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 1uwa_1_H DATA FIRST_RESID 7 DATA SEQUENCE TKAGAGFKAG VKDYRLTYYT PDYVVRDTDI LAAFRMTPQP GVPPEECGAA DATA SEQUENCE VAAESSTGTW TTVWTDGLTS LDRYKGRCYD IEPVPGEDNQ YIAYVAYXID DATA SEQUENCE LFEEGSVTNM FTSIVGNVFG FKALRALRLE DLRIPPAYVK TFVGXPHGIQ DATA SEQUENCE VERDKLNKYG RGLLGCTIKP KLGLSAKNYG RAVYECLRGG LDFTXDDENV DATA SEQUENCE NSQPFMRWRD RFLFVAEAIY KAQAETGEVK GHYLNATAGT CEEMMKRAVX DATA SEQUENCE AKELGVPIIM HDYLTGGFTA NTSLAIYCRD NGLFLHIHRA MHAVIDRQRN DATA SEQUENCE HGIHFRVLAK ALRMSGGDHL HSGTVVGKLE GEREVTLGFV DLMRDDYVEK DATA SEQUENCE DRSRGIYFTQ DWXSMPGVMP VASGGIHVWH MPALVEIFGD DACLQFGGGT DATA SEQUENCE LGHPWGNAPG AAANRVALEA CTQARNEGRD LAREGGDVIR SAcKWSPELA DATA SEQUENCE AAcEVWKEIK FEFDTIDKL 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.700 174.700 -0.001 0.000 1.109 7 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 7 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 8 K N 1.313 121.713 120.400 -0.000 0.000 2.397 8 K HA 0.794 5.114 4.320 0.000 0.000 0.253 8 K C 0.249 176.850 176.600 0.001 0.000 0.932 8 K CA -0.744 55.543 56.287 -0.001 0.000 0.795 8 K CB 2.324 34.823 32.500 -0.002 0.000 1.159 8 K HN 0.665 nan 8.250 nan 0.000 0.424 9 A N 2.142 124.963 122.820 0.001 0.000 2.483 9 A HA 0.390 4.710 4.320 0.000 0.000 0.238 9 A C 0.586 178.173 177.584 0.005 0.000 1.070 9 A CA 0.483 52.523 52.037 0.004 0.000 0.770 9 A CB 0.279 19.282 19.000 0.005 0.000 1.008 9 A HN 0.854 nan 8.150 nan 0.000 0.497 10 G N -0.335 108.471 108.800 0.010 0.000 2.630 10 G HA2 0.535 4.496 3.960 0.000 0.000 0.223 10 G HA3 0.535 4.496 3.960 0.000 0.000 0.223 10 G C 0.461 175.370 174.900 0.015 0.000 1.434 10 G CA -0.029 45.078 45.100 0.011 0.000 1.057 10 G HN 1.614 nan 8.290 nan 0.000 0.570 11 A N -0.242 122.590 122.820 0.019 0.000 2.476 11 A HA 0.560 4.880 4.320 0.000 0.000 0.275 11 A C 0.835 178.449 177.584 0.050 0.000 1.133 11 A CA 0.470 52.524 52.037 0.028 0.000 0.797 11 A CB -0.611 18.405 19.000 0.026 0.000 1.081 11 A HN 1.107 nan 8.150 nan 0.000 0.510 12 G N 0.768 109.600 108.800 0.053 0.000 2.613 12 G HA2 0.507 4.467 3.960 0.000 0.000 0.303 12 G HA3 0.507 4.467 3.960 0.000 0.000 0.303 12 G C -0.507 174.484 174.900 0.152 0.000 1.312 12 G CA -0.685 44.468 45.100 0.089 0.000 1.036 12 G HN 0.704 nan 8.290 nan 0.000 0.513 13 F N 0.967 120.937 119.950 0.032 0.000 2.445 13 F HA 0.534 5.061 4.527 0.000 0.000 0.359 13 F C 0.176 175.991 175.800 0.024 0.000 1.101 13 F CA -1.110 56.920 58.000 0.050 0.000 1.177 13 F CB 1.096 40.151 39.000 0.092 0.000 1.110 13 F HN 0.077 nan 8.300 nan 0.000 0.522 14 K N 6.248 126.372 120.400 -0.459 0.000 2.507 14 K HA 0.549 4.869 4.320 0.000 0.000 0.253 14 K C -0.824 175.365 176.600 -0.685 0.000 0.969 14 K CA -0.507 55.450 56.287 -0.551 0.000 0.908 14 K CB 1.264 33.633 32.500 -0.219 0.000 1.127 14 K HN 0.827 nan 8.250 nan 0.000 0.437 15 A N 2.212 124.480 122.820 -0.919 0.000 2.483 15 A HA 0.585 4.905 4.320 0.000 0.000 0.238 15 A C 0.519 177.976 177.584 -0.211 0.000 1.070 15 A CA 0.958 52.712 52.037 -0.472 0.000 0.770 15 A CB 0.040 18.854 19.000 -0.311 0.000 1.008 15 A HN 0.921 nan 8.150 nan 0.000 0.497 16 G N -0.697 108.030 108.800 -0.121 0.000 2.355 16 G HA2 0.330 4.290 3.960 0.000 0.000 0.619 16 G HA3 0.330 4.290 3.960 0.000 0.000 0.619 16 G C -0.932 173.907 174.900 -0.100 0.000 1.337 16 G CA -0.445 44.600 45.100 -0.091 0.000 0.993 16 G HN 1.376 nan 8.290 nan 0.000 0.599 17 V N 1.744 121.624 119.914 -0.056 0.000 2.583 17 V HA 0.597 4.717 4.120 0.000 0.000 0.287 17 V C 0.754 176.817 176.094 -0.052 0.000 1.051 17 V CA 0.635 62.906 62.300 -0.048 0.000 1.010 17 V CB 1.087 32.950 31.823 0.067 0.000 0.988 17 V HN 1.023 nan 8.190 nan 0.000 0.478 18 K N 2.102 122.451 120.400 -0.086 0.000 2.433 18 K HA 0.601 4.921 4.320 0.000 0.000 0.252 18 K C -1.347 175.189 176.600 -0.106 0.000 1.015 18 K CA -1.083 55.164 56.287 -0.066 0.000 0.860 18 K CB 1.609 34.083 32.500 -0.044 0.000 1.359 18 K HN 0.319 nan 8.250 nan 0.000 0.452 19 D N 0.930 121.301 120.400 -0.049 0.000 2.455 19 D HA 0.026 4.666 4.640 0.000 0.000 0.241 19 D C 0.617 176.927 176.300 0.015 0.000 1.138 19 D CA 0.218 54.205 54.000 -0.020 0.000 0.877 19 D CB 0.208 41.029 40.800 0.034 0.000 1.187 19 D HN 0.436 nan 8.370 nan 0.000 0.451 20 Y N 1.402 121.758 120.300 0.094 0.000 2.256 20 Y HA -0.217 4.333 4.550 0.000 0.000 0.288 20 Y C 2.403 178.426 175.900 0.205 0.000 1.155 20 Y CA 1.209 59.404 58.100 0.157 0.000 1.203 20 Y CB -0.277 38.208 38.460 0.042 0.000 0.980 20 Y HN 0.465 nan 8.280 nan 0.000 0.530 21 R N 0.490 121.154 120.500 0.273 0.000 2.193 21 R HA -0.142 4.199 4.340 0.000 0.000 0.229 21 R C 1.657 178.074 176.300 0.196 0.000 1.110 21 R CA 1.580 57.815 56.100 0.226 0.000 0.988 21 R CB -1.053 29.318 30.300 0.118 0.000 0.871 21 R HN 0.366 nan 8.270 nan 0.000 0.458 22 L N 0.712 122.017 121.223 0.137 0.000 2.191 22 L HA -0.073 4.267 4.340 0.000 0.000 0.212 22 L C 1.500 178.386 176.870 0.025 0.000 1.103 22 L CA 1.459 56.343 54.840 0.073 0.000 0.769 22 L CB -0.144 41.941 42.059 0.043 0.000 0.908 22 L HN 0.325 nan 8.230 nan 0.000 0.438 23 T N -3.205 111.360 114.554 0.018 0.000 3.019 23 T HA 0.054 4.404 4.350 0.000 0.000 0.247 23 T C 0.961 175.454 174.700 -0.344 0.000 0.992 23 T CA 0.227 62.192 62.100 -0.226 0.000 1.036 23 T CB 0.167 68.796 68.868 -0.399 0.000 1.063 23 T HN 0.118 nan 8.240 nan 0.000 0.476 24 Y N -0.260 120.085 120.300 0.075 0.000 2.467 24 Y HA 0.419 4.969 4.550 0.000 0.000 0.250 24 Y C -0.020 175.934 175.900 0.090 0.000 1.155 24 Y CA -1.101 57.027 58.100 0.048 0.000 1.249 24 Y CB 0.462 38.947 38.460 0.043 0.000 1.146 24 Y HN 0.167 nan 8.280 nan 0.000 0.524 25 Y N 2.215 122.566 120.300 0.085 0.000 2.385 25 Y HA 0.428 4.978 4.550 0.000 0.000 0.341 25 Y C -0.049 175.871 175.900 0.033 0.000 0.965 25 Y CA -1.523 56.607 58.100 0.049 0.000 1.180 25 Y CB 0.740 39.223 38.460 0.039 0.000 1.139 25 Y HN 0.035 nan 8.280 nan 0.000 0.502 26 T N 5.625 119.985 114.554 -0.323 0.000 3.317 26 T HA 0.272 4.622 4.350 0.000 0.000 0.361 26 T C -2.376 172.167 174.700 -0.261 0.000 1.499 26 T CA -1.730 60.209 62.100 -0.267 0.000 1.529 26 T CB 1.075 69.867 68.868 -0.127 0.000 0.997 26 T HN 0.463 nan 8.240 nan 0.000 0.624 27 P HA 0.056 nan 4.420 nan 0.000 0.230 27 P C 0.212 177.474 177.300 -0.063 0.000 1.158 27 P CA 0.707 63.628 63.100 -0.299 0.000 0.769 27 P CB 0.257 31.724 31.700 -0.389 0.000 0.807 28 D N -1.938 118.434 120.400 -0.047 0.000 2.369 28 D HA 0.008 4.648 4.640 0.000 0.000 0.211 28 D C 0.374 176.697 176.300 0.039 0.000 1.077 28 D CA -0.327 53.672 54.000 -0.002 0.000 0.842 28 D CB -0.448 40.340 40.800 -0.019 0.000 0.947 28 D HN 0.178 nan 8.370 nan 0.000 0.509 29 Y N 1.881 122.143 120.300 -0.063 0.000 2.526 29 Y HA 0.108 4.658 4.550 0.000 0.000 0.330 29 Y C -0.122 175.709 175.900 -0.115 0.000 1.156 29 Y CA -0.211 57.840 58.100 -0.081 0.000 1.419 29 Y CB 0.599 39.016 38.460 -0.072 0.000 1.250 29 Y HN -0.334 nan 8.280 nan 0.000 0.540 30 V N 8.578 128.071 119.914 -0.701 0.000 2.364 30 V HA 0.193 4.313 4.120 0.000 0.000 0.272 30 V C -0.235 175.206 176.094 -1.087 0.000 1.036 30 V CA -0.772 61.133 62.300 -0.658 0.000 0.880 30 V CB 0.673 32.267 31.823 -0.382 0.000 0.991 30 V HN 0.738 nan 8.190 nan 0.000 0.460 31 V N 4.331 123.748 119.914 -0.828 0.000 2.763 31 V HA 0.379 4.499 4.120 0.000 0.000 0.306 31 V C 0.385 176.236 176.094 -0.405 0.000 1.059 31 V CA -0.484 61.418 62.300 -0.663 0.000 1.138 31 V CB 0.133 31.649 31.823 -0.510 0.000 0.940 31 V HN 0.856 nan 8.190 nan 0.000 0.489 32 R N 2.830 123.183 120.500 -0.245 0.000 2.500 32 R HA 0.386 4.726 4.340 0.000 0.000 0.277 32 R C 0.459 176.704 176.300 -0.092 0.000 1.026 32 R CA -0.467 55.552 56.100 -0.135 0.000 1.058 32 R CB 0.496 30.764 30.300 -0.054 0.000 1.078 32 R HN 0.743 nan 8.270 nan 0.000 0.509 33 D N 0.324 120.683 120.400 -0.068 0.000 2.371 33 D HA -0.094 4.546 4.640 0.000 0.000 0.221 33 D C 1.160 177.444 176.300 -0.027 0.000 0.986 33 D CA 1.312 55.283 54.000 -0.048 0.000 0.899 33 D CB 0.118 40.899 40.800 -0.032 0.000 0.902 33 D HN 0.662 nan 8.370 nan 0.000 0.530 34 T N -2.741 111.806 114.554 -0.012 0.000 3.069 34 T HA 0.051 4.401 4.350 0.000 0.000 0.252 34 T C 0.477 175.187 174.700 0.018 0.000 1.053 34 T CA -0.544 61.565 62.100 0.014 0.000 0.964 34 T CB 0.424 69.313 68.868 0.035 0.000 1.005 34 T HN -0.247 nan 8.240 nan 0.000 0.532 35 D N 1.671 122.076 120.400 0.008 0.000 2.372 35 D HA 0.351 4.991 4.640 0.000 0.000 0.243 35 D C -0.183 176.111 176.300 -0.009 0.000 1.121 35 D CA -0.466 53.560 54.000 0.042 0.000 0.898 35 D CB 0.751 41.581 40.800 0.051 0.000 1.202 35 D HN 0.179 nan 8.370 nan 0.000 0.428 36 I N 1.902 122.496 120.570 0.040 0.000 2.371 36 I HA 0.145 4.315 4.170 0.000 0.000 0.290 36 I C 0.002 176.158 176.117 0.064 0.000 1.028 36 I CA -0.139 61.127 61.300 -0.057 0.000 1.345 36 I CB 0.561 38.413 38.000 -0.246 0.000 1.407 36 I HN 0.054 nan 8.210 nan 0.000 0.501 37 L N 6.144 127.272 121.223 -0.159 0.000 2.329 37 L HA 0.864 5.205 4.340 0.000 0.000 0.279 37 L C -0.061 176.698 176.870 -0.185 0.000 1.014 37 L CA -0.790 53.945 54.840 -0.175 0.000 0.814 37 L CB 1.541 43.275 42.059 -0.542 0.000 1.257 37 L HN 0.648 nan 8.230 nan 0.000 0.424 38 A N 2.136 125.044 122.820 0.147 0.000 2.350 38 A HA 0.877 5.197 4.320 0.000 0.000 0.324 38 A C -0.554 177.106 177.584 0.127 0.000 1.118 38 A CA -0.546 51.533 52.037 0.070 0.000 0.783 38 A CB 1.652 20.642 19.000 -0.016 0.000 1.236 38 A HN 0.763 nan 8.150 nan 0.000 0.457 39 A N 1.876 124.642 122.820 -0.090 0.000 2.267 39 A HA 0.709 5.029 4.320 0.000 0.000 0.315 39 A C -1.144 176.105 177.584 -0.558 0.000 1.297 39 A CA -0.278 51.483 52.037 -0.459 0.000 0.865 39 A CB -0.185 18.383 19.000 -0.720 0.000 1.165 39 A HN 0.612 nan 8.150 nan 0.000 0.513 40 F N 1.519 121.279 119.950 -0.317 0.000 2.427 40 F HA 0.465 4.992 4.527 0.000 0.000 0.346 40 F C 0.933 176.594 175.800 -0.231 0.000 1.120 40 F CA -0.342 57.511 58.000 -0.245 0.000 1.033 40 F CB 1.620 40.485 39.000 -0.225 0.000 1.126 40 F HN 0.604 nan 8.300 nan 0.000 0.462 41 R N 5.424 125.922 120.500 -0.003 0.000 2.216 41 R HA 0.444 4.784 4.340 0.000 0.000 0.332 41 R C -0.904 175.412 176.300 0.027 0.000 1.056 41 R CA -0.242 55.863 56.100 0.009 0.000 0.901 41 R CB 0.523 30.827 30.300 0.008 0.000 1.039 41 R HN 0.861 nan 8.270 nan 0.000 0.456 42 M N 3.922 123.547 119.600 0.042 0.000 2.321 42 M HA 0.307 4.787 4.480 0.000 0.000 0.315 42 M C -1.401 174.951 176.300 0.086 0.000 1.052 42 M CA -0.311 54.998 55.300 0.016 0.000 0.936 42 M CB 2.355 34.939 32.600 -0.026 0.000 1.639 42 M HN 0.452 nan 8.290 nan 0.000 0.433 43 T N 6.233 120.822 114.554 0.059 0.000 2.963 43 T HA 0.482 4.832 4.350 0.000 0.000 0.343 43 T C -2.664 172.076 174.700 0.066 0.000 1.146 43 T CA -1.119 61.031 62.100 0.083 0.000 1.016 43 T CB 0.783 69.691 68.868 0.065 0.000 1.046 43 T HN 0.443 nan 8.240 nan 0.000 0.496 44 P HA 0.182 nan 4.420 nan 0.000 0.274 44 P C 0.039 177.365 177.300 0.044 0.000 1.237 44 P CA -0.683 62.440 63.100 0.038 0.000 0.793 44 P CB 0.585 32.297 31.700 0.020 0.000 0.977 45 Q N 2.037 121.855 119.800 0.030 0.000 2.421 45 Q HA 0.165 4.505 4.340 0.000 0.000 0.255 45 Q C -1.914 174.103 176.000 0.029 0.000 1.013 45 Q CA -1.368 54.453 55.803 0.030 0.000 0.895 45 Q CB -0.537 28.218 28.738 0.028 0.000 1.271 45 Q HN 0.360 nan 8.270 nan 0.000 0.460 46 P HA -0.059 nan 4.420 nan 0.000 0.264 46 P C 0.510 177.822 177.300 0.019 0.000 1.183 46 P CA 0.858 63.974 63.100 0.026 0.000 0.763 46 P CB 0.317 32.029 31.700 0.022 0.000 0.807 47 G N 1.219 110.029 108.800 0.016 0.000 2.179 47 G HA2 -0.192 3.768 3.960 0.000 0.000 0.260 47 G HA3 -0.192 3.768 3.960 0.000 0.000 0.260 47 G C -0.136 174.766 174.900 0.004 0.000 0.977 47 G CA -0.052 45.054 45.100 0.010 0.000 0.641 47 G HN 0.548 nan 8.290 nan 0.000 0.533 48 V N 2.108 122.022 119.914 -0.001 0.000 2.357 48 V HA 0.474 4.595 4.120 0.000 0.000 0.284 48 V C -1.707 174.353 176.094 -0.057 0.000 1.018 48 V CA -1.700 60.589 62.300 -0.017 0.000 0.841 48 V CB 1.605 33.423 31.823 -0.008 0.000 0.991 48 V HN 0.124 nan 8.190 nan 0.000 0.437 49 P HA 0.200 nan 4.420 nan 0.000 0.268 49 P C -2.089 175.066 177.300 -0.241 0.000 1.205 49 P CA -1.285 61.730 63.100 -0.143 0.000 0.771 49 P CB 0.283 31.907 31.700 -0.127 0.000 0.858 50 P HA -0.188 nan 4.420 nan 0.000 0.216 50 P C 1.105 178.129 177.300 -0.460 0.000 1.150 50 P CA 1.474 64.223 63.100 -0.583 0.000 0.837 50 P CB 0.066 31.108 31.700 -1.096 0.000 0.786 51 E N -0.498 119.412 120.200 -0.484 0.000 2.077 51 E HA -0.218 4.132 4.350 0.000 0.000 0.193 51 E C 2.029 178.382 176.600 -0.411 0.000 0.989 51 E CA 1.240 57.238 56.400 -0.670 0.000 0.800 51 E CB -0.541 28.661 29.700 -0.830 0.000 0.746 51 E HN 0.263 nan 8.360 nan 0.000 0.452 52 E N -0.176 119.876 120.200 -0.245 0.000 2.158 52 E HA -0.092 4.258 4.350 0.000 0.000 0.191 52 E C 1.806 178.336 176.600 -0.118 0.000 0.982 52 E CA 0.724 57.065 56.400 -0.098 0.000 0.823 52 E CB -0.462 29.220 29.700 -0.032 0.000 0.766 52 E HN 0.269 nan 8.360 nan 0.000 0.468 53 C N -0.386 118.805 119.300 -0.182 0.000 2.453 53 C HA 0.065 4.525 4.460 0.000 0.000 0.277 53 C C 2.652 177.468 174.990 -0.290 0.000 1.262 53 C CA 1.375 60.262 59.018 -0.219 0.000 1.718 53 C CB -1.325 26.297 27.740 -0.197 0.000 2.031 53 C HN 0.654 nan 8.230 nan 0.000 0.480 54 G N -0.229 108.413 108.800 -0.262 0.000 2.418 54 G HA2 -0.038 3.922 3.960 0.000 0.000 0.217 54 G HA3 -0.038 3.922 3.960 0.000 0.000 0.217 54 G C 1.923 176.699 174.900 -0.207 0.000 1.158 54 G CA 1.028 45.990 45.100 -0.230 0.000 0.771 54 G HN 0.696 nan 8.290 nan 0.000 0.545 55 A N 1.075 123.810 122.820 -0.142 0.000 1.930 55 A HA 0.313 4.633 4.320 0.000 0.000 0.217 55 A C 2.783 180.168 177.584 -0.332 0.000 1.175 55 A CA 2.100 54.108 52.037 -0.048 0.000 0.627 55 A CB -0.655 18.424 19.000 0.131 0.000 0.815 55 A HN 0.710 nan 8.150 nan 0.000 0.443 56 A N -0.521 121.964 122.820 -0.557 0.000 1.873 56 A HA 0.016 4.336 4.320 0.000 0.000 0.215 56 A C 2.230 179.196 177.584 -1.030 0.000 1.186 56 A CA 1.722 53.033 52.037 -1.209 0.000 0.616 56 A CB -0.946 17.476 19.000 -0.964 0.000 0.823 56 A HN 0.358 nan 8.150 nan 0.000 0.442 57 V N -0.021 119.440 119.914 -0.755 0.000 2.295 57 V HA -0.275 3.845 4.120 0.000 0.000 0.246 57 V C 3.088 178.865 176.094 -0.528 0.000 1.049 57 V CA 2.051 63.916 62.300 -0.725 0.000 1.024 57 V CB -1.287 30.054 31.823 -0.803 0.000 0.648 57 V HN 0.621 nan 8.190 nan 0.000 0.447 58 A N -0.162 122.420 122.820 -0.398 0.000 1.908 58 A HA -0.170 4.150 4.320 0.000 0.000 0.218 58 A C 2.397 179.791 177.584 -0.317 0.000 1.181 58 A CA 2.363 54.256 52.037 -0.241 0.000 0.627 58 A CB -0.775 18.160 19.000 -0.107 0.000 0.818 58 A HN 0.594 nan 8.150 nan 0.000 0.445 59 A N -0.651 121.762 122.820 -0.679 0.000 1.873 59 A HA -0.090 4.230 4.320 0.000 0.000 0.215 59 A C 1.846 179.107 177.584 -0.538 0.000 1.186 59 A CA 1.425 52.794 52.037 -1.114 0.000 0.616 59 A CB -0.336 17.834 19.000 -1.384 0.000 0.823 59 A HN 0.478 nan 8.150 nan 0.000 0.442 60 E N 0.354 120.256 120.200 -0.496 0.000 2.489 60 E HA -0.010 4.340 4.350 0.000 0.000 0.193 60 E C 1.152 177.674 176.600 -0.129 0.000 1.057 60 E CA 0.775 57.018 56.400 -0.262 0.000 0.866 60 E CB 0.016 29.510 29.700 -0.345 0.000 0.916 60 E HN 0.689 nan 8.360 nan 0.000 0.500 61 S N -0.817 114.818 115.700 -0.107 0.000 2.568 61 S HA 0.139 4.609 4.470 0.000 0.000 0.232 61 S C 1.299 175.968 174.600 0.114 0.000 0.975 61 S CA 0.214 58.440 58.200 0.044 0.000 0.949 61 S CB 0.317 63.602 63.200 0.142 0.000 0.829 61 S HN 0.137 nan 8.310 nan 0.000 0.479 62 S N 1.357 117.093 115.700 0.061 0.000 4.567 62 S HA 0.169 4.639 4.470 0.000 0.000 0.167 62 S C 1.314 175.938 174.600 0.039 0.000 1.007 62 S CA 0.600 58.854 58.200 0.090 0.000 1.212 62 S CB -0.204 63.119 63.200 0.204 0.000 1.741 62 S HN 0.548 nan 8.310 nan 0.000 0.689 63 T N -1.026 113.574 114.554 0.076 0.000 2.986 63 T HA 0.504 4.854 4.350 0.000 0.000 0.264 63 T C 0.727 175.484 174.700 0.095 0.000 0.964 63 T CA 