18.567 19.000 0.074 0.000 1.148 101 A HN 0.765 nan 8.150 nan 0.000 0.545 102 I N 3.644 124.170 120.570 -0.073 0.000 2.494 102 I HA 0.037 4.205 4.170 -0.003 0.000 0.289 102 I C 1.582 177.741 176.117 0.069 0.000 1.106 102 I CA 0.328 61.615 61.300 -0.022 0.000 1.369 102 I CB 0.860 38.802 38.000 -0.098 0.000 1.410 102 I HN 0.847 nan 8.210 nan 0.000 0.523 103 T N 0.879 115.495 114.554 0.102 0.000 3.015 103 T HA 0.213 4.561 4.350 -0.003 0.000 0.250 103 T C 0.493 175.257 174.700 0.107 0.000 1.057 103 T CA 0.006 62.145 62.100 0.065 0.000 1.066 103 T CB 0.402 69.298 68.868 0.046 0.000 0.959 103 T HN 0.439 nan 8.240 nan 0.000 0.488 104 E N 0.717 121.020 120.200 0.172 0.000 2.356 104 E HA 0.656 5.004 4.350 -0.003 0.000 0.275 104 E C -1.387 175.363 176.600 0.249 0.000 0.904 104 E CA -0.429 56.085 56.400 0.190 0.000 0.757 104 E CB 2.421 32.207 29.700 0.143 0.000 1.232 104 E HN 0.393 nan 8.360 nan 0.000 0.442 105 S N 1.480 117.337 115.700 0.261 0.000 2.588 105 S HA 0.697 5.164 4.470 -0.003 0.000 0.269 105 S C -1.715 173.029 174.600 0.240 0.000 1.157 105 S CA -1.070 57.283 58.200 0.255 0.000 0.824 105 S CB 1.698 65.052 63.200 0.257 0.000 1.126 105 S HN 0.359 nan 8.310 nan 0.000 0.464 106 D N 0.190 120.718 120.400 0.213 0.000 2.736 106 D HA 0.426 5.064 4.640 -0.003 0.000 0.243 106 D C -0.861 175.571 176.300 0.220 0.000 1.304 106 D CA -0.405 53.712 54.000 0.194 0.000 0.934 106 D CB 0.815 41.702 40.800 0.145 0.000 1.382 106 D HN 0.725 nan 8.370 nan 0.000 0.571 107 K N 2.158 122.700 120.400 0.238 0.000 3.069 107 K HA -0.255 4.063 4.320 -0.003 0.000 0.267 107 K C 0.039 176.811 176.600 0.287 0.000 1.082 107 K CA 0.607 57.039 56.287 0.242 0.000 0.782 107 K CB -1.260 31.354 32.500 0.189 0.000 1.230 107 K HN 0.442 nan 8.250 nan 0.000 0.488 108 F N 0.224 120.231 119.950 0.095 0.000 2.387 108 F HA 0.278 4.803 4.527 -0.003 0.000 0.278 108 F C 0.675 176.461 175.800 -0.025 0.000 1.010 108 F CA -0.056 57.963 58.000 0.032 0.000 1.236 108 F CB 0.207 39.146 39.000 -0.102 0.000 1.137 108 F HN -0.052 nan 8.300 nan 0.000 0.604 109 F N 2.034 121.869 119.950 -0.192 0.000 2.506 109 F HA 0.242 4.767 4.527 -0.003 0.000 0.351 109 F C 0.102 175.733 175.800 -0.281 0.000 1.136 109 F CA -0.032 57.623 58.000 -0.575 0.000 1.298 109 F CB 0.248 38.929 39.000 -0.533 0.000 1.145 109 F HN -0.239 nan 8.300 nan 0.000 0.593 110 I N 2.510 122.830 120.570 -0.417 0.000 2.406 110 I HA 0.134 4.302 4.170 -0.003 0.000 0.290 110 I C -0.031 175.704 176.117 -0.636 0.000 0.999 110 I CA -0.653 60.416 61.300 -0.386 0.000 1.124 110 I CB 1.430 39.257 38.000 -0.288 0.000 1.289 110 I HN 0.593 nan 8.210 nan 0.000 0.441 111 N N 4.662 122.676 118.700 -1.143 0.000 2.411 111 N HA 0.016 4.754 4.740 -0.003 0.000 0.265 111 N C 1.078 176.257 175.510 -0.552 0.000 1.266 111 N CA 1.073 53.374 53.050 -1.247 0.000 0.889 111 N CB 0.456 38.027 38.487 -1.526 0.000 1.069 111 N HN 1.009 nan 8.380 nan 0.000 0.476 112 G N 1.789 110.362 108.800 -0.378 0.000 2.162 112 G HA2 -0.341 3.616 3.960 -0.003 0.000 0.260 112 G HA3 -0.341 3.616 3.960 -0.003 0.000 0.260 112 G C 0.867 175.673 174.900 -0.155 0.000 0.976 112 G CA 0.642 45.629 45.100 -0.189 0.000 0.655 112 G HN 0.761 nan 8.290 nan 0.000 0.533 113 S N -0.242 115.293 115.700 -0.275 0.000 2.461 113 S HA 0.060 4.528 4.470 -0.003 0.000 0.228 113 S C 1.411 175.957 174.600 -0.090 0.000 1.005 113 S CA 1.280 59.369 58.200 -0.184 0.000 0.942 113 S CB -0.153 62.774 63.200 -0.455 0.000 0.776 113 S HN 1.505 nan 8.310 nan 0.000 0.514 114 N N 0.386 118.944 118.700 -0.236 0.000 2.936 114 N HA -0.119 4.619 4.740 -0.003 0.000 0.236 114 N C -0.395 174.844 175.510 -0.451 0.000 0.930 114 N CA 1.524 54.447 53.050 -0.212 0.000 0.966 114 N CB -1.819 36.646 38.487 -0.036 0.000 1.090 114 N HN 0.881 nan 8.380 nan 0.000 0.592 115 W N -0.087 120.951 121.300 -0.436 0.000 2.512 115 W HA 0.664 5.322 4.660 -0.003 0.000 0.335 115 W C 0.158 176.540 176.519 -0.228 0.000 1.088 115 W CA -0.595 56.496 57.345 -0.423 0.000 1.236 115 W CB 0.423 29.742 29.460 -0.235 0.000 1.307 115 W HN 0.009 nan 8.180 nan 0.000 0.567 116 E N 1.427 121.692 120.200 0.108 0.000 2.583 116 E HA 0.368 4.715 4.350 -0.003 0.000 0.213 116 E C 0.577 177.332 176.600 0.259 0.000 0.989 116 E CA -0.061 56.329 56.400 -0.017 0.000 0.991 116 E CB 1.317 30.948 29.700 -0.115 0.000 1.040 116 E HN 0.649 nan 8.360 nan 0.000 0.481 117 G N 0.333 109.420 108.800 0.478 0.000 2.548 117 G HA2 0.594 4.552 3.960 -0.003 0.000 0.301 117 G HA3 0.594 4.552 3.960 -0.003 0.000 0.301 117 G C -1.859 173.232 174.900 0.319 0.000 1.349 117 G CA -0.693 44.628 45.100 0.368 0.000 0.792 117 G HN 0.068 nan 8.290 nan 0.000 0.481 118 I N -0.355 120.336 120.570 0.201 0.000 2.656 118 I HA 0.622 4.789 4.170 -0.003 0.000 0.292 118 I C -1.680 174.561 176.117 0.206 0.000 1.144 118 I CA -1.148 60.231 61.300 0.131 0.000 1.038 118 I CB 2.097 40.243 38.000 0.244 0.000 1.244 118 I HN 0.485 nan 8.210 nan 0.000 0.420 119 L N 7.922 129.198 121.223 0.088 0.000 2.283 119 L HA 0.621 4.959 4.340 -0.003 0.000 0.281 119 L C 0.107 176.979 176.870 0.002 0.000 1.033 119 L CA -0.033 54.830 54.840 0.039 0.000 0.848 119 L CB 0.887 42.825 42.059 -0.201 0.000 1.226 119 L HN 0.640 nan 8.230 nan 0.000 0.429 120 G N 5.293 114.158 108.800 0.108 0.000 2.372 120 G HA2 0.332 4.289 3.960 -0.003 0.000 0.286 120 G HA3 0.332 4.289 3.960 -0.003 0.000 0.286 120 G C 0.508 175.430 174.900 0.037 0.000 1.153 120 G CA -0.359 44.797 45.100 0.093 0.000 0.985 120 G HN 0.751 nan 8.290 nan 0.000 0.429 121 L N 1.984 123.181 121.223 -0.043 0.000 2.607 121 L HA 0.241 4.579 4.340 -0.003 0.000 0.228 121 L C 1.955 178.822 176.870 -0.004 0.000 1.123 121 L CA -0.110 54.661 54.840 -0.114 0.000 0.890 121 L CB -0.098 41.696 42.059 -0.442 0.000 1.103 121 L HN 0.580 nan 8.230 nan 0.000 0.468 122 A N -0.823 121.992 122.820 -0.008 0.000 2.260 122 A HA 0.368 4.686 4.320 -0.003 0.000 0.278 122 A C -0.577 176.802 177.584 -0.342 0.000 1.269 122 A CA -0.155 51.718 52.037 -0.272 0.000 0.824 122 A CB -0.007 18.914 19.000 -0.132 0.000 1.238 122 A HN 0.094 nan 8.150 nan 0.000 0.507 123 Y N -1.682 118.527 120.300 -0.151 0.000 2.298 123 Y HA 0.410 4.958 4.550 -0.003 0.000 0.329 123 Y C 1.682 177.576 175.900 -0.010 0.000 1.293 123 Y CA 0.220 58.291 58.100 -0.049 0.000 1.388 123 Y CB 0.715 39.146 38.460 -0.050 0.000 1.309 123 Y HN 0.659 nan 8.280 nan 0.000 0.544 124 A N 0.492 123.434 122.820 0.203 0.000 1.978 124 A HA -0.240 4.078 4.320 -0.003 0.000 0.220 124 A C 1.997 179.638 177.584 0.094 0.000 1.170 124 A CA 1.959 54.071 52.037 0.124 0.000 0.636 124 A CB -0.763 18.305 19.000 0.113 0.000 0.810 124 A HN 0.967 nan 8.150 nan 0.000 0.448 125 E N -0.089 120.176 120.200 0.109 0.000 2.130 125 E HA -0.202 4.146 4.350 -0.003 0.000 0.196 125 E C 1.511 178.147 176.600 0.061 0.000 0.998 125 E CA 1.592 58.043 56.400 0.085 0.000 0.806 125 E CB -0.234 29.536 29.700 0.116 0.000 0.738 125 E HN 0.865 nan 8.360 nan 0.000 0.459 126 I N -2.663 117.913 120.570 0.010 0.000 3.904 126 I HA 0.374 4.542 4.170 -0.003 0.000 0.333 126 I C 0.469 176.569 176.117 -0.029 0.000 1.361 126 I CA -0.592 60.665 61.300 -0.071 0.000 1.116 126 I CB 0.370 38.162 38.000 -0.346 0.000 1.028 126 I HN -0.133 nan 8.210 nan 0.000 0.398 127 A N 2.043 124.873 122.820 0.018 0.000 2.407 127 A HA 0.577 4.895 4.320 -0.003 0.000 0.248 127 A C 0.131 177.727 177.584 0.020 0.000 1.082 127 A CA -0.311 51.751 52.037 0.040 0.000 0.785 127 A CB 0.420 19.462 19.000 0.070 0.000 1.020 127 A HN 0.365 nan 8.150 nan 0.000 0.489 128 R N 1.618 122.124 120.500 0.010 0.000 2.532 128 R HA 0.360 4.698 4.340 -0.003 0.000 0.295 128 R C -2.322 173.989 176.300 0.019 0.000 0.968 128 R CA -2.078 54.007 56.100 -0.025 0.000 0.916 128 R CB 0.834 31.058 30.300 -0.126 0.000 1.124 128 R HN 0.406 nan 8.270 nan 0.000 0.463 129 P HA -0.090 nan 4.420 nan 0.000 0.221 129 P C -0.579 176.728 177.300 0.010 0.000 1.150 129 P CA 1.211 64.315 63.100 0.006 0.000 0.800 129 P CB 0.369 32.081 31.700 0.020 0.000 0.787 130 D N -3.566 116.847 120.400 0.023 0.000 2.692 130 D HA 0.052 4.690 4.640 -0.003 0.000 0.303 130 D C -0.381 175.940 176.300 0.035 0.000 1.278 130 D CA -0.678 53.336 54.000 0.024 0.000 0.852 130 D CB -0.465 40.348 40.800 0.022 0.000 1.375 130 D HN -0.241 nan 8.370 nan 0.000 0.453 131 D N -1.040 119.381 120.400 0.035 0.000 2.392 131 D HA -0.076 4.562 4.640 -0.003 0.000 0.228 131 D C 1.214 177.542 176.300 0.046 0.000 1.003 131 D CA 0.934 54.961 54.000 0.044 0.000 0.917 131 D CB -0.373 40.451 40.800 0.040 0.000 0.890 131 D HN 0.282 nan 8.370 nan 0.000 0.532 132 S N -0.694 115.031 115.700 0.041 0.000 2.528 132 S HA 0.013 4.481 4.470 -0.003 0.000 0.219 132 S C 0.792 175.422 174.600 0.050 0.000 0.985 132 S CA -0.600 57.624 58.200 0.040 0.000 0.914 132 S CB -0.408 62.812 63.200 0.032 0.000 0.776 132 S HN 0.220 nan 8.310 nan 0.000 0.526 133 L N 3.443 124.702 121.223 0.060 0.000 2.385 133 L HA 0.366 4.704 4.340 -0.003 0.000 0.285 133 L C 0.197 177.120 176.870 0.087 0.000 1.125 133 L CA -0.197 54.689 54.840 0.077 0.000 0.890 133 L CB 0.037 42.149 42.059 0.089 0.000 1.251 133 L HN 0.290 nan 8.230 nan 0.000 0.445 134 E N 6.545 126.793 120.200 0.080 0.000 2.493 134 E HA 0.075 4.423 4.350 -0.003 0.000 0.255 134 E C -2.149 174.513 176.600 0.104 0.000 0.999 134 E CA -1.356 55.090 56.400 0.078 0.000 0.934 134 E CB 0.560 30.291 29.700 0.051 0.000 0.940 134 E HN 0.438 nan 8.360 nan 0.000 0.473 135 P HA -0.035 nan 4.420 nan 0.000 0.272 135 P C -0.042 177.342 177.300 0.139 0.000 1.230 135 P CA -0.196 62.994 63.100 0.150 