0.385 62.540 62.100 0.091 0.000 0.895 63 T CB 0.292 69.262 68.868 0.170 0.000 1.163 63 T HN 0.761 nan 8.240 nan 0.000 0.517 64 G N 0.200 109.021 108.800 0.037 0.000 2.441 64 G HA2 0.583 4.543 3.960 0.000 0.000 0.334 64 G HA3 0.583 4.543 3.960 0.000 0.000 0.334 64 G C -0.926 174.030 174.900 0.093 0.000 1.161 64 G CA -0.344 44.802 45.100 0.077 0.000 0.935 64 G HN 0.249 nan 8.290 nan 0.000 0.488 65 T N -0.960 113.676 114.554 0.135 0.000 2.676 65 T HA 0.428 4.778 4.350 0.000 0.000 0.269 65 T C 0.710 175.538 174.700 0.214 0.000 0.952 65 T CA -0.494 61.729 62.100 0.206 0.000 1.040 65 T CB 0.794 69.737 68.868 0.125 0.000 1.352 65 T HN 0.679 nan 8.240 nan 0.000 0.554 66 W N 0.685 122.076 121.300 0.152 0.000 2.800 66 W HA 0.297 4.957 4.660 0.000 0.000 0.249 66 W C 0.308 176.800 176.519 -0.044 0.000 1.294 66 W CA 0.382 57.773 57.345 0.076 0.000 1.402 66 W CB -0.966 28.563 29.460 0.115 0.000 1.126 66 W HN 0.536 nan 8.180 nan 0.000 0.652 67 T N 0.741 114.854 114.554 -0.735 0.000 2.864 67 T HA 0.340 4.690 4.350 0.000 0.000 0.299 67 T C -0.493 173.983 174.700 -0.375 0.000 1.166 67 T CA -0.303 61.380 62.100 -0.694 0.000 1.007 67 T CB 1.898 69.963 68.868 -1.338 0.000 1.219 67 T HN -0.227 nan 8.240 nan 0.000 0.506 68 T N 2.398 116.839 114.554 -0.187 0.000 2.851 68 T HA 0.488 4.838 4.350 0.000 0.000 0.298 68 T C 0.110 174.867 174.700 0.096 0.000 0.977 68 T CA -0.359 61.738 62.100 -0.005 0.000 1.126 68 T CB 0.300 69.209 68.868 0.067 0.000 0.916 68 T HN 0.680 nan 8.240 nan 0.000 0.529 69 V N 3.004 122.942 119.914 0.040 0.000 2.581 69 V HA 0.505 4.625 4.120 0.000 0.000 0.303 69 V C 1.111 177.072 176.094 -0.221 0.000 1.041 69 V CA -1.136 61.109 62.300 -0.093 0.000 0.907 69 V CB 1.401 33.084 31.823 -0.233 0.000 0.994 69 V HN 1.057 nan 8.190 nan 0.000 0.442 70 W N 2.445 123.314 121.300 -0.719 0.000 2.467 70 W HA -0.080 4.580 4.660 0.000 0.000 0.275 70 W C 1.412 177.687 176.519 -0.405 0.000 1.239 70 W CA 1.394 58.138 57.345 -1.002 0.000 1.266 70 W CB -1.631 26.899 29.460 -1.550 0.000 1.112 70 W HN 0.746 nan 8.180 nan 0.000 0.576 71 T N -0.909 113.030 114.554 -1.027 0.000 2.977 71 T HA -0.205 4.145 4.350 0.000 0.000 0.271 71 T C 1.103 175.590 174.700 -0.356 0.000 1.105 71 T CA 1.529 63.078 62.100 -0.919 0.000 1.116 71 T CB -0.607 67.626 68.868 -1.057 0.000 0.878 71 T HN -0.080 nan 8.240 nan 0.000 0.509 72 D N 2.100 122.365 120.400 -0.226 0.000 2.158 72 D HA -0.066 4.574 4.640 0.000 0.000 0.197 72 D C 2.311 178.594 176.300 -0.027 0.000 0.995 72 D CA 1.476 55.425 54.000 -0.085 0.000 0.846 72 D CB -0.879 39.907 40.800 -0.023 0.000 0.941 72 D HN 0.610 nan 8.370 nan 0.000 0.456 73 G N -0.042 108.762 108.800 0.007 0.000 2.534 73 G HA2 -0.110 3.850 3.960 0.000 0.000 0.217 73 G HA3 -0.110 3.850 3.960 0.000 0.000 0.217 73 G C 1.618 176.550 174.900 0.053 0.000 1.128 73 G CA -0.039 45.096 45.100 0.057 0.000 0.784 73 G HN 0.272 nan 8.290 nan 0.000 0.542 74 L N -0.215 121.025 121.223 0.027 0.000 2.395 74 L HA 0.139 4.479 4.340 0.000 0.000 0.218 74 L C 1.795 178.677 176.870 0.020 0.000 1.130 74 L CA 0.600 55.457 54.840 0.028 0.000 0.826 74 L CB -0.038 42.020 42.059 -0.002 0.000 0.941 74 L HN 0.251 nan 8.230 nan 0.000 0.451 75 T N -2.533 112.031 114.554 0.018 0.000 2.678 75 T HA 0.279 4.629 4.350 0.000 0.000 0.260 75 T C -0.418 174.334 174.700 0.087 0.000 0.932 75 T CA -0.443 61.697 62.100 0.066 0.000 1.043 75 T CB 1.926 70.824 68.868 0.051 0.000 1.413 75 T HN -0.129 nan 8.240 nan 0.000 0.568 76 S N 1.475 117.267 115.700 0.153 0.000 2.622 76 S HA 0.371 4.841 4.470 0.000 0.000 0.283 76 S C 0.873 175.526 174.600 0.088 0.000 1.197 76 S CA -0.694 57.548 58.200 0.072 0.000 1.146 76 S CB 0.263 63.461 63.200 -0.004 0.000 1.007 76 S HN 0.568 nan 8.310 nan 0.000 0.478 77 L N 4.095 125.350 121.223 0.053 0.000 2.043 77 L HA -0.054 4.287 4.340 0.000 0.000 0.212 77 L C 1.846 178.691 176.870 -0.042 0.000 1.075 77 L CA 1.979 56.838 54.840 0.031 0.000 0.752 77 L CB -0.521 41.521 42.059 -0.028 0.000 0.891 77 L HN 0.602 nan 8.230 nan 0.000 0.432 78 D N -1.094 119.257 120.400 -0.082 0.000 2.158 78 D HA -0.240 4.400 4.640 0.000 0.000 0.197 78 D C 2.336 178.544 176.300 -0.153 0.000 0.995 78 D CA 1.108 55.037 54.000 -0.119 0.000 0.846 78 D CB -0.087 40.657 40.800 -0.094 0.000 0.941 78 D HN 0.321 nan 8.370 nan 0.000 0.456 79 R N -0.963 119.407 120.500 -0.217 0.000 2.119 79 R HA -0.100 4.240 4.340 0.000 0.000 0.222 79 R C 1.431 177.451 176.300 -0.468 0.000 1.088 79 R CA 0.968 56.822 56.100 -0.410 0.000 0.984 79 R CB 0.072 29.975 30.300 -0.663 0.000 0.884 79 R HN 0.225 nan 8.270 nan 0.000 0.447 80 Y N 0.515 120.794 120.300 -0.035 0.000 2.498 80 Y HA 0.142 4.692 4.550 0.000 0.000 0.259 80 Y C 0.192 176.087 175.900 -0.009 0.000 1.086 80 Y CA -0.233 57.852 58.100 -0.025 0.000 1.287 80 Y CB 0.161 38.605 38.460 -0.027 0.000 1.146 80 Y HN -0.073 nan 8.280 nan 0.000 0.523 81 K N 1.334 121.795 120.400 0.102 0.000 2.436 81 K HA 0.290 4.610 4.320 0.000 0.000 0.275 81 K C 0.606 177.247 176.600 0.068 0.000 0.999 81 K CA 0.152 56.513 56.287 0.124 0.000 0.980 81 K CB 0.570 33.063 32.500 -0.012 0.000 0.919 81 K HN 0.143 nan 8.250 nan 0.000 0.484 82 G N 2.489 111.370 108.800 0.136 0.000 2.527 82 G HA2 0.224 4.184 3.960 0.000 0.000 0.248 82 G HA3 0.224 4.184 3.960 0.000 0.000 0.248 82 G C -0.811 174.069 174.900 -0.032 0.000 1.231 82 G CA -0.872 44.195 45.100 -0.055 0.000 0.838 82 G HN 0.651 nan 8.290 nan 0.000 0.570 83 R N 0.194 120.602 120.500 -0.153 0.000 2.502 83 R HA 0.278 4.618 4.340 0.000 0.000 0.300 83 R C -0.966 175.368 176.300 0.057 0.000 0.984 83 R CA -0.616 55.433 56.100 -0.085 0.000 0.882 83 R CB 1.765 31.858 30.300 -0.345 0.000 1.180 83 R HN 0.535 nan 8.270 nan 0.000 0.444 84 C N 5.423 124.784 119.300 0.102 0.000 2.520 84 C HA 0.194 4.654 4.460 0.000 0.000 0.369 84 C C 1.063 176.169 174.990 0.192 0.000 1.244 84 C CA -0.433 58.669 59.018 0.141 0.000 1.677 84 C CB -1.200 26.643 27.740 0.171 0.000 2.324 84 C HN 0.985 nan 8.230 nan 0.000 0.557 85 Y N 1.986 122.376 120.300 0.150 0.000 2.449 85 Y HA 0.526 5.076 4.550 0.000 0.000 0.254 85 Y C 0.242 176.217 175.900 0.125 0.000 1.140 85 Y CA -0.386 57.778 58.100 0.106 0.000 1.272 85 Y CB -0.010 38.569 38.460 0.198 0.000 1.114 85 Y HN 0.531 nan 8.280 nan 0.000 0.525 86 D N 0.396 120.743 120.400 -0.088 0.000 2.769 86 D HA 0.451 5.091 4.640 0.000 0.000 0.219 86 D C -1.729 174.679 176.300 0.180 0.000 1.245 86 D CA -0.386 53.631 54.000 0.028 0.000 0.801 86 D CB 1.829 42.534 40.800 -0.159 0.000 1.598 86 D HN 0.166 nan 8.370 nan 0.000 0.485 87 I N 2.214 122.912 120.570 0.213 0.000 2.468 87 I HA 0.294 4.464 4.170 0.000 0.000 0.285 87 I C -0.347 175.907 176.117 0.228 0.000 1.039 87 I CA -0.612 60.812 61.300 0.208 0.000 1.074 87 I CB 2.014 40.066 38.000 0.086 0.000 1.228 87 I HN 0.163 nan 8.210 nan 0.000 0.436 88 E N 7.740 128.108 120.200 0.280 0.000 2.175 88 E HA 0.368 4.718 4.350 0.000 0.000 0.278 88 E C -2.375 174.365 176.600 0.232 0.000 0.969 88 E CA -1.812 54.729 56.400 0.234 0.000 0.796 88 E CB 1.480 31.326 29.700 0.244 0.000 1.104 88 E HN 0.262 nan 8.360 nan 0.000 0.395 89 P HA 0.032 nan 4.420 nan 0.000 0.274 89 P C -0.540 176.738 177.300 -0.038 0.000 1.231 89 P CA -0.277 62.842 63.100 0.031 0.000 0.790 89 P CB 0.858 32.578 31.700 0.033 0.000 0.951 90 V N 4.763 124.591 119.914 -0.143 0.000 2.383 90 V HA 0.218 4.338 4.120 0.000 0.000 0.275 90 V C -1.783 174.266 176.094 -0.076 0.000 1.036 90 V CA -1.827 60.425 62.300 -0.080 0.000 0.889 90 V CB 0.740 32.514 31.823 -0.080 0.000 0.985 90 V HN 0.573 nan 8.190 nan 0.000 0.459 91 P HA 0.217 nan 4.420 nan 0.000 0.267 91 P C 0.855 178.135 177.300 -0.032 0.000 1.209 91 P CA 0.927 64.007 63.100 -0.033 0.000 0.763 91 P CB 0.969 32.656 31.700 -0.022 0.000 0.816 92 G N 1.814 110.594 108.800 -0.033 0.000 2.176 92 G HA2 -0.154 3.806 3.960 0.000 0.000 0.232 92 G HA3 -0.154 3.806 3.960 0.000 0.000 0.232 92 G C -0.165 174.713 174.900 -0.036 0.000 0.986 92 G CA -0.298 44.786 45.100 -0.026 0.000 0.643 92 G HN 0.566 nan 8.290 nan 0.000 0.522 93 E N 0.287 120.450 120.200 -0.062 0.000 2.234 93 E HA 0.424 4.774 4.350 0.000 0.000 0.266 93 E C -0.097 176.431 176.600 -0.121 0.000 0.877 93 E CA -0.330 56.020 56.400 -0.083 0.000 0.758 93 E CB 1.504 31.145 29.700 -0.099 0.000 1.170 93 E HN 0.270 nan 8.360 nan 0.000 0.415 94 D N 1.001 121.347 120.400 -0.090 0.000 2.249 94 D HA -0.085 4.555 4.640 0.000 0.000 0.205 94 D C 0.823 177.053 176.300 -0.117 0.000 0.962 94 D CA 0.608 54.560 54.000 -0.081 0.000 0.860 94 D CB 0.236 41.017 40.800 -0.033 0.000 0.955 94 D HN 0.168 nan 8.370 nan 0.000 0.505 95 N N -0.179 118.439 118.700 -0.137 0.000 2.466 95 N HA 0.094 4.834 4.740 0.000 0.000 0.272 95 N C -1.305 174.119 175.510 -0.145 0.000 1.455 95 N CA -0.102 52.894 53.050 -0.089 0.000 0.875 95 N CB 0.437 38.936 38.487 0.020 0.000 1.372 95 N HN -0.048 nan 8.380 nan 0.000 0.492 96 Q N 0.313 119.888 119.800 -0.375 0.000 2.353 96 Q HA 0.418 4.758 4.340 0.000 0.000 0.268 96 Q C -1.506 174.160 176.000 -0.557 0.000 1.045 96 Q CA -0.682 54.961 55.803 -0.268 0.000 0.811 96 Q CB 1.933 30.594 28.738 -0.129 0.000 1.305 96 Q HN 0.229 nan 8.270 nan 0.000 0.447 97 Y N 0.962 121.260 120.300 -0.004 0.000 2.524 97 Y HA 0.423 4.973 4.550 0.000 0.000 0.347 97 Y C -0.388 175.505 175.900 -0.012 0.000 1.005 97 Y CA -1.111 56.988 58.100 -0.001 0.000 1.025 97 Y CB 1.407 39.858 38.460 -0.015 0.000 1.275 97 Y HN 0.417 nan 8.280 nan 0.000 0.460 98 I N 2.713 123.372 120.570 0.149 0.000 2.297 98 I HA 0.445 4.615 4.170 0.000 0.000 0.291 98 I C 0.095 176.199 176.117 -0.023 0.000 1.033 98 I CA -0.638 60.666 61.300 0.006 0.000 1.253 98 I CB 0.352 38.344 38.000 -0.013 0.000 1.396 98 I HN 0.695 nan 8.210 nan 0.000 0.476 99 A N 7.513 130.289 122.820 -0.075 0.000 2.276 99 A HA 0.633 4.953 4.320 0.000 0.000 0.316 99 A C -1.169 176.340 177.584 -0.125 0.000 1.229 99 A CA -0.374 51.644 52.037 -0.033 0.000 0.851 99 A CB 0.309 19.294 19.000 -0.023 0.000 1.165 99 A HN 0.529 nan 8.150 nan 0.000 0.513 100 Y N 1.592 121.837 120.300 -0.092 0.000 2.328 100 Y HA 0.487 5.037 4.550 0.000 0.000 0.337 100 Y C 0.120 175.859 175.900 -0.268 0.000 1.008 100 Y CA -0.378 57.594 58.100 -0.214 0.000 1.129 100 Y CB 1.815 39.915 38.460 -0.599 0.000 1.185 100 Y HN 0.385 nan 8.280 nan 0.000 0.476 101 V N 3.067 123.090 119.914 0.182 0.000 2.540 101 V HA 0.776 4.896 4.120 0.000 0.000 0.302 101 V C -0.390 175.819 176.094 0.193 0.000 1.035 101 V CA -1.084 61.291 62.300 0.126 0.000 0.873 101 V CB 1.662 33.492 31.823 0.011 0.000 0.992 101 V HN 0.849 nan 8.190 nan 0.000 0.428 102 A N 4.405 127.321 122.820 0.159 0.000 2.288 102 A HA 0.870 5.190 4.320 0.000 0.000 0.320 102 A C -1.248 176.232 177.584 -0.174 0.000 1.217 102 A CA -0.290 51.794 52.037 0.078 0.000 0.840 102 A CB 0.465 19.559 19.000 0.156 0.000 1.179 102 A HN 0.718 nan 8.150 nan 0.000 0.504 106 D N 1.674 122.161 120.400 0.144 0.000 2.265 106 D HA -0.084 4.556 4.640 0.000 0.000 0.208 106 D C 2.023 178.357 176.300 0.057 0.000 0.977 106 D CA 1.358 55.444 54.000 0.143 0.000 0.871 106 D CB -0.015 40.927 40.800 0.238 0.000 0.925 106 D HN 0.437 nan 8.370 nan 0.000 0.485 107 L N -0.896 120.271 121.223 -0.093 0.000 2.376 107 L HA -0.005 4.336 4.340 0.000 0.000 0.219 107 L C 0.175 176.705 176.870 -0.567 0.000 1.133 107 L CA 0.315 54.906 54.840 -0.416 0.000 0.816 107 L CB -0.160 41.478 42.059 -0.702 0.000 0.933 107 L HN -0.097 nan 8.230 nan 0.000 0.449 108 F N -0.375 119.535 119.950 -0.066 0.000 2.480 108 F HA 0.299 4.826 4.527 0.000 0.000 0.329 108 F C 0.631 176.462 175.800 0.052 0.000 1.091 108 F CA -1.145 56.810 58.000 -0.074 0.000 0.972 108 F CB 1.073 39.855 39.000 -0.363 0.000 1.150 108 F HN -0.185 nan 8.300 nan 0.000 0.467 109 E N 2.000 122.364 120.200 0.274 0.000 2.290 109 E HA 0.120 4.470 4.350 0.000 0.000 0.277 109 E C -0.751 175.992 176.600 0.239 0.000 1.035 109 E CA -0.561 55.953 56.400 0.190 0.000 0.873 109 E CB 0.524 30.290 29.700 0.111 0.000 1.029 109 E HN 0.504 nan 8.360 nan 0.000 0.419 110 E N 2.748 123.032 120.200 0.140 0.000 2.529 110 E HA 0.120 4.470 4.350 0.000 0.000 0.259 110 E C 0.935 177.323 176.600 -0.354 0.000 0.966 110 E CA 1.460 57.841 56.400 -0.032 0.000 0.937 110 E CB 0.420 30.095 29.700 -0.041 0.000 0.923 110 E HN 0.825 nan 8.360 nan 0.000 0.468 111 G N 2.575 110.753 108.800 -1.037 0.000 2.162 111 G HA2 -0.326 3.634 3.960 0.000 0.000 0.260 111 G HA3 -0.326 3.634 3.960 0.000 0.000 0.260 111 G C 0.363 174.802 174.900 -0.768 0.000 0.976 111 G CA 0.385 44.629 45.100 -1.426 0.000 0.655 111 G HN 0.571 nan 8.290 nan 0.000 0.533 112 S N -0.250 115.264 115.700 -0.309 0.000 2.528 112 S HA 0.540 5.010 4.470 0.000 0.000 0.303 112 S C 1.533 176.311 174.600 0.296 0.000 1.123 112 S CA 0.129 58.381 58.200 0.086 0.000 1.138 112 S CB 1.205 64.457 63.200 0.085 0.000 0.984 112 S HN 0.570 nan 8.310 nan 0.000 0.474 113 V N 4.822 124.902 119.914 0.276 0.000 2.407 113 V HA -0.131 3.989 4.120 0.000 0.000 0.248 113 V C 2.597 178.605 176.094 -0.143 0.000 1.055 113 V CA 2.417 64.695 62.300 -0.036 0.000 1.049 113 V CB -1.040 30.487 31.823 -0.494 0.000 0.662 113 V HN 0.831 nan 8.190 nan 0.000 0.455 114 T N 0.158 114.671 114.554 -0.068 0.000 2.665 114 T HA -0.282 4.068 4.350 0.000 0.000 0.268 114 T C 1.923 176.699 174.700 0.127 0.000 1.035 114 T CA 2.094 64.212 62.100 0.031 0.000 1.151 114 T CB -0.502 68.424 68.868 0.097 0.000 0.862 114 T HN 0.598 nan 8.240 nan 0.000 0.438 115 N N 0.393 119.190 118.700 0.162 0.000 2.188 115 N HA -0.069 4.671 4.740 0.000 0.000 0.184 115 N C 2.119 177.796 175.510 0.278 0.000 1.018 115 N CA 1.075 54.241 53.050 0.193 0.000 0.858 115 N CB -0.213 38.389 38.487 0.191 0.000 0.989 115 N HN 0.417 nan 8.380 nan 0.000 0.426 116 M N -0.234 119.581 119.600 0.358 0.000 2.086 116 M HA -0.172 4.308 4.480 0.000 0.000 0.261 116 M C 1.553 178.025 176.300 0.287 0.000 1.067 116 M CA 1.560 57.088 55.300 0.380 0.000 1.116 116 M CB -0.211 32.543 32.600 0.256 0.000 1.348 116 M HN 0.016 nan 8.290 nan 0.000 0.407 117 F N 0.681 120.637 119.950 0.010 0.000 2.126 117 F HA -0.188 4.339 4.527 0.000 0.000 0.299 117 F C 2.527 178.356 175.800 0.047 0.000 1.096 117 F CA 1.911 59.912 58.000 0.002 0.000 1.255 117 F CB -1.282 37.700 39.000 -0.030 0.000 0.997 117 F HN 0.201 nan 8.300 nan 0.000 0.479 118 T N -1.226 113.473 114.554 0.241 0.000 2.759 118 T HA -0.186 4.164 4.350 0.000 0.000 0.269 118 T C 2.342 177.103 174.700 0.102 0.000 1.042 118 T CA 1.714 63.906 62.100 0.153 0.000 1.140 118 T CB -0.420 68.522 68.868 0.124 0.000 0.864 118 T HN 0.162 nan 8.240 nan 0.000 0.455 119 S N 0.677 116.423 115.700 0.076 0.000 2.335 119 S HA 0.116 4.586 4.470 0.000 0.000 0.217 119 S C 2.059 176.666 174.600 0.012 0.000 1.032 119 S CA 0.734 58.933 58.200 -0.001 0.000 0.985 119 S CB -0.285 62.843 63.200 -0.119 0.000 0.896 119 S HN 0.398 nan 8.310 nan 0.000 0.445 120 I N 1.517 122.078 120.570 -0.015 0.000 2.394 120 I HA -0.065 4.105 4.170 0.000 0.000 0.251 120 I C 1.627 177.886 176.117 0.236 0.000 1.136 120 I CA 1.009 62.326 61.300 0.028 0.000 1.425 120 I CB -0.092 37.829 38.000 -0.132 0.000 1.079 120 I HN 0.258 nan 8.210 nan 0.000 0.425 121 V N -3.048 116.948 119.914 0.137 0.000 3.253 121 V HA 0.467 4.587 4.120 0.000 0.000 0.320 121 V C 1.598 177.794 176.094 0.170 0.000 1.442 121 V CA 0.293 62.725 62.300 0.221 0.000 1.097 121 V CB -0.326 31.421 31.823 -0.127 0.000 1.008 121 V HN 0.216 nan 8.190 nan 0.000 0.463 122 G N 1.784 110.682 108.800 0.163 0.000 2.434 122 G HA2 -0.151 3.809 3.960 0.000 0.000 0.214 122 G HA3 -0.151 3.809 3.960 0.000 0.000 0.214 122 G C 1.217 176.216 174.900 0.165 0.000 1.202 122 G CA 1.371 46.554 45.100 0.139 0.000 0.788 122 G HN 0.547 nan 8.290 nan 0.000 0.539 123 N N -0.482 118.338 118.700 0.199 0.000 2.382 123 N HA -0.002 4.738 4.740 0.000 0.000 0.200 123 N C 2.308 178.021 175.510 0.338 0.000 1.122 123 N CA 0.918 54.113 53.050 0.240 0.000 0.870 123 N CB 0.222 38.850 38.487 0.235 0.000 1.176 123 N HN 0.268 nan 8.380 nan 0.000 0.474 124 