0.000 0.788 135 P CB 0.379 32.157 31.700 0.130 0.000 0.949 136 F N 1.680 121.655 119.950 0.043 0.000 2.091 136 F HA -0.241 4.284 4.527 -0.004 0.000 0.299 136 F C 1.948 177.721 175.800 -0.046 0.000 1.103 136 F CA 1.608 59.580 58.000 -0.047 0.000 1.228 136 F CB -0.723 38.153 39.000 -0.206 0.000 0.984 136 F HN 0.206 nan 8.300 nan 0.000 0.477 137 F N 1.166 121.041 119.950 -0.125 0.000 2.216 137 F HA -0.172 4.353 4.527 -0.004 0.000 0.300 137 F C 2.077 177.771 175.800 -0.177 0.000 1.085 137 F CA 1.825 59.708 58.000 -0.196 0.000 1.326 137 F CB -0.545 38.425 39.000 -0.051 0.000 1.027 137 F HN -0.023 nan 8.300 nan 0.000 0.497 138 D N -0.772 119.649 120.400 0.034 0.000 2.117 138 D HA -0.147 4.491 4.640 -0.003 0.000 0.197 138 D C 2.464 178.691 176.300 -0.122 0.000 0.987 138 D CA 1.551 55.561 54.000 0.017 0.000 0.829 138 D CB -0.533 40.307 40.800 0.067 0.000 0.961 138 D HN 0.139 nan 8.370 nan 0.000 0.460 139 S N 0.357 115.933 115.700 -0.208 0.000 2.368 139 S HA -0.125 4.343 4.470 -0.003 0.000 0.225 139 S C 1.841 176.219 174.600 -0.372 0.000 1.030 139 S CA 0.411 58.459 58.200 -0.253 0.000 0.999 139 S CB -0.300 62.744 63.200 -0.260 0.000 0.844 139 S HN 0.186 nan 8.310 nan 0.000 0.459 140 L N 1.933 122.780 121.223 -0.627 0.000 2.012 140 L HA -0.059 4.279 4.340 -0.003 0.000 0.210 140 L C 2.162 178.776 176.870 -0.426 0.000 1.073 140 L CA 1.690 56.139 54.840 -0.652 0.000 0.748 140 L CB -0.673 40.788 42.059 -0.996 0.000 0.891 140 L HN 0.137 nan 8.230 nan 0.000 0.431 141 V N -0.389 119.297 119.914 -0.381 0.000 2.427 141 V HA -0.250 3.868 4.120 -0.003 0.000 0.248 141 V C 2.504 178.539 176.094 -0.098 0.000 1.051 141 V CA 2.017 64.205 62.300 -0.187 0.000 1.048 141 V CB -0.702 31.082 31.823 -0.064 0.000 0.666 141 V HN 0.469 nan 8.190 nan 0.000 0.456 142 K N -0.342 119.996 120.400 -0.102 0.000 2.167 142 K HA -0.094 4.224 4.320 -0.003 0.000 0.203 142 K C 2.103 178.659 176.600 -0.074 0.000 1.052 142 K CA 1.046 57.298 56.287 -0.059 0.000 0.956 142 K CB -0.090 32.382 32.500 -0.048 0.000 0.735 142 K HN 0.497 nan 8.250 nan 0.000 0.451 143 Q N 0.170 119.896 119.800 -0.123 0.000 2.402 143 Q HA 0.004 4.342 4.340 -0.003 0.000 0.206 143 Q C 0.633 176.536 176.000 -0.160 0.000 0.919 143 Q CA 0.696 56.422 55.803 -0.127 0.000 0.923 143 Q CB 0.836 29.491 28.738 -0.138 0.000 1.048 143 Q HN 0.314 nan 8.270 nan 0.000 0.515 144 T N -4.189 110.263 114.554 -0.170 0.000 2.742 144 T HA 0.272 4.620 4.350 -0.003 0.000 0.282 144 T C 0.014 174.654 174.700 -0.101 0.000 1.025 144 T CA -0.759 61.217 62.100 -0.207 0.000 1.020 144 T CB 0.967 69.730 68.868 -0.175 0.000 1.317 144 T HN 0.112 nan 8.240 nan 0.000 0.538 145 H N -1.000 118.038 119.070 -0.053 0.000 2.517 145 H HA 0.416 4.970 4.556 -0.004 0.000 0.282 145 H C 0.156 175.466 175.328 -0.029 0.000 1.023 145 H CA -0.584 55.444 56.048 -0.033 0.000 1.169 145 H CB 0.376 30.127 29.762 -0.019 0.000 1.454 145 H HN 0.202 nan 8.280 nan 0.000 0.556 146 V N 3.562 123.501 119.914 0.042 0.000 2.493 146 V HA -0.009 4.108 4.120 -0.003 0.000 0.292 146 V C -1.800 174.317 176.094 0.039 0.000 1.016 146 V CA -1.296 61.013 62.300 0.015 0.000 1.097 146 V CB 0.411 32.191 31.823 -0.070 0.000 0.947 146 V HN 0.179 nan 8.190 nan 0.000 0.479 147 P HA -0.010 nan 4.420 nan 0.000 0.265 147 P C 0.015 177.425 177.300 0.184 0.000 1.187 147 P CA -0.022 63.143 63.100 0.108 0.000 0.766 147 P CB 0.249 32.009 31.700 0.101 0.000 0.820 148 N N 3.524 122.347 118.700 0.204 0.000 2.971 148 N HA 0.177 4.915 4.740 -0.003 0.000 0.294 148 N C -0.912 174.810 175.510 0.355 0.000 1.210 148 N CA 0.329 53.590 53.050 0.352 0.000 1.157 148 N CB -1.128 37.516 38.487 0.262 0.000 1.450 148 N HN 0.342 nan 8.380 nan 0.000 0.527 149 L N 1.771 123.251 121.223 0.427 0.000 2.672 149 L HA 0.570 4.908 4.340 -0.003 0.000 0.256 149 L C -1.899 175.158 176.870 0.310 0.000 0.946 149 L CA -0.921 54.047 54.840 0.213 0.000 0.889 149 L CB 1.011 43.131 42.059 0.101 0.000 1.441 149 L HN 0.159 nan 8.230 nan 0.000 0.418 150 F N 1.360 121.300 119.950 -0.016 0.000 2.631 150 F HA 0.903 5.428 4.527 -0.004 0.000 0.308 150 F C -1.123 174.655 175.800 -0.037 0.000 1.097 150 F CA -0.429 57.561 58.000 -0.017 0.000 0.952 150 F CB 1.770 40.690 39.000 -0.134 0.000 1.307 150 F HN 0.479 nan 8.300 nan 0.000 0.450 151 S N 2.316 118.072 115.700 0.094 0.000 2.548 151 S HA 0.865 5.333 4.470 -0.003 0.000 0.286 151 S C -1.557 173.103 174.600 0.099 0.000 1.098 151 S CA -0.837 57.297 58.200 -0.110 0.000 0.930 151 S CB 1.883 64.863 63.200 -0.367 0.000 1.070 151 S HN 0.869 nan 8.310 nan 0.000 0.480 152 L N 1.860 123.101 121.223 0.030 0.000 2.362 152 L HA 0.592 4.930 4.340 -0.003 0.000 0.275 152 L C -0.401 176.557 176.870 0.146 0.000 0.998 152 L CA -0.434 54.475 54.840 0.116 0.000 0.820 152 L CB 2.069 44.195 42.059 0.111 0.000 1.270 152 L HN 0.777 nan 8.230 nan 0.000 0.415 153 Q N 4.697 124.599 119.800 0.171 0.000 2.401 153 Q HA 0.472 4.810 4.340 -0.003 0.000 0.260 153 Q C -1.717 174.258 176.000 -0.041 0.000 1.034 153 Q CA -0.521 55.374 55.803 0.154 0.000 0.737 153 Q CB 1.320 30.157 28.738 0.164 0.000 1.227 153 Q HN 0.626 nan 8.270 nan 0.000 0.488 154 L N 3.514 124.636 121.223 -0.167 0.000 2.257 154 L HA 0.479 4.817 4.340 -0.003 0.000 0.290 154 L C -0.615 176.148 176.870 -0.178 0.000 1.044 154 L CA -0.830 53.720 54.840 -0.484 0.000 0.810 154 L CB 1.162 42.682 42.059 -0.899 0.000 1.193 154 L HN 0.642 nan 8.230 nan 0.000 0.425 155 c N 3.493 122.101 118.600 0.013 0.000 2.223 155 c HA 0.584 5.152 4.570 -0.003 0.000 0.324 155 c C 1.191 175.413 174.090 0.220 0.000 1.196 155 c CA -0.803 55.589 56.329 0.105 0.000 1.628 155 c CB -0.072 42.483 42.510 0.075 0.000 2.229 155 c HN 0.964 nan 8.230 nan 0.000 0.486 156 G N 1.895 110.800 108.800 0.175 0.000 2.525 156 G HA2 0.646 4.604 3.960 -0.003 0.000 0.287 156 G HA3 0.646 4.604 3.960 -0.003 0.000 0.287 156 G C 0.033 174.977 174.900 0.073 0.000 1.350 156 G CA -0.032 45.169 45.100 0.169 0.000 1.039 156 G HN 0.992 nan 8.290 nan 0.000 0.513 171 G N 1.805 110.646 108.800 0.068 0.000 2.911 171 G HA2 1.043 5.001 3.960 -0.003 0.000 0.299 171 G HA3 1.043 5.001 3.960 -0.003 0.000 0.299 171 G C -0.213 174.783 174.900 0.160 0.000 1.283 171 G CA 0.049 45.189 45.100 0.067 0.000 0.805 171 G HN 1.745 nan 8.290 nan 0.000 0.548 172 G N -1.864 106.977 108.800 0.069 0.000 2.327 172 G HA2 0.544 4.502 3.960 -0.003 0.000 0.291 172 G HA3 0.544 4.502 3.960 -0.003 0.000 0.291 172 G C -1.405 173.507 174.900 0.020 0.000 1.290 172 G CA 0.286 45.408 45.100 0.036 0.000 0.857 172 G HN 1.318 nan 8.290 nan 0.000 0.520 173 S N -0.392 115.325 115.700 0.028 0.000 2.547 173 S HA 0.692 5.160 4.470 -0.003 0.000 0.281 173 S C -0.503 174.153 174.600 0.093 0.000 1.118 173 S CA -0.501 57.731 58.200 0.054 0.000 0.947 173 S CB 1.691 64.924 63.200 0.055 0.000 1.053 173 S HN 0.891 nan 8.310 nan 0.000 0.482 174 M N 4.704 124.360 119.600 0.093 0.000 2.018 174 M HA 0.485 4.963 4.480 -0.003 0.000 0.311 174 M C -1.768 174.622 176.300 0.149 0.000 0.928 174 M CA -0.660 54.711 55.300 0.118 0.000 0.911 174 M CB 0.188 32.821 32.600 0.055 0.000 1.447 174 M HN 0.431 nan 8.290 nan 0.000 0.407 175 I N 6.440 127.130 120.570 0.200 0.000 2.312 175 I HA 0.309 4.477 4.170 -0.003 0.000 0.291 175 I C -0.196 176.060 176.117 0.230 0.000 1.031 175 I CA -0.353 61.062 61.300 0.192 0.000 1.293 175 I CB 0.508 38.633 38.000 0.208 0.000 1.403 175 I HN 0.738 nan 8.210 nan 0.000 0.484 176 I N 5.177 125.876 120.570 0.215 0.000 2.339 176 I HA 0.457 4.625 4.170 -0.003 0.000 0.290 176 I C 1.038 177.289 176.117 0.224 0.000 0.994 176 I CA -0.091 61.379 61.300 0.283 0.000 1.191 176 I CB 1.509 39.654 38.000 0.242 0.000 1.343 176 I HN 0.853 nan 8.210 nan 0.000 0.458 177 G N 3.965 112.928 108.800 0.272 0.000 2.194 177 G HA2 -0.089 3.869 3.960 -0.003 0.000 0.236 177 G HA3 -0.089 3.869 3.960 -0.003 0.000 0.236 177 G C 0.223 175.208 174.900 0.142 0.000 0.987 177 G CA -0.226 44.986 45.100 0.187 0.000 0.635 177 G HN 1.151 nan 8.290 nan 0.000 0.520 178 G N -1.140 107.744 108.800 0.140 0.000 2.494 178 G HA2 0.622 4.580 3.960 -0.003 0.000 0.308 178 G HA3 0.622 4.580 3.960 -0.003 0.000 0.308 178 G C -1.656 173.300 174.900 0.094 0.000 1.263 178 G CA -0.266 44.892 45.100 0.097 0.000 0.840 178 G HN 0.806 nan 8.290 nan 0.000 0.479 179 I N 0.826 121.438 120.570 0.070 0.000 2.545 179 I HA 0.366 4.534 4.170 -0.003 0.000 0.292 179 I C -1.403 174.723 176.117 0.015 0.000 1.040 179 I CA -0.685 60.682 61.300 0.113 0.000 1.068 179 I CB 2.450 40.490 38.000 0.067 0.000 1.251 179 I HN 0.393 nan 8.210 nan 0.000 0.424 180 D N 4.808 125.260 120.400 0.087 0.000 2.344 180 D HA 0.211 4.849 4.640 -0.003 0.000 0.239 180 D C 0.640 176.866 176.300 -0.123 0.000 1.064 180 D CA -0.359 53.601 54.000 -0.067 0.000 0.829 180 D CB 1.117 41.902 40.800 -0.026 0.000 1.129 180 D HN 0.558 nan 8.370 nan 0.000 0.506 181 H N 1.706 120.788 119.070 0.020 0.000 2.521 181 H HA -0.085 4.468 4.556 -0.004 0.000 0.286 181 H C 1.896 177.027 175.328 -0.327 0.000 1.034 181 H CA 0.972 56.905 56.048 -0.192 0.000 1.278 181 H CB 0.250 29.909 29.762 -0.171 0.000 1.386 181 H HN 0.397 nan 8.280 nan 0.000 0.567 182 S N 0.450 116.084 115.700 -0.109 0.000 2.522 182 S HA 0.012 4.480 4.470 -0.003 0.000 0.227 182 S C 1.874 176.372 174.600 -0.170 0.000 0.986 182 S CA 0.112 58.236 58.200 -0.126 0.000 0.929 182 S CB -0.433 62.722 63.200 -0.075 0.000 0.769 182 S HN 0.291 nan 8.310 nan 0.000 0.529 183 L N 0.334 121.401 121.223 -0.260 0.000 2.558 183 L HA 0.300 4.638 4.340 -0.003 0.000 0.225 183 L C 0.446 177.190 176.870 -0.210 0.000 1.128 183 L CA -0.079 54.551 54.840 -0.350 0.000 0.868 183 L CB -0.490 41.101 42.059 -0.780 0.000 1.006 183 L HN 0.608 nan 8.230 nan 0.000 0.454 184 Y N -2.352 117.802 120.300 -0.244 0.000 2.638 184 Y HA 0.635 5.183 4.550 -0.003 0.000 0.335 184 Y C -0.498 175.407 175.900 0.008 0.000 1.155 184 Y CA -1.564 56.499 58.100 -0.062 0.000 1.046 184 Y CB 0.884 39.378 38.460 0.056 0.000 1.303 184 Y HN -0.095 nan 8.280 nan 0.000 0.460 185 T N -0.840 113.790 114.554 0.126 0.000 2.916 185 T HA 0.813 5.161 4.350 -0.003 0.000 0.292 185 T C 0.374 175.186 174.700 0.187 0.000 1.064 185 T CA -0.319 61.798 62.100 0.029 0.000 1.011 185 T CB 1.101 69.986 68.868 0.028 0.000 1.152 185 T HN 2.377 nan 8.240 nan 0.000 0.510 186 G N 1.316 110.184 108.800 0.113 0.000 2.698 186 G HA2 -0.031 3.927 3.960 -0.003 0.000 0.233 186 G HA3 -0.031 3.927 3.960 -0.003 0.000 0.233 186 G C -0.237 174.806 174.900 0.238 0.000 1.352 186 G CA -0.304 44.892 45.100 0.162 0.000 0.879 186 G HN 1.280 nan 8.290 nan 0.000 0.567 187 S N -0.774 115.043 115.700 0.195 0.000 2.654 187 S HA 0.687 5.154 4.470 -0.003 0.000 0.283 187 S C 0.395 174.987 174.600 -0.013 0.000 1.180 187 S CA -0.596 57.648 58.200 0.073 0.000 1.021 187 S CB 1.553 64.668 63.200 -0.140 0.000 1.018 187 S HN 0.656 nan 8.310 nan 0.000 0.532 188 L N 1.560 122.656 121.223 -0.211 0.000 2.312 188 L HA 0.408 4.746 4.340 -0.003 0.000 0.281 188 L C -1.192 175.282 176.870 -0.660 0.000 1.070 188 L CA -0.247 54.333 54.840 -0.433 0.000 0.805 188 L CB 0.643 42.373 42.059 -0.549 0.000 1.174 188 L HN 0.652 nan 8.230 nan 0.000 0.434 189 W N 2.571 123.452 121.300 -0.699 0.000 2.587 189 W HA 0.460 5.118 4.660 -0.004 0.000 0.324 189 W C -0.807 175.116 176.519 -0.993 0.000 1.040 189 W CA -0.272 56.512 57.345 -0.934 0.000 1.222 189 W CB 1.128 29.659 29.460 -1.549 0.000 1.381 189 W HN 0.197 nan 8.180 nan 0.000 0.483 190 Y N 1.468 121.606 120.300 -0.270 0.000 2.387 190 Y HA 0.573 5.121 4.550 -0.004 0.000 0.336 190 Y C 0.556 176.656 175.900 0.333 0.000 1.067 190 Y CA -0.807 57.300 58.100 0.011 0.000 1.114 190 Y CB 2.171 40.606 38.460 -0.042 0.000 1.208 190 Y HN 0.154 nan 8.280 nan 0.000 0.458 191 T N 4.385 119.266 114.554 0.545 0.000 2.863 191 T HA 0.506 4.854 4.350 -0.003 0.000 0.285 191 T C -2.893 171.981 174.700 0.289 0.000 1.009 191 T CA -2.622 59.748 62.100 0.449 0.000 0.989 191 T CB 1.101 70.188 68.868 0.365 0.000 1.004 191 T HN 0.240 nan 8.240 nan 0.000 0.455 192 P HA 0.271 nan 4.420 nan 0.000 0.268 192 P C -0.521 176.884 177.300 0.175 0.000 1.205 192 P CA -0.190 63.011 63.100 0.167 0.000 0.771 192 P CB 0.306 32.086 31.700 0.132 0.000 0.858 193 I N 3.696 124.370 120.570 0.175 0.000 2.347 193 I HA 0.140 4.308 4.170 -0.003 0.000 0.294 193 I C 1.961 178.178 176.117 0.166 0.000 1.090 193 I CA -0.057 61.372 61.300 0.215 0.000 1.314 193 I CB 0.435 38.592 38.000 0.261 0.000 1.423 193 I HN 0.449 nan 8.210 nan 0.000 0.503 194 R N 5.489 126.099 120.500 0.183 0.000 2.091 194 R HA -0.020 4.318 4.340 -0.003 0.000 0.238 194 R C 0.829 177.198 176.300 0.115 0.000 1.136 194 R CA 1.393 57.583 56.100 0.150 0.000 0.959 194 R CB 0.296 30.705 30.300 0.181 0.000 0.856 194 R HN 0.560 nan 8.270 nan 0.000 0.437 195 R N 0.074 120.676 120.500 0.170 0.000 2.604 195 R HA 0.103 4.441 4.340 -0.003 0.000 0.270 195 R C -1.589 174.784 176.300 0.123 0.000 1.052 195 R CA -0.450 55.694 56.100 0.072 0.000 0.902 195 R CB 1.685 31.956 30.300 -0.049 0.000 1.233 195 R HN 0.087 nan 8.270 nan 0.000 0.455 196 E N 4.562 124.662 120.200 -0.167 0.000 1.856 196 E HA 0.098 4.446 4.350 -0.003 0.000 0.263 196 E C -0.097 176.383 176.600 -0.200 0.000 1.137 196 E CA -0.051 55.971 56.400 -0.630 0.000 1.007 196 E CB 0.279 29.293 29.700 -1.143 0.000 1.117 196 E HN 0.466 nan 8.360 nan 0.000 0.438 197 W N 1.636 122.849 121.300 -0.146 0.000 4.502 197 W HA 0.197 4.856 4.660 -0.001 0.000 0.167 197 W C -0.412 176.088 176.519 -0.031 0.000 3.449 197 W CA -0.251 57.052 57.345 -0.070 0.000 1.214 197 W CB -0.459 28.930 29.460 -0.117 0.000 2.088 197 W HN 0.042 nan 8.180 nan 0.000 0.386 198 Y N 0.562 120.633 120.300 -0.381 0.000 2.340 198 Y HA 0.352 4.899 4.550 -0.004 0.000 0.327 198 Y C -0.196 175.629 175.900 -0.126 0.000 1.321 198 Y CA -0.567 57.322 58.100 -0.351 0.000 1.433 198 Y CB 0.070 38.167 38.460 -0.604 0.000 1.373 198 Y HN -0.147 nan 8.280 nan 0.000 0.538 199 Y N 1.033 121.527 120.300 0.323 0.000 2.636 199 Y HA 0.119 4.667 4.550 -0.003 0.000 0.341 199 Y C 0.393 176.444 175.900 0.251 0.000 1.169 199 Y CA -0.283 58.030 58.100 0.355 0.000 1.498 199 Y CB -0.154 38.540 38.460 0.389 0.000 1.362 199 Y HN 0.418 nan 8.280 nan 0.000 0.494 200 E N 3.076 123.481 120.200 0.341 0.000 2.283 200 E HA 0.488 4.836 4.350 -0.003 0.000 0.278 200 E C -0.807 175.952 176.600 0.265 0.000 1.027 200 E CA -0.581 55.993 56.400 0.290 0.000 0.843 200 E CB 0.909 30.869 29.700 0.432 0.000 1.062 200 E HN 0.435 nan 8.360 nan 0.000 0.401 201 V N 1.432 121.468 119.914 0.203 0.000 3.156 201 V HA 0.646 4.764 4.120 -0.003 0.000 0.311 201 V C -0.530 175.640 176.094 0.127 0.000 1.208 201 V CA -1.000 61.398 62.300 0.163 0.000 1.063 201 V CB 1.672 33.579 31.823 0.141 0.000 1.098 201 V HN 0.633 nan 8.190 nan 0.000 0.452 202 I N 1.535 122.160 120.570 0.091 0.000 2.439 202 I HA 0.481 4.649 4.170 -0.003 0.000 0.285 202 I C -0.834 175.297 176.117 0.023 0.000 1.021 202 I CA -0.393 60.954 61.300 0.079 0.000 1.091 202 I CB 1.858 39.913 38.000 0.091 0.000 1.242 202 I HN 0.504 nan 8.210 nan 0.000 0.439 203 I N 6.827 127.419 120.570 0.037 0.000 2.325 203 I HA 0.113 4.281 4.170 -0.003 0.000 0.291 203 I C 1.156 177.328 176.117 0.092 0.000 1.019 203 I CA -0.262 61.032 61.300 -0.010 0.000 1.302 203 I CB 1.531 39.507 38.000 -0.040 0.000 1.401 203 I HN 0.485 nan 8.210 nan 0.000 0.485 204 V N 2.814 122.753 119.914 0.042 0.000 3.661 204 V HA 0.398 4.516 4.120 -0.003 0.000 0.271 204 V C 0.584 176.732 176.094 0.091 0.000 1.315 204 V CA 0.097 62.447 62.300 0.084 0.000 1.072 204 V CB -0.193 31.645 31.823 0.026 0.000 0.830 204 V HN 0.873 nan 8.190 nan 0.000 0.443 205 R N -0.609 119.895 120.500 0.006 0.000 2.664 205 R HA 0.658 4.996 4.340 -0.003 0.000 0.260 205 R C -2.500 173.651 176.300 -0.247 0.000 1.062 205 R CA -0.364 55.673 56.100 -0.106 0.000 0.902 205 R CB 2.557 32.564 30.300 -0.488 0.000 1.258 205 R HN 0.047 nan 8.270 nan 0.000 0.465 206 V N 2.551 122.283 119.914 -0.303 0.000 2.686 206 V HA 0.492 4.610 4.120 -0.003 0.000 0.306 206 V C -0.881 175.134 176.094 -0.130 0.000 1.065 206 V CA -0.719 61.399 62.300 -0.303 0.000 0.894 206 V CB 2.085 33.551 31.823 -0.596 0.000 1.004 206 V HN 0.780 nan 8.190 nan 0.000 0.424 207 E N 4.256 124.422 120.200 -0.057 0.000 2.317 207 E HA 0.616 4.964 4.350 -0.003 0.000 0.270 207 E C -1.556 175.032 176.600 -0.021 0.000 0.885 207 E CA -0.880 55.505 56.400 -0.026 0.000 0.760 207 E CB 2.835 32.551 29.700 0.027 0.000 1.227 207 E HN 0.362 nan 8.360 nan 0.000 0.434 208 I N 2.937 123.499 120.570 -0.013 0.000 2.411 208 I HA 0.203 4.371 4.170 -0.003 0.000 0.284 208 I C -0.186 175.947 176.117 0.026 0.000 1.012 208 I CA -0.703 60.599 61.300 0.004 0.000 1.119 208 I CB 0.676 38.666 38.000 -0.016 0.000 1.261 208 I HN 0.604 nan 8.210 nan 0.000 0.448 209 N N 5.037 123.768 118.700 0.053 0.000 2.727 209 N HA -0.206 4.532 4.740 -0.003 0.000 0.249 209 N C 1.173 176.706 175.510 0.038 0.000 1.048 209 N CA 1.405 54.490 53.050 0.058 0.000 0.714 209 N CB -0.765 37.759 38.487 0.062 0.000 0.959 209 N HN 1.117 nan 8.380 nan 0.000 0.544 210 G N -1.266 107.553 108.800 0.032 0.000 2.205 210 G HA2 -0.383 3.575 3.960 -0.003 0.000 0.261 210 G HA3 -0.383 3.575 3.960 -0.003 0.000 0.261 210 G C -0.059 174.844 174.900 0.005 0.000 0.980 210 G CA 0.591 45.706 45.100 0.024 0.000 0.632 210 G HN 0.683 nan 8.290 nan 0.000 0.533 211 Q N 1.048 120.848 119.800 -0.001 0.000 2.322 211 Q HA 0.434 4.772 4.340 -0.003 0.000 0.256 211 Q C -0.460 175.523 176.000 -0.029 0.000 0.960 211 Q CA -0.634 55.160 55.803 -0.015 0.000 0.934 211 Q CB 0.574 29.305 28.738 -0.012 0.000 1.200 211 Q HN 0.258 nan 8.270 nan 0.000 0.435 212 D N 3.545 123.918 120.400 -0.045 0.000 2.450 212 D HA -0.092 4.546 4.640 -0.003 0.000 0.247 212 D C 0.642 176.927 176.300 -0.025 0.000 1.162 212 D CA 0.011 53.977 54.000 -0.057 0.000 0.879 212 D CB 0.894 41.647 40.800 -0.079 0.000 1.163 212 D HN 0.586 nan 8.370 nan 0.000 0.472 213 L N 4.023 125.247 121.223 0.000 0.000 2.362 213 L HA 0.009 4.347 4.340 -0.003 0.000 0.219 213 L C 1.259 178.155 176.870 0.042 0.000 1.134 213 L CA 0.981 55.841 54.840 0.032 0.000 0.807 213 L CB -0.897 41.212 42.059 0.083 0.000 0.927 213 L HN 0.771 nan 8.230 nan 0.000 0.447 214 K N 0.183 120.605 120.400 0.036 0.000 3.451 214 K HA -0.233 4.085 4.320 -0.003 0.000 0.273 214 K C -0.575 176.011 176.600 -0.024 0.000 0.944 214 K CA 0.527 56.813 56.287 -0.001 0.000 0.734 214 K CB -0.909 31.576 32.500 -0.024 0.000 1.437 214 K HN 0.341 nan 8.250 nan 0.000 0.454 215 M N 0.707 120.284 119.600 -0.039 0.000 2.598 215 M HA 0.201 4.679 4.480 -0.003 0.000 0.317 215 M C -0.003 176.104 176.300 -0.322 0.000 1.179 215 M CA -0.972 54.219 55.300 -0.182 0.000 0.936 215 M CB 1.334 33.794 32.600 -0.234 0.000 1.713 215 M HN 0.107 nan 8.290 nan 0.000 0.460 216 D N 1.393 121.624 120.400 -0.283 0.000 2.487 216 D HA -0.012 4.626 4.640 -0.003 0.000 0.243 216 D C 1.153 177.192 176.300 -0.436 0.000 1.154 216 D CA -0.057 53.790 54.000 -0.255 0.000 0.876 216 D CB 1.087 41.781 40.800 -0.176 0.000 1.161 216 D HN 0.890 nan 8.370 nan 0.000 0.478 217 c N 3.995 122.398 118.600 -0.328 