V N -0.899 119.161 119.914 0.243 0.000 2.568 124 V HA -0.104 4.017 4.120 0.000 0.000 0.253 124 V C 1.665 177.813 176.094 0.090 0.000 1.072 124 V CA 1.353 63.676 62.300 0.039 0.000 1.084 124 V CB -1.232 30.390 31.823 -0.334 0.000 0.676 124 V HN -0.057 nan 8.190 nan 0.000 0.469 125 F N 2.385 122.386 119.950 0.085 0.000 2.546 125 F HA 0.280 4.807 4.527 0.000 0.000 0.298 125 F C 2.298 178.221 175.800 0.204 0.000 1.120 125 F CA 1.124 59.197 58.000 0.122 0.000 1.456 125 F CB -0.662 38.395 39.000 0.095 0.000 1.088 125 F HN 0.351 nan 8.300 nan 0.000 0.572 126 G N -1.761 107.249 108.800 0.349 0.000 3.159 126 G HA2 0.044 4.004 3.960 0.000 0.000 0.232 126 G HA3 0.044 4.004 3.960 0.000 0.000 0.232 126 G C 0.140 175.123 174.900 0.139 0.000 1.116 126 G CA -0.228 45.002 45.100 0.215 0.000 0.767 126 G HN 0.012 nan 8.290 nan 0.000 0.547 127 F N 1.510 121.469 119.950 0.015 0.000 2.608 127 F HA 0.176 4.704 4.527 0.000 0.000 0.380 127 F C 1.771 177.563 175.800 -0.013 0.000 1.083 127 F CA 0.253 58.242 58.000 -0.018 0.000 1.266 127 F CB 1.071 40.030 39.000 -0.069 0.000 1.076 127 F HN -0.047 nan 8.300 nan 0.000 0.574 128 K N 2.713 123.115 120.400 0.003 0.000 2.147 128 K HA -0.155 4.165 4.320 0.000 0.000 0.205 128 K C 1.967 178.606 176.600 0.064 0.000 1.049 128 K CA 1.234 57.527 56.287 0.011 0.000 0.936 128 K CB -0.137 32.336 32.500 -0.044 0.000 0.722 128 K HN 0.717 nan 8.250 nan 0.000 0.446 129 A N 1.131 124.029 122.820 0.129 0.000 2.168 129 A HA 0.004 4.324 4.320 0.000 0.000 0.215 129 A C 0.727 178.348 177.584 0.063 0.000 1.152 129 A CA 0.567 52.667 52.037 0.105 0.000 0.716 129 A CB -0.491 18.598 19.000 0.148 0.000 0.794 129 A HN 0.240 nan 8.150 nan 0.000 0.465 130 L N -5.842 115.423 121.223 0.071 0.000 2.333 130 L HA 0.681 5.022 4.340 0.000 0.000 0.269 130 L C 0.574 177.475 176.870 0.052 0.000 1.010 130 L CA -0.784 54.077 54.840 0.034 0.000 0.818 130 L CB 1.363 43.409 42.059 -0.021 0.000 1.306 130 L HN -0.038 nan 8.230 nan 0.000 0.430 131 R N 1.212 121.741 120.500 0.049 0.000 2.206 131 R HA 0.675 5.015 4.340 0.000 0.000 0.198 131 R C -0.090 176.257 176.300 0.078 0.000 0.986 131 R CA 0.628 56.757 56.100 0.050 0.000 1.029 131 R CB 0.512 30.836 30.300 0.040 0.000 0.966 131 R HN 0.855 nan 8.270 nan 0.000 0.487 132 A N 0.785 123.677 122.820 0.120 0.000 2.594 132 A HA 0.565 4.885 4.320 0.000 0.000 0.296 132 A C -2.113 175.568 177.584 0.162 0.000 1.056 132 A CA -0.648 51.548 52.037 0.265 0.000 0.693 132 A CB 1.549 20.676 19.000 0.212 0.000 1.278 132 A HN 0.045 nan 8.150 nan 0.000 0.408 133 L N 0.862 122.177 121.223 0.152 0.000 2.493 133 L HA 0.801 5.141 4.340 0.000 0.000 0.265 133 L C -0.616 176.150 176.870 -0.173 0.000 0.954 133 L CA -0.116 54.599 54.840 -0.208 0.000 0.844 133 L CB 1.932 43.597 42.059 -0.657 0.000 1.302 133 L HN 0.824 nan 8.230 nan 0.000 0.405 134 R N 4.200 124.696 120.500 -0.007 0.000 2.502 134 R HA 0.527 4.867 4.340 0.000 0.000 0.300 134 R C -1.725 174.642 176.300 0.112 0.000 0.984 134 R CA -0.909 55.268 56.100 0.128 0.000 0.882 134 R CB 1.641 31.999 30.300 0.097 0.000 1.180 134 R HN 0.673 nan 8.270 nan 0.000 0.444 135 L N 4.632 125.959 121.223 0.174 0.000 2.369 135 L HA 0.178 4.518 4.340 0.000 0.000 0.279 135 L C 0.760 177.533 176.870 -0.163 0.000 1.108 135 L CA 0.686 55.440 54.840 -0.143 0.000 0.852 135 L CB 0.945 42.905 42.059 -0.165 0.000 1.169 135 L HN 0.708 nan 8.230 nan 0.000 0.452 136 E N 2.306 122.305 120.200 -0.335 0.000 2.166 136 E HA 0.106 4.456 4.350 0.000 0.000 0.192 136 E C -0.208 176.167 176.600 -0.376 0.000 0.967 136 E CA 0.452 56.613 56.400 -0.399 0.000 0.840 136 E CB 0.459 29.657 29.700 -0.836 0.000 0.795 136 E HN 0.680 nan 8.360 nan 0.000 0.470 137 D N -1.055 119.126 120.400 -0.364 0.000 2.622 137 D HA 0.408 5.048 4.640 0.000 0.000 0.255 137 D C -1.486 174.860 176.300 0.078 0.000 1.246 137 D CA -0.468 53.475 54.000 -0.096 0.000 0.795 137 D CB 1.490 42.245 40.800 -0.076 0.000 1.369 137 D HN -0.154 nan 8.370 nan 0.000 0.425 138 L N 1.228 122.528 121.223 0.129 0.000 2.431 138 L HA 0.494 4.834 4.340 0.000 0.000 0.266 138 L C -0.241 176.563 176.870 -0.110 0.000 0.978 138 L CA -0.902 53.923 54.840 -0.025 0.000 0.822 138 L CB 2.311 44.293 42.059 -0.127 0.000 1.310 138 L HN 0.177 nan 8.230 nan 0.000 0.409 139 R N 4.189 124.379 120.500 -0.516 0.000 2.204 139 R HA 0.363 4.704 4.340 0.000 0.000 0.341 139 R C -0.899 175.194 176.300 -0.346 0.000 1.035 139 R CA -0.626 55.183 56.100 -0.485 0.000 0.887 139 R CB 0.390 30.229 30.300 -0.768 0.000 1.114 139 R HN 0.424 nan 8.270 nan 0.000 0.473 140 I N 7.698 128.071 120.570 -0.329 0.000 2.291 140 I HA 0.255 4.425 4.170 0.000 0.000 0.292 140 I C -1.936 174.037 176.117 -0.241 0.000 1.064 140 I CA -2.810 58.329 61.300 -0.269 0.000 1.269 140 I CB 0.835 38.639 38.000 -0.327 0.000 1.418 140 I HN 0.236 nan 8.210 nan 0.000 0.485 141 P HA 0.217 nan 4.420 nan 0.000 0.272 141 P C -2.232 175.056 177.300 -0.021 0.000 1.223 141 P CA -1.428 61.626 63.100 -0.077 0.000 0.784 141 P CB 0.421 32.103 31.700 -0.030 0.000 0.923 142 P HA -0.226 nan 4.420 nan 0.000 0.216 142 P C 1.504 178.850 177.300 0.075 0.000 1.154 142 P CA 2.365 65.484 63.100 0.031 0.000 0.865 142 P CB -0.493 31.231 31.700 0.040 0.000 0.789 143 A N -2.301 120.570 122.820 0.085 0.000 2.019 143 A HA -0.224 4.096 4.320 0.000 0.000 0.219 143 A C 2.178 179.882 177.584 0.200 0.000 1.164 143 A CA 1.386 53.492 52.037 0.116 0.000 0.644 143 A CB -1.579 17.479 19.000 0.097 0.000 0.805 143 A HN 0.166 nan 8.150 nan 0.000 0.449 144 Y N -0.220 120.109 120.300 0.049 0.000 2.301 144 Y HA 0.013 4.563 4.550 0.000 0.000 0.295 144 Y C 2.358 178.395 175.900 0.228 0.000 1.119 144 Y CA 0.884 59.046 58.100 0.104 0.000 1.162 144 Y CB -0.331 38.146 38.460 0.028 0.000 1.046 144 Y HN 0.036 nan 8.280 nan 0.000 0.538 145 V N 0.986 120.967 119.914 0.113 0.000 2.370 145 V HA -0.346 3.774 4.120 0.000 0.000 0.252 145 V C 2.233 178.433 176.094 0.176 0.000 1.068 145 V CA 2.159 64.514 62.300 0.093 0.000 1.061 145 V CB -0.538 31.329 31.823 0.073 0.000 0.656 145 V HN 0.265 nan 8.190 nan 0.000 0.455 146 K N 0.430 120.905 120.400 0.124 0.000 2.442 146 K HA -0.070 4.250 4.320 0.000 0.000 0.198 146 K C 2.077 178.708 176.600 0.052 0.000 1.042 146 K CA 1.487 57.830 56.287 0.094 0.000 0.958 146 K CB -0.664 31.881 32.500 0.075 0.000 0.766 146 K HN 0.772 nan 8.250 nan 0.000 0.474 147 T N -2.032 112.525 114.554 0.006 0.000 3.113 147 T HA 0.070 4.421 4.350 0.000 0.000 0.256 147 T C 0.541 175.037 174.700 -0.341 0.000 1.131 147 T CA -0.081 61.915 62.100 -0.172 0.000 1.074 147 T CB -0.240 68.467 68.868 -0.269 0.000 0.944 147 T HN -0.161 nan 8.240 nan 0.000 0.516 148 F N 0.806 120.672 119.950 -0.140 0.000 2.421 148 F HA 0.508 5.035 4.527 0.000 0.000 0.337 148 F C 1.408 177.168 175.800 -0.066 0.000 1.105 148 F CA -1.356 56.574 58.000 -0.117 0.000 1.049 148 F CB 1.473 40.390 39.000 -0.138 0.000 1.139 148 F HN -0.251 nan 8.300 nan 0.000 0.479 149 V N 2.591 122.548 119.914 0.072 0.000 2.282 149 V HA -0.076 4.044 4.120 0.000 0.000 0.249 149 V C 1.432 177.557 176.094 0.051 0.000 1.057 149 V CA 1.680 64.003 62.300 0.039 0.000 1.032 149 V CB -1.424 30.402 31.823 0.005 0.000 0.645 149 V HN 1.171 nan 8.190 nan 0.000 0.447 153 H N -0.873 118.234 119.070 0.062 0.000 1.955 153 H HA 0.478 5.034 4.556 0.000 0.000 0.196 153 H C 1.046 176.400 175.328 0.044 0.000 0.891 153 H CA 1.186 57.293 56.048 0.099 0.000 1.001 153 H CB 0.461 30.379 29.762 0.259 0.000 1.195 153 H HN 0.296 nan 8.280 nan 0.000 0.384 154 G N 1.193 110.064 108.800 0.118 0.000 2.756 154 G HA2 -0.219 3.741 3.960 0.000 0.000 0.678 154 G HA3 -0.219 3.741 3.960 0.000 0.000 0.678 154 G C 0.763 175.680 174.900 0.028 0.000 1.349 154 G CA -0.005 45.112 45.100 0.028 0.000 0.847 154 G HN 0.211 nan 8.290 nan 0.000 0.548 155 I N 0.080 120.650 120.570 0.001 0.000 2.179 155 I HA -0.200 3.971 4.170 0.000 0.000 0.242 155 I C 2.975 179.108 176.117 0.027 0.000 1.088 155 I CA 2.207 63.505 61.300 -0.003 0.000 1.357 155 I CB -0.294 37.703 38.000 -0.004 0.000 1.051 155 I HN 0.610 nan 8.210 nan 0.000 0.409 156 Q N 0.105 119.939 119.800 0.056 0.000 2.050 156 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 156 Q C 2.312 178.380 176.000 0.114 0.000 0.980 156 Q CA 1.542 57.400 55.803 0.091 0.000 0.840 156 Q CB -0.451 28.339 28.738 0.085 0.000 0.898 156 Q HN 0.331 nan 8.270 nan 0.000 0.424 157 V N 0.649 120.636 119.914 0.122 0.000 2.358 157 V HA -0.250 3.870 4.120 0.000 0.000 0.246 157 V C 2.179 178.381 176.094 0.180 0.000 1.047 157 V CA 1.969 64.371 62.300 0.170 0.000 1.035 157 V CB -0.539 31.424 31.823 0.234 0.000 0.658 157 V HN 0.445 nan 8.190 nan 0.000 0.452 158 E N 0.346 120.592 120.200 0.077 0.000 2.038 158 E HA -0.260 4.090 4.350 0.000 0.000 0.195 158 E C 2.512 179.094 176.600 -0.030 0.000 1.000 158 E CA 1.504 57.814 56.400 -0.151 0.000 0.803 158 E CB -0.082 29.324 29.700 -0.491 0.000 0.750 158 E HN 0.490 nan 8.360 nan 0.000 0.448 159 R N 0.350 120.827 120.500 -0.038 0.000 2.091 159 R HA -0.154 4.186 4.340 0.000 0.000 0.238 159 R C 2.055 178.268 176.300 -0.145 0.000 1.136 159 R CA 1.651 57.673 56.100 -0.130 0.000 0.959 159 R CB -0.256 30.010 30.300 -0.058 0.000 0.856 159 R HN 0.292 nan 8.270 nan 0.000 0.437 160 D N 0.395 120.853 120.400 0.095 0.000 2.144 160 D HA -0.128 4.512 4.640 0.000 0.000 0.199 160 D C 1.698 178.077 176.300 0.130 0.000 0.984 160 D CA 1.280 55.393 54.000 0.189 0.000 0.834 160 D CB -0.020 40.904 40.800 0.206 0.000 0.955 160 D HN 0.223 nan 8.370 nan 0.000 0.465 161 K N 0.004 120.498 120.400 0.157 0.000 2.103 161 K HA 0.061 4.381 4.320 0.000 0.000 0.204 161 K C 2.135 178.817 176.600 0.137 0.000 1.052 161 K CA 0.379 56.758 56.287 0.153 0.000 0.945 161 K CB 0.079 32.690 32.500 0.184 0.000 0.722 161 K HN 0.126 nan 8.250 nan 0.000 0.443 162 L N 0.541 121.849 121.223 0.142 0.000 2.418 162 L HA -0.010 4.330 4.340 0.000 0.000 0.218 162 L C 0.618 177.458 176.870 -0.050 0.000 1.125 162 L CA 0.141 55.028 54.840 0.080 0.000 0.835 162 L CB -0.432 41.678 42.059 0.085 0.000 0.953 162 L HN 0.391 nan 8.230 nan 0.000 0.454 163 N N 1.277 119.901 118.700 -0.128 0.000 2.740 163 N HA -0.186 4.554 4.740 0.000 0.000 0.248 163 N C -0.542 174.744 175.510 -0.373 0.000 1.062 163 N CA 0.435 53.380 53.050 -0.175 0.000 0.704 163 N CB -0.393 38.108 38.487 0.023 0.000 0.968 163 N HN 0.381 nan 8.380 nan 0.000 0.547 164 K N 1.432 121.425 120.400 -0.679 0.000 2.450 164 K HA 0.398 4.718 4.320 0.000 0.000 0.257 164 K C -1.376 174.829 176.600 -0.658 0.000 0.953 164 K CA -0.342 55.658 56.287 -0.479 0.000 0.844 164 K CB 1.049 33.399 32.500 -0.250 0.000 1.103 164 K HN 0.110 nan 8.250 nan 0.000 0.429 165 Y N -0.624 119.684 120.300 0.015 0.000 2.562 165 Y HA 0.451 5.001 4.550 0.000 0.000 0.345 165 Y C 1.056 176.962 175.900 0.010 0.000 1.045 165 Y CA -0.767 57.342 58.100 0.015 0.000 1.028 165 Y CB 2.514 40.985 38.460 0.018 0.000 1.297 165 Y HN 0.744 nan 8.280 nan 0.000 0.463 166 G N 1.265 110.173 108.800 0.181 0.000 2.175 166 G HA2 -0.192 3.768 3.960 0.000 0.000 0.244 166 G HA3 -0.192 3.768 3.960 0.000 0.000 0.244 166 G C -0.210 174.729 174.900 0.065 0.000 0.982 166 G CA 0.193 45.356 45.100 0.104 0.000 0.641 166 G HN 0.910 nan 8.290 nan 0.000 0.527 167 R N -1.286 119.246 120.500 0.055 0.000 2.712 167 R HA 0.632 4.972 4.340 0.000 0.000 0.272 167 R C 0.399 176.716 176.300 0.028 0.000 1.032 167 R CA -0.503 55.619 56.100 0.037 0.000 0.874 167 R CB 0.139 30.453 30.300 0.024 0.000 1.256 167 R HN 0.992 nan 8.270 nan 0.000 0.468 168 G N 1.281 110.100 108.800 0.031 0.000 2.554 168 G HA2 0.331 4.292 3.960 0.000 0.000 0.238 168 G HA3 0.331 4.292 3.960 0.000 0.000 0.238 168 G C -0.176 174.730 174.900 0.009 0.000 1.259 168 G CA -0.761 44.351 45.100 0.020 0.000 0.843 168 G HN 0.378 nan 8.290 nan 0.000 0.582 169 L N 0.140 121.365 121.223 0.003 0.000 2.399 169 L HA 0.458 4.798 4.340 0.000 0.000 0.266 169 L C 0.208 177.107 176.870 0.049 0.000 1.114 169 L CA -0.554 54.296 54.840 0.016 0.000 0.804 169 L CB 1.128 43.242 42.059 0.092 0.000 1.146 169 L HN 0.224 nan 8.230 nan 0.000 0.451 170 L N 1.248 122.497 121.223 0.043 0.000 2.341 170 L HA 0.715 5.055 4.340 0.000 0.000 0.278 170 L C 0.237 177.177 176.870 0.117 0.000 1.005 170 L CA -0.272 54.628 54.840 0.099 0.000 0.818 170 L CB 1.816 43.916 42.059 0.070 0.000 1.259 170 L HN 0.729 nan 8.230 nan 0.000 0.418 171 G N 0.779 109.663 108.800 0.139 0.000 3.105 171 G HA2 0.655 4.615 3.960 0.000 0.000 0.277 171 G HA3 0.655 4.615 3.960 0.000 0.000 0.277 171 G C -1.843 173.083 174.900 0.042 0.000 1.375 171 G CA -0.530 44.620 45.100 0.085 0.000 0.962 171 G HN 0.691 nan 8.290 nan 0.000 0.541 172 C N -0.246 119.023 119.300 -0.051 0.000 3.234 172 C HA 0.601 5.061 4.460 0.000 0.000 0.439 172 C C -0.391 174.554 174.990 -0.074 0.000 0.946 172 C CA -0.492 58.515 59.018 -0.017 0.000 1.193 172 C CB 0.411 28.166 27.740 0.024 0.000 1.579 172 C HN 0.855 nan 8.230 nan 0.000 0.614 173 T N 7.086 121.621 114.554 -0.032 0.000 2.817 173 T HA 0.414 4.764 4.350 0.000 0.000 0.293 173 T C 0.546 175.241 174.700 -0.008 0.000 0.964 173 T CA -0.259 61.832 62.100 -0.014 0.000 1.085 173 T CB 0.402 69.294 68.868 0.041 0.000 0.921 173 T HN 0.579 nan 8.240 nan 0.000 0.502 174 I N 3.974 124.526 120.570 -0.031 0.000 2.692 174 I HA 0.204 4.374 4.170 0.000 0.000 0.284 174 I C 0.677 176.770 176.117 -0.040 0.000 1.159 174 I CA 0.154 61.377 61.300 -0.129 0.000 1.423 174 I CB 0.028 37.732 38.000 -0.494 0.000 1.380 174 I HN 0.449 nan 8.210 nan 0.000 0.580 175 K N 6.251 126.628 120.400 -0.037 0.000 2.443 175 K HA 0.563 4.883 4.320 0.000 0.000 0.251 175 K C -2.434 174.172 176.600 0.010 0.000 0.972 175 K CA -1.614 54.684 56.287 0.018 0.000 0.833 175 K CB 1.600 34.123 32.500 0.038 0.000 1.317 175 K HN 0.283 nan 8.250 nan 0.000 0.441 176 P HA 0.144 nan 4.420 nan 0.000 0.270 176 P C 0.337 177.670 177.300 0.055 0.000 1.223 176 P CA -0.186 62.931 63.100 0.028 0.000 0.785 176 P CB 0.879 32.579 31.700 -0.001 0.000 0.923 177 K N 0.019 120.450 120.400 0.051 0.000 2.034 177 K HA -0.091 4.229 4.320 0.000 0.000 0.214 177 K C 0.770 177.432 176.600 0.103 0.000 1.051 177 K CA 1.325 57.661 56.287 0.081 0.000 0.931 177 K CB -0.313 32.216 32.500 0.050 0.000 0.715 177 K HN 0.392 nan 8.250 nan 0.000 0.446 178 L N -2.064 119.150 121.223 -0.014 0.000 2.333 178 L HA 0.416 4.756 4.340 0.000 0.000 0.263 178 L C 0.716 177.276 176.870 -0.518 0.000 1.014 178 L CA -0.340 54.376 54.840 -0.208 0.000 0.820 178 L CB 2.232 44.188 42.059 -0.172 0.000 1.352 178 L HN 0.495 nan 8.230 nan 0.000 0.421 179 G N 1.123 109.160 108.800 -1.271 0.000 2.201 179 G HA2 -0.179 3.782 3.960 0.000 0.000 0.212 179 G HA3 -0.179 3.782 3.960 0.000 0.000 0.212 179 G C -0.175 174.549 174.900 -0.293 0.000 0.994 179 G CA -0.572 43.993 45.100 -0.891 0.000 0.644 179 G HN 0.316 nan 8.290 nan 0.000 0.508 180 L N 2.456 123.661 121.223 -0.030 0.000 2.371 180 L HA 0.538 4.879 4.340 0.000 0.000 0.272 180 L C 1.506 178.581 176.870 0.341 0.000 1.124 180 L CA -0.007 54.949 54.840 0.194 0.000 0.816 180 L CB 1.387 43.626 42.059 0.300 0.000 1.129 180 L HN 0.461 nan 8.230 nan 0.000 0.448 181 S N 1.775 117.616 115.700 0.235 0.000 2.614 181 S HA 0.271 4.741 4.470 0.000 0.000 0.265 181 S C 1.086 175.801 174.600 0.190 0.000 1.303 181 S CA -0.155 58.166 58.200 0.202 0.000 1.000 181 S CB 1.568 64.830 63.200 0.103 0.000 0.935 181 S HN 0.709 nan 8.310 nan 0.000 0.551 182 A N 1.775 124.692 122.820 0.161 0.000 1.883 182 A HA -0.146 4.174 4.320 0.000 0.000 0.217 182 A C 2.122 179.738 177.584 0.054 0.000 1.186 182 A CA 2.161 54.329 52.037 0.217 0.000 0.624 182 A CB -1.125 18.093 19.000 0.364 0.000 0.822 182 A HN 0.964 nan 8.150 nan 0.000 0.444 183 K N 0.066 120.262 120.400 -0.340 0.000 2.057 183 K HA -0.144 4.176 4.320 0.000 0.000 0.207 183 K C 1.675 178.089 176.600 -0.311 0.000 1.049 183 K CA 1.884 57.662 56.287 -0.848 0.000 0.931 183 K CB -0.255 31.774 32.500 -0.785 0.000 0.714 183 K HN 0.433 nan 8.250 nan 0.000 0.440 184 N N -0.509 118.132 118.700 -0.098 0.000 2.244 184 N HA -0.136 4.604 4.740 0.000 0.000 0.183 184 N C 1.492 177.032 175.510 0.050 0.000 1.016 184 N CA 0.940 53.984 53.050 -0.009 0.000 0.866 184 N CB -0.323 38.181 38.487 0.029 0.000 0.980 184 N HN 0.237 nan 8.380 nan 0.000 0.430 185 Y N 1.328 121.630 120.300 0.003 0.000 2.097 185 Y HA -0.154 4.396 4.550 0.000 0.000 0.282 185 Y C 2.470 178.380 175.900 0.016 0.000 1.152 185 Y CA 1.951 60.077 58.100 0.043 0.000 1.136 185 Y CB -0.676 37.838 38.460 0.091 0.000 0.975 185 Y HN 0.079 nan 8.280 nan 0.000 0.498 186 G N -0.856 108.039 108.800 0.158 0.000 2.422 186 G HA2 -0.261 3.699 3.960 0.000 0.000 0.218 186 G HA3 -0.261 3.699 3.960 0.000 0.000 0.218 186 G C 1.738 176.685 174.900 0.079 0.000 1.140 186 G CA 0.749 45.916 45.100 0.111 0.000 0.775 186 G HN 0.336 nan 8.290 nan 0.000 0.545 187 R N 0.585 121.105 120.500 0.033 0.000 2.080 187 R HA -0.010 4.330 4.340 0.000 0.000 0.236 187 R C 2.808 179.152 176.300 0.073 0.000 1.137 187 R CA 1.682 57.822 56.100 0.067 0.000 0.943 187 R CB -0.467 29.838 30.300 0.010 0.000 0.846 187 R HN 0.245 nan 8.270 nan 0.000 0.431 188 A N 0.321 123.139 122.820 -0.004 0.000 1.902 188 A HA -0.098 4.222 4.320 0.000 0.000 0.217 188 A C 2.304 179.863 177.584 -0.042 0.000 1.181 188 A CA 1.617 53.625 52.037 -0.047 0.000 0.623 188 A CB -0.556 18.369 19.000 -0.125 0.000 0.818 188 A HN 0.254 nan 8.150 nan 0.000 0.443 189 V N -1.181 118.716 119.914 -0.028 0.000 2.261 189 V HA -0.280 3.840 4.120 0.000 0.000 0.246 189 V C 2.382 178.509 176.094 0.056 0.000 1.047 189 V CA 2.164 64.471 62.300 0.012 0.000 1.015 189 V CB -1.046 30.768 31.823 -0.013 0.000 0.642 189 V HN 0.747 nan 8.190 nan 0.000 0.446 190 Y N 1.509 121.800 120.300 -0.014 0.000 2.151 190 Y HA -0.246 4.304 4.550 0.000 0.000 0.284 190 Y C 2.521 178.419 175.900 -0.003 0.000 1.166 190 Y CA 2.049 60.148 58.100 -0.001 0.000 1.163 190 Y CB -0.324 38.141 38.460 0.008 0.000 0.974 190 Y HN 0.295 nan 8.280 nan 0.000 0.511 191 E N -0.641 119.365 120.200 -0.323 0.000 2.150 191 E HA -0.169 4.181 4.350 0.000 0.000 0.193 191 E C 2.458 178.903 176.600 -0.258 0.000 0.985 191 E CA 1.216 57.371 56.400 -0.408 0.000 0.814 191 E CB -0.748 28.848 29.700 -0.173 0.000 0.752 191 E HN 0.553 nan 8.360 nan 0.000 0.466 192 C N 0.659 119.870 119.300 -0.148 0.000 2.462 192 C HA -0.047 4.413 4.460 0.000 0.000 0.278 192 C C 2.853 177.781 174.990 -0.104 0.000 1.253 192 C CA 0.306 59.266 59.018 -0.096 0.000 1.713 192 C CB -1.117 26.595 27.740 -0.046 0.000 2.049 192 C HN 0.352 nan 8.230 nan 0.000 0.477 193 L N 1.386 122.556 121.223 -0.088 0.000 2.083 193 L HA -0.167 4.173 4.340 0.000 0.000 0.209 193 L C 2.898 179.711 176.870 -0.095 0.000 1.083 193 L CA 1.824 56.625 54.840 -0.064 0.000 0.752 193 L CB -0.761 41.295 42.059 -0.005 0.000 0.899 193 L HN 0.484 nan 8.230 nan 0.000 0.433 194 R N 0.510 120.902 120.500 -0.179 0.000 2.189 194 R HA -0.067 4.273 4.340 0.000 0.000 0.223 194 R C 1.893 178.115 176.300 -0.131 0.000 1.092 194 R CA 1.305 57.302 56.100 -0.172 0.000 0.989 194 R CB -0.697 29.392 30.300 -0.351 0.000 0.876 194 R HN 0.266 nan 8.270 nan 0.000 0.457 195 G N -0.608 108.109 108.800 -0.139 0.000 2.880 195 G HA2 0.250 4.210 3.960 0.000 0.000 0.209 195 G HA3 0.250 4.210 3.960 0.000 0.000 0.209 195 G C 0.882 175.733 174.900 -0.081 0.000 1.157 195 G CA 0.279 45.314 45.100 -0.107 0.000 0.779 195 G HN 0.587 nan 8.290 nan 0.000 0.539 196 G N -0.773 107.982 108.800 -0.074 0.000 2.273 196 G HA2 -0.163 3.797 3.960 0.000 0.000 0.162 196 G HA3 -0.163 3.797 3.960 0.000 0.000 0.162 196 G C 0.256 175.114 174.900 -0.070 0.000 1.006 196 G CA -0.389 44.673 45.100 -0.063 0.000 0.704 196 G HN 0.311 nan 8.290 nan 0.000 0.487 197 L N 1.564 122.744 121.223 -0.072 0.000 2.397 197 L HA 0.340 4.680 4.340 0.000 0.000 0.271 197 L C 1.089 177.883 176.870 -0.127 0.000 1.148 197 L CA -0.620 54.178 54.840 -0.069 0.000 0.825 197 L CB 0.629 42.667 42.059 -0.036 0.000 1.117 197 L HN 0.020 nan 8.230 nan 0.000 0.456 198 D N 1.737 122.011 120.400 -0.211 0.000 2.162 198 D HA 0.015 4.655 4.640 0.000 0.000 0.203 198 D C -0.100 175.845 176.300 -0.592 0.000 0.967 198 D CA 1.567 55.281 54.000 -0.477 0.000 0.840 198 D CB 0.266 40.639 40.800 -0.711 0.000 0.972 198 D HN 0.153 nan 8.370 nan 0.000 0.482 199 F N -0.142 119.779 119.950 -0.048 0.000 2.599 199 F HA 0.301 4.828 4.527 0.000 0.000 0.311 199 F C 0.607 176.258 175.800 -0.247 0.000 1.076 199 F CA -1.052 56.857 58.000 -0.152 0.000 0.937 199 F CB 1.775 40.637 39.000 -0.230 0.000 1.282 199 F HN -0.340 nan 8.300 nan 0.000 0.460 203 D N 1.249 121.780 120.400 0.219 0.000 2.443 203 D HA -0.051 4.589 4.640 0.000 0.000 0.234 203 D C 1.602 177.895 176.300 -0.011 0.000 1.172 203 D CA 0.168 54.226 54.000 0.097 0.000 0.878 203 D CB 0.988 41.859 40.800 0.118 0.000 1.204 203 D HN 0.423 nan 8.370 nan 0.000 0.453 204 E N 2.324 122.398 120.200 -0.210 0.000 2.130 204 E HA -0.274 4.076 4.350 0.000 0.000 0.196 204 E C 0.760 177.255 176.600 -0.175 0.000 0.998 204 E CA 1.332 57.487 56.400 -0.408 0.000 0.806 204 E CB -0.425 28.654 29.700 -1.036 0.000 0.738 204 E HN 0.515 nan 8.360 nan 0.000 0.459 205 N N 0.969 119.621 118.700 -0.080 0.000 2.336 205 N HA 0.007 4.747 4.740 0.000 0.000 0.189 205 N C 0.024 175.571 175.510 0.061 0.000 1.113 205 N CA -0.074 52.969 53.050 -0.011 0.000 0.858 205 N CB 0.108 38.599 38.487 0.007 0.000 0.970 205 N HN -0.043 nan 8.380 nan 0.000 0.471 206 V N 1.913 121.878 119.914 0.084 0.000 2.387 206 V HA 0.160 4.280 4.120 0.000 0.000 0.260 206 V C 0.312 176.449 176.094 0.073 0.000 1.054 206 V CA -0.118 62.251 62.300 0.115 0.000 0.967 206 V CB -0.426 31.477 31.823 0.134 0.000 1.036 206 V HN 0.322 nan 8.190 nan 0.000 0.481 207 N N 2.629 121.356 118.700 0.045 0.000 3.039 207 N HA 0.249 4.989 4.740 0.000 0.000 0.188 207 N C -0.197 175.336 175.510 0.037 0.000 1.310 207 N CA -0.360 52.709 53.050 0.032 0.000 1.111 207 N CB 0.569 39.051 38.487 -0.008 0.000 1.311 207 N HN 0.503 nan 8.380 nan 0.000 0.490 208 S N 0.146 115.842 115.700 -0.007 0.000 2.677 208 S HA 0.470 4.940 4.470 0.000 0.000 0.283 208 S C -1.747 172.774 174.600 -0.131 0.000 1.159 208 S CA -0.406 57.789 58.200 -0.007 0.000 1.001 208 S CB 1.299 64.603 63.200 0.174 0.000 1.032 208 S HN 0.257 nan 8.310 nan 0.000 0.487 209 Q N 3.164 122.769 119.800 -0.326 0.000 2.553 209 Q HA 0.476 4.817 4.340 0.000 0.000 0.293 209 Q C -2.095 173.642 176.000 -0.439 0.000 1.038 209 Q CA -1.778 53.766 55.803 -0.432 0.000 0.777 209 Q CB 1.712 30.005 28.738 -0.741 0.000 1.487 209 Q HN 0.271 nan 8.270 nan 0.000 0.426 210 P HA -0.177 nan 4.420 nan 0.000 0.216 210 P C 0.570 177.820 177.300 -0.084 0.000 1.150 210 P CA 1.377 64.414 63.100 -0.106 0.000 0.843 210 P CB 0.041 31.751 31.700 0.016 0.000 0.787 211 F N -2.629 117.335 119.950 0.023 0.000 2.558 211 F HA 0.275 4.802 4.527 0.000 0.000 0.298 211 F C 0.988 176.806 175.800 0.029 0.000 1.119 211 F CA 0.140 58.157 58.000 0.028 0.000 1.451 211 F CB -0.525 38.496 39.000 0.035 0.000 1.091 211 F HN -0.191 nan 8.300 nan 0.000 0.563 212 M N 1.433 120.755 119.600 -0.464 0.000 2.331 212 M HA 0.331 4.811 4.480 0.000 0.000 0.228 212 M C -1.388 174.741 176.300 -0.284 0.000 0.986 212 M CA -0.538 54.623 55.300 -0.232 0.000 0.972 212 M CB 0.993 33.559 32.600 -0.057 0.000 2.359 212 M HN -0.196 nan 8.290 nan 0.000 0.459 213 R N 3.724 124.121 120.500 -0.172 0.000 2.539 213 R HA 0.213 4.553 4.340 0.000 0.000 0.275 213 R C 1.104 177.312 176.300 -0.154 0.000 1.077 213 R CA -0.140 55.858 56.100 -0.170 0.000 1.097 213 R CB 0.477 30.651 30.300 -0.210 0.000 1.018 213 R HN 0.938 nan 8.270 nan 0.000 0.483 214 W N 4.112 125.295 121.300 -0.194 0.000 2.358 214 W HA -0.147 4.513 4.660 0.000 0.000 0.303 214 W C 1.100 177.425 176.519 -0.323 0.000 1.208 214 W CA 0.728 57.928 57.345 -0.241 0.000 1.274 214 W CB -0.444 28.797 29.460 -0.366 0.000 1.138 214 W HN 0.547 nan 8.180 nan 0.000 0.515 215 R N 0.954 120.694 120.500 -1.267 0.000 2.115 215 R HA -0.112 4.228 4.340 0.000 0.000 0.226 215 R C 1.792 177.813 176.300 -0.466 0.000 1.100 215 R CA 1.727 57.099 56.100 -1.214 0.000 0.980 215 R CB -0.295 29.046 30.300 -1.597 0.000 0.875 215 R HN -0.034 nan 8.270 nan 0.000 0.445 216 D N 0.146 120.340 120.400 -0.343 0.000 2.097 216 D HA -0.203 4.437 4.640 0.000 0.000 0.195 216 D C 1.841 178.172 176.300 0.052 0.000 0.989 216 D CA 1.094 55.005 54.000 -0.150 0.000 0.827 216 D CB -0.213 40.566 40.800 -0.035 0.000 0.966 216 D HN 0.225 nan 8.370 nan 0.000 0.456 217 R N -0.226 120.354 120.500 0.134 0.000 2.083 217 R HA -0.163 4.177 4.340 0.000 0.000 0.237 217 R C 2.264 178.766 176.300 0.337 0.000 1.137 217 R CA 1.159 57.413 56.100 0.258 0.000 0.951 217 R CB -0.375 30.038 30.300 0.190 0.000 0.851 217 R HN 0.033 nan 8.270 nan 0.000 0.434 218 F N 0.741 120.726 119.950 0.057 0.000 2.095 218 F HA -0.192 4.335 4.527 0.000 0.000 0.298 218 F C 2.154 177.964 175.800 0.018 0.000 1.104 218 F CA 1.019 59.069 58.000 0.083 0.000 1.232 218 F CB -0.848 38.249 39.000 0.161 0.000 0.987 218 F HN 0.062 nan 8.300 nan 0.000 0.475 219 L N -1.382 119.914 121.223 0.122 0.000 2.005 219 L HA -0.196 4.144 4.340 0.000 0.000 0.207 219 L C 2.324 179.158 176.870 -0.059 0.000 1.072 219 L CA 1.574 56.383 54.840 -0.052 0.000 0.744 219 L CB -0.953 40.951 42.059 -0.260 0.000 0.895 219 L HN -0.049 nan 8.230 nan 0.000 0.433 220 F N -1.394 118.591 119.950 0.059 0.000 2.134 220 F HA -0.194 4.333 4.527 0.000 0.000 0.299 220 F C 2.434 178.248 175.800 0.023 0.000 1.097 220 F CA 1.151 59.177 58.000 0.044 0.000 1.264 220 F CB -1.142 37.892 39.000 0.057 0.000 1.001 220 F HN -0.169 nan 8.300 nan 0.000 0.479 221 V N -0.196 119.825 119.914 0.178 0.000 2.343 221 V HA -0.296 3.824 4.120 0.000 0.000 0.247 221 V C 2.574 178.649 176.094 -0.032 0.000 1.051 221 V CA 1.673 63.974 62.300 0.001 0.000 1.036 221 V CB -1.301 30.415 31.823 -0.180 0.000 0.654 221 V HN 0.352 nan 8.190 nan 0.000 0.451 222 A N -0.590 122.225 122.820 -0.009 0.000 1.902 222 A HA -0.288 4.033 4.320 0.000 0.000 0.217 222 A C 2.287 179.856 177.584 -0.025 0.000 1.181 222 A CA 2.046 54.039 52.037 -0.073 0.000 0.623 222 A CB -0.538 18.499 19.000 0.061 0.000 0.818 222 A HN 0.611 nan 8.150 nan 0.000 0.443 223 E N -0.192 120.065 120.200 0.095 0.000 2.058 223 E HA -0.182 4.168 4.350 0.000 0.000 0.194 223 E C 2.197 178.846 176.600 0.083 0.000 0.997 223 E CA 1.139 57.618 56.400 0.133 0.000 0.801 223 E CB -0.252 29.532 29.700 0.140 0.000 0.746 223 E HN 0.549 nan 8.360 nan 0.000 0.450 224 A N 1.046 123.907 122.820 0.069 0.000 1.902 224 A HA -0.173 4.147 4.320 0.000 0.000 0.217 224 A C 2.167 179.804 177.584 0.088 0.000 1.181 224 A CA 1.354 53.446 52.037 0.093 0.000 0.623 224 A CB -0.634 18.436 19.000 0.118 0.000 0.818 224 A HN 0.318 nan 8.150 nan 0.000 0.443 225 I N -1.804 118.743 120.570 -0.038 0.000 2.163 225 I HA -0.291 3.879 4.170 0.000 0.000 0.243 225 I C 2.336 178.410 176.117 -0.073 0.000 1.085 225 I CA 1.486 62.719 61.300 -0.111 0.000 1.347 225 I CB -0.406 37.409 38.000 -0.308 0.000 1.044 225 I HN 0.391 nan 8.210 nan 0.000 0.408 226 Y N 0.635 120.982 120.300 0.078 0.000 2.314 226 Y HA -0.143 4.407 4.550 0.000 0.000 0.293 226 Y C 2.510 178.443 175.900 0.054 0.000 1.129 226 Y CA 0.858 58.993 58.100 0.058 0.000 1.201 226 Y CB -0.654 37.829 38.460 0.039 0.000 0.999 226 Y HN 0.073 nan 8.280 nan 0.000 0.541 227 K N 0.378 120.881 120.400 0.172 0.000 2.002 227 K HA -0.170 4.150 4.320 0.000 0.000 0.209 227 K C 2.337 179.061 176.600 0.206 0.000 1.048 227 K CA 1.291 57.637 56.287 0.097 0.000 0.930 227 K CB -0.310 32.113 32.500 -0.129 0.000 0.714 227 K HN 0.217 nan 8.250 nan 0.000 0.438 228 A N 1.089 124.086 122.820 0.294 0.000 1.940 228 A HA -0.254 4.066 4.320 0.000 0.000 0.219 228 A C 2.089 179.758 177.584 0.142 0.000 1.176 228 A CA 1.805 53.993 52.037 0.252 0.000 0.631 228 A CB -0.642 18.467 19.000 0.180 0.000 0.814 228 A HN 0.582 nan 8.150 nan 0.000 0.446 229 Q N -0.766 119.113 119.800 0.132 0.000 2.079 229 Q HA -0.089 4.251 4.340 0.000 0.000 0.200 229 Q C 2.183 178.247 176.000 0.107 0.000 0.974 229 Q CA 1.467 57.337 55.803 0.112 0.000 0.840 229 Q CB -0.312 28.516 28.738 0.149 0.000 0.898 229 Q HN 0.622 nan 8.270 nan 0.000 0.430 230 A N 0.532 123.425 122.820 0.122 0.000 1.930 230 A HA -0.205 4.115 4.320 0.000 0.000 0.217 230 A C 1.849 179.482 177.584 0.081 0.000 1.175 230 A CA 1.494 53.586 52.037 0.091 0.000 0.627 230 A CB -0.542 18.508 19.000 0.083 0.000 0.815 230 A HN 0.579 nan 8.150 nan 0.000 0.443 231 E N -0.355 119.907 120.200 0.104 0.000 2.072 231 E HA -0.164 4.186 4.350 0.000 0.000 0.191 231 E C 2.001 178.641 176.600 0.066 0.000 0.985 231 E CA 1.816 58.274 56.400 0.098 0.000 0.801 231 E CB -0.042 29.751 29.700 0.156 0.000 0.750 231 E HN 0.726 nan 8.360 nan 0.000 0.452 232 T N -4.087 110.503 114.554 0.059 0.000 3.037 232 T HA 0.250 4.600 4.350 0.000 0.000 0.252 232 T C 1.551 176.270 174.700 0.030 0.000 1.073 232 T CA 0.619 62.739 62.100 0.034 0.000 1.091 232 T CB 0.558 69.436 68.868 0.017 0.000 0.935 232 T HN 0.326 nan 8.240 nan 0.000 0.488 233 G N 1.324 110.147 108.800 0.039 0.000 2.162 233 G HA2 -0.222 3.738 3.960 0.000 0.000 0.260 233 G HA3 -0.222 3.738 3.960 0.000 0.000 0.260 233 G C -0.252 174.664 174.900 0.028 0.000 0.976 233 G CA 0.241 45.362 45.100 0.035 0.000 0.655 233 G HN 0.677 nan 8.290 nan 0.000 0.533 234 E N -0.289 119.922 120.200 0.018 0.000 2.191 234 E HA 0.526 4.876 4.350 0.000 0.000 0.274 234 E C 0.315 176.916 176.600 0.002 0.000 0.948 234 E CA -1.059 55.340 56.400 -0.000 0.000 0.802 234 E CB 2.453 32.137 29.700 -0.026 0.000 1.137 234 E HN 0.071 nan 8.360 nan 0.000 0.397 235 V N 3.870 123.782 119.914 -0.004 0.000 2.617 235 V HA -0.041 4.079 4.120 0.000 0.000 0.304 235 V C 0.305 176.376 176.094 -0.038 0.000 1.040 235 V CA 0.529 62.835 62.300 0.010 0.000 1.149 235 V CB -0.167 31.670 31.823 0.023 0.000 0.914 235 V HN 0.523 nan 8.190 nan 0.000 0.487 236 K N 3.184 123.586 120.400 0.003 0.000 2.340 236 K HA 0.848 5.168 4.320 0.000 0.000 0.244 236 K C 0.052 176.698 176.600 0.077 0.000 0.973 236 K CA -0.423 55.851 56.287 -0.022 0.000 0.828 236 K CB 2.400 34.901 32.500 0.002 0.000 1.226 236 K HN 0.831 nan 8.250 nan 0.000 0.437 237 G N -0.022 108.885 108.800 0.179 0.000 2.684 237 G HA2 0.397 4.357 3.960 0.000 0.000 0.290 237 G HA3 0.397 4.357 3.960 0.000 0.000 0.290 237 G C -1.914 173.208 174.900 0.370 0.000 1.425 237 G CA -0.276 45.043 45.100 0.366 0.000 0.822 237 G HN 0.552 nan 8.290 nan 0.000 0.482 238 H N 0.292 119.458 119.070 0.161 0.000 2.934 238 H HA 0.310 4.867 4.556 0.000 0.000 0.340 238 H C -1.154 174.219 175.328 0.076 0.000 1.008 238 H CA -0.574 55.494 56.048 0.033 0.000 1.317 238 H CB 1.308 31.073 29.762 0.005 0.000 1.670 238 H HN 0.368 nan 8.280 nan 0.000 0.516 239 Y N 5.597 125.681 120.300 -0.360 0.000 2.730 239 Y HA 0.107 4.657 4.550 0.000 0.000 0.354 239 Y C 0.700 176.508 175.900 -0.153 0.000 1.139 239 Y CA -0.527 57.421 58.100 -0.253 0.000 1.516 239 Y CB -0.641 37.615 38.460 -0.340 0.000 1.204 239 Y HN 0.330 nan 8.280 nan 0.000 0.520 240 L N 3.677 124.944 121.223 0.074 0.000 2.319 240 L HA 0.181 4.521 4.340 0.000 0.000 0.280 240 L C 0.665 177.544 176.870 0.016 0.000 1.099 240 L CA -0.047 54.739 54.840 -0.090 0.000 0.828 240 L CB 0.470 42.112 42.059 -0.694 0.000 1.150 240 L HN 0.606 nan 8.230 nan 0.000 0.442 241 N N 1.856 120.644 118.700 0.148 0.000 2.420 241 N HA 0.181 4.921 4.740 0.000 0.000 0.262 241 N C 0.571 176.222 175.510 0.234 0.000 1.144 241 N CA -0.127 53.035 53.050 0.186 0.000 0.952 241 N CB 1.057 39.639 38.487 0.159 0.000 1.081 241 N HN 0.772 nan 8.380 nan 0.000 0.480 242 A N 2.723 125.641 122.820 0.163 0.000 2.275 242 A HA 0.067 4.387 4.320 0.000 0.000 0.212 242 A C 0.708 178.316 177.584 0.039 0.000 1.201 242 A CA 0.016 52.094 52.037 0.068 0.000 0.843 242 A CB 0.045 19.055 19.000 0.017 0.000 0.873 242 A HN 0.576 nan 8.150 nan 0.000 0.492 243 T N 1.739 116.365 114.554 0.121 0.000 2.908 243 T HA 0.453 4.803 4.350 0.000 0.000 0.301 243 T C 0.202 174.897 174.700 -0.008 