0.000 2.409 217 c HA -0.067 4.501 4.570 -0.003 0.000 0.288 217 c C 2.060 176.036 174.090 -0.190 0.000 1.395 217 c CA 0.095 56.239 56.329 -0.308 0.000 1.792 217 c CB -0.685 41.821 42.510 -0.007 0.000 1.847 217 c HN 0.615 nan 8.230 nan 0.000 0.534 218 K N 0.825 121.145 120.400 -0.133 0.000 2.147 218 K HA -0.108 4.210 4.320 -0.003 0.000 0.205 218 K C 2.135 178.729 176.600 -0.010 0.000 1.049 218 K CA 1.543 57.820 56.287 -0.016 0.000 0.936 218 K CB -0.192 32.307 32.500 -0.002 0.000 0.722 218 K HN 0.554 nan 8.250 nan 0.000 0.446 219 E N 0.321 120.421 120.200 -0.167 0.000 2.153 219 E HA -0.168 4.180 4.350 -0.003 0.000 0.194 219 E C 1.853 178.485 176.600 0.053 0.000 0.988 219 E CA 1.270 57.605 56.400 -0.108 0.000 0.811 219 E CB -0.274 29.291 29.700 -0.225 0.000 0.746 219 E HN 0.547 nan 8.360 nan 0.000 0.466 220 Y N 0.766 121.101 120.300 0.058 0.000 2.352 220 Y HA -0.053 4.495 4.550 -0.003 0.000 0.292 220 Y C 1.424 177.360 175.900 0.060 0.000 1.136 220 Y CA 0.422 58.549 58.100 0.045 0.000 1.227 220 Y CB 0.191 38.659 38.460 0.013 0.000 0.991 220 Y HN 0.041 nan 8.280 nan 0.000 0.545 221 N N -1.068 117.770 118.700 0.230 0.000 2.291 221 N HA -0.039 4.699 4.740 -0.003 0.000 0.244 221 N C -0.738 174.878 175.510 0.175 0.000 1.216 221 N CA -0.183 52.975 53.050 0.179 0.000 0.879 221 N CB 0.075 38.671 38.487 0.182 0.000 1.167 221 N HN 0.164 nan 8.380 nan 0.000 0.515 222 Y N 3.625 123.937 120.300 0.019 0.000 2.770 222 Y HA -0.071 4.477 4.550 -0.004 0.000 0.342 222 Y C 1.214 176.990 175.900 -0.208 0.000 1.221 222 Y CA 0.495 58.543 58.100 -0.085 0.000 1.560 222 Y CB -0.233 38.179 38.460 -0.080 0.000 1.213 222 Y HN 0.270 nan 8.280 nan 0.000 0.525 223 D N 2.501 122.447 120.400 -0.758 0.000 3.598 223 D HA -0.218 4.420 4.640 -0.003 0.000 0.217 223 D C -0.814 175.415 176.300 -0.119 0.000 1.006 223 D CA 1.725 55.243 54.000 -0.804 0.000 2.236 223 D CB -1.118 39.244 40.800 -0.729 0.000 1.213 223 D HN 0.752 nan 8.370 nan 0.000 0.510 224 K N -0.535 119.832 120.400 -0.055 0.000 2.772 224 K HA 0.591 4.909 4.320 -0.003 0.000 0.292 224 K C -1.846 174.765 176.600 0.018 0.000 1.049 224 K CA -0.724 55.613 56.287 0.083 0.000 0.846 224 K CB 1.137 33.717 32.500 0.134 0.000 1.514 224 K HN 0.035 nan 8.250 nan 0.000 0.373 225 S N 1.085 116.818 115.700 0.056 0.000 2.647 225 S HA 0.618 5.086 4.470 -0.003 0.000 0.300 225 S C -0.556 174.062 174.600 0.029 0.000 1.129 225 S CA -0.831 57.386 58.200 0.030 0.000 1.029 225 S CB 0.441 63.679 63.200 0.064 0.000 1.007 225 S HN 0.561 nan 8.310 nan 0.000 0.484 226 I N -0.376 120.181 120.570 -0.022 0.000 3.002 226 I HA 0.823 4.991 4.170 -0.003 0.000 0.310 226 I C -1.232 174.933 176.117 0.080 0.000 1.087 226 I CA -1.274 60.036 61.300 0.018 0.000 1.017 226 I CB 1.845 39.757 38.000 -0.147 0.000 1.226 226 I HN 0.238 nan 8.210 nan 0.000 0.443 227 V N 2.521 122.548 119.914 0.189 0.000 2.347 227 V HA 0.406 4.524 4.120 -0.003 0.000 0.280 227 V C -1.014 175.214 176.094 0.224 0.000 1.021 227 V CA 0.025 62.455 62.300 0.216 0.000 0.847 227 V CB 0.982 32.965 31.823 0.266 0.000 0.990 227 V HN 0.759 nan 8.190 nan 0.000 0.444 228 D N 2.812 123.295 120.400 0.138 0.000 2.473 228 D HA 0.243 4.881 4.640 -0.003 0.000 0.253 228 D C 1.083 177.420 176.300 0.062 0.000 1.233 228 D CA -0.070 53.986 54.000 0.093 0.000 0.908 228 D CB 1.978 42.801 40.800 0.037 0.000 1.170 228 D HN 0.461 nan 8.370 nan 0.000 0.558 229 S N 1.486 117.211 115.700 0.042 0.000 2.469 229 S HA -0.024 4.444 4.470 -0.003 0.000 0.238 229 S C 1.781 176.382 174.600 0.001 0.000 0.998 229 S CA 0.717 58.924 58.200 0.012 0.000 0.957 229 S CB 0.007 63.181 63.200 -0.044 0.000 0.764 229 S HN 0.424 nan 8.310 nan 0.000 0.514 230 G N 0.202 108.983 108.800 -0.033 0.000 3.042 230 G HA2 0.284 4.242 3.960 -0.003 0.000 0.212 230 G HA3 0.284 4.242 3.960 -0.003 0.000 0.212 230 G C 0.117 174.992 174.900 -0.041 0.000 1.166 230 G CA -0.060 44.995 45.100 -0.076 0.000 0.767 230 G HN 0.465 nan 8.290 nan 0.000 0.546 231 T N 0.302 114.853 114.554 -0.004 0.000 2.794 231 T HA 0.368 4.716 4.350 -0.003 0.000 0.280 231 T C 1.418 176.139 174.700 0.035 0.000 0.987 231 T CA -0.346 61.758 62.100 0.007 0.000 0.993 231 T CB 1.906 70.771 68.868 -0.004 0.000 0.939 231 T HN -0.002 nan 8.240 nan 0.000 0.449 232 T N 3.351 117.927 114.554 0.038 0.000 2.701 232 T HA -0.032 4.316 4.350 -0.003 0.000 0.263 232 T C 1.097 175.822 174.700 0.041 0.000 1.040 232 T CA 0.978 63.110 62.100 0.053 0.000 1.147 232 T CB -0.104 68.792 68.868 0.046 0.000 0.865 232 T HN 0.434 nan 8.240 nan 0.000 0.426 233 N N 1.030 119.737 118.700 0.012 0.000 2.413 233 N HA 0.416 5.154 4.740 -0.003 0.000 0.266 233 N C -0.778 174.727 175.510 -0.009 0.000 1.238 233 N CA -0.779 52.264 53.050 -0.012 0.000 0.972 233 N CB 0.240 38.699 38.487 -0.046 0.000 1.210 233 N HN 0.104 nan 8.380 nan 0.000 0.547 234 L N 0.747 121.953 121.223 -0.029 0.000 2.259 234 L HA 0.374 4.711 4.340 -0.003 0.000 0.288 234 L C -0.420 176.430 176.870 -0.032 0.000 1.051 234 L CA -0.173 54.655 54.840 -0.020 0.000 0.824 234 L CB -0.097 41.944 42.059 -0.031 0.000 1.206 234 L HN 0.345 nan 8.230 nan 0.000 0.429 235 R N 5.779 126.262 120.500 -0.028 0.000 2.407 235 R HA 0.747 5.084 4.340 -0.003 0.000 0.303 235 R C -1.186 175.108 176.300 -0.009 0.000 0.981 235 R CA -0.726 55.350 56.100 -0.040 0.000 0.905 235 R CB 1.418 31.680 30.300 -0.062 0.000 1.099 235 R HN 0.609 nan 8.270 nan 0.000 0.459 236 L N 3.135 124.372 121.223 0.023 0.000 2.354 236 L HA 0.522 4.860 4.340 -0.003 0.000 0.264 236 L C -2.394 174.530 176.870 0.089 0.000 1.008 236 L CA -2.791 52.099 54.840 0.083 0.000 0.819 236 L CB 2.370 44.528 42.059 0.165 0.000 1.339 236 L HN 0.284 nan 8.230 nan 0.000 0.420 237 P HA 0.005 nan 4.420 nan 0.000 0.267 237 P C 0.054 177.451 177.300 0.162 0.000 1.200 237 P CA -0.232 62.939 63.100 0.118 0.000 0.772 237 P CB 0.729 32.533 31.700 0.174 0.000 0.855 238 K N 3.968 124.451 120.400 0.138 0.000 2.049 238 K HA -0.267 4.051 4.320 -0.003 0.000 0.219 238 K C 1.466 178.186 176.600 0.201 0.000 1.056 238 K CA 2.219 58.608 56.287 0.170 0.000 0.946 238 K CB -0.630 31.943 32.500 0.121 0.000 0.723 238 K HN 0.281 nan 8.250 nan 0.000 0.453 239 K N -0.464 120.019 120.400 0.138 0.000 2.063 239 K HA -0.107 4.211 4.320 -0.003 0.000 0.208 239 K C 2.034 178.701 176.600 0.111 0.000 1.048 239 K CA 1.611 57.955 56.287 0.095 0.000 0.928 239 K CB -0.198 32.325 32.500 0.038 0.000 0.713 239 K HN 0.011 nan 8.250 nan 0.000 0.442 240 V N 1.022 121.030 119.914 0.157 0.000 2.358 240 V HA -0.223 3.895 4.120 -0.003 0.000 0.246 240 V C 1.964 178.157 176.094 0.164 0.000 1.047 240 V CA 1.560 63.971 62.300 0.186 0.000 1.035 240 V CB -0.550 31.428 31.823 0.258 0.000 0.658 240 V HN 0.214 nan 8.190 nan 0.000 0.452 241 F N 1.574 121.561 119.950 0.062 0.000 2.069 241 F HA -0.183 4.341 4.527 -0.004 0.000 0.298 241 F C 2.497 178.326 175.800 0.048 0.000 1.113 241 F CA 2.017 60.050 58.000 0.055 0.000 1.214 241 F CB -0.312 38.724 39.000 0.061 0.000 0.978 241 F HN 0.114 nan 8.300 nan 0.000 0.474 242 E N 0.749 120.937 120.200 -0.021 0.000 2.058 242 E HA -0.228 4.119 4.350 -0.003 0.000 0.194 242 E C 2.439 178.932 176.600 -0.179 0.000 0.997 242 E CA 1.390 57.707 56.400 -0.138 0.000 0.801 242 E CB -1.112 28.604 29.700 0.025 0.000 0.746 242 E HN 0.509 nan 8.360 nan 0.000 0.450 243 A N 1.394 124.162 122.820 -0.087 0.000 1.902 243 A HA -0.060 4.257 4.320 -0.003 0.000 0.217 243 A C 2.423 179.932 177.584 -0.125 0.000 1.181 243 A CA 2.088 54.077 52.037 -0.080 0.000 0.623 243 A CB -0.563 18.430 19.000 -0.012 0.000 0.818 243 A HN 0.271 nan 8.150 nan 0.000 0.443 244 A N -0.495 122.243 122.820 -0.137 0.000 1.877 244 A HA -0.010 4.308 4.320 -0.003 0.000 0.216 244 A C 2.229 179.661 177.584 -0.254 0.000 1.186 244 A CA 1.800 53.745 52.037 -0.154 0.000 0.620 244 A CB -1.017 17.917 19.000 -0.109 0.000 0.822 244 A HN 0.394 nan 8.150 nan 0.000 0.443 245 V N 0.706 120.375 119.914 -0.408 0.000 2.332 245 V HA -0.268 3.850 4.120 -0.003 0.000 0.248 245 V C 2.542 178.310 176.094 -0.543 0.000 1.055 245 V CA 2.223 64.193 62.300 -0.549 0.000 1.038 245 V CB -0.650 30.766 31.823 -0.678 0.000 0.651 245 V HN 0.444 nan 8.190 nan 0.000 0.450 246 K N 0.032 120.209 120.400 -0.371 0.000 2.063 246 K HA -0.141 4.177 4.320 -0.003 0.000 0.208 246 K C 2.473 178.925 176.600 -0.247 0.000 1.048 246 K CA 1.804 57.921 56.287 -0.284 0.000 0.928 246 K CB -0.916 31.477 32.500 -0.178 0.000 0.713 246 K HN 0.473 nan 8.250 nan 0.000 0.442 247 S N 0.776 116.354 115.700 -0.203 0.000 2.383 247 S HA -0.020 4.448 4.470 -0.003 0.000 0.227 247 S C 2.054 176.562 174.600 -0.153 0.000 1.026 247 S CA 0.556 58.670 58.200 -0.143 0.000 0.981 247 S CB -0.124 63.017 63.200 -0.100 0.000 0.818 247 S HN 0.217 nan 8.310 nan 0.000 0.472 248 I N 1.090 121.525 120.570 -0.224 0.000 2.252 248 I HA -0.173 3.995 4.170 -0.003 0.000 0.245 248 I C 2.512 178.472 176.117 -0.261 0.000 1.102 248 I CA 1.166 62.353 61.300 -0.188 0.000 1.385 248 I CB -0.284 37.584 38.000 -0.220 0.000 1.064 248 I HN 0.270 nan 8.210 nan 0.000 0.414 249 K N 1.055 121.137 120.400 -0.530 0.000 2.026 249 K HA -0.161 4.157 4.320 -0.003 0.000 0.208 249 K C 2.309 178.840 176.600 -0.116 0.000 1.048 249 K CA 1.627 57.663 56.287 -0.418 0.000 0.929 249 K CB -0.335 31.848 32.500 -0.528 0.000 0.713 249 K HN 0.298 nan 8.250 nan 0.000 0.439 250 A N 1.540 124.286 122.820 -0.122 0.000 1.908 250 A HA -0.143 4.175 4.320 -0.003 0.000 0.218 250 A C 2.370 179.943 177.584 -0.019 0.000 1.181 250 A CA 1.954 53.958 52.037 -0.056 0.000 0.627 250 A CB -0.757 18.205 