0.000 1.019 243 T CA 0.972 63.137 62.100 0.110 0.000 1.152 243 T CB 0.681 69.555 68.868 0.010 0.000 0.966 243 T HN 0.754 nan 8.240 nan 0.000 0.540 244 A N 2.278 125.089 122.820 -0.016 0.000 2.581 244 A HA 0.777 5.097 4.320 0.000 0.000 0.290 244 A C 1.240 178.794 177.584 -0.049 0.000 1.119 244 A CA -0.288 51.705 52.037 -0.075 0.000 0.670 244 A CB 0.568 19.474 19.000 -0.156 0.000 1.280 244 A HN 0.761 nan 8.150 nan 0.000 0.425 245 G N -0.690 108.075 108.800 -0.058 0.000 2.484 245 G HA2 0.347 4.307 3.960 0.000 0.000 0.218 245 G HA3 0.347 4.307 3.960 0.000 0.000 0.218 245 G C 0.670 175.547 174.900 -0.039 0.000 1.130 245 G CA 1.820 46.895 45.100 -0.042 0.000 0.784 245 G HN 1.683 nan 8.290 nan 0.000 0.543 246 T N -4.543 109.980 114.554 -0.053 0.000 2.864 246 T HA 0.288 4.638 4.350 0.000 0.000 0.299 246 T C 0.874 175.535 174.700 -0.066 0.000 1.166 246 T CA -0.224 61.847 62.100 -0.049 0.000 1.007 246 T CB 1.346 70.186 68.868 -0.047 0.000 1.219 246 T HN -0.094 nan 8.240 nan 0.000 0.506 247 C N 0.718 119.983 119.300 -0.058 0.000 2.413 247 C HA -0.038 4.422 4.460 0.000 0.000 0.276 247 C C 2.635 177.563 174.990 -0.103 0.000 1.248 247 C CA 1.136 60.108 59.018 -0.077 0.000 1.742 247 C CB -1.337 26.369 27.740 -0.056 0.000 2.017 247 C HN 1.027 nan 8.230 nan 0.000 0.481 248 E N 0.781 120.929 120.200 -0.086 0.000 2.077 248 E HA -0.152 4.198 4.350 0.000 0.000 0.193 248 E C 2.234 178.758 176.600 -0.127 0.000 0.989 248 E CA 0.995 57.340 56.400 -0.091 0.000 0.800 248 E CB -0.288 29.375 29.700 -0.060 0.000 0.746 248 E HN 0.530 nan 8.360 nan 0.000 0.452 249 E N 0.258 120.375 120.200 -0.137 0.000 2.051 249 E HA -0.183 4.168 4.350 0.000 0.000 0.192 249 E C 2.050 178.468 176.600 -0.303 0.000 0.991 249 E CA 0.884 57.159 56.400 -0.208 0.000 0.799 249 E CB -0.338 29.250 29.700 -0.186 0.000 0.748 249 E HN 0.319 nan 8.360 nan 0.000 0.449 250 M N -0.127 119.331 119.600 -0.237 0.000 2.082 250 M HA -0.225 4.255 4.480 0.000 0.000 0.258 250 M C 1.998 178.123 176.300 -0.292 0.000 1.069 250 M CA 1.535 56.689 55.300 -0.244 0.000 1.102 250 M CB -0.041 32.453 32.600 -0.178 0.000 1.336 250 M HN 0.037 nan 8.290 nan 0.000 0.404 251 M N 0.077 119.510 119.600 -0.278 0.000 2.117 251 M HA -0.199 4.281 4.480 0.000 0.000 0.262 251 M C 2.025 178.128 176.300 -0.328 0.000 1.065 251 M CA 1.750 56.841 55.300 -0.348 0.000 1.114 251 M CB -1.283 31.153 32.600 -0.273 0.000 1.361 251 M HN 0.291 nan 8.290 nan 0.000 0.408 252 K N -0.158 120.083 120.400 -0.264 0.000 2.063 252 K HA -0.150 4.170 4.320 0.000 0.000 0.208 252 K C 2.128 178.555 176.600 -0.289 0.000 1.048 252 K CA 1.409 57.574 56.287 -0.204 0.000 0.928 252 K CB 0.039 32.443 32.500 -0.160 0.000 0.713 252 K HN 0.272 nan 8.250 nan 0.000 0.442 253 R N -0.424 119.741 120.500 -0.558 0.000 2.090 253 R HA -0.038 4.302 4.340 0.000 0.000 0.228 253 R C 2.323 178.604 176.300 -0.031 0.000 1.110 253 R CA 1.096 56.826 56.100 -0.617 0.000 0.973 253 R CB -0.244 29.570 30.300 -0.811 0.000 0.869 253 R HN 0.165 nan 8.270 nan 0.000 0.440 254 A N 1.188 123.925 122.820 -0.137 0.000 1.902 254 A HA -0.043 4.277 4.320 0.000 0.000 0.217 254 A C 1.400 178.990 177.584 0.011 0.000 1.181 254 A CA 0.836 52.822 52.037 -0.084 0.000 0.623 254 A CB -0.469 18.310 19.000 -0.368 0.000 0.818 254 A HN 0.049 nan 8.150 nan 0.000 0.443 258 K N 0.546 121.072 120.400 0.210 0.000 2.063 258 K HA -0.197 4.123 4.320 0.000 0.000 0.208 258 K C 1.325 178.011 176.600 0.143 0.000 1.048 258 K CA 1.882 58.273 56.287 0.173 0.000 0.928 258 K CB -0.137 32.497 32.500 0.223 0.000 0.713 258 K HN 0.438 nan 8.250 nan 0.000 0.442 259 E N 0.763 121.056 120.200 0.156 0.000 2.204 259 E HA -0.126 4.224 4.350 0.000 0.000 0.194 259 E C 2.027 178.703 176.600 0.126 0.000 0.989 259 E CA 0.725 57.200 56.400 0.125 0.000 0.824 259 E CB -0.048 29.724 29.700 0.119 0.000 0.756 259 E HN 0.416 nan 8.360 nan 0.000 0.477 260 L N -0.336 120.983 121.223 0.161 0.000 2.554 260 L HA 0.081 4.421 4.340 0.000 0.000 0.226 260 L C 1.478 178.477 176.870 0.216 0.000 1.137 260 L CA 0.509 55.458 54.840 0.182 0.000 0.863 260 L CB -0.231 41.947 42.059 0.198 0.000 0.985 260 L HN 0.209 nan 8.230 nan 0.000 0.451 261 G N 0.572 109.474 108.800 0.169 0.000 2.155 261 G HA2 -0.281 3.679 3.960 0.000 0.000 0.257 261 G HA3 -0.281 3.679 3.960 0.000 0.000 0.257 261 G C 0.458 175.474 174.900 0.193 0.000 0.983 261 G CA 0.335 45.535 45.100 0.167 0.000 0.676 261 G HN 0.288 nan 8.290 nan 0.000 0.528 262 V N -1.925 118.079 119.914 0.150 0.000 2.924 262 V HA 0.612 4.732 4.120 0.000 0.000 0.305 262 V C 0.119 176.246 176.094 0.054 0.000 1.073 262 V CA -0.688 61.656 62.300 0.074 0.000 1.098 262 V CB 1.047 32.877 31.823 0.012 0.000 1.000 262 V HN 0.062 nan 8.190 nan 0.000 0.484 263 P HA 0.195 nan 4.420 nan 0.000 0.222 263 P C 0.191 177.507 177.300 0.026 0.000 1.153 263 P CA 0.929 64.040 63.100 0.018 0.000 0.798 263 P CB 0.411 32.205 31.700 0.157 0.000 0.796 264 I N -0.461 120.174 120.570 0.109 0.000 2.692 264 I HA 0.364 4.534 4.170 0.000 0.000 0.293 264 I C -1.100 175.066 176.117 0.081 0.000 1.200 264 I CA -1.586 59.788 61.300 0.123 0.000 1.036 264 I CB 2.229 40.332 38.000 0.172 0.000 1.258 264 I HN -0.247 nan 8.210 nan 0.000 0.421 265 I N 4.628 125.229 120.570 0.052 0.000 3.067 265 I HA 0.694 4.864 4.170 0.000 0.000 0.312 265 I C -0.841 175.304 176.117 0.046 0.000 1.073 265 I CA -0.961 60.370 61.300 0.051 0.000 1.016 265 I CB 2.159 40.198 38.000 0.066 0.000 1.227 265 I HN 0.713 nan 8.210 nan 0.000 0.456 266 M N 1.655 121.317 119.600 0.103 0.000 2.690 266 M HA 0.639 5.119 4.480 0.000 0.000 0.302 266 M C -1.515 174.903 176.300 0.197 0.000 1.234 266 M CA -0.552 54.841 55.300 0.154 0.000 0.853 266 M CB 2.195 34.949 32.600 0.256 0.000 1.748 266 M HN 0.783 nan 8.290 nan 0.000 0.469 267 H N -0.184 118.923 119.070 0.061 0.000 2.954 267 H HA 0.432 4.988 4.556 0.000 0.000 0.361 267 H C -1.952 173.418 175.328 0.071 0.000 1.122 267 H CA -0.538 55.534 56.048 0.039 0.000 1.217 267 H CB 1.689 31.459 29.762 0.012 0.000 1.776 267 H HN 0.761 nan 8.280 nan 0.000 0.533 268 D N 5.092 125.232 120.400 -0.433 0.000 2.422 268 D HA -0.008 4.632 4.640 0.000 0.000 0.227 268 D C 0.770 176.747 176.300 -0.537 0.000 1.190 268 D CA -0.140 53.667 54.000 -0.320 0.000 0.905 268 D CB -0.091 40.565 40.800 -0.242 0.000 1.034 268 D HN 0.636 nan 8.370 nan 0.000 0.507 269 Y N 1.038 121.073 120.300 -0.442 0.000 2.439 269 Y HA 0.005 4.555 4.550 0.000 0.000 0.292 269 Y C 1.264 176.883 175.900 -0.468 0.000 1.130 269 Y CA 0.720 58.585 58.100 -0.392 0.000 1.254 269 Y CB -0.378 37.937 38.460 -0.242 0.000 1.000 269 Y HN 0.230 nan 8.280 nan 0.000 0.554 270 L N 0.316 121.028 121.223 -0.851 0.000 2.202 270 L HA -0.021 4.319 4.340 0.000 0.000 0.205 270 L C 2.602 179.220 176.870 -0.421 0.000 1.083 270 L CA 1.326 55.697 54.840 -0.781 0.000 0.790 270 L CB -0.689 40.932 42.059 -0.730 0.000 0.942 270 L HN 0.383 nan 8.230 nan 0.000 0.452 271 T N -3.350 111.012 114.554 -0.320 0.000 2.942 271 T HA -0.009 4.341 4.350 0.000 0.000 0.265 271 T C 1.880 176.470 174.700 -0.183 0.000 1.062 271 T CA 0.862 62.836 62.100 -0.210 0.000 1.139 271 T CB -0.491 68.281 68.868 -0.161 0.000 0.883 271 T HN 0.309 nan 8.240 nan 0.000 0.468 272 G N 1.330 109.989 108.800 -0.234 0.000 2.396 272 G HA2 0.438 4.398 3.960 0.000 0.000 0.214 272 G HA3 0.438 4.398 3.960 0.000 0.000 0.214 272 G C 0.863 175.740 174.900 -0.038 0.000 1.166 272 G CA 0.212 45.255 45.100 -0.095 0.000 0.793 272 G HN 1.242 nan 8.290 nan 0.000 0.533 273 G N -1.890 106.832 108.800 -0.130 0.000 2.587 273 G HA2 -0.023 3.937 3.960 0.000 0.000 0.686 273 G HA3 -0.023 3.937 3.960 0.000 0.000 0.686 273 G C 0.129 174.988 174.900 -0.069 0.000 1.236 273 G CA -0.183 44.823 45.100 -0.157 0.000 0.820 273 G HN 0.087 nan 8.290 nan 0.000 0.645 274 F N 0.611 120.563 119.950 0.003 0.000 2.171 274 F HA -0.019 4.508 4.527 0.000 0.000 0.300 274 F C 3.097 178.918 175.800 0.036 0.000 1.090 274 F CA 2.318 60.331 58.000 0.022 0.000 1.293 274 F CB -0.527 38.429 39.000 -0.074 0.000 1.013 274 F HN 0.556 nan 8.300 nan 0.000 0.486 275 T N -0.271 114.399 114.554 0.193 0.000 2.708 275 T HA -0.172 4.178 4.350 0.000 0.000 0.266 275 T C 2.323 177.065 174.700 0.070 0.000 1.037 275 T CA 1.399 63.569 62.100 0.116 0.000 1.146 275 T CB -0.669 68.248 68.868 0.081 0.000 0.865 275 T HN 0.278 nan 8.240 nan 0.000 0.435 276 A N 2.016 124.870 122.820 0.057 0.000 1.902 276 A HA -0.151 4.169 4.320 0.000 0.000 0.217 276 A C 2.263 179.802 177.584 -0.075 0.000 1.181 276 A CA 1.651 53.684 52.037 -0.007 0.000 0.623 276 A CB -0.780 18.232 19.000 0.021 0.000 0.818 276 A HN 0.537 nan 8.150 nan 0.000 0.443 277 N N -0.465 118.262 118.700 0.044 0.000 2.084 277 N HA -0.143 4.597 4.740 0.000 0.000 0.190 277 N C 1.650 177.173 175.510 0.022 0.000 1.030 277 N CA 2.065 55.133 53.050 0.030 0.000 0.849 277 N CB -0.216 38.424 38.487 0.254 0.000 1.012 277 N HN 0.434 nan 8.380 nan 0.000 0.423 278 T N 0.215 114.820 114.554 0.086 0.000 2.684 278 T HA -0.081 4.269 4.350 0.000 0.000 0.267 278 T C 2.144 176.860 174.700 0.026 0.000 1.036 278 T CA 1.407 63.551 62.100 0.073 0.000 1.148 278 T CB -0.386 68.545 68.868 0.105 0.000 0.863 278 T HN 0.203 nan 8.240 nan 0.000 0.436 279 S N 1.217 116.921 115.700 0.007 0.000 2.359 279 S HA -0.075 4.395 4.470 0.000 0.000 0.224 279 S C 1.949 176.545 174.600 -0.006 0.000 1.035 279 S CA 0.915 59.112 58.200 -0.005 0.000 1.018 279 S CB -0.563 62.621 63.200 -0.027 0.000 0.876 279 S HN 0.250 nan 8.310 nan 0.000 0.448 280 L N 1.782 122.961 121.223 -0.074 0.000 2.046 280 L HA -0.038 4.302 4.340 0.000 0.000 0.208 280 L C 2.389 179.268 176.870 0.015 0.000 1.077 280 L CA 1.946 56.740 54.840 -0.076 0.000 0.747 280 L CB -1.113 40.794 42.059 -0.253 0.000 0.896 280 L HN 0.263 nan 8.230 nan 0.000 0.432 281 A N -0.419 122.396 122.820 -0.009 0.000 1.908 281 A HA -0.214 4.106 4.320 0.000 0.000 0.218 281 A C 2.279 179.862 177.584 -0.001 0.000 1.181 281 A CA 2.169 54.204 52.037 -0.003 0.000 0.627 281 A CB -0.896 18.098 19.000 -0.010 0.000 0.818 281 A HN 0.510 nan 8.150 nan 0.000 0.445 282 I N -2.165 118.414 120.570 0.014 0.000 2.226 282 I HA -0.264 3.906 4.170 0.000 0.000 0.245 282 I C 2.447 178.574 176.117 0.017 0.000 1.100 282 I CA 1.729 63.032 61.300 0.005 0.000 1.374 282 I CB -0.389 37.618 38.000 0.012 0.000 1.057 282 I HN 0.550 nan 8.210 nan 0.000 0.413 283 Y N 0.940 121.213 120.300 -0.045 0.000 2.181 283 Y HA -0.325 4.225 4.550 0.000 0.000 0.288 283 Y C 2.727 178.611 175.900 -0.026 0.000 1.146 283 Y CA 1.678 59.758 58.100 -0.034 0.000 1.164 283 Y CB -0.394 38.043 38.460 -0.037 0.000 0.982 283 Y HN 0.184 nan 8.280 nan 0.000 0.515 284 C N 0.225 119.583 119.300 0.096 0.000 2.429 284 C HA -0.151 4.309 4.460 0.000 0.000 0.277 284 C C 2.742 177.688 174.990 -0.073 0.000 1.262 284 C CA 1.448 60.492 59.018 0.045 0.000 1.733 284 C CB -1.247 26.551 27.740 0.097 0.000 2.010 284 C HN 0.588 nan 8.230 nan 0.000 0.483 285 R N 1.809 122.221 120.500 -0.146 0.000 2.083 285 R HA -0.109 4.231 4.340 0.000 0.000 0.237 285 R C 1.472 177.679 176.300 -0.154 0.000 1.137 285 R CA 2.065 58.035 56.100 -0.216 0.000 0.951 285 R CB -0.839 29.354 30.300 -0.177 0.000 0.851 285 R HN 0.436 nan 8.270 nan 0.000 0.434 286 D N -0.414 119.880 120.400 -0.177 0.000 2.312 286 D HA -0.039 4.601 4.640 0.000 0.000 0.211 286 D C 0.464 176.623 176.300 -0.235 0.000 0.964 286 D CA 0.827 54.714 54.000 -0.189 0.000 0.877 286 D CB 0.021 40.704 40.800 -0.195 0.000 0.924 286 D HN 0.376 nan 8.370 nan 0.000 0.515 287 N N -0.721 117.797 118.700 -0.303 0.000 2.159 287 N HA 0.116 4.856 4.740 0.000 0.000 0.217 287 N C 0.781 176.219 175.510 -0.121 0.000 1.223 287 N CA 0.365 53.249 53.050 -0.277 0.000 0.896 287 N CB 1.948 40.112 38.487 -0.538 0.000 1.064 287 N HN 0.058 nan 8.380 nan 0.000 0.518 288 G N 1.805 110.585 108.800 -0.035 0.000 2.225 288 G HA2 -0.254 3.706 3.960 0.000 0.000 0.264 288 G HA3 -0.254 3.706 3.960 0.000 0.000 0.264 288 G C -0.262 174.585 174.900 -0.088 0.000 1.060 288 G CA 0.032 45.146 45.100 0.023 0.000 0.833 288 G HN 0.224 nan 8.290 nan 0.000 0.498 289 L N -0.330 120.918 121.223 0.040 0.000 2.309 289 L HA 0.639 4.979 4.340 0.000 0.000 0.282 289 L C 0.874 177.797 176.870 0.088 0.000 1.036 289 L CA -1.155 53.672 54.840 -0.021 0.000 0.806 289 L CB 1.067 43.178 42.059 0.087 0.000 1.220 289 L HN 0.149 nan 8.230 nan 0.000 0.429 290 F N 2.979 122.931 119.950 0.004 0.000 2.410 290 F HA 0.220 4.747 4.527 0.000 0.000 0.334 290 F C 0.122 175.868 175.800 -0.090 0.000 1.134 290 F CA -0.580 57.391 58.000 -0.049 0.000 1.227 290 F CB 1.037 39.919 39.000 -0.196 0.000 1.194 290 F HN 0.224 nan 8.300 nan 0.000 0.571 291 L N 3.323 124.591 121.223 0.075 0.000 2.377 291 L HA 0.313 4.653 4.340 0.000 0.000 0.270 291 L C -1.078 175.657 176.870 -0.225 0.000 0.991 291 L CA -0.507 54.305 54.840 -0.047 0.000 0.851 291 L CB 0.671 42.729 42.059 -0.002 0.000 1.218 291 L HN 0.516 nan 8.230 nan 0.000 0.420 292 H N 5.434 124.264 119.070 -0.399 0.000 2.562 292 H HA 0.563 5.119 4.556 0.000 0.000 0.314 292 H C -0.808 174.422 175.328 -0.163 0.000 1.079 292 H CA -0.523 55.236 56.048 -0.481 0.000 1.349 292 H CB 0.736 29.935 29.762 -0.939 0.000 1.432 292 H HN 0.502 nan 8.280 nan 0.000 0.479 293 I N 5.758 125.993 120.570 -0.558 0.000 2.336 293 I HA 0.124 4.294 4.170 0.000 0.000 0.292 293 I C 0.178 176.125 176.117 -0.284 0.000 0.991 293 I CA -0.379 60.739 61.300 -0.303 0.000 1.227 293 I CB 0.876 38.689 38.000 -0.313 0.000 1.366 293 I HN 0.728 nan 8.210 nan 0.000 0.466 294 H N 7.481 126.459 119.070 -0.152 0.000 2.458 294 H HA 0.356 4.912 4.556 0.000 0.000 0.330 294 H C 0.197 175.479 175.328 -0.077 0.000 1.111 294 H CA -0.513 55.396 56.048 -0.232 0.000 1.245 294 H CB 1.533 31.191 29.762 -0.172 0.000 1.456 294 H HN 0.597 nan 8.280 nan 0.000 0.488 295 R N 3.046 123.333 120.500 -0.354 0.000 2.586 295 R HA 0.436 4.776 4.340 0.000 0.000 0.306 295 R C 0.148 176.449 176.300 0.001 0.000 1.079 295 R CA -0.491 55.585 56.100 -0.039 0.000 1.083 295 R CB 0.046 30.300 30.300 -0.077 0.000 1.306 295 R HN 0.372 nan 8.270 nan 0.000 0.567 296 A N 1.583 124.514 122.820 0.185 0.000 2.598 296 A HA 0.001 4.321 4.320 0.000 0.000 0.239 296 A C 1.001 178.588 177.584 0.005 0.000 1.032 296 A CA 1.017 53.160 52.037 0.176 0.000 0.760 296 A CB -0.198 18.883 19.000 0.134 0.000 0.946 296 A HN 0.863 nan 8.150 nan 0.000 0.512 297 M N 0.242 119.835 119.600 -0.012 0.000 2.995 297 M HA -0.315 4.165 4.480 0.000 0.000 0.207 297 M C 1.125 177.371 176.300 -0.089 0.000 0.593 297 M CA 1.934 57.187 55.300 -0.079 0.000 0.791 297 M CB -2.004 30.529 32.600 -0.111 0.000 2.827 297 M HN 1.289 nan 8.290 nan 0.000 0.293 298 H N -0.744 118.261 119.070 -0.110 0.000 2.353 298 H HA 0.121 4.677 4.556 0.000 0.000 0.298 298 H C 1.701 177.001 175.328 -0.048 0.000 1.103 298 H CA 2.163 58.176 56.048 -0.058 0.000 1.293 298 H CB -0.564 29.203 29.762 0.008 0.000 1.372 298 H HN 0.504 nan 8.280 nan 0.000 0.501 299 A N 1.080 123.378 122.820 -0.870 0.000 2.119 299 A HA 0.020 4.340 4.320 0.000 0.000 0.217 299 A C 2.479 179.914 177.584 -0.249 0.000 1.153 299 A CA 0.965 52.644 52.037 -0.596 0.000 0.692 299 A CB -0.647 17.979 19.000 -0.624 0.000 0.799 299 A HN 0.368 nan 8.150 nan 0.000 0.458 300 V N -0.266 119.536 119.914 -0.186 0.000 2.490 300 V HA -0.237 3.883 4.120 0.000 0.000 0.250 300 V C 2.178 178.242 176.094 -0.050 0.000 1.061 300 V CA 2.129 64.372 62.300 -0.095 0.000 1.064 300 V CB -0.490 31.285 31.823 -0.079 0.000 0.670 300 V HN 0.625 nan 8.190 nan 0.000 0.461 301 I N 0.409 120.949 120.570 -0.049 0.000 2.927 301 I HA 0.005 4.175 4.170 0.000 0.000 0.268 301 I C 1.661 177.787 176.117 0.015 0.000 1.153 301 I CA 0.977 62.274 61.300 -0.005 0.000 1.459 301 I CB -0.027 37.979 38.000 0.009 0.000 1.149 301 I HN 0.439 nan 8.210 nan 0.000 0.443 302 D N -0.377 120.020 120.400 -0.005 0.000 2.433 302 D HA -0.024 4.616 4.640 0.000 0.000 0.211 302 D C 1.826 178.118 176.300 -0.014 0.000 1.114 302 D CA -0.025 53.982 54.000 0.012 0.000 0.837 302 D CB 0.059 40.900 40.800 0.069 0.000 0.984 302 D HN -0.065 nan 8.370 nan 0.000 0.505 303 R N 0.213 120.696 120.500 -0.028 0.000 2.062 303 R HA 0.062 4.402 4.340 0.000 0.000 0.229 303 R C 0.438 176.759 176.300 0.034 0.000 1.128 303 R CA 1.131 57.218 56.100 -0.022 0.000 0.960 303 R CB -0.155 30.112 30.300 -0.055 0.000 0.855 303 R HN 0.032 nan 8.270 nan 0.000 0.432 304 Q N 0.532 120.366 119.800 0.057 0.000 2.261 304 Q HA 0.085 4.426 4.340 0.000 0.000 0.252 304 Q C 0.356 176.426 176.000 0.116 0.000 0.915 304 Q CA 0.093 55.946 55.803 0.083 0.000 0.915 304 Q CB 1.377 30.171 28.738 0.092 0.000 1.204 304 Q HN 0.233 nan 8.270 nan 0.000 0.421 305 R N 2.289 122.856 120.500 0.112 0.000 2.115 305 R HA -0.143 4.197 4.340 0.000 0.000 0.230 305 R C 1.282 177.656 176.300 0.122 0.000 1.111 305 R CA 1.641 57.815 56.100 0.123 0.000 0.976 305 R CB 0.292 30.652 30.300 0.100 0.000 0.870 305 R HN 0.648 nan 8.270 nan 0.000 0.445 306 N N -1.113 117.663 118.700 0.127 0.000 2.424 306 N HA -0.104 4.636 4.740 0.000 0.000 0.178 306 N C -0.395 175.241 175.510 0.210 0.000 1.060 306 N CA 0.723 53.855 53.050 0.137 0.000 0.901 306 N CB 0.112 38.667 38.487 0.114 0.000 0.979 306 N HN 0.264 nan 8.380 nan 0.000 0.451 307 H N -1.510 117.629 119.070 0.116 0.000 3.087 307 H HA 0.565 5.121 4.556 0.000 0.000 0.348 307 H C -0.002 175.434 175.328 0.179 0.000 1.092 307 H CA 0.330 56.479 56.048 0.168 0.000 1.285 307 H CB 1.341 31.189 29.762 0.144 0.000 1.875 307 H HN 0.332 nan 8.280 nan 0.000 0.512 308 G N 2.576 111.364 108.800 -0.020 0.000 2.236 308 G HA2 0.025 3.985 3.960 0.000 0.000 0.231 308 G HA3 0.025 3.985 3.960 0.000 0.000 0.231 308 G C -1.601 173.325 174.900 0.043 0.000 1.334 308 G CA -0.318 44.790 45.100 0.013 0.000 1.137 308 G HN 0.623 nan 8.290 nan 0.000 0.482 309 I N 1.051 121.632 120.570 0.019 0.000 2.499 309 I HA 0.339 4.509 4.170 0.000 0.000 0.288 309 I C 0.263 176.431 176.117 0.086 0.000 1.048 309 I CA -0.875 60.445 61.300 0.033 0.000 1.062 309 I CB 1.982 39.965 38.000 -0.029 0.000 1.238 309 I HN 0.674 nan 8.210 nan 0.000 0.426 310 H N 4.708 123.797 119.070 0.032 0.000 2.852 310 H HA -0.010 4.546 4.556 0.000 0.000 0.362 310 H C 0.381 175.767 175.328 0.097 0.000 1.122 310 H CA 0.683 56.782 56.048 0.085 0.000 1.419 310 H CB 1.066 30.871 29.762 0.071 0.000 1.401 310 H HN 0.658 nan 8.280 nan 0.000 0.609 311 F N 4.625 124.301 119.950 -0.457 0.000 2.269 311 F HA -0.168 4.359 4.527 0.000 0.000 0.301 311 F C 2.604 178.309 175.800 -0.158 0.000 1.082 311 F CA 1.505 59.329 58.000 -0.293 0.000 1.360 311 F CB -0.110 38.588 39.000 -0.503 0.000 1.041 311 F HN 0.659 nan 8.300 nan 0.000 0.512 312 R N -0.346 120.200 120.500 0.076 0.000 2.120 312 R HA -0.107 4.233 4.340 0.000 0.000 0.234 312 R C 1.710 177.972 176.300 -0.063 0.000 1.123 312 R CA 1.879 58.000 56.100 0.034 0.000 0.975 312 R CB -1.356 29.169 30.300 0.375 0.000 0.866 312 R HN 0.304 nan 8.270 nan 0.000 0.446 313 V N 1.803 121.708 119.914 -0.014 0.000 2.407 313 V HA -0.124 3.996 4.120 0.000 0.000 0.245 313 V C 2.435 178.548 176.094 0.033 0.000 1.041 313 V CA 1.301 63.603 62.300 0.003 0.000 1.040 313 V CB -0.351 31.458 31.823 -0.022 0.000 0.671 313 V HN 0.262 nan 8.190 nan 0.000 0.455 314 L N 0.268 121.462 121.223 -0.049 0.000 2.131 314 L HA -0.134 4.206 4.340 0.000 0.000 0.210 314 L C 2.671 179.446 176.870 -0.158 0.000 1.092 314 L CA 1.452 56.317 54.840 0.041 0.000 0.759 314 L CB -0.779 41.289 42.059 0.014 0.000 0.903 314 L HN 0.367 nan 8.230 nan 0.000 0.435 315 A N 0.182 122.635 122.820 -0.611 0.000 1.897 315 A HA -0.153 4.167 4.320 0.000 0.000 0.215 315 A C 2.344 179.822 177.584 -0.177 0.000 1.181 315 A CA 1.207 52.930 52.037 -0.523 0.000 0.620 315 A CB -0.234 18.350 19.000 -0.693 0.000 0.821 315 A HN 0.265 nan 8.150 nan 0.000 0.443 316 K N -0.106 120.280 120.400 -0.023 0.000 2.063 316 K HA -0.112 4.208 4.320 0.000 0.000 0.208 316 K C 2.301 178.956 176.600 0.093 0.000 1.048 316 K CA 1.204 57.603 56.287 0.187 0.000 0.928 316 K CB -0.345 32.303 32.500 0.246 0.000 0.713 316 K HN 0.435 nan 8.250 nan 0.000 0.442 317 A N 1.905 124.764 122.820 0.065 0.000 1.902 317 A HA -0.155 4.165 4.320 0.000 0.000 0.217 317 A C 2.071 179.656 177.584 0.002 0.000 1.181 317 A CA 1.047 53.082 52.037 -0.003 0.000 0.623 317 A CB -0.588 18.438 19.000 0.043 0.000 0.818 317 A HN 0.243 nan 8.150 nan 0.000 0.443 318 L N -0.350 120.889 121.223 0.027 0.000 2.046 318 L HA -0.159 4.181 4.340 0.000 0.000 0.208 318 L C 2.508 179.251 176.870 -0.211 0.000 1.077 318 L CA 2.369 57.095 54.840 -0.190 0.000 0.747 318 L CB -0.800 40.890 42.059 -0.614 0.000 0.896 318 L HN 0.541 nan 8.230 nan 0.000 0.432 319 R N -0.638 119.724 120.500 -0.229 0.000 2.096 319 R HA -0.182 4.158 4.340 0.000 0.000 0.235 319 R C 2.322 178.476 176.300 -0.243 0.000 1.127 319 R CA 1.714 57.628 56.100 -0.310 0.000 0.968 319 R CB -0.096 29.866 30.300 -0.562 0.000 0.861 319 R HN 0.357 nan 8.270 nan 0.000 0.440 320 M N -0.941 118.527 119.600 -0.219 0.000 2.123 320 M HA -0.112 4.369 4.480 0.000 0.000 0.263 320 M C 2.482 178.692 176.300 -0.150 0.000 1.069 320 M CA 1.663 56.744 55.300 -0.365 0.000 1.133 320 M CB -0.167 31.920 32.600 -0.854 0.000 1.356 320 M HN 0.123 nan 8.290 nan 0.000 0.415 321 S N -0.330 115.330 115.700 -0.066 0.000 2.368 321 S HA 0.091 4.561 4.470 0.000 0.000 0.224 321 S C 0.829 175.460 174.600 0.052 0.000 1.029 321 S CA 1.220 59.474 58.200 0.090 0.000 0.988 321 S CB -0.303 63.029 63.200 0.220 0.000 0.838 321 S HN 0.650 nan 8.310 nan 0.000 0.462 322 G N -1.579 107.200 108.800 -0.034 0.000 3.088 322 G HA2 0.422 4.382 3.960 0.000 0.000 0.620 322 G HA3 0.422 4.382 3.960 0.000 0.000 0.620 322 G C -0.343 174.495 174.900 -0.104 0.000 1.375 322 G CA -0.441 44.623 45.100 -0.061 0.000 1.016 322 G HN 1.031 nan 8.290 nan 0.000 0.590 323 G N 0.798 109.518 108.800 -0.132 0.000 2.717 323 G HA2 0.569 4.529 3.960 0.000 0.000 0.300 323 G HA3 0.569 4.529 3.960 0.000 0.000 0.300 323 G C -0.080 174.736 174.900 -0.139 0.000 1.424 323 G CA 0.192 45.199 45.100 -0.155 0.000 1.033 323 G HN 0.356 nan 8.290 nan 0.000 0.577 324 D N 0.119 120.439 120.400 -0.133 0.000 2.194 324 D HA 0.052 4.692 4.640 0.000 0.000 0.204 324 D C 0.466 176.744 176.300 -0.038 0.000 0.964 324 D CA 1.211 55.139 54.000 -0.119 0.000 0.846 324 D CB 0.289 40.987 40.800 -0.170 0.000 0.962 324 D HN 0.615 nan 8.370 nan 0.000 0.490 325 H N -1.052 117.863 119.070 -0.259 0.000 2.747 325 H HA 0.544 5.100 4.556 0.000 0.000 0.371 325 H C -1.165 173.951 175.328 -0.353 0.000 1.161 325 H CA -1.084 54.785 56.048 -0.298 0.000 1.167 325 H CB 2.673 32.241 29.762 -0.324 0.000 1.732 325 H HN -0.134 nan 8.280 nan 0.000 0.544 326 L N 1.767 122.903 121.223 -0.145 0.000 2.482 326 L HA 0.239 4.579 4.340 0.000 0.000 0.263 326 L C -0.875 175.956 176.870 -0.065 0.000 0.957 326 L CA -0.393 54.360 54.840 -0.145 0.000 0.836 326 L CB 1.637 43.621 42.059 -0.125 0.000 1.324 326 L HN 0.711 nan 8.230 nan 0.000 0.406 327 H N 2.455 121.394 119.070 -0.219 0.000 2.928 327 H HA 0.176 4.733 4.556 0.000 0.000 0.338 327 H C 0.287 175.509 175.328 -0.178 0.000 1.047 327 H CA 0.835 56.753 56.048 -0.216 0.000 1.435 327 H CB 1.070 30.638 29.762 -0.324 0.000 1.428 327 H HN 0.776 nan 8.280 nan 0.000 0.590 328 S N 1.784 117.455 115.700 -0.049 0.000 2.632 328 S HA 0.291 4.761 4.470 0.000 0.000 0.237 328 S C 0.942 175.633 174.600 0.152 0.000 1.037 328 S CA 0.123 58.415 58.200 0.154 0.000 1.009 328 S CB 1.069 64.452 63.200 0.305 0.000 0.974 328 S HN 1.083 nan 8.310 nan 0.000 0.544 329 G N 1.165 109.950 108.800 -0.026 0.000 2.746 329 G HA2 -0.087 3.873 3.960 0.000 0.000 0.685 329 G HA3 -0.087 3.873 3.960 0.000 0.000 0.685 329 G C 0.266 175.212 174.900 0.077 0.000 1.350 329 G CA 0.110 45.217 45.100 0.011 0.000 0.837 329 G HN 0.989 nan 8.290 nan 0.000 0.564 330 T N -2.823 111.752 114.554 0.035 0.000 2.985 330 T HA 0.435 4.785 4.350 0.000 0.000 0.254 330 T C 1.926 176.689 174.700 0.104 0.000 1.021 330 T CA 1.343 63.478 62.100 0.058 0.000 0.957 330 T CB 0.390 69.181 68.868 -0.129 0.000 1.047 330 T HN 2.265 nan 8.240 nan 0.000 0.511 331 V N 0.920 120.868 119.914 0.057 0.000 0.489 331 V HA -0.348 3.772 4.120 0.000 0.000 0.092 331 V C 2.159 178.255 176.094 0.003 0.000 2.367 331 V CA 2.146 64.459 62.300 0.021 0.000 3.630 331 V CB -2.003 29.813 31.823 -0.011 0.000 0.914 331 V HN 0.687 nan 8.190 nan 0.000 0.957 332 V N -1.165 118.724 119.914 -0.043 0.000 3.608 332 V HA 0.614 4.734 4.120 0.000 0.000 0.269 332 V C 1.358 177.349 176.094 -0.172 0.000 1.245 332 V CA 1.376 63.630 62.300 -0.076 0.000 1.138 332 V CB -0.227 31.544 31.823 -0.086 0.000 0.841 332 V HN 0.902 nan 8.190 nan 0.000 0.451 333 G N 1.377 110.027 108.800 -0.251 0.000 2.531 333 G HA2 0.243 4.203 3.960 0.000 0.000 0.253 333 G HA3 0.243 4.203 3.960 0.000 0.000 0.253 333 G C 0.778 175.390 174.900 -0.480 0.000 1.439 333 G CA 0.077 44.955 45.100 -0.370 0.000 1.056 333 G HN 0.501 nan 8.290 nan 0.000 0.555 334 K N -1.186 118.711 120.400 -0.839 0.000 2.432 334 K HA 0.168 4.488 4.320 0.000 0.000 0.196 334 K C 0.178 176.565 176.600 -0.356 0.000 1.038 334 K CA 0.311 56.042 56.287 -0.928 0.000 0.986 334 K CB -0.187 31.720 32.500 -0.988 0.000 0.782 334 K HN 0.178 nan 8.250 nan 0.000 0.485 335 L N 1.733 122.810 121.223 -0.243 0.000 2.334 335 L HA 0.311 4.651 4.340 0.000 0.000 0.273 335 L C -0.105 176.723 176.870 -0.070 0.000 1.013 335 L CA -0.934 53.825 54.840 -0.136 0.000 0.816 335 L CB 1.877 43.873 42.059 -0.106 0.000 1.278 335 L HN 0.093 nan 8.230 nan 0.000 0.431 336 E N 0.777 120.953 120.200 -0.041 0.000 2.373 336 E HA 0.489 4.839 4.350 0.000 0.000 0.267 336 E C -0.374 176.248 176.600 0.036 0.000 1.032 336 E CA -0.083 56.322 56.400 0.008 0.000 0.889 336 E CB 0.844 30.548 29.700 0.007 0.000 0.984 336 E HN 0.742 nan 8.360 nan 0.000 0.425 337 G N 4.131 112.970 108.800 0.065 0.000 1.974 337 G HA2 -0.028 3.932 3.960 0.000 0.000 0.303 337 G HA3 -0.028 3.932 3.960 0.000 0.000 0.303 337 G C -1.032 173.916 174.900 0.080 0.000 2.080 337 G CA -0.728 44.433 45.100 0.102 0.000 0.896 337 G HN 0.463 nan 8.290 nan 0.000 0.514 338 E N 2.244 122.500 120.200 0.094 0.000 2.392 338 E HA 0.121 4.471 4.350 0.000 0.000 0.264 338 E C 1.466 178.068 176.600 0.003 0.000 1.024 338 E CA -0.528 55.907 56.400 0.058 0.000 0.903 338 E CB 0.997 30.744 29.700 0.078 0.000 0.963 338 E HN 0.581 nan 8.360 nan 0.000 0.432 339 R N 3.185 123.670 120.500 -0.025 0.000 2.097 339 R HA -0.196 4.144 4.340 0.000 0.000 0.236 339 R C 1.448 177.678 176.300 -0.117 0.000 1.135 339 R CA 1.802 57.851 56.100 -0.084 0.000 0.934 339 R CB 0.042 30.302 30.300 -0.067 0.000 0.846 339 R HN 0.503 nan 8.270 nan 0.000 0.431 340 E N 0.081 120.238 120.200 -0.072 0.000 2.072 340 E HA -0.118 4.232 4.350 0.000 0.000 0.191 340 E C 2.140 178.689 176.600 -0.085 0.000 0.985 340 E CA 0.977 57.332 56.400 -0.075 0.000 0.801 340 E CB -0.331 29.344 29.700 -0.041 0.000 0.750 340 E HN 0.212 nan 8.360 nan 0.000 0.452 341 V N 1.397 121.290 119.914 -0.035 0.000 2.332 341 V HA -0.255 3.865 4.120 0.000 0.000 0.248 341 V C 2.329 178.281 176.094 -0.236 0.000 1.055 341 V CA 2.201 64.518 62.300 0.028 0.000 1.038 341 V CB -0.765 31.188 31.823 0.217 0.000 0.651 341 V HN 0.293 nan 8.190 nan 0.000 0.450 342 T N 0.118 114.422 114.554 -0.417 0.000 2.737 342 T HA -0.064 4.286 4.350 0.000 0.000 0.265 342 T C 1.880 176.105 174.700 -0.792 0.000 1.038 342 T CA 1.325 62.859 62.100 -0.944 0.000 1.144 342 T CB -0.259 68.356 68.868 -0.421 0.000 0.866 342 T HN 0.291 nan 8.240 nan 0.000 0.434 343 L N 0.756 121.724 121.223 -0.425 0.000 2.131 343 L HA -0.038 4.302 4.340 0.000 0.000 0.210 343 L C 2.925 179.675 176.870 -0.200 0.000 1.092 343 L CA 1.239 55.905 54.840 -0.290 0.000 0.759 343 L CB -0.995 40.940 42.059 -0.207 0.000 0.903 343 L HN 0.355 nan 8.230 nan 0.000 0.435 344 G N 1.128 109.818 108.800 -0.182 0.000 2.480 344 G HA2 -0.326 3.634 3.960 0.000 0.000 0.216 344 G HA3 -0.326 3.634 3.960 0.000 0.000 0.216 344 G C 1.288 176.221 174.900 0.054 0.000 1.200 344 G CA 1.082 46.156 45.100 -0.044 0.000 0.782 344 G HN 0.480 nan 8.290 nan 0.000 0.554 345 F N 0.632 120.671 119.950 0.148 0.000 2.456 345 F HA 0.251 4.778 4.527 0.000 0.000 0.298 345 F C 2.185 178.076 175.800 0.151 0.000 1.104 345 F CA -0.013 58.091 58.000 0.175 0.000 1.435 345 F CB -0.888 38.263 39.000 0.252 0.000 1.078 345 F HN 0.001 nan 8.300 nan 0.000 0.546 346 V N 1.336 121.339 119.914 0.148 0.000 2.295 346 V HA -0.262 3.858 4.120 0.000 0.000 0.246 346 V C 2.172 178.344 176.094 0.130 0.000 1.049 346 V CA 2.341 64.748 62.300 0.179 0.000 1.024 346 V CB -0.700 31.171 31.823 0.081 0.000 0.648 346 V HN 0.221 nan 8.190 nan 0.000 0.447 347 D N 0.107 120.559 120.400 0.087 0.000 2.123 347 D HA -0.152 4.488 4.640 0.000 0.000 0.196 347 D C 2.101 178.491 176.300 0.149 0.000 0.992 347 D CA 1.278 55.336 54.000 0.096 0.000 0.833 347 D CB -0.328 40.517 40.800 0.075 0.000 0.954 347 D HN 0.335 nan 8.370 nan 0.000 0.455 348 L N -0.260 121.089 121.223 0.210 0.000 2.131 348 L HA -0.148 4.192 4.340 0.000 0.000 0.210 348 L C 2.467 179.432 176.870 0.159 0.000 1.092 348 L CA 0.834 55.861 54.840 0.312 0.000 0.759 348 L CB -0.275 41.992 42.059 0.347 0.000 0.903 348 L HN 0.066 nan 8.230 nan 0.000 0.435 349 M N -1.398 118.247 119.600 0.074 0.000 2.236 349 M HA -0.106 4.374 4.480 0.000 0.000 0.266 349 M C 2.271 178.465 176.300 -0.176 0.000 1.070 349 M CA 1.583 56.830 55.300 -0.087 0.000 1.137 349 M CB -0.082 32.533 32.600 0.026 0.000 1.378 349 M HN 0.100 nan 8.290 nan 0.000 0.426 350 R N -0.550 119.911 120.500 -0.065 0.000 2.146 350 R HA 0.100 4.440 4.340 0.000 0.000 0.206 350 R C -0.100 176.172 176.300 -0.047 0.000 1.049 350 R CA 0.305 56.372 56.100 -0.056 0.000 1.029 350 R CB 0.268 30.575 30.300 0.011 0.000 0.949 350 R HN 0.245 nan 8.270 nan 0.000 0.471 351 D N 0.128 120.535 120.400 0.012 0.000 2.294 351 D HA 0.011 4.652 4.640 0.000 0.000 0.250 351 D C 0.243 176.642 176.300 0.164 0.000 1.058 351 D CA -0.116 53.940 54.000 0.093 0.000 0.950 351 D CB 1.336 42.222 40.800 0.144 0.000 1.158 351 D HN -0.112 nan 8.370 nan 0.000 0.453 352 D N -0.846 119.681 120.400 0.213 0.000 2.249 352 D HA -0.092 4.548 4.640 0.000 0.000 0.205 352 D C -0.662 175.902 176.300 0.440 0.000 0.962 352 D CA 0.661 54.843 54.000 0.303 0.000 0.860 352 D CB 0.251 41.179 40.800 0.214 0.000 0.955 352 D HN 0.309 nan 8.370 nan 0.000 0.505 353 Y N -0.256 120.169 120.300 0.208 0.000 2.362 353 Y HA 0.421 4.971 4.550 0.000 0.000 0.326 353 Y C -1.700 174.279 175.900 0.131 0.000 1.083 353 Y CA -0.975 57.213 58.100 0.146 0.000 1.073 353 Y CB 1.569 40.082 38.460 0.089 0.000 1.211 353 Y HN -0.323 nan 8.280 nan 0.000 0.433 354 V N 5.925 125.743 119.914 -0.160 0.000 2.443 354 V HA 0.329 4.449 4.120 0.000 0.000 0.293 354 V C -0.424 175.550 176.094 -0.199 0.000 1.021 354 V CA -1.018 61.245 62.300 -0.063 0.000 0.848 354 V CB 1.453 33.308 31.823 0.053 0.000 0.998 354 V HN 0.691 nan 8.190 nan 0.000 0.424 355 E N 2.933 123.085 120.200 -0.080 0.000 2.373 355 E HA 0.141 4.491 4.350 0.000 0.000 0.267 355 E C 0.077 176.661 176.600 -0.028 0.000 1.032 355 E CA -0.490 55.879 56.400 -0.053 0.000 0.889 355 E CB 1.234 30.966 29.700 0.053 0.000 0.984 355 E HN 0.546 nan 8.360 nan 0.000 0.425 356 K N 2.171 122.558 120.400 -0.021 0.000 2.543 356 K HA -0.175 4.145 4.320 0.000 0.000 0.279 356 K C -0.591 175.990 176.600 -0.031 0.000 1.001 356 K CA 0.898 57.176 56.287 -0.016 0.000 1.088 356 K CB 0.268 32.763 32.500 -0.009 0.000 0.863 356 K HN 0.377 nan 8.250 nan 0.000 0.488 357 D N 3.801 124.168 120.400 -0.055 0.000 2.362 357 D HA 0.130 4.770 4.640 0.000 0.000 0.232 357 D C 0.219 176.454 176.300 -0.108 0.000 1.329 357 D CA -0.463 53.499 54.000 -0.063 0.000 0.944 357 D CB 0.541 41.321 40.800 -0.033 0.000 1.471 357 D HN 0.492 nan 8.370 nan 0.000 0.533 358 R N 0.681 121.082 120.500 -0.164 0.000 2.148 358 R HA -0.055 4.285 4.340 0.000 0.000 0.227 358 R C 1.775 177.972 176.300 -0.171 0.000 1.103 358 R CA 1.103 57.048 56.100 -0.257 0.000 0.983 358 R CB -0.478 29.637 