19.000 -0.063 0.000 0.818 250 A HN 0.356 nan 8.150 nan 0.000 0.445 251 A N -0.057 122.756 122.820 -0.012 0.000 2.067 251 A HA 0.047 4.365 4.320 -0.003 0.000 0.219 251 A C 1.924 179.536 177.584 0.046 0.000 1.158 251 A CA 1.721 53.773 52.037 0.025 0.000 0.661 251 A CB -0.587 18.443 19.000 0.049 0.000 0.801 251 A HN 1.046 nan 8.150 nan 0.000 0.452 252 S N -0.176 115.565 115.700 0.069 0.000 2.506 252 S HA 0.192 4.660 4.470 -0.003 0.000 0.245 252 S C 1.052 175.699 174.600 0.078 0.000 1.088 252 S CA 0.380 58.619 58.200 0.064 0.000 1.099 252 S CB -0.324 62.957 63.200 0.135 0.000 0.805 252 S HN 0.650 nan 8.310 nan 0.000 0.461 253 S N 1.419 117.142 115.700 0.038 0.000 2.469 253 S HA -0.188 4.280 4.470 -0.003 0.000 0.238 253 S C 2.018 176.611 174.600 -0.011 0.000 0.998 253 S CA 1.291 59.505 58.200 0.023 0.000 0.957 253 S CB -1.450 61.752 63.200 0.005 0.000 0.764 253 S HN 0.805 nan 8.310 nan 0.000 0.514 254 T N -0.552 113.984 114.554 -0.031 0.000 2.699 254 T HA -0.080 4.268 4.350 -0.003 0.000 0.268 254 T C 0.609 175.256 174.700 -0.089 0.000 1.036 254 T CA 1.157 63.223 62.100 -0.057 0.000 1.147 254 T CB -0.385 68.442 68.868 -0.069 0.000 0.862 254 T HN 0.390 nan 8.240 nan 0.000 0.446 255 E N 0.635 120.764 120.200 -0.118 0.000 2.248 255 E HA 0.487 4.835 4.350 -0.003 0.000 0.267 255 E C -0.788 175.578 176.600 -0.390 0.000 0.877 255 E CA -0.773 55.462 56.400 -0.275 0.000 0.759 255 E CB 2.060 31.556 29.700 -0.340 0.000 1.182 255 E HN 0.161 nan 8.360 nan 0.000 0.418 256 K N 1.811 121.944 120.400 -0.445 0.000 2.098 256 K HA 0.568 4.886 4.320 -0.003 0.000 0.258 256 K C -0.392 175.817 176.600 -0.652 0.000 0.973 256 K CA -0.465 55.637 56.287 -0.307 0.000 0.898 256 K CB 0.714 33.140 32.500 -0.123 0.000 1.057 256 K HN 0.320 nan 8.250 nan 0.000 0.447 257 F N 1.359 121.335 119.950 0.044 0.000 2.588 257 F HA 0.368 4.893 4.527 -0.003 0.000 0.314 257 F C -1.729 174.073 175.800 0.004 0.000 1.069 257 F CA -2.015 55.912 58.000 -0.121 0.000 0.931 257 F CB 1.292 40.042 39.000 -0.417 0.000 1.260 257 F HN 0.366 nan 8.300 nan 0.000 0.465 258 P HA 0.094 nan 4.420 nan 0.000 0.272 258 P C -0.105 177.327 177.300 0.219 0.000 1.223 258 P CA -0.113 63.072 63.100 0.140 0.000 0.784 258 P CB 1.111 32.860 31.700 0.082 0.000 0.923 259 D N 2.133 122.679 120.400 0.243 0.000 2.158 259 D HA -0.143 4.495 4.640 -0.003 0.000 0.197 259 D C 2.107 178.572 176.300 0.274 0.000 0.995 259 D CA 1.978 56.168 54.000 0.316 0.000 0.846 259 D CB -0.766 40.168 40.800 0.223 0.000 0.941 259 D HN 0.653 nan 8.370 nan 0.000 0.456 260 G N 0.175 109.089 108.800 0.190 0.000 2.448 260 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.219 260 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.219 260 G C 1.421 176.410 174.900 0.149 0.000 1.127 260 G CA 0.244 45.441 45.100 0.163 0.000 0.766 260 G HN 0.223 nan 8.290 nan 0.000 0.552 261 F N 0.641 120.541 119.950 -0.083 0.000 2.095 261 F HA -0.068 4.457 4.527 -0.003 0.000 0.298 261 F C 2.200 177.851 175.800 -0.249 0.000 1.104 261 F CA 1.250 59.096 58.000 -0.257 0.000 1.232 261 F CB -0.391 38.282 39.000 -0.544 0.000 0.987 261 F HN 0.266 nan 8.300 nan 0.000 0.475 262 W N 0.210 121.481 121.300 -0.050 0.000 2.525 262 W HA 0.001 4.659 4.660 -0.003 0.000 0.259 262 W C 1.672 178.316 176.519 0.208 0.000 1.253 262 W CA 0.272 57.487 57.345 -0.217 0.000 1.262 262 W CB -0.405 28.941 29.460 -0.189 0.000 1.122 262 W HN 0.008 nan 8.180 nan 0.000 0.607 263 L N 0.046 121.475 121.223 0.344 0.000 2.607 263 L HA 0.348 4.685 4.340 -0.003 0.000 0.228 263 L C 1.883 178.871 176.870 0.197 0.000 1.123 263 L CA 0.578 55.616 54.840 0.329 0.000 0.890 263 L CB -0.592 41.616 42.059 0.248 0.000 1.103 263 L HN 0.200 nan 8.230 nan 0.000 0.468 264 G N 0.621 109.501 108.800 0.134 0.000 2.148 264 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.254 264 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.254 264 G C 0.651 175.592 174.900 0.068 0.000 0.981 264 G CA 0.539 45.681 45.100 0.071 0.000 0.670 264 G HN 0.509 nan 8.290 nan 0.000 0.528 265 E N -0.487 119.764 120.200 0.085 0.000 2.474 265 E HA 0.161 4.509 4.350 -0.003 0.000 0.194 265 E C 0.949 177.602 176.600 0.089 0.000 1.041 265 E CA 0.366 56.815 56.400 0.082 0.000 0.874 265 E CB 0.302 30.055 29.700 0.088 0.000 0.914 265 E HN 0.652 nan 8.360 nan 0.000 0.498 266 Q N 0.639 120.507 119.800 0.113 0.000 2.331 266 Q HA 0.458 4.796 4.340 -0.003 0.000 0.272 266 Q C -1.108 175.029 176.000 0.228 0.000 1.062 266 Q CA -0.439 55.449 55.803 0.142 0.000 0.806 266 Q CB 2.525 31.352 28.738 0.148 0.000 1.312 266 Q HN 0.029 nan 8.270 nan 0.000 0.431 267 L N 1.205 122.539 121.223 0.185 0.000 2.334 267 L HA 0.748 5.086 4.340 -0.003 0.000 0.270 267 L C -0.590 176.370 176.870 0.149 0.000 1.018 267 L CA -1.164 53.818 54.840 0.236 0.000 0.811 267 L CB 1.656 43.800 42.059 0.140 0.000 1.271 267 L HN 0.277 nan 8.230 nan 0.000 0.443 268 V N 0.468 120.464 119.914 0.136 0.000 2.531 268 V HA 0.398 4.515 4.120 -0.003 0.000 0.301 268 V C -0.569 175.444 176.094 -0.135 0.000 1.034 268 V CA -0.542 61.643 62.300 -0.193 0.000 0.865 268 V CB 1.877 33.372 31.823 -0.546 0.000 0.995 268 V HN 0.867 nan 8.190 nan 0.000 0.424 269 c N 4.063 122.511 118.600 -0.253 0.000 2.493 269 c HA 0.681 5.249 4.570 -0.003 0.000 0.326 269 c C -0.409 173.560 174.090 -0.202 0.000 1.200 269 c CA -0.983 55.312 56.329 -0.057 0.000 1.739 269 c CB 1.357 43.848 42.510 -0.031 0.000 2.300 269 c HN 0.856 nan 8.230 nan 0.000 0.500 270 W N 0.467 121.818 121.300 0.084 0.000 2.799 270 W HA 0.405 5.063 4.660 -0.004 0.000 0.349 270 W C -0.518 176.020 176.519 0.033 0.000 1.100 270 W CA -0.420 56.953 57.345 0.048 0.000 1.174 270 W CB 1.282 30.768 29.460 0.043 0.000 1.427 270 W HN 0.704 nan 8.180 nan 0.000 0.547 271 Q N 1.067 121.015 119.800 0.246 0.000 2.395 271 Q HA 0.316 4.654 4.340 -0.003 0.000 0.271 271 Q C 0.328 176.420 176.000 0.154 0.000 1.026 271 Q CA -0.060 55.829 55.803 0.143 0.000 0.900 271 Q CB 0.319 29.119 28.738 0.103 0.000 1.266 271 Q HN 0.373 nan 8.270 nan 0.000 0.430 272 A N 2.171 125.055 122.820 0.108 0.000 2.583 272 A HA 0.313 4.631 4.320 -0.003 0.000 0.249 272 A C 1.308 178.951 177.584 0.099 0.000 1.035 272 A CA 0.651 52.748 52.037 0.099 0.000 0.777 272 A CB -1.113 17.927 19.000 0.067 0.000 0.942 272 A HN 1.243 nan 8.150 nan 0.000 0.516 273 G N 2.129 110.998 108.800 0.115 0.000 2.198 273 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.260 273 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.260 273 G C 0.672 175.614 174.900 0.069 0.000 1.025 273 G CA 1.382 46.544 45.100 0.103 0.000 0.769 273 G HN 2.225 nan 8.290 nan 0.000 0.507 274 T N -3.732 110.853 114.554 0.051 0.000 3.040 274 T HA 0.322 4.670 4.350 -0.003 0.000 0.266 274 T C 0.961 175.537 174.700 -0.206 0.000 1.005 274 T CA 0.848 62.950 62.100 0.003 0.000 0.906 274 T CB 0.350 69.277 68.868 0.098 0.000 1.082 274 T HN 0.454 nan 8.240 nan 0.000 0.531 275 T N 6.084 120.388 114.554 -0.417 0.000 2.704 275 T HA 0.129 4.477 4.350 -0.003 0.000 0.271 275 T C -2.196 171.866 174.700 -1.063 0.000 1.000 275 T CA -0.427 60.977 62.100 -1.160 0.000 1.216 275 T CB 0.409 68.370 68.868 -1.511 0.000 0.961 275 T HN 0.286 nan 8.240 nan 0.000 0.515 276 P HA 0.113 nan 4.420 nan 0.000 0.225 276 P C 0.256 177.363 177.300 -0.322 0.000 1.813 276 P CA -0.450 62.380 63.100 -0.450 0.000 1.013 276 P CB -0.242 31.291 31.700 -0.280 0.000 1.961 277 W N 2.282 123.490 121.300 -0.153 0.000 2.308 277 W HA -0.301 4.357 4.660 -0.004 0.000 0.301 277 W C 2.066 178.600 176.519 0.024 0.000 1.220 277 W CA 1.551 58.872 57.345 -0.040 0.000 1.240 277 W CB -1.597 27.809 29.460 -0.089 0.000 1.142 277 W HN 0.300 nan 8.180 nan 0.000 0.521 278 N N 1.831 120.610 118.700 0.132 0.000 2.258 278 N HA -0.237 4.501 4.740 -0.003 0.000 0.187 278 N C 1.345 176.856 175.510 0.001 0.000 1.012 278 N CA 2.202 55.262 53.050 0.016 0.000 0.870 278 N CB -1.384 37.014 38.487 -0.148 0.000 0.977 278 N HN 0.465 nan 8.380 nan 0.000 0.434 279 I N -4.699 115.834 120.570 -0.062 0.000 3.111 279 I HA 0.221 4.389 4.170 -0.003 0.000 0.272 279 I C -0.426 175.572 176.117 -0.198 0.000 1.268 279 I CA -0.019 61.181 61.300 -0.168 0.000 1.467 279 I CB -0.265 37.562 38.000 -0.289 0.000 1.087 279 I HN -0.182 nan 8.210 nan 0.000 0.467 280 F N 3.593 123.633 119.950 0.149 0.000 2.422 280 F HA 0.577 5.102 4.527 -0.004 0.000 0.333 280 F C -2.020 173.923 175.800 0.238 0.000 1.095 280 F CA -2.839 55.307 58.000 0.244 0.000 1.038 280 F CB 0.690 39.847 39.000 0.261 0.000 1.156 280 F HN -0.152 nan 8.300 nan 0.000 0.483 281 P HA 0.252 nan 4.420 nan 0.000 0.276 281 P C -0.904 176.621 177.300 0.375 0.000 1.252 281 P CA -0.287 63.004 63.100 0.318 0.000 0.802 281 P CB 1.601 33.438 31.700 0.228 0.000 1.035 282 V N -1.027 119.036 119.914 0.248 0.000 2.743 282 V HA 0.540 4.658 4.120 -0.003 0.000 0.301 282 V C 0.182 176.385 176.094 0.181 0.000 1.057 282 V CA -0.743 61.698 62.300 0.235 0.000 1.006 282 V CB 0.693 32.604 31.823 0.147 0.000 1.024 282 V HN 0.304 nan 8.190 nan 0.000 0.473 283 I N 2.412 123.082 120.570 0.167 0.000 2.406 283 I HA 0.478 4.646 4.170 -0.003 0.000 0.290 283 I C -0.092 176.033 176.117 0.014 0.000 0.999 283 I CA -0.160 61.175 61.300 0.059 0.000 1.124 283 I CB 2.030 40.032 38.000 0.003 0.000 1.289 283 I HN 0.692 nan 8.210 nan 0.000 0.441 284 S N 6.948 122.626 115.700 -0.037 0.000 2.454 284 S HA 0.639 5.107 4.470 -0.003 0.000 0.306 284 S C -0.471 174.041 174.600 -0.147 0.000 1.100 284 S CA -0.611 57.522 58.200 -0.113 0.000 1.087 284 S CB 1.414 64.536 63.200 -0.130 0.000 1.019 