30.300 -0.308 0.000 0.874 358 R HN 0.481 nan 8.270 nan 0.000 0.451 359 S N 0.045 115.681 115.700 -0.108 0.000 2.547 359 S HA -0.034 4.436 4.470 0.000 0.000 0.235 359 S C 1.456 176.021 174.600 -0.058 0.000 0.980 359 S CA 0.621 58.777 58.200 -0.073 0.000 0.941 359 S CB 0.017 63.184 63.200 -0.055 0.000 0.763 359 S HN 0.241 nan 8.310 nan 0.000 0.532 360 R N -0.317 120.147 120.500 -0.061 0.000 2.535 360 R HA 0.352 4.692 4.340 0.000 0.000 0.323 360 R C 1.219 177.508 176.300 -0.019 0.000 0.979 360 R CA 0.351 56.428 56.100 -0.038 0.000 1.120 360 R CB 0.600 30.879 30.300 -0.035 0.000 1.306 360 R HN 0.444 nan 8.270 nan 0.000 0.540 361 G N 1.524 110.294 108.800 -0.050 0.000 2.148 361 G HA2 -0.281 3.679 3.960 0.000 0.000 0.254 361 G HA3 -0.281 3.679 3.960 0.000 0.000 0.254 361 G C 0.111 175.063 174.900 0.086 0.000 0.981 361 G CA -0.051 45.046 45.100 -0.005 0.000 0.670 361 G HN 0.259 nan 8.290 nan 0.000 0.528 362 I N 0.969 121.547 120.570 0.013 0.000 2.294 362 I HA 0.293 4.463 4.170 0.000 0.000 0.295 362 I C 1.293 177.405 176.117 -0.009 0.000 1.098 362 I CA -0.845 60.493 61.300 0.063 0.000 1.277 362 I CB 0.332 38.357 38.000 0.042 0.000 1.434 362 I HN 0.066 nan 8.210 nan 0.000 0.498 363 Y N 5.243 125.421 120.300 -0.203 0.000 2.519 363 Y HA 0.149 4.699 4.550 0.000 0.000 0.287 363 Y C 0.238 175.800 175.900 -0.564 0.000 1.128 363 Y CA 0.371 58.217 58.100 -0.423 0.000 1.282 363 Y CB -0.128 37.931 38.460 -0.669 0.000 1.027 363 Y HN 0.299 nan 8.280 nan 0.000 0.551 364 F N -1.744 118.301 119.950 0.160 0.000 2.578 364 F HA 0.359 4.886 4.527 0.000 0.000 0.311 364 F C 0.229 176.010 175.800 -0.031 0.000 1.094 364 F CA -1.825 56.216 58.000 0.067 0.000 0.923 364 F CB 0.998 40.029 39.000 0.051 0.000 1.230 364 F HN -0.496 nan 8.300 nan 0.000 0.450 365 T N 2.111 116.736 114.554 0.119 0.000 2.867 365 T HA 0.175 4.525 4.350 0.000 0.000 0.297 365 T C -0.333 174.263 174.700 -0.173 0.000 0.989 365 T CA 0.181 62.230 62.100 -0.086 0.000 1.159 365 T CB 0.285 69.092 68.868 -0.103 0.000 0.928 365 T HN 0.425 nan 8.240 nan 0.000 0.538 366 Q N 3.040 122.654 119.800 -0.309 0.000 2.341 366 Q HA 0.314 4.654 4.340 0.000 0.000 0.268 366 Q C -1.339 174.341 176.000 -0.532 0.000 1.013 366 Q CA -0.669 54.887 55.803 -0.412 0.000 0.798 366 Q CB 1.162 29.678 28.738 -0.371 0.000 1.253 366 Q HN 0.479 nan 8.270 nan 0.000 0.457 367 D N 3.899 124.038 120.400 -0.436 0.000 2.349 367 D HA 0.257 4.897 4.640 0.000 0.000 0.232 367 D C -1.068 175.119 176.300 -0.188 0.000 1.071 367 D CA -0.203 53.710 54.000 -0.145 0.000 0.832 367 D CB 0.432 41.276 40.800 0.073 0.000 1.086 367 D HN 0.473 nan 8.370 nan 0.000 0.504 371 M N 4.029 123.711 119.600 0.137 0.000 2.252 371 M HA 0.190 4.670 4.480 0.000 0.000 0.348 371 M C -2.606 173.681 176.300 -0.022 0.000 1.334 371 M CA -0.800 54.544 55.300 0.072 0.000 1.071 371 M CB 0.271 32.947 32.600 0.126 0.000 1.763 371 M HN -0.142 nan 8.290 nan 0.000 0.452 372 P HA 0.131 nan 4.420 nan 0.000 0.268 372 P C -0.455 176.751 177.300 -0.157 0.000 1.208 372 P CA -0.136 62.925 63.100 -0.065 0.000 0.777 372 P CB 0.348 32.026 31.700 -0.038 0.000 0.875 373 G N 0.510 109.232 108.800 -0.130 0.000 2.476 373 G HA2 0.466 4.427 3.960 0.000 0.000 0.286 373 G HA3 0.466 4.427 3.960 0.000 0.000 0.286 373 G C -0.919 173.895 174.900 -0.144 0.000 1.177 373 G CA -0.433 44.560 45.100 -0.179 0.000 0.870 373 G HN 0.355 nan 8.290 nan 0.000 0.528 374 V N 2.205 122.019 119.914 -0.167 0.000 2.398 374 V HA 0.301 4.422 4.120 0.000 0.000 0.286 374 V C 0.310 176.355 176.094 -0.081 0.000 1.026 374 V CA -0.733 61.490 62.300 -0.128 0.000 0.868 374 V CB 1.486 33.205 31.823 -0.174 0.000 0.982 374 V HN 0.811 nan 8.190 nan 0.000 0.443 375 M N 9.753 129.317 119.600 -0.060 0.000 2.251 375 M HA 0.316 4.796 4.480 0.000 0.000 0.346 375 M C -2.313 173.901 176.300 -0.144 0.000 1.499 375 M CA -1.325 53.913 55.300 -0.104 0.000 1.128 375 M CB 0.589 33.092 32.600 -0.162 0.000 1.809 375 M HN 0.353 nan 8.290 nan 0.000 0.464 376 P HA 0.095 nan 4.420 nan 0.000 0.271 376 P C -1.235 175.893 177.300 -0.286 0.000 1.216 376 P CA -0.196 62.842 63.100 -0.104 0.000 0.776 376 P CB 0.619 32.349 31.700 0.050 0.000 0.881 377 V N 2.905 122.618 119.914 -0.335 0.000 2.378 377 V HA 0.498 4.618 4.120 0.000 0.000 0.288 377 V C 0.430 176.195 176.094 -0.549 0.000 1.016 377 V CA -0.817 61.198 62.300 -0.476 0.000 0.840 377 V CB 1.260 32.767 31.823 -0.527 0.000 0.994 377 V HN 0.686 nan 8.190 nan 0.000 0.431 378 A N 3.870 126.308 122.820 -0.636 0.000 2.260 378 A HA 0.815 5.135 4.320 0.000 0.000 0.308 378 A C 0.046 177.349 177.584 -0.469 0.000 1.254 378 A CA -0.228 51.459 52.037 -0.584 0.000 0.874 378 A CB 0.975 19.493 19.000 -0.803 0.000 1.153 378 A HN 0.844 nan 8.150 nan 0.000 0.527 379 S N 1.653 117.144 115.700 -0.348 0.000 2.543 379 S HA 0.737 5.207 4.470 0.000 0.000 0.271 379 S C -0.531 173.953 174.600 -0.193 0.000 1.148 379 S CA 0.393 58.423 58.200 -0.283 0.000 0.914 379 S CB 1.250 64.344 63.200 -0.177 0.000 1.096 379 S HN 2.585 nan 8.310 nan 0.000 0.471 380 G N 1.836 110.507 108.800 -0.216 0.000 3.152 380 G HA2 0.449 4.409 3.960 0.000 0.000 0.666 380 G HA3 0.449 4.409 3.960 0.000 0.000 0.666 380 G C 0.815 175.545 174.900 -0.283 0.000 1.205 380 G CA 0.294 45.280 45.100 -0.190 0.000 1.178 380 G HN 2.140 nan 8.290 nan 0.000 0.510 381 G N 0.254 108.905 108.800 -0.248 0.000 2.176 381 G HA2 -0.017 3.943 3.960 0.000 0.000 0.252 381 G HA3 -0.017 3.943 3.960 0.000 0.000 0.252 381 G C 0.595 175.428 174.900 -0.113 0.000 1.024 381 G CA 0.990 45.922 45.100 -0.281 0.000 0.755 381 G HN 2.264 nan 8.290 nan 0.000 0.507 382 I N -2.044 118.451 120.570 -0.125 0.000 2.577 382 I HA 0.964 5.134 4.170 0.000 0.000 0.305 382 I C 0.243 176.549 176.117 0.315 0.000 0.986 382 I CA -1.332 59.972 61.300 0.008 0.000 1.189 382 I CB 1.628 39.480 38.000 -0.247 0.000 1.355 382 I HN 0.345 nan 8.210 nan 0.000 0.476 383 H N 1.178 120.620 119.070 0.621 0.000 2.947 383 H HA 0.447 5.003 4.556 0.000 0.000 0.290 383 H C 0.606 176.074 175.328 0.234 0.000 1.430 383 H CA -0.446 55.755 56.048 0.255 0.000 1.189 383 H CB 0.463 30.099 29.762 -0.212 0.000 1.875 383 H HN 0.349 nan 8.280 nan 0.000 0.568 384 V N -2.864 117.203 119.914 0.254 0.000 2.380 384 V HA -0.259 3.861 4.120 0.000 0.000 0.251 384 V C 1.370 177.471 176.094 0.012 0.000 1.063 384 V CA 1.924 64.219 62.300 -0.007 0.000 1.055 384 V CB -1.265 30.464 31.823 -0.157 0.000 0.657 384 V HN 0.775 nan 8.190 nan 0.000 0.455 385 W N -0.319 121.124 121.300 0.238 0.000 2.525 385 W HA 0.040 4.700 4.660 0.000 0.000 0.259 385 W C 2.604 179.099 176.519 -0.040 0.000 1.253 385 W CA 1.078 58.469 57.345 0.076 0.000 1.262 385 W CB -0.457 29.071 29.460 0.114 0.000 1.122 385 W HN 0.350 nan 8.180 nan 0.000 0.607 386 H N -0.846 118.361 119.070 0.228 0.000 2.535 386 H HA -0.005 4.551 4.556 0.000 0.000 0.273 386 H C 1.906 177.334 175.328 0.166 0.000 0.983 386 H CA 1.034 57.165 56.048 0.138 0.000 1.238 386 H CB -0.418 29.367 29.762 0.038 0.000 1.412 386 H HN 0.167 nan 8.280 nan 0.000 0.562 387 M N 1.480 121.239 119.600 0.266 0.000 2.088 387 M HA -0.101 4.379 4.480 0.000 0.000 0.256 387 M C -0.928 175.472 176.300 0.166 0.000 1.071 387 M CA 1.751 57.176 55.300 0.208 0.000 1.097 387 M CB -0.952 31.708 32.600 0.099 0.000 1.315 387 M HN 0.066 nan 8.290 nan 0.000 0.406 388 P HA -0.107 nan 4.420 nan 0.000 0.215 388 P C 1.160 178.533 177.300 0.122 0.000 1.157 388 P CA 2.329 65.498 63.100 0.115 0.000 0.868 388 P CB -0.364 31.405 31.700 0.114 0.000 0.788 389 A N -0.810 122.098 122.820 0.147 0.000 1.902 389 A HA -0.169 4.151 4.320 0.000 0.000 0.217 389 A C 2.241 179.903 177.584 0.130 0.000 1.181 389 A CA 1.473 53.585 52.037 0.125 0.000 0.623 389 A CB -1.680 17.409 19.000 0.148 0.000 0.818 389 A HN 0.101 nan 8.150 nan 0.000 0.443 390 L N -0.644 120.695 121.223 0.193 0.000 2.017 390 L HA -0.166 4.174 4.340 0.000 0.000 0.208 390 L C 2.528 179.569 176.870 0.285 0.000 1.073 390 L CA 1.225 56.234 54.840 0.281 0.000 0.745 390 L CB -0.611 41.597 42.059 0.248 0.000 0.894 390 L HN 0.243 nan 8.230 nan 0.000 0.432 391 V N -0.439 119.587 119.914 0.187 0.000 2.407 391 V HA -0.251 3.869 4.120 0.000 0.000 0.248 391 V C 2.569 178.726 176.094 0.104 0.000 1.055 391 V CA 1.719 64.106 62.300 0.145 0.000 1.049 391 V CB -0.519 31.366 31.823 0.102 0.000 0.662 391 V HN 0.480 nan 8.190 nan 0.000 0.455 392 E N 0.269 120.513 120.200 0.074 0.000 2.072 392 E HA -0.184 4.166 4.350 0.000 0.000 0.191 392 E C 2.178 178.759 176.600 -0.031 0.000 0.985 392 E CA 1.492 57.908 56.400 0.026 0.000 0.801 392 E CB -0.095 29.619 29.700 0.023 0.000 0.750 392 E HN 0.607 nan 8.360 nan 0.000 0.452 393 I N -0.352 120.168 120.570 -0.083 0.000 2.202 393 I HA -0.245 3.925 4.170 0.000 0.000 0.242 393 I C 1.948 177.820 176.117 -0.409 0.000 1.091 393 I CA 1.146 62.254 61.300 -0.320 0.000 1.368 393 I CB -0.172 37.501 38.000 -0.545 0.000 1.058 393 I HN 0.036 nan 8.210 nan 0.000 0.410 394 F N 0.072 120.013 119.950 -0.015 0.000 2.582 394 F HA 0.340 4.867 4.527 0.000 0.000 0.290 394 F C 1.621 177.416 175.800 -0.008 0.000 1.115 394 F CA 0.610 58.598 58.000 -0.019 0.000 1.445 394 F CB -0.594 38.390 39.000 -0.027 0.000 1.126 394 F HN 0.142 nan 8.300 nan 0.000 0.574 395 G N 0.744 109.637 108.800 0.155 0.000 2.645 395 G HA2 -0.285 3.675 3.960 0.000 0.000 0.239 395 G HA3 -0.285 3.675 3.960 0.000 0.000 0.239 395 G C 0.202 175.167 174.900 0.108 0.000 1.331 395 G CA 0.158 45.319 45.100 0.101 0.000 0.890 395 G HN 0.152 nan 8.290 nan 0.000 0.572 396 D N 0.540 120.986 120.400 0.076 0.000 2.234 396 D HA 0.087 4.727 4.640 0.000 0.000 0.205 396 D C 0.904 177.233 176.300 0.048 0.000 0.962 396 D CA 1.055 55.091 54.000 0.061 0.000 0.855 396 D CB -0.094 40.741 40.800 0.058 0.000 0.951 396 D HN 0.359 nan 8.370 nan 0.000 0.500 397 D N 0.908 121.340 120.400 0.054 0.000 2.688 397 D HA 0.438 5.078 4.640 0.000 0.000 0.228 397 D C -0.307 175.997 176.300 0.007 0.000 1.116 397 D CA 0.132 54.149 54.000 0.028 0.000 1.023 397 D CB 0.077 40.898 40.800 0.035 0.000 1.100 397 D HN 0.019 nan 8.370 nan 0.000 0.487 398 A N 0.102 122.898 122.820 -0.039 0.000 2.612 398 A HA 0.542 4.862 4.320 0.000 0.000 0.293 398 A C -1.139 176.342 177.584 -0.173 0.000 1.075 398 A CA -0.773 51.179 52.037 -0.141 0.000 0.680 398 A CB 1.560 20.455 19.000 -0.175 0.000 1.279 398 A HN 0.375 nan 8.150 nan 0.000 0.411 399 C N 1.801 120.940 119.300 -0.268 0.000 2.351 399 C HA 0.799 5.259 4.460 0.000 0.000 0.326 399 C C -0.822 174.019 174.990 -0.250 0.000 1.272 399 C CA -0.581 58.321 59.018 -0.193 0.000 1.650 399 C CB -0.859 26.757 27.740 -0.207 0.000 2.257 399 C HN 0.667 nan 8.230 nan 0.000 0.505 400 L N 6.392 127.526 121.223 -0.148 0.000 2.305 400 L HA 0.515 4.855 4.340 0.000 0.000 0.284 400 L C -0.162 176.564 176.870 -0.240 0.000 1.013 400 L CA -0.157 54.542 54.840 -0.236 0.000 0.819 400 L CB 1.231 43.251 42.059 -0.065 0.000 1.227 400 L HN 0.634 nan 8.230 nan 0.000 0.417 401 Q N 3.533 123.045 119.800 -0.479 0.000 2.322 401 Q HA 0.519 4.859 4.340 0.000 0.000 0.265 401 Q C -1.476 174.161 176.000 -0.605 0.000 0.985 401 Q CA -0.441 55.153 55.803 -0.349 0.000 0.849 401 Q CB 2.385 30.999 28.738 -0.206 0.000 1.274 401 Q HN 0.429 nan 8.270 nan 0.000 0.449 402 F N 0.986 120.906 119.950 -0.050 0.000 2.434 402 F HA 0.343 4.870 4.527 0.000 0.000 0.367 402 F C 0.931 176.710 175.800 -0.036 0.000 1.093 402 F CA -0.686 57.284 58.000 -0.049 0.000 1.085 402 F CB 1.225 40.200 39.000 -0.041 0.000 1.322 402 F HN 0.733 nan 8.300 nan 0.000 0.452 403 G N 1.618 110.455 108.800 0.062 0.000 2.658 403 G HA2 0.049 4.009 3.960 0.000 0.000 0.217 403 G HA3 0.049 4.009 3.960 0.000 0.000 0.217 403 G C 1.782 176.729 174.900 0.079 0.000 1.319 403 G CA 0.579 45.711 45.100 0.054 0.000 0.885 403 G HN 0.736 nan 8.290 nan 0.000 0.553 404 G N 0.688 109.525 108.800 0.062 0.000 2.503 404 G HA2 -0.007 3.953 3.960 0.000 0.000 0.221 404 G HA3 -0.007 3.953 3.960 0.000 0.000 0.221 404 G C 1.662 176.602 174.900 0.066 0.000 1.131 404 G CA 1.426 46.578 45.100 0.087 0.000 0.756 404 G HN 0.762 nan 8.290 nan 0.000 0.572 405 G N -1.062 107.724 108.800 -0.024 0.000 2.776 405 G HA2 0.185 4.145 3.960 0.000 0.000 0.209 405 G HA3 0.185 4.145 3.960 0.000 0.000 0.209 405 G C 1.374 176.346 174.900 0.120 0.000 1.145 405 G CA 1.495 46.482 45.100 -0.188 0.000 0.791 405 G HN 0.422 nan 8.290 nan 0.000 0.530 406 T N 0.013 114.683 114.554 0.194 0.000 3.138 406 T HA 0.103 4.453 4.350 0.000 0.000 0.245 406 T C 1.894 176.721 174.700 0.210 0.000 0.982 406 T CA -0.124 62.087 62.100 0.185 0.000 1.134 406 T CB 0.015 68.949 68.868 0.111 0.000 1.032 406 T HN 0.060 nan 8.240 nan 0.000 0.442 407 L N 1.484 122.809 121.223 0.170 0.000 2.610 407 L HA 0.307 4.647 4.340 0.000 0.000 0.232 407 L C 2.108 179.101 176.870 0.206 0.000 1.149 407 L CA 0.648 55.575 54.840 0.145 0.000 0.872 407 L CB -0.083 42.027 42.059 0.084 0.000 0.992 407 L HN 0.350 nan 8.230 nan 0.000 0.447 408 G N -3.031 105.967 108.800 0.330 0.000 3.159 408 G HA2 -0.053 3.907 3.960 0.000 0.000 0.232 408 G HA3 -0.053 3.907 3.960 0.000 0.000 0.232 408 G C 0.448 175.572 174.900 0.374 0.000 1.116 408 G CA -0.292 45.053 45.100 0.407 0.000 0.767 408 G HN 0.253 nan 8.290 nan 0.000 0.547 409 H N 2.058 121.282 119.070 0.257 0.000 2.848 409 H HA 0.101 4.657 4.556 0.000 0.000 0.341 409 H C -1.125 174.171 175.328 -0.053 0.000 1.060 409 H CA -1.167 54.889 56.048 0.014 0.000 1.444 409 H CB 2.067 31.855 29.762 0.044 0.000 1.446 409 H HN -0.003 nan 8.280 nan 0.000 0.583 410 P HA -0.145 nan 4.420 nan 0.000 0.221 410 P C 0.632 178.146 177.300 0.358 0.000 1.145 410 P CA 1.126 64.191 63.100 -0.058 0.000 0.795 410 P CB 0.082 31.642 31.700 -0.232 0.000 0.775 411 W N 0.107 121.582 121.300 0.290 0.000 3.220 411 W HA 0.505 5.165 4.660 0.000 0.000 0.328 411 W C 1.118 177.691 176.519 0.090 0.000 1.205 411 W CA 0.444 57.894 57.345 0.175 0.000 1.773 411 W CB -0.520 29.043 29.460 0.171 0.000 1.086 411 W HN 0.050 nan 8.180 nan 0.000 0.622 412 G N 0.927 109.912 108.800 0.309 0.000 2.549 412 G HA2 -0.281 3.679 3.960 0.000 0.000 0.404 412 G HA3 -0.281 3.679 3.960 0.000 0.000 0.404 412 G C 0.629 175.567 174.900 0.063 0.000 1.292 412 G CA -0.169 45.019 45.100 0.147 0.000 0.935 412 G HN -0.037 nan 8.290 nan 0.000 0.512 413 N N -0.004 118.705 118.700 0.015 0.000 2.135 413 N HA 0.056 4.796 4.740 0.000 0.000 0.186 413 N C 2.726 178.184 175.510 -0.087 0.000 1.027 413 N CA 2.483 55.517 53.050 -0.026 0.000 0.849 413 N CB -0.718 37.745 38.487 -0.040 0.000 1.002 413 N HN 1.079 nan 8.380 nan 0.000 0.425 414 A N 1.502 124.258 122.820 -0.107 0.000 1.877 414 A HA -0.041 4.279 4.320 0.000 0.000 0.216 414 A C -0.200 177.298 177.584 -0.143 0.000 1.186 414 A CA 1.332 53.290 52.037 -0.132 0.000 0.620 414 A CB -1.514 17.402 19.000 -0.140 0.000 0.822 414 A HN 0.228 nan 8.150 nan 0.000 0.443 415 P HA -0.072 nan 4.420 nan 0.000 0.217 415 P C 1.735 178.673 177.300 -0.603 0.000 1.150 415 P CA 1.637 64.568 63.100 -0.281 0.000 0.832 415 P CB -0.305 31.318 31.700 -0.129 0.000 0.787 416 G N 0.261 108.702 108.800 -0.598 0.000 2.421 416 G HA2 -0.258 3.702 3.960 0.000 0.000 0.216 416 G HA3 -0.258 3.702 3.960 0.000 0.000 0.216 416 G C 1.679 176.480 174.900 -0.165 0.000 1.171 416 G CA 0.986 45.879 45.100 -0.344 0.000 0.775 416 G HN 0.301 nan 8.290 nan 0.000 0.543 417 A N 1.239 123.977 122.820 -0.136 0.000 1.908 417 A HA 0.180 4.500 4.320 0.000 0.000 0.218 417 A C 2.825 180.336 177.584 -0.122 0.000 1.181 417 A CA 2.507 54.480 52.037 -0.107 0.000 0.627 417 A CB -0.863 18.081 19.000 -0.093 0.000 0.818 417 A HN 0.858 nan 8.150 nan 0.000 0.445 418 A N -0.342 122.397 122.820 -0.135 0.000 1.933 418 A HA 0.189 4.509 4.320 0.000 0.000 0.218 418 A C 2.491 180.014 177.584 -0.102 0.000 1.175 418 A CA 2.011 53.986 52.037 -0.102 0.000 0.628 418 A CB -0.955 17.990 19.000 -0.092 0.000 0.814 418 A HN 1.060 nan 8.150 nan 0.000 0.444 419 A N 0.438 123.174 122.820 -0.141 0.000 1.877 419 A HA -0.226 4.094 4.320 0.000 0.000 0.216 419 A C 1.891 179.388 177.584 -0.144 0.000 1.186 419 A CA 1.830 53.798 52.037 -0.116 0.000 0.620 419 A CB -0.849 18.110 19.000 -0.068 0.000 0.822 419 A HN 0.699 nan 8.150 nan 0.000 0.443 420 N N -1.174 117.402 118.700 -0.205 0.000 2.188 420 N HA -0.159 4.581 4.740 0.000 0.000 0.184 420 N C 1.959 177.341 175.510 -0.212 0.000 1.018 420 N CA 1.329 54.169 53.050 -0.349 0.000 0.858 420 N CB -0.127 38.039 38.487 -0.534 0.000 0.989 420 N HN 0.436 nan 8.380 nan 0.000 0.426 421 R N 1.128 121.551 120.500 -0.127 0.000 2.075 421 R HA 0.007 4.347 4.340 0.000 0.000 0.232 421 R C 1.739 178.018 176.300 -0.036 0.000 1.126 421 R CA 0.984 57.044 56.100 -0.067 0.000 0.963 421 R CB -0.709 29.561 30.300 -0.048 0.000 0.858 421 R HN -0.001 nan 8.270 nan 0.000 0.435 422 V N 1.009 120.913 119.914 -0.017 0.000 2.255 422 V HA -0.248 3.872 4.120 0.000 0.000 0.247 422 V C 2.382 178.475 176.094 -0.001 0.000 1.051 422 V CA 2.068 64.394 62.300 0.043 0.000 1.018 422 V CB -1.075 30.816 31.823 0.114 0.000 0.641 422 V HN 0.554 nan 8.190 nan 0.000 0.445 423 A N -0.184 122.602 122.820 -0.057 0.000 1.883 423 A HA -0.241 4.080 4.320 0.000 0.000 0.217 423 A C 2.189 179.744 177.584 -0.048 0.000 1.186 423 A CA 2.337 54.326 52.037 -0.080 0.000 0.624 423 A CB -0.644 18.268 19.000 -0.147 0.000 0.822 423 A HN 0.484 nan 8.150 nan 0.000 0.444 424 L N -0.048 121.149 121.223 -0.044 0.000 2.017 424 L HA -0.137 4.203 4.340 0.000 0.000 0.208 424 L C 2.167 179.037 176.870 -0.000 0.000 1.073 424 L CA 2.476 57.315 54.840 -0.002 0.000 0.745 424 L CB -0.613 41.453 42.059 0.011 0.000 0.894 424 L HN 0.515 nan 8.230 nan 0.000 0.432 425 E N -0.399 119.795 120.200 -0.010 0.000 2.106 425 E HA -0.159 4.191 4.350 0.000 0.000 0.192 425 E C 2.153 178.736 176.600 -0.028 0.000 0.984 425 E CA 0.930 57.323 56.400 -0.013 0.000 0.806 425 E CB -0.248 29.445 29.700 -0.012 0.000 0.750 425 E HN 0.673 nan 8.360 nan 0.000 0.458 426 A N 0.948 123.747 122.820 -0.035 0.000 1.877 426 A HA -0.189 4.131 4.320 0.000 0.000 0.216 426 A C 2.456 180.021 177.584 -0.031 0.000 1.186 426 A CA 1.182 53.187 52.037 -0.052 0.000 0.620 426 A CB -0.878 18.091 19.000 -0.051 0.000 0.822 426 A HN 0.345 nan 8.150 nan 0.000 0.443 427 C N -1.049 118.244 119.300 -0.012 0.000 2.413 427 C HA -0.094 4.366 4.460 0.000 0.000 0.276 427 C C 3.053 178.049 174.990 0.010 0.000 1.236 427 C CA 1.583 60.606 59.018 0.008 0.000 1.735 427 C CB -1.561 26.195 27.740 0.028 0.000 2.031 427 C HN 0.647 nan 8.230 nan 0.000 0.474 428 T N 0.055 114.614 114.554 0.010 0.000 2.746 428 T HA -0.264 4.086 4.350 0.000 0.000 0.267 428 T C 1.875 176.575 174.700 0.001 0.000 1.039 428 T CA 1.787 63.895 62.100 0.013 0.000 1.142 428 T CB -0.398 68.479 68.868 0.014 0.000 0.866 428 T HN 0.673 nan 8.240 nan 0.000 0.444 429 Q N 0.451 120.242 119.800 -0.015 0.000 2.084 429 Q HA -0.093 4.247 4.340 0.000 0.000 0.202 429 Q C 2.503 178.489 176.000 -0.023 0.000 0.978 429 Q CA 1.444 57.231 55.803 -0.027 0.000 0.844 429 Q CB -0.271 28.435 28.738 -0.052 0.000 0.898 429 Q HN 0.541 nan 8.270 nan 0.000 0.426 430 A N 1.404 124.211 122.820 -0.021 0.000 1.877 430 A HA -0.214 4.106 4.320 0.000 0.000 0.216 430 A C 2.150 179.732 177.584 -0.003 0.000 1.186 430 A CA 1.486 53.515 52.037 -0.014 0.000 0.620 430 A CB -0.733 18.262 19.000 -0.009 0.000 0.822 430 A HN 0.414 nan 8.150 nan 0.000 0.443 431 R N 0.189 120.692 120.500 0.005 0.000 2.083 431 R HA -0.177 4.163 4.340 0.000 0.000 0.237 431 R C 1.854 178.158 176.300 0.006 0.000 1.137 431 R CA 2.013 58.119 56.100 0.010 0.000 0.951 431 R CB -0.593 29.718 30.300 0.018 0.000 0.851 431 R HN 0.737 nan 8.270 nan 0.000 0.434 432 N N 0.028 118.730 118.700 0.003 0.000 2.289 432 N HA -0.153 4.587 4.740 0.000 0.000 0.184 432 N C 1.105 176.613 175.510 -0.003 0.000 1.016 432 N CA 1.016 54.067 53.050 0.002 0.000 0.872 432 N CB -0.003 38.484 38.487 0.000 0.000 0.973 432 N HN 0.434 nan 8.380 nan 0.000 0.433 433 E N -0.386 119.810 120.200 -0.007 0.000 2.481 433 E HA 0.034 4.384 4.350 0.000 0.000 0.195 433 E C 0.914 177.511 176.600 -0.005 0.000 1.047 433 E CA 0.122 56.516 56.400 -0.010 0.000 0.867 433 E CB 0.329 30.019 29.700 -0.016 0.000 0.858 433 E HN 0.459 nan 8.360 nan 0.000 0.513 434 G N 1.574 110.374 108.800 -0.001 0.000 2.163 434 G HA2 -0.217 3.743 3.960 0.000 0.000 0.213 434 G HA3 -0.217 3.743 3.960 0.000 0.000 0.213 434 G C 0.131 175.033 174.900 0.003 0.000 0.991 434 G CA -0.517 44.583 45.100 0.001 0.000 0.653 434 G HN 0.033 nan 8.290 nan 0.000 0.518 435 R N 0.698 121.200 120.500 0.003 0.000 2.594 435 R HA 0.333 4.673 4.340 0.000 0.000 0.272 435 R C -0.780 175.527 176.300 0.012 0.000 1.074 435 R CA -0.419 55.685 56.100 0.007 0.000 1.105 435 R CB 0.728 31.032 30.300 0.006 0.000 1.008 435 R HN 0.219 nan 8.270 nan 0.000 0.472 436 D N 3.133 123.541 120.400 0.014 0.000 2.347 436 D HA 0.068 4.709 4.640 0.000 0.000 0.235 436 D C 1.031 177.346 176.300 0.024 0.000 1.149 436 D CA -0.199 53.812 54.000 0.017 0.000 0.850 436 D CB 0.917 41.726 40.800 0.015 0.000 1.061 436 D HN 0.407 nan 8.370 nan 0.000 0.487 437 L N 3.191 124.430 121.223 0.027 0.000 2.201 437 L HA -0.081 4.259 4.340 0.000 0.000 0.212 437 L C 2.397 179.294 176.870 0.045 0.000 1.105 437 L CA 0.843 55.706 54.840 0.039 0.000 0.775 437 L CB -0.178 41.907 42.059 0.043 0.000 0.913 437 L HN 0.444 nan 8.230 nan 0.000 0.440 438 A N 0.094 122.934 122.820 0.034 0.000 1.972 438 A HA -0.183 4.137 4.320 0.000 0.000 0.219 438 A C 2.339 179.944 177.584 0.036 0.000 1.169 438 A CA 1.614 53.671 52.037 0.033 0.000 0.635 438 A CB -0.240 18.771 19.000 0.018 0.000 0.810 438 A HN 0.306 nan 8.150 nan 0.000 0.446 439 R N -1.150 119.370 120.500 0.033 0.000 2.164 439 R HA 0.176 4.516 4.340 0.000 0.000 0.198 439 R C 1.272 177.596 176.300 0.040 0.000 1.028 439 R CA 0.967 57.086 56.100 0.032 0.000 1.083 439 R CB 0.147 30.461 30.300 0.023 0.000 1.026 439 R HN 0.532 nan 8.270 nan 0.000 0.514 440 E N -0.372 119.853 120.200 0.041 0.000 2.465 440 E HA 0.134 4.484 4.350 0.000 0.000 0.195 440 E C 1.265 177.901 176.600 0.060 0.000 1.028 440 E CA 0.156 56.582 56.400 0.045 0.000 0.899 440 E CB 0.913 30.633 29.700 0.032 0.000 1.032 440 E HN 0.396 nan 8.360 nan 0.000 0.468 441 G N 1.427 110.271 108.800 0.073 0.000 2.446 441 G HA2 -0.279 3.681 3.960 0.000 0.000 0.217 441 G HA3 -0.279 3.681 3.960 0.000 0.000 0.217 441 G C 1.521 176.499 174.900 0.130 0.000 1.168 441 G CA 0.829 45.986 45.100 0.094 0.000 0.771 441 G HN 0.393 nan 8.290 nan 0.000 0.551 442 G N 0.770 109.668 108.800 0.164 0.000 2.440 442 G HA2 -0.215 3.745 3.960 0.000 0.000 0.218 442 G HA3 -0.215 3.745 3.960 0.000 0.000 0.218 442 G C 1.485 176.503 174.900 0.197 0.000 1.154 442 G CA 1.401 46.647 45.100 0.244 0.000 0.767 442 G HN 0.357 nan 8.290 nan 0.000 0.552 443 D N 0.137 120.609 120.400 0.120 0.000 2.144 443 D HA -0.069 4.571 4.640 0.000 0.000 0.200 443 D C 2.783 179.120 176.300 0.063 0.000 0.978 443 D CA 0.657 54.709 54.000 0.087 0.000 0.833 443 D CB -0.369 40.466 40.800 0.059 0.000 0.961 443 D HN 0.225 nan 8.370 nan 0.000 0.470 444 V N 1.612 121.557 119.914 0.051 0.000 2.295 444 V HA -0.209 3.911 4.120 0.000 0.000 0.246 444 V C 2.477 178.569 176.094 -0.003 0.000 1.049 444 V CA 0.999 63.310 62.300 0.019 0.000 1.024 444 V CB -0.211 31.622 31.823 0.016 0.000 0.648 444 V HN 0.161 nan 8.190 nan 0.000 0.447 445 I N -0.111 120.452 120.570 -0.011 0.000 2.226 445 I HA -0.176 3.995 4.170 0.000 0.000 0.245 445 I C 2.646 178.680 176.117 -0.137 0.000 1.100 445 I CA 1.584 62.800 61.300 -0.140 0.000 1.374 445 I CB -1.227 36.604 38.000 -0.282 0.000 1.057 445 I HN 0.305 nan 8.210 nan 0.000 0.413 446 R N 0.303 120.808 120.500 0.008 0.000 2.091 446 R HA -0.126 4.214 4.340 0.000 0.000 0.238 446 R C 2.457 178.785 176.300 0.048 0.000 1.136 446 R CA 1.720 57.863 56.100 0.071 0.000 0.959 446 R CB -0.250 30.149 30.300 0.165 0.000 0.856 446 R HN 0.291 nan 8.270 nan 0.000 0.437 447 S N 0.488 116.213 115.700 0.042 0.000 2.382 447 S HA -0.133 4.337 4.470 0.000 0.000 0.228 447 S C 1.983 176.625 174.600 0.071 0.000 1.027 447 S CA 1.229 59.457 58.200 0.047 0.000 0.991 447 S CB -0.067 63.146 63.200 0.021 0.000 0.823 447 S HN 0.478 nan 8.310 nan 0.000 0.469 448 A N 0.683 123.527 122.820 0.041 0.000 1.897 448 A HA -0.076 4.244 4.320 0.000 0.000 0.215 448 A C 2.378 180.027 177.584 0.108 0.000 1.181 448 A CA 1.267 53.361 52.037 0.094 0.000 0.620 448 A CB -1.186 17.827 19.000 0.021 0.000 0.821 448 A HN 0.635 nan 8.150 nan 0.000 0.443 449 c N -0.153 118.442 118.600 -0.009 0.000 2.413 449 c HA -0.095 4.475 4.570 0.000 0.000 0.276 449 c C 2.585 176.689 174.090 0.023 0.000 1.248 449 c CA 1.197 57.504 56.329 -0.037 0.000 1.742 449 c CB -1.150 41.306 42.510 -0.090 0.000 2.017 449 c HN 0.577 nan 8.230 nan 0.000 0.481 450 K N -0.819 119.622 120.400 0.068 0.000 2.147 450 K HA -0.195 4.125 4.320 0.000 0.000 0.205 450 K C 1.850 178.524 176.600 0.123 0.000 1.049 450 K CA 1.732 58.070 56.287 0.084 0.000 0.936 450 K CB -0.188 32.368 32.500 0.094 0.000 0.722 450 K HN 0.755 nan 8.250 nan 0.000 0.446 451 W N 1.119 122.408 121.300 -0.018 0.000 2.481 451 W HA 0.048 4.708 4.660 0.000 0.000 0.293 451 W C 0.638 177.152 176.519 -0.008 0.000 1.201 451 W CA 0.560 57.898 57.345 -0.012 0.000 1.328 451 W CB 0.210 29.660 29.460 -0.016 0.000 1.112 451 W HN -0.252 nan 8.180 nan 0.000 0.546 452 S N 0.897 116.496 115.700 -0.168 0.000 2.438 452 S HA 0.304 4.774 4.470 0.000 0.000 0.316 452 S C -1.607 172.875 174.600 -0.196 0.000 1.084 452 S CA -1.553 56.420 58.200 -0.378 0.000 1.107 452 S CB 1.308 64.395 63.200 -0.188 0.000 0.981 452 S HN -0.146 nan 8.310 nan 0.000 0.466 453 P HA -0.068 nan 4.420 nan 0.000 0.215 453 P C 0.960 178.176 177.300 -0.140 0.000 1.153 453 P CA 1.038 64.124 63.100 -0.023 0.000 0.853 453 P CB 0.188 31.975 31.700 0.144 0.000 0.788 454 E N -0.540 119.595 120.200 -0.110 0.000 2.038 454 E HA -0.184 4.167 4.350 0.000 0.000 0.195 454 E C 1.868 178.348 176.600 -0.200 0.000 1.000 454 E CA 0.960 57.224 56.400 -0.227 0.000 0.803 454 E CB -1.350 28.283 29.700 -0.112 0.000 0.750 454 E HN 0.093 nan 8.360 nan 0.000 0.448 455 L N 0.428 121.562 121.223 -0.149 0.000 2.083 455 L HA -0.064 4.276 4.340 0.000 0.000 0.209 455 L C 2.028 178.786 176.870 -0.188 0.000 1.083 455 L CA 2.030 56.787 54.840 -0.137 0.000 0.752 455 L CB -0.954 41.046 42.059 -0.099 0.000 0.899 455 L HN 0.126 nan 8.230 nan 0.000 0.433 456 A N -0.386 122.324 122.820 -0.183 0.000 1.883 456 A HA -0.169 4.151 4.320 0.000 0.000 0.217 456 A C 2.479 179.912 177.584 -0.252 0.000 1.186 456 A CA 2.054 53.991 52.037 -0.167 0.000 0.624 456 A CB -1.238 17.698 19.000 -0.106 0.000 0.822 456 A HN 0.573 nan 8.150 nan 0.000 0.444 457 A N -0.266 122.292 122.820 -0.437 0.000 1.908 457 A HA 0.117 4.437 4.320 0.000 0.000 0.218 457 A C 2.507 179.676 177.584 -0.692 0.000 1.181 457 A CA 2.290 53.927 52.037 -0.667 0.000 0.627 457 A CB -1.005 17.207 19.000 -1.315 0.000 0.818 457 A HN 1.084 nan 8.150 nan 0.000 0.445 458 A N -0.920 121.571 122.820 -0.549 0.000 1.873 458 A HA -0.146 4.174 4.320 0.000 0.000 0.215 458 A C 2.316 179.791 177.584 -0.181 0.000 1.186 458 A CA 1.596 53.401 52.037 -0.387 0.000 0.616 458 A CB -1.348 17.688 19.000 0.060 0.000 0.823 458 A HN 0.614 nan 8.150 nan 0.000 0.442 459 c N -0.667 117.844 118.600 -0.147 0.000 2.401 459 c HA -0.129 4.441 4.570 0.000 0.000 0.276 459 c C 2.676 176.928 174.090 0.270 0.000 1.233 459 c CA 1.247 57.592 56.329 0.026 0.000 1.753 459 c CB -1.203 41.234 42.510 -0.122 0.000 2.029 459 c HN 0.633 nan 8.230 nan 0.000 0.478 460 E N 0.414 120.610 120.200 -0.006 0.000 2.051 460 E HA -0.155 4.196 4.350 0.000 0.000 0.192 460 E C 2.236 178.744 176.600 -0.152 0.000 0.991 460 E CA 1.284 57.651 56.400 -0.054 0.000 0.799 460 E CB -0.106 29.515 29.700 -0.133 0.000 0.748 460 E HN 0.501 nan 8.360 nan 0.000 0.449 461 V N -0.052 119.640 119.914 -0.371 0.000 2.427 461 V HA -0.187 3.933 4.120 0.000 0.000 0.248 461 V C 1.511 177.327 176.094 -0.462 0.000 1.051 461 V CA 1.194 63.147 62.300 -0.577 0.000 1.048 461 V CB -0.287 30.876 31.823 -1.100 0.000 0.666 461 V HN 0.394 nan 8.190 nan 0.000 0.456 462 W N -0.359 120.873 121.300 -0.112 0.000 3.123 462 W HA 0.327 4.987 4.660 0.000 0.000 0.383 462 W C 1.868 178.246 176.519 -0.235 0.000 1.102 462 W CA -0.898 56.288 57.345 -0.265 0.000 1.865 462 W CB -0.339 28.759 29.460 -0.603 0.000 1.111 462 W HN 0.264 nan 8.180 nan 0.000 0.621 463 K N 1.215 121.640 120.400 0.042 0.000 2.059 463 K HA -0.216 4.104 4.320 0.000 0.000 0.212 463 K C 1.281 177.670 176.600 -0.353 0.000 1.050 463 K CA 1.723 57.839 56.287 -0.285 0.000 0.927 463 K CB 0.262 32.654 32.500 -0.180 0.000 0.714 463 K HN -0.103 nan 8.250 nan 0.000 0.447 464 E N 0.304 120.397 120.200 -0.178 0.000 2.489 464 E HA 0.018 4.368 4.350 0.000 0.000 0.193 464 E C 0.036 176.571 176.600 -0.108 0.000 1.057 464 E CA 0.168 56.476 56.400 -0.153 0.000 0.866 464 E CB 0.309 29.941 29.700 -0.113 0.000 0.916 464 E HN 0.257 nan 8.360 nan 0.000 0.500 465 I N 1.780 122.323 120.570 -0.046 0.000 2.312 465 I HA 0.224 4.394 4.170 0.000 0.000 0.291 465 I C 0.319 176.456 176.117 0.034 0.000 1.031 465 I CA -0.073 61.220 61.300 -0.011 0.000 1.293 465 I CB 0.292 38.355 38.000 0.104 0.000 1.403 465 I HN -0.271 nan 8.210 nan 0.000 0.484 466 K N 5.312 125.589 120.400 -0.204 0.000 2.508 466 K HA 0.608 4.928 4.320 0.000 0.000 0.260 466 K C -1.516 174.849 176.600 -0.392 0.000 0.949 466 K CA -0.551 55.668 56.287 -0.113 0.000 0.834 466 K CB 2.638 35.105 32.500 -0.056 0.000 1.365 466 K HN 0.185 nan 8.250 nan 0.000 0.437 467 F N 1.636 121.681 119.950 0.159 0.000 2.434 467 F HA 0.321 4.848 4.527 0.000 0.000 0.367 467 F C -0.460 175.410 175.800 0.116 0.000 1.093 467 F CA -0.522 57.591 58.000 0.188 0.000 1.085 467 F CB 1.540 40.681 39.000 0.235 0.000 1.322 467 F HN 0.268 nan 8.300 nan 0.000 0.452 468 E N 3.791 123.977 120.200 -0.024 0.000 2.255 468 E HA 0.552 4.902 4.350 0.000 0.000 0.256 468 E C -1.351 175.030 176.600 -0.365 0.000 0.887 468 E CA -0.476 55.870 56.400 -0.089 0.000 0.782 468 E CB 1.796 31.431 29.700 -0.107 0.000 1.214 468 E HN 0.327 nan 8.360 nan 0.000 0.417 469 F N 0.468 120.464 119.950 0.077 0.000 2.626 469 F HA 0.188 4.715 4.527 0.000 0.000 0.311 469 F C 0.013 175.843 175.800 0.050 0.000 1.088 469 F CA -1.182 56.855 58.000 0.062 0.000 0.949 469 F CB 1.507 40.551 39.000 0.073 0.000 1.322 469 F HN 0.247 nan 8.300 nan 0.000 0.461 470 D N 1.158 121.702 120.400 0.241 0.000 2.487 470 D HA 0.087 4.727 4.640 0.000 0.000 0.243 470 D C -0.347 176.037 176.300 0.141 0.000 1.154 470 D CA 0.545 54.634 54.000 0.148 0.000 0.876 470 D CB 0.725 41.595 40.800 0.117 0.000 1.161 470 D HN 0.416 nan 8.370 nan 0.000 0.478 471 T N 5.993 120.612 114.554 0.109 0.000 2.834 471 T HA 0.074 4.424 4.350 0.000 0.000 0.298 471 T C 1.505 176.252 174.700 0.079 0.000 0.966 471 T CA -0.704 61.452 62.100 0.094 0.000 1.141 471 T CB 0.669 69.589 68.868 0.086 0.000 0.905 471 T HN 0.301 nan 8.240 nan 0.000 0.535 472 I N 1.881 122.492 120.570 0.069 0.000 2.296 472 I HA 0.009 4.179 4.170 0.000 0.000 0.242 472 I C 1.442 177.606 176.117 0.078 0.000 1.087 472 I CA 0.941 62.278 61.300 0.062 0.000 1.393 472 I CB -0.687 37.338 38.000 0.041 0.000 1.093 472 I HN 0.578 nan 8.210 nan 0.000 0.421 473 D N 2.652 123.106 120.400 0.091 0.000 2.608 473 D HA 0.077 4.717 4.640 0.000 0.000 0.224 473 D C 0.075 176.466 176.300 0.152 0.000 1.123 473 D CA 0.122 54.202 54.000 0.133 0.000 1.030 473 D CB -0.194 40.690 40.800 0.140 0.000 1.093 473 D HN 0.054 nan 8.370 nan 0.000 0.497 474 K N 1.707 122.180 120.400 0.121 0.000 2.098 474 K HA 0.350 4.670 4.320 0.000 0.000 0.261 474 K C 0.584 177.248 176.600 0.107 0.000 0.987 474 K CA -0.843 55.505 56.287 0.102 0.000 0.916 474 K CB 1.452 33.996 32.500 0.073 0.000 1.039 474 K HN 0.282 nan 8.250 nan 0.000 0.455 475 L N 0.000 121.273 121.223 0.083 0.000 2.949 475 L HA 0.000 4.340 4.340 0.000 0.000 0.249 475 L CA 0.000 54.879 54.840 0.066 0.000 0.813 475 L CB 0.000 42.075 42.059 0.027 0.000 0.961 475 L HN 0.000 nan 8.230 nan 0.000 0.502