284 S HN 0.353 nan 8.310 nan 0.000 0.480 285 L N 3.620 124.690 121.223 -0.255 0.000 2.325 285 L HA 0.486 4.824 4.340 -0.003 0.000 0.281 285 L C -1.360 175.270 176.870 -0.400 0.000 1.004 285 L CA -0.766 53.907 54.840 -0.279 0.000 0.823 285 L CB 0.882 42.757 42.059 -0.306 0.000 1.236 285 L HN 0.619 nan 8.230 nan 0.000 0.415 286 Y N 3.989 124.034 120.300 -0.425 0.000 2.327 286 Y HA 0.490 5.038 4.550 -0.003 0.000 0.336 286 Y C 0.146 175.758 175.900 -0.480 0.000 1.035 286 Y CA -0.285 57.535 58.100 -0.466 0.000 1.165 286 Y CB 1.137 39.374 38.460 -0.370 0.000 1.181 286 Y HN 0.346 nan 8.280 nan 0.000 0.494 287 L N 4.164 125.017 121.223 -0.617 0.000 2.334 287 L HA 0.505 4.843 4.340 -0.003 0.000 0.273 287 L C 0.069 176.721 176.870 -0.362 0.000 1.013 287 L CA -1.150 53.357 54.840 -0.554 0.000 0.816 287 L CB 1.741 43.299 42.059 -0.836 0.000 1.278 287 L HN 0.597 nan 8.230 nan 0.000 0.431 288 M N 1.273 120.806 119.600 -0.112 0.000 2.251 288 M HA 0.215 4.693 4.480 -0.003 0.000 0.343 288 M C 0.464 176.856 176.300 0.152 0.000 1.245 288 M CA 0.387 55.708 55.300 0.035 0.000 1.061 288 M CB 0.783 33.425 32.600 0.070 0.000 1.723 288 M HN 0.748 nan 8.290 nan 0.000 0.449 289 G N 2.917 111.861 108.800 0.239 0.000 2.531 289 G HA2 0.247 4.205 3.960 -0.003 0.000 0.281 289 G HA3 0.247 4.205 3.960 -0.003 0.000 0.281 289 G C -0.035 175.026 174.900 0.268 0.000 1.382 289 G CA -0.392 44.937 45.100 0.383 0.000 1.045 289 G HN 0.870 nan 8.290 nan 0.000 0.533 290 E N -1.573 118.776 120.200 0.248 0.000 2.474 290 E HA 0.151 4.498 4.350 -0.003 0.000 0.194 290 E C -0.041 176.624 176.600 0.110 0.000 1.041 290 E CA 0.053 56.545 56.400 0.153 0.000 0.874 290 E CB 0.829 30.596 29.700 0.111 0.000 0.914 290 E HN 0.034 nan 8.360 nan 0.000 0.498 291 V N 1.227 121.218 119.914 0.128 0.000 2.769 291 V HA 0.128 4.246 4.120 -0.003 0.000 0.312 291 V C 0.249 176.402 176.094 0.099 0.000 1.061 291 V CA -0.807 61.551 62.300 0.097 0.000 0.931 291 V CB 2.043 33.922 31.823 0.094 0.000 1.010 291 V HN 0.013 nan 8.190 nan 0.000 0.433 292 T N 4.554 119.152 114.554 0.074 0.000 2.891 292 T HA -0.001 4.347 4.350 -0.003 0.000 0.296 292 T C 0.909 175.654 174.700 0.075 0.000 1.025 292 T CA 0.631 62.771 62.100 0.067 0.000 1.149 292 T CB -0.310 68.587 68.868 0.049 0.000 1.007 292 T HN 0.839 nan 8.240 nan 0.000 0.528 293 N N 0.669 119.414 118.700 0.075 0.000 2.713 293 N HA -0.161 4.577 4.740 -0.003 0.000 0.251 293 N C -0.072 175.501 175.510 0.105 0.000 1.117 293 N CA 0.959 54.055 53.050 0.077 0.000 0.770 293 N CB -0.534 37.990 38.487 0.062 0.000 1.137 293 N HN 0.759 nan 8.380 nan 0.000 0.566 294 Q N 0.976 120.855 119.800 0.132 0.000 2.312 294 Q HA 0.558 4.896 4.340 -0.003 0.000 0.263 294 Q C -0.385 175.749 176.000 0.224 0.000 0.995 294 Q CA -0.197 55.714 55.803 0.180 0.000 0.853 294 Q CB 1.727 30.580 28.738 0.192 0.000 1.300 294 Q HN 0.311 nan 8.270 nan 0.000 0.448 295 S N 2.654 118.514 115.700 0.266 0.000 2.732 295 S HA 0.891 5.359 4.470 -0.003 0.000 0.293 295 S C -0.733 174.082 174.600 0.359 0.000 1.159 295 S CA -0.674 57.682 58.200 0.261 0.000 0.847 295 S CB 1.351 64.658 63.200 0.179 0.000 1.169 295 S HN 0.606 nan 8.310 nan 0.000 0.501 296 F N -1.475 118.512 119.950 0.061 0.000 2.685 296 F HA 0.868 5.393 4.527 -0.003 0.000 0.315 296 F C -0.927 174.663 175.800 -0.351 0.000 1.126 296 F CA -1.261 56.635 58.000 -0.174 0.000 0.950 296 F CB 1.343 40.028 39.000 -0.525 0.000 1.360 296 F HN 0.962 nan 8.300 nan 0.000 0.469 297 R N 2.082 122.323 120.500 -0.431 0.000 2.744 297 R HA 0.836 5.174 4.340 -0.003 0.000 0.279 297 R C -1.607 174.398 176.300 -0.491 0.000 0.977 297 R CA -0.933 54.673 56.100 -0.823 0.000 0.906 297 R CB 2.521 31.914 30.300 -1.512 0.000 1.197 297 R HN 0.989 nan 8.270 nan 0.000 0.463 298 I N -0.544 119.697 120.570 -0.549 0.000 2.404 298 I HA 0.523 4.691 4.170 -0.003 0.000 0.293 298 I C -1.023 174.976 176.117 -0.196 0.000 0.992 298 I CA -0.746 60.281 61.300 -0.454 0.000 1.149 298 I CB 2.450 39.884 38.000 -0.943 0.000 1.315 298 I HN 0.508 nan 8.210 nan 0.000 0.446 299 T N 7.392 121.984 114.554 0.063 0.000 2.792 299 T HA 0.621 4.969 4.350 -0.003 0.000 0.280 299 T C -0.090 174.734 174.700 0.207 0.000 0.990 299 T CA -0.450 61.704 62.100 0.091 0.000 0.960 299 T CB 1.451 70.335 68.868 0.026 0.000 0.939 299 T HN 0.643 nan 8.240 nan 0.000 0.439 300 I N 0.872 121.545 120.570 0.171 0.000 2.750 300 I HA 0.728 4.896 4.170 -0.003 0.000 0.308 300 I C -0.873 175.330 176.117 0.144 0.000 1.016 300 I CA -1.354 60.025 61.300 0.132 0.000 1.098 300 I CB 1.232 39.335 38.000 0.172 0.000 1.279 300 I HN 0.413 nan 8.210 nan 0.000 0.454 301 L N 3.012 124.267 121.223 0.054 0.000 2.365 301 L HA 0.525 4.863 4.340 -0.003 0.000 0.267 301 L C -1.530 175.205 176.870 -0.225 0.000 1.033 301 L CA -1.747 53.093 54.840 -0.001 0.000 0.802 301 L CB 1.221 43.242 42.059 -0.064 0.000 1.267 301 L HN 0.431 nan 8.230 nan 0.000 0.457 302 P HA -0.157 nan 4.420 nan 0.000 0.222 302 P C 0.930 177.888 177.300 -0.570 0.000 1.147 302 P CA 1.122 63.644 63.100 -0.964 0.000 0.790 302 P CB 0.305 31.821 31.700 -0.307 0.000 0.780 303 Q N -0.457 118.994 119.800 -0.582 0.000 2.291 303 Q HA -0.174 4.163 4.340 -0.003 0.000 0.206 303 Q C 2.224 178.031 176.000 -0.321 0.000 0.976 303 Q CA 1.555 56.898 55.803 -0.767 0.000 0.875 303 Q CB -0.433 27.767 28.738 -0.896 0.000 0.927 303 Q HN 0.301 nan 8.270 nan 0.000 0.450 304 Q N -1.726 117.934 119.800 -0.233 0.000 2.200 304 Q HA -0.029 4.309 4.340 -0.003 0.000 0.197 304 Q C 1.249 177.254 176.000 0.009 0.000 0.953 304 Q CA 0.940 56.699 55.803 -0.073 0.000 0.851 304 Q CB 0.046 28.771 28.738 -0.022 0.000 0.938 304 Q HN 0.678 nan 8.270 nan 0.000 0.488 305 Y N -1.460 118.831 120.300 -0.015 0.000 2.490 305 Y HA 0.399 4.948 4.550 -0.003 0.000 0.281 305 Y C -0.207 175.659 175.900 -0.057 0.000 1.174 305 Y CA -0.238 57.824 58.100 -0.064 0.000 1.295 305 Y CB -0.012 38.389 38.460 -0.099 0.000 1.062 305 Y HN -0.169 nan 8.280 nan 0.000 0.522 306 L N 3.268 124.466 121.223 -0.042 0.000 2.295 306 L HA 0.501 4.839 4.340 -0.003 0.000 0.281 306 L C -0.423 176.596 176.870 0.247 0.000 1.018 306 L CA -0.535 54.347 54.840 0.071 0.000 0.841 306 L CB 1.255 43.218 42.059 -0.160 0.000 1.218 306 L HN 0.088 nan 8.230 nan 0.000 0.424 307 R N 3.507 124.173 120.500 0.277 0.000 2.407 307 R HA 0.458 4.796 4.340 -0.003 0.000 0.303 307 R C -2.481 174.000 176.300 0.302 0.000 0.981 307 R CA -1.846 54.421 56.100 0.279 0.000 0.905 307 R CB 1.333 31.720 30.300 0.146 0.000 1.099 307 R HN 0.236 nan 8.270 nan 0.000 0.459 308 P HA 0.028 nan 4.420 nan 0.000 0.271 308 P C -0.830 176.444 177.300 -0.044 0.000 1.216 308 P CA -0.192 62.854 63.100 -0.090 0.000 0.776 308 P CB 0.742 32.405 31.700 -0.061 0.000 0.881 309 V N 3.270 123.131 119.914 -0.089 0.000 2.370 309 V HA 0.126 4.244 4.120 -0.003 0.000 0.283 309 V C 0.604 176.669 176.094 -0.047 0.000 1.023 309 V CA -0.816 61.462 62.300 -0.036 0.000 0.857 309 V CB 1.002 32.818 31.823 -0.011 0.000 0.985 309 V HN 0.559 nan 8.190 nan 0.000 0.443 310 E N 4.169 124.350 120.200 -0.032 0.000 3.580 310 E HA -0.206 4.142 4.350 -0.003 0.000 0.260 310 E C 0.299 176.879 176.600 -0.033 0.000 0.828 310 E CA 0.453 56.834 56.400 -0.031 0.000 0.984 310 E CB -0.132 29.550 29.700 -0.029 0.000 0.826 310 E HN 0.775 nan 8.360 nan 0.000 0.555 311 D N 2.827 123.205 120.400 -0.036 0.000 2.563 311 D HA -0.119 4.519 4.640 -0.003 0.000 0.229 311 D C 1.617 177.904 176.300 -0.023 0.000 1.159 311 D CA 0.679 54.659 54.000 -0.032 0.000 0.869 311 D CB 0.941 41.726 40.800 -0.025 0.000 1.203 311 D HN 0.325 nan 8.370 nan 0.000 0.478 312 V N 2.140 122.042 119.914 -0.019 0.000 2.469 312 V HA 0.031 4.149 4.120 -0.003 0.000 0.251 312 V C 0.982 177.069 176.094 -0.011 0.000 1.064 312 V CA 1.731 64.023 62.300 -0.014 0.000 1.066 312 V CB -0.825 30.991 31.823 -0.012 0.000 0.667 312 V HN 0.837 nan 8.190 nan 0.000 0.461 313 A N -0.149 122.665 122.820 -0.011 0.000 1.833 313 A HA 0.418 4.736 4.320 -0.003 0.000 0.235 313 A C 0.497 178.078 177.584 -0.006 0.000 2.559 313 A CA 0.347 52.379 52.037 -0.008 0.000 2.095 313 A CB -1.478 17.518 19.000 -0.006 0.000 0.424 313 A HN 2.000 nan 8.150 nan 0.000 0.957 314 T N -1.145 113.405 114.554 -0.006 0.000 3.357 314 T HA -0.042 4.306 4.350 -0.003 0.000 0.422 314 T C 0.435 175.135 174.700 0.000 0.000 0.768 314 T CA 1.373 63.471 62.100 -0.002 0.000 2.153 314 T CB -2.684 66.183 68.868 -0.001 0.000 1.688 314 T HN 2.366 nan 8.240 nan 0.000 0.659 315 S N 0.522 116.222 115.700 -0.000 0.000 2.748 315 S HA 0.595 5.063 4.470 -0.003 0.000 0.299 315 S C 0.553 175.159 174.600 0.010 0.000 1.119 315 S CA -1.017 57.184 58.200 0.003 0.000 0.997 315 S CB 1.483 64.682 63.200 -0.001 0.000 1.223 315 S HN 0.595 nan 8.310 nan 0.000 0.541 316 Q N 0.381 120.189 119.800 0.014 0.000 2.237 316 Q HA 0.340 4.677 4.340 -0.003 0.000 0.252 316 Q C -1.186 174.835 176.000 0.035 0.000 0.877 316 Q CA -0.071 55.747 55.803 0.026 0.000 1.011 316 Q CB 0.049 28.801 28.738 0.024 0.000 1.118 316 Q HN 0.470 nan 8.270 nan 0.000 0.458 317 D N 1.026 121.442 120.400 0.027 0.000 2.542 317 D HA 0.156 4.794 4.640 -0.003 0.000 0.252 317 D C -1.180 175.133 176.300 0.022 0.000 1.222 317 D CA -0.440 53.581 54.000 0.034 0.000 0.895 317 D CB 1.540 42.346 40.800 0.010 0.000 1.207 317 D HN -0.063 nan 8.370 nan 0.000 0.558 318 D N 1.622 122.062 120.400 0.067 0.000 2.393 318 D HA 0.162 4.800 4.640 -0.003 0.000 0.232 318 D C -0.045 176.198 176.300 -0.096 0.000 1.192 318 D CA -0.114 53.865 54.000 -0.035 0.000 0.882 318 D CB 0.382 41.246 40.800 0.106 0.000 1.038 318 D HN 0.188 nan 8.370 nan 0.000 0.499 319 c N 3.016 121.493 118.600 -0.206 0.000 2.388 319 c HA 0.450 5.018 4.570 -0.003 0.000 0.362 319 c C -0.120 173.817 174.090 -0.255 0.000 1.266 319 c CA -0.586 55.684 56.329 -0.098 0.000 2.028 319 c CB -0.854 41.632 42.510 -0.039 0.000 2.440 319 c HN 0.479 nan 8.230 nan 0.000 0.547 320 Y N 0.847 121.289 120.300 0.237 0.000 2.536 320 Y HA 0.558 5.106 4.550 -0.004 0.000 0.347 320 Y C 0.099 176.159 175.900 0.266 0.000 1.000 320 Y CA -0.820 57.429 58.100 0.249 0.000 1.051 320 Y CB 1.288 39.926 38.460 0.296 0.000 1.259 320 Y HN 0.523 nan 8.280 nan 0.000 0.468 321 K N 2.167 122.768 120.400 0.334 0.000 2.270 321 K HA 0.394 4.712 4.320 -0.003 0.000 0.255 321 K C -1.550 175.107 176.600 0.095 0.000 0.936 321 K CA -0.748 55.642 56.287 0.172 0.000 0.809 321 K CB 1.050 33.612 32.500 0.104 0.000 1.131 321 K HN 0.609 nan 8.250 nan 0.000 0.427 322 F N 3.584 123.315 119.950 -0.366 0.000 2.502 322 F HA 0.243 4.767 4.527 -0.004 0.000 0.371 322 F C 0.290 176.049 175.800 -0.069 0.000 1.083 322 F CA -0.223 57.574 58.000 -0.340 0.000 1.174 322 F CB 0.715 39.273 39.000 -0.736 0.000 1.096 322 F HN 0.643 nan 8.300 nan 0.000 0.545 323 A N 7.914 130.549 122.820 -0.309 0.000 2.640 323 A HA 0.379 4.697 4.320 -0.003 0.000 0.282 323 A C 0.123 177.506 177.584 -0.334 0.000 1.357 323 A CA -0.224 51.678 52.037 -0.226 0.000 0.946 323 A CB -1.101 17.867 19.000 -0.053 0.000 1.065 323 A HN 0.628 nan 8.150 nan 0.000 0.541 324 I N 1.328 121.498 120.570 -0.667 0.000 2.389 324 I HA 0.365 4.533 4.170 -0.003 0.000 0.288 324 I C 0.090 176.192 176.117 -0.024 0.000 0.999 324 I CA -0.299 60.774 61.300 -0.378 0.000 1.129 324 I CB 2.087 39.769 38.000 -0.530 0.000 1.288 324 I HN 0.331 nan 8.210 nan 0.000 0.444 325 S N 4.562 120.236 115.700 -0.042 0.000 2.732 325 S HA 0.590 5.058 4.470 -0.003 0.000 0.293 325 S C -0.869 173.374 174.600 -0.593 0.000 1.159 325 S CA -0.970 57.043 58.200 -0.312 0.000 0.847 325 S CB 1.817 64.890 63.200 -0.211 0.000 1.169 325 S HN 0.628 nan 8.310 nan 0.000 0.501 326 Q N 0.092 119.330 119.800 -0.936 0.000 2.221 326 Q HA 0.751 5.089 4.340 -0.003 0.000 0.242 326 Q C -0.541 175.305 176.000 -0.257 0.000 0.940 326 Q CA -0.664 54.779 55.803 -0.600 0.000 0.896 326 Q CB 1.364 29.732 28.738 -0.617 0.000 1.226 326 Q HN 0.663 nan 8.270 nan 0.000 0.463 327 S N 0.113 115.731 115.700 -0.136 0.000 2.546 327 S HA 0.370 4.838 4.470 -0.003 0.000 0.274 327 S C -0.260 174.304 174.600 -0.060 0.000 1.121 327 S CA -0.184 57.962 58.200 -0.090 0.000 0.887 327 S CB 1.741 64.892 63.200 -0.082 0.000 1.094 327 S HN 0.785 nan 8.310 nan 0.000 0.474 328 S N 1.064 116.727 115.700 -0.062 0.000 2.539 328 S HA 0.129 4.597 4.470 -0.003 0.000 0.221 328 S C 0.865 175.398 174.600 -0.111 0.000 0.987 328 S CA 0.489 58.655 58.200 -0.057 0.000 0.929 328 S CB -0.232 62.948 63.200 -0.033 0.000 0.832 328 S HN 0.965 nan 8.310 nan 0.000 0.492 329 T N -1.581 112.899 114.554 -0.123 0.000 3.266 329 T HA 0.620 4.967 4.350 -0.003 0.000 0.278 329 T C 0.857 175.440 174.700 -0.195 0.000 1.010 329 T CA 0.055 62.057 62.100 -0.163 0.000 0.909 329 T CB -0.069 68.719 68.868 -0.133 0.000 1.122 329 T HN 1.210 nan 8.240 nan 0.000 0.536 330 G N 1.047 109.739 108.800 -0.180 0.000 2.655 330 G HA2 -0.032 3.926 3.960 -0.003 0.000 0.680 330 G HA3 -0.032 3.926 3.960 -0.003 0.000 0.680 330 G C -0.475 174.376 174.900 -0.083 0.000 1.302 330 G CA -0.673 44.343 45.100 -0.141 0.000 0.872 330 G HN 0.478 nan 8.290 nan 0.000 0.540 331 T N -0.035 114.495 114.554 -0.040 0.000 2.907 331 T HA 0.505 4.853 4.350 -0.003 0.000 0.298 331 T C 0.282 174.951 174.700 -0.052 0.000 1.017 331 T CA 0.120 62.207 62.100 -0.021 0.000 1.118 331 T CB 1.415 70.291 68.868 0.015 0.000 0.948 331 T HN 1.150 nan 8.240 nan 0.000 0.531 332 V N 4.787 124.675 119.914 -0.044 0.000 2.409 332 V HA 0.310 4.428 4.120 -0.003 0.000 0.290 332 V C -0.111 175.979 176.094 -0.005 0.000 1.017 332 V CA -0.686 61.588 62.300 -0.043 0.000 0.841 332 V CB 1.429 33.215 31.823 -0.062 0.000 1.003 332 V HN 0.897 nan 8.190 nan 0.000 0.426 333 M N 4.594 124.209 119.600 0.025 0.000 2.497 333 M HA 0.391 4.869 4.480 -0.003 0.000 0.336 333 M C 0.983 177.329 176.300 0.077 0.000 1.378 333 M CA 0.174 55.507 55.300 0.056 0.000 1.375 333 M CB 0.556 33.208 32.600 0.086 0.000 1.337 333 M HN 0.798 nan 8.290 nan 0.000 0.461 334 G N 0.995 109.830 108.800 0.059 0.000 2.630 334 G HA2 0.496 4.454 3.960 -0.003 0.000 0.223 334 G HA3 0.496 4.454 3.960 -0.003 0.000 0.223 334 G C 0.916 175.867 174.900 0.086 0.000 1.434 334 G CA 0.060 45.198 45.100 0.063 0.000 1.057 334 G HN 0.690 nan 8.290 nan 0.000 0.570 335 A N -1.390 121.483 122.820 0.088 0.000 1.978 335 A HA -0.027 4.291 4.320 -0.003 0.000 0.220 335 A C 2.533 180.178 177.584 0.102 0.000 1.170 335 A CA 2.049 54.150 52.037 0.107 0.000 0.636 335 A CB -0.764 18.341 19.000 0.175 0.000 0.810 335 A HN 0.487 nan 8.150 nan 0.000 0.448 336 V N 0.284 120.252 119.914 0.090 0.000 2.324 336 V HA -0.285 3.833 4.120 -0.003 0.000 0.250 336 V C 2.400 178.560 176.094 0.109 0.000 1.060 336 V CA 2.001 64.354 62.300 0.087 0.000 1.042 336 V CB -0.549 31.314 31.823 0.067 0.000 0.650 336 V HN 0.544 nan 8.190 nan 0.000 0.450 337 I N -1.007 119.646 120.570 0.138 0.000 2.296 337 I HA -0.129 4.039 4.170 -0.003 0.000 0.242 337 I C 2.398 178.710 176.117 0.324 0.000 1.087 337 I CA 1.628 63.068 61.300 0.234 0.000 1.393 337 I CB -0.917 37.205 38.000 0.203 0.000 1.093 337 I HN 0.288 nan 8.210 nan 0.000 0.421 338 M N 0.230 119.972 119.600 0.237 0.000 2.202 338 M HA -0.205 4.273 4.480 -0.003 0.000 0.262 338 M C 1.855 178.216 176.300 0.102 0.000 1.063 338 M CA 1.559 56.986 55.300 0.211 0.000 1.097 338 M CB -0.519 32.141 32.600 0.101 0.000 1.382 338 M HN 0.216 nan 8.290 nan 0.000 0.413 339 E N -0.104 120.115 120.200 0.033 0.000 2.401 339 E HA -0.103 4.245 4.350 -0.003 0.000 0.199 339 E C 1.855 178.397 176.600 -0.096 0.000 1.023 339 E CA 0.770 57.159 56.400 -0.019 0.000 0.859 339 E CB -0.158 29.561 29.700 0.031 0.000 0.780 339 E HN 0.616 nan 8.360 nan 0.000 0.523 340 G N -0.241 108.376 108.800 -0.305 0.000 3.088 340 G HA2 0.150 4.108 3.960 -0.003 0.000 0.217 340 G HA3 0.150 4.108 3.960 -0.003 0.000 0.217 340 G C 0.057 174.271 174.900 -1.144 0.000 1.159 340 G CA -0.101 44.539 45.100 -0.767 0.000 0.760 340 G HN -0.003 nan 8.290 nan 0.000 0.550 341 F N -2.403 117.574 119.950 0.046 0.000 2.664 341 F HA 0.480 5.005 4.527 -0.003 0.000 0.317 341 F C -1.118 174.735 175.800 0.088 0.000 1.108 341 F CA -1.833 56.205 58.000 0.063 0.000 0.957 341 F CB 1.320 40.398 39.000 0.130 0.000 1.365 341 F HN -0.126 nan 8.300 nan 0.000 0.475 342 Y N 2.063 122.439 120.300 0.126 0.000 2.367 342 Y HA 0.675 5.223 4.550 -0.003 0.000 0.342 342 Y C -1.086 174.694 175.900 -0.200 0.000 0.979 342 Y CA -1.546 56.536 58.100 -0.030 0.000 1.161 342 Y CB 0.815 39.260 38.460 -0.025 0.000 1.155 342 Y HN 0.316 nan 8.280 nan 0.000 0.503 343 V N 7.542 127.165 119.914 -0.484 0.000 2.370 343 V HA 0.349 4.466 4.120 -0.003 0.000 0.283 343 V C -0.580 174.949 176.094 -0.941 0.000 1.023 343 V CA -0.981 60.818 62.300 -0.835 0.000 0.857 343 V CB 1.283 32.670 31.823 -0.728 0.000 0.985 343 V HN 0.558 nan 8.190 nan 0.000 0.443 344 V N 5.750 125.038 119.914 -1.043 0.000 2.350 344 V HA 0.395 4.513 4.120 -0.003 0.000 0.276 344 V C -0.343 175.258 176.094 -0.822 0.000 1.028 344 V CA -0.283 61.535 62.300 -0.802 0.000 0.860 344 V CB 0.895 32.359 31.823 -0.599 0.000 0.990 344 V HN 0.708 nan 8.190 nan 0.000 0.453 345 F N 2.899 122.334 119.950 -0.858 0.000 2.451 345 F HA 0.272 4.796 4.527 -0.004 0.000 0.356 345 F C 0.852 176.303 175.800 -0.583 0.000 1.178 345 F CA -0.417 57.026 58.000 -0.929 0.000 1.210 345 F CB 0.436 38.324 39.000 -1.853 0.000 1.504 345 F HN 0.435 nan 8.300 nan 0.000 0.598 346 D N 2.908 123.201 120.400 -0.178 0.000 2.551 346 D HA 0.090 4.728 4.640 -0.003 0.000 0.223 346 D C 1.435 177.767 176.300 0.052 0.000 1.144 346 D CA 0.100 54.070 54.000 -0.050 0.000 1.025 346 D CB 0.223 41.001 40.800 -0.037 0.000 1.085 346 D HN 0.430 nan 8.370 nan 0.000 0.506 347 R N 1.492 122.063 120.500 0.118 0.000 2.105 347 R HA -0.124 4.214 4.340 -0.003 0.000 0.239 347 R C 2.127 178.546 176.300 0.198 0.000 1.135 347 R CA 1.485 57.742 56.100 0.261 0.000 0.967 347 R CB -0.072 30.423 30.300 0.326 0.000 0.861 347 R HN 0.355 nan 8.270 nan 0.000 0.442 348 A N 1.136 124.041 122.820 0.141 0.000 1.940 348 A HA -0.152 4.166 4.320 -0.003 0.000 0.219 348 A C 1.686 179.302 177.584 0.053 0.000 1.176 348 A CA 1.312 53.408 52.037 0.099 0.000 0.631 348 A CB -0.189 18.857 19.000 0.076 0.000 0.814 348 A HN 0.225 nan 8.150 nan 0.000 0.446 349 R N -1.424 119.090 120.500 0.022 0.000 2.552 349 R HA 0.208 4.546 4.340 -0.003 0.000 0.314 349 R C -0.044 176.260 176.300 0.005 0.000 1.041 349 R CA 0.071 56.159 56.100 -0.020 0.000 1.076 349 R CB 0.029 30.267 30.300 -0.104 0.000 1.290 349 R HN 0.477 nan 8.270 nan 0.000 0.563 350 K N 2.182 122.622 120.400 0.067 0.000 3.311 350 K HA -0.253 4.065 4.320 -0.003 0.000 0.270 350 K C -0.994 175.668 176.600 0.103 0.000 0.927 350 K CA 0.896 57.244 56.287 0.103 0.000 0.706 350 K CB -0.617 31.922 32.500 0.064 0.000 1.418 350 K HN 0.464 nan 8.250 nan 0.000 0.459 351 R N -0.182 120.378 120.500 0.100 0.000 2.734 351 R HA 0.632 4.970 4.340 -0.003 0.000 0.271 351 R C -0.953 175.411 176.300 0.107 0.000 1.021 351 R CA -1.169 55.004 56.100 0.122 0.000 0.893 351 R CB 1.122 31.465 30.300 0.072 0.000 1.244 351 R HN 0.076 nan 8.270 nan 0.000 0.464 352 I N 1.018 121.654 120.570 0.110 0.000 2.436 352 I HA 0.466 4.634 4.170 -0.003 0.000 0.289 352 I C -0.060 175.950 176.117 -0.179 0.000 1.010 352 I CA -0.903 60.282 61.300 -0.191 0.000 1.098 352 I CB 2.351 40.148 38.000 -0.337 0.000 1.266 352 I HN 0.883 nan 8.210 nan 0.000 0.434 353 G N 5.237 113.687 108.800 -0.584 0.000 2.400 353 G HA2 0.725 4.683 3.960 -0.003 0.000 0.333 353 G HA3 0.725 4.683 3.960 -0.003 0.000 0.333 353 G C -1.341 173.008 174.900 -0.920 0.000 1.143 353 G CA -0.228 44.265 45.100 -1.012 0.000 0.914 353 G HN 0.320 nan 8.290 nan 0.000 0.480 354 F N 0.412 120.011 119.950 -0.585 0.000 2.540 354 F HA 0.749 5.274 4.527 -0.004 0.000 0.317 354 F C 0.410 176.026 175.800 -0.306 0.000 1.104 354 F CA -0.560 57.197 58.000 -0.404 0.000 0.913 354 F CB 2.752 41.539 39.000 -0.356 0.000 1.170 354 F HN 0.719 nan 8.300 nan 0.000 0.450 355 A N 1.424 124.259 122.820 0.025 0.000 2.572 355 A HA 0.732 5.050 4.320 -0.003 0.000 0.295 355 A C -1.473 176.314 177.584 0.339 0.000 1.072 355 A CA -0.839 51.273 52.037 0.126 0.000 0.691 355 A CB 1.124 20.066 19.000 -0.096 0.000 1.291 355 A HN 0.455 nan 8.150 nan 0.000 0.404 356 V N 1.855 121.957 119.914 0.314 0.000 2.540 356 V HA 0.224 4.342 4.120 -0.003 0.000 0.297 356 V C 1.235 177.436 176.094 0.178 0.000 1.024 356 V CA 0.531 62.943 62.300 0.186 0.000 1.105 356 V CB 1.006 32.862 31.823 0.055 0.000 0.938 356 V HN 0.946 nan 8.190 nan 0.000 0.482 357 S N 4.307 120.054 115.700 0.078 0.000 2.564 357 S HA 0.351 4.819 4.470 -0.003 0.000 0.278 357 S C 1.265 175.983 174.600 0.196 0.000 1.333 357 S CA -0.126 58.167 58.200 0.156 0.000 1.048 357 S CB 1.227 64.494 63.200 0.113 0.000 0.900 357 S HN 1.002 nan 8.310 nan 0.000 0.505 358 A N 3.082 125.971 122.820 0.114 0.000 2.209 358 A HA 0.050 4.368 4.320 -0.003 0.000 0.212 358 A C 1.765 179.389 177.584 0.066 0.000 1.158 358 A CA 0.941 53.020 52.037 0.071 0.000 0.742 358 A CB -1.068 17.927 19.000 -0.007 0.000 0.790 358 A HN 1.271 nan 8.150 nan 0.000 0.472 359 c N -1.389 117.260 118.600 0.083 0.000 3.525 359 c HA 0.335 4.903 4.570 -0.003 0.000 0.289 359 c C 0.809 174.919 174.090 0.032 0.000 1.496 359 c CA -0.148 56.204 56.329 0.038 0.000 1.804 359 c CB -1.599 40.925 42.510 0.023 0.000 2.708 359 c HN 0.675 nan 8.230 nan 0.000 0.642 360 H N 1.090 120.147 119.070 -0.022 0.000 2.871 360 H HA 0.414 4.968 4.556 -0.003 0.000 0.355 360 H C -0.621 174.720 175.328 0.021 0.000 1.092 360 H CA 0.250 56.263 56.048 -0.057 0.000 1.420 360 H CB 0.630 30.291 29.762 -0.169 0.000 1.400 360 H HN 0.182 nan 8.280 nan 0.000 0.604 361 V N 6.563 126.391 119.914 -0.142 0.000 2.488 361 V HA 0.159 4.277 4.120 -0.003 0.000 0.277 361 V C 0.663 176.613 176.094 -0.240 0.000 1.046 361 V CA 0.106 62.270 62.300 -0.227 0.000 0.986 361 V CB 0.047 31.748 31.823 -0.203 0.000 0.989 361 V HN 1.040 nan 8.190 nan 0.000 0.475 362 H N 2.869 121.684 119.070 -0.425 0.000 2.984 362 H HA 0.676 5.230 4.556 -0.003 0.000 0.277 362 H C -1.280 173.878 175.328 -0.282 0.000 1.502 362 H CA -0.883 54.959 56.048 -0.343 0.000 1.195 362 H CB 1.682 31.293 29.762 -0.251 0.000 1.866 362 H HN 0.614 nan 8.280 nan 0.000 0.594 363 D N -1.488 118.800 120.400 -0.186 0.000 2.712 363 D HA 0.130 4.768 4.640 -0.003 0.000 0.252 363 D C 0.818 177.120 176.300 0.005 0.000 1.123 363 D CA -0.475 53.442 54.000 -0.138 0.000 1.109 363 D CB 0.827 41.638 40.800 0.019 0.000 1.313 363 D HN 0.707 nan 8.370 nan 0.000 0.629 364 E N -1.019 119.195 120.200 0.023 0.000 2.481 364 E HA 0.024 4.372 4.350 -0.003 0.000 0.195 364 E C 0.507 176.968 176.600 -0.231 0.000 1.047 364 E CA 0.441 56.772 56.400 -0.116 0.000 0.867 364 E CB -0.338 29.213 29.700 -0.247 0.000 0.858 364 E HN 0.398 nan 8.360 nan 0.000 0.513 365 F N 0.896 120.880 119.950 0.057 0.000 2.553 365 F HA 0.361 4.886 4.527 -0.004 0.000 0.282 365 F C 1.168 177.009 175.800 0.069 0.000 1.089 365 F CA -0.095 57.941 58.000 0.060 0.000 1.411 365 F CB 0.558 39.594 39.000 0.059 0.000 1.125 365 F HN -0.227 nan 8.300 nan 0.000 0.610 366 R N -0.999 119.659 120.500 0.264 0.000 2.867 366 R HA 0.637 4.975 4.340 -0.003 0.000 0.268 366 R C -0.954 175.441 176.300 0.158 0.000 1.014 366 R CA -0.662 55.545 56.100 0.178 0.000 0.946 366 R CB 2.134 32.530 30.300 0.159 0.000 1.208 366 R HN -0.152 nan 8.270 nan 0.000 0.477 367 T N -0.395 114.219 114.554 0.099 0.000 2.894 367 T HA 0.601 4.949 4.350 -0.003 0.000 0.309 367 T C -1.053 173.672 174.700 0.042 0.000 1.208 367 T CA -0.452 61.691 62.100 0.072 0.000 1.016 367 T CB 1.547 70.372 68.868 -0.071 0.000 1.192 367 T HN 0.685 nan 8.240 nan 0.000 0.491 368 A N 1.928 124.736 122.820 -0.020 0.000 2.466 368 A HA 0.748 5.066 4.320 -0.003 0.000 0.238 368 A C 0.495 177.999 177.584 -0.133 0.000 1.074 368 A CA 0.246 52.157 52.037 -0.209 0.000 0.774 368 A CB -0.376 18.218 19.000 -0.676 0.000 1.015 368 A HN 1.547 nan 8.150 nan 0.000 0.498 369 A N 0.380 123.239 122.820 0.066 0.000 2.587 369 A HA 0.681 4.999 4.320 -0.003 0.000 0.293 369 A C -1.246 176.433 177.584 0.159 0.000 1.087 369 A CA -0.431 51.664 52.037 0.096 0.000 0.692 369 A CB 1.504 20.528 19.000 0.040 0.000 1.291 369 A HN 1.429 nan 8.150 nan 0.000 0.407 370 V N 1.462 121.423 119.914 0.079 0.000 2.488 370 V HA 0.517 4.635 4.120 -0.003 0.000 0.293 370 V C -0.592 175.412 176.094 -0.150 0.000 1.027 370 V CA -0.277 62.002 62.300 -0.036 0.000 0.862 370 V CB 1.148 33.007 31.823 0.060 0.000 1.008 370 V HN 0.957 nan 8.190 nan 0.000 0.428 371 E N 2.194 122.220 120.200 -0.289 0.000 2.343 371 E HA 0.889 5.237 4.350 -0.003 0.000 0.270 371 E C -0.009 176.199 176.600 -0.654 0.000 0.895 371 E CA -0.632 55.560 56.400 -0.346 0.000 0.767 371 E CB 2.892 32.555 29.700 -0.062 0.000 1.248 371 E HN 0.899 nan 8.360 nan 0.000 0.440 372 G N 1.262 109.522 108.800 -0.900 0.000 2.349 372 G HA2 0.401 4.359 3.960 -0.003 0.000 0.294 372 G HA3 0.401 4.359 3.960 -0.003 0.000 0.294 372 G C -2.945 171.613 174.900 -0.570 0.000 1.380 372 G CA -0.766 43.650 45.100 -1.139 0.000 0.811 372 G HN 0.387 nan 8.290 nan 0.000 0.519 373 P HA 0.782 nan 4.420 nan 0.000 0.283 373 P C -1.468 175.522 177.300 -0.516 0.000 1.271 373 P CA -0.525 62.423 63.100 -0.254 0.000 0.841 373 P CB 1.641 33.436 31.700 0.158 0.000 1.122 374 F N -1.219 118.766 119.950 0.058 0.000 2.598 374 F HA 0.407 4.932 4.527 -0.004 0.000 0.327 374 F C 0.057 175.904 175.800 0.080 0.000 1.057 374 F CA -1.061 56.987 58.000 0.079 0.000 0.957 374 F CB 1.859 40.947 39.000 0.146 0.000 1.278 374 F HN -0.087 nan 8.300 nan 0.000 0.484 375 V N 1.284 121.348 119.914 0.250 0.000 2.350 375 V HA 0.477 4.595 4.120 -0.003 0.000 0.276 375 V C -0.607 175.556 176.094 0.115 0.000 1.028 375 V CA -0.315 62.074 62.300 0.147 0.000 0.860 375 V CB 1.217 33.100 31.823 0.099 0.000 0.990 375 V HN 0.785 nan 8.190 nan 0.000 0.453 376 T N 6.594 121.205 114.554 0.094 0.000 2.890 376 T HA 0.563 4.911 4.350 -0.003 0.000 0.295 376 T C -0.340 174.384 174.700 0.040 0.000 0.993 376 T CA -0.385 61.742 62.100 0.046 0.000 0.979 376 T CB 1.022 69.912 68.868 0.038 0.000 0.967 376 T HN 0.297 nan 8.240 nan 0.000 0.441 377 L N 2.314 123.550 121.223 0.022 0.000 2.421 377 L HA 0.397 4.735 4.340 -0.003 0.000 0.263 377 L C 0.319 177.198 176.870 0.015 0.000 1.122 377 L CA -0.620 54.233 54.840 0.021 0.000 0.804 377 L CB 0.374 42.442 42.059 0.014 0.000 1.150 377 L HN 0.648 nan 8.230 nan 0.000 0.457 378 D N 0.827 121.237 120.400 0.017 0.000 2.811 378 D HA -0.238 4.400 4.640 -0.003 0.000 0.231 378 D C 1.090 177.401 176.300 0.020 0.000 1.157 378 D CA 0.897 54.906 54.000 0.014 0.000 0.716 378 D CB -0.777 40.025 40.800 0.004 0.000 1.077 378 D HN 0.563 nan 8.370 nan 0.000 0.428 379 M N -0.678 118.940 119.600 0.030 0.000 2.279 379 M HA -0.167 4.311 4.480 -0.003 0.000 0.264 379 M C 2.022 178.347 176.300 0.043 0.000 1.062 379 M CA 1.318 56.641 55.300 0.038 0.000 1.099 379 M CB -0.064 32.566 32.600 0.050 0.000 1.394 379 M HN -0.071 nan 8.290 nan 0.000 0.426 380 E N 0.883 121.106 120.200 0.038 0.000 2.204 380 E HA -0.164 4.184 4.350 -0.003 0.000 0.194 380 E C 1.216 177.836 176.600 0.034 0.000 0.989 380 E CA 1.084 57.506 56.400 0.038 0.000 0.824 380 E CB -0.053 29.665 29.700 0.029 0.000 0.756 380 E HN 0.390 nan 8.360 nan 0.000 0.477 381 D N -1.035 119.381 120.400 0.026 0.000 2.348 381 D HA -0.078 4.560 4.640 -0.003 0.000 0.216 381 D C 1.285 177.606 176.300 0.034 0.000 0.970 381 D CA 0.398 54.411 54.000 0.022 0.000 0.889 381 D CB -0.161 40.644 40.800 0.008 0.000 0.912 381 D HN 0.298 nan 8.370 nan 0.000 0.524 382 c N 0.970 119.597 118.600 0.046 0.000 2.448 382 c HA 0.132 4.700 4.570 -0.003 0.000 0.280 382 c C 1.674 175.827 174.090 0.106 0.000 1.398 382 c CA -0.202 56.165 56.329 0.064 0.000 1.774 382 c CB -1.055 41.499 42.510 0.074 0.000 1.888 382 c HN 0.213 nan 8.230 nan 0.000 0.519 383 G N -1.058 107.805 108.800 0.105 0.000 2.415 383 G HA2 0.395 4.353 3.960 -0.003 0.000 0.269 383 G HA3 0.395 4.353 3.960 -0.003 0.000 0.269 383 G C -0.832 174.170 174.900 0.170 0.000 1.209 383 G CA -0.057 45.129 45.100 0.144 0.000 0.835 383 G HN 0.402 nan 8.290 nan 0.000 0.534 384 Y N 2.752 123.117 120.300 0.108 0.000 2.359 384 Y HA 0.297 4.846 4.550 -0.002 0.000 0.330 384 Y C 0.371 176.322 175.900 0.085 0.000 1.143 384 Y CA -0.464 57.708 58.100 0.118 0.000 1.318 384 Y CB 0.597 39.150 38.460 0.154 0.000 1.234 384 Y HN 0.479 nan 8.280 nan 0.000 0.522 385 N N 0.000 118.290 118.700 -0.684 0.000 1.763 385 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 385 N CA 0.000 52.734 53.050 -0.527 0.000 0.885 385 N CB 0.000 38.327 38.487 -0.266 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667