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 1zys_1_A DATA FIRST_RESID 3 DATA SEQUENCE VPFVEDWDLV QTLGEGAYGE VQLAVNRVTE EAVAVKIVDM KRAVDCPENI DATA SEQUENCE KKEICINAML NHENVVKFYG HRREGNIQYL FLEYCSGGEL FDRIEPDIGM DATA SEQUENCE PEPDAQRFFH QLMAGVVYLH GIGITHRDIK PENLLLDERD NLKISDFGLA DATA SEQUENCE TVFRYNNRER LLNKMCGTLP YVAPELLKRR EFHAEPVDVW SCGIVLTAML DATA SEQUENCE AGELPWDQPS DSCQEYSDWK EKKTYLNPWK KIDSAPLALL HKILVENPSA DATA SEQUENCE RITIPDIKKD RWYNKPLKKG A 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 175.968 176.094 -0.209 0.000 1.182 3 V CA 0.000 62.215 62.300 -0.142 0.000 1.235 3 V CB 0.000 31.761 31.823 -0.104 0.000 1.184 4 P HA 0.428 nan 4.420 nan 0.000 0.266 4 P C 0.458 177.442 177.300 -0.527 0.000 1.195 4 P CA 0.431 63.141 63.100 -0.651 0.000 0.768 4 P CB 0.013 30.985 31.700 -1.214 0.000 0.838 5 F N -1.577 118.331 119.950 -0.070 0.000 2.656 5 F HA -0.275 4.304 4.527 0.088 0.000 0.381 5 F C 1.489 177.201 175.800 -0.146 0.000 0.603 5 F CA 0.282 58.226 58.000 -0.093 0.000 1.335 5 F CB -2.063 36.884 39.000 -0.090 0.000 1.836 5 F HN 0.187 nan 8.300 nan 0.000 0.290 6 V N -2.192 117.717 119.914 -0.009 0.000 3.241 6 V HA -0.068 4.105 4.120 0.088 0.000 0.269 6 V C 1.329 177.317 176.094 -0.176 0.000 1.151 6 V CA 2.072 64.298 62.300 -0.122 0.000 1.158 6 V CB -0.204 31.553 31.823 -0.109 0.000 0.764 6 V HN 0.530 nan 8.190 nan 0.000 0.508 7 E N 0.185 120.343 120.200 -0.071 0.000 2.476 7 E HA 0.129 4.532 4.350 0.088 0.000 0.196 7 E C -0.351 176.285 176.600 0.061 0.000 1.029 7 E CA -0.178 56.238 56.400 0.027 0.000 0.896 7 E CB 0.321 30.058 29.700 0.062 0.000 1.012 7 E HN 0.649 nan 8.360 nan 0.000 0.475 8 D N -0.027 120.308 120.400 -0.108 0.000 2.177 8 D HA 0.201 4.893 4.640 0.088 0.000 0.247 8 D C -0.793 175.367 176.300 -0.233 0.000 1.063 8 D CA -0.031 53.946 54.000 -0.038 0.000 0.867 8 D CB 0.732 41.510 40.800 -0.037 0.000 1.168 8 D HN -0.048 nan 8.370 nan 0.000 0.445 9 W N 1.076 122.392 121.300 0.027 0.000 2.883 9 W HA 0.256 4.970 4.660 0.090 0.000 0.335 9 W C -0.340 176.175 176.519 -0.006 0.000 1.083 9 W CA -0.775 56.586 57.345 0.026 0.000 1.233 9 W CB 1.261 30.769 29.460 0.079 0.000 1.412 9 W HN 0.022 nan 8.180 nan 0.000 0.490 10 D N 2.698 123.199 120.400 0.167 0.000 2.225 10 D HA 0.347 5.040 4.640 0.088 0.000 0.248 10 D C -0.420 175.935 176.300 0.092 0.000 1.096 10 D CA -0.343 53.710 54.000 0.089 0.000 0.863 10 D CB 1.638 42.456 40.800 0.031 0.000 1.156 10 D HN 0.208 nan 8.370 nan 0.000 0.450 11 L N 2.319 123.578 121.223 0.060 0.000 2.261 11 L HA 0.158 4.551 4.340 0.088 0.000 0.289 11 L C 1.421 178.301 176.870 0.017 0.000 1.059 11 L CA -0.543 54.317 54.840 0.033 0.000 0.816 11 L CB 1.060 43.138 42.059 0.031 0.000 1.191 11 L HN 0.285 nan 8.230 nan 0.000 0.431 12 V N 0.239 120.154 119.914 0.002 0.000 3.605 12 V HA 0.286 4.459 4.120 0.088 0.000 0.284 12 V C 0.173 176.264 176.094 -0.006 0.000 1.386 12 V CA 0.057 62.355 62.300 -0.004 0.000 1.053 12 V CB 0.239 32.057 31.823 -0.009 0.000 0.857 12 V HN 0.907 nan 8.190 nan 0.000 0.436 13 Q N -0.046 119.748 119.800 -0.010 0.000 2.468 13 Q HA 0.320 4.712 4.340 0.088 0.000 0.263 13 Q C -1.437 174.568 176.000 0.008 0.000 0.979 13 Q CA -0.338 55.466 55.803 0.001 0.000 0.932 13 Q CB 2.059 30.799 28.738 0.003 0.000 1.462 13 Q HN 0.355 nan 8.270 nan 0.000 0.403 14 T N 4.854 119.418 114.554 0.017 0.000 2.737 14 T HA 0.252 4.655 4.350 0.088 0.000 0.296 14 T C 1.114 175.840 174.700 0.043 0.000 0.922 14 T CA -0.025 62.089 62.100 0.023 0.000 1.079 14 T CB 0.323 69.200 68.868 0.014 0.000 0.892 14 T HN 0.519 nan 8.240 nan 0.000 0.514 15 L N 2.236 123.495 121.223 0.060 0.000 2.249 15 L HA 0.358 4.750 4.340 0.088 0.000 0.207 15 L C 1.388 178.309 176.870 0.084 0.000 1.090 15 L CA 0.139 55.033 54.840 0.091 0.000 0.802 15 L CB -0.008 42.126 42.059 0.126 0.000 0.947 15 L HN 0.740 nan 8.230 nan 0.000 0.453 16 G N -0.401 108.452 108.800 0.089 0.000 2.632 16 G HA2 0.559 4.572 3.960 0.088 0.000 0.292 16 G HA3 0.559 4.572 3.960 0.088 0.000 0.292 16 G C -1.653 173.308 174.900 0.101 0.000 1.465 16 G CA -0.414 44.750 45.100 0.106 0.000 0.824 16 G HN -0.029 nan 8.290 nan 0.000 0.509 17 E N -1.081 119.152 120.200 0.056 0.000 2.413 17 E HA 0.733 5.136 4.350 0.088 0.000 0.277 17 E C -0.260 176.250 176.600 -0.151 0.000 0.958 17 E CA -0.846 55.490 56.400 -0.106 0.000 0.779 17 E CB 2.917 32.559 29.700 -0.095 0.000 1.278 17 E HN 1.120 nan 8.360 nan 0.000 0.456 18 G N -0.444 108.096 108.800 -0.433 0.000 2.342 18 G HA2 0.404 4.417 3.960 0.088 0.000 0.297 18 G HA3 0.404 4.417 3.960 0.088 0.000 0.297 18 G C -0.163 174.508 174.900 -0.382 0.000 1.313 18 G CA -0.143 44.788 45.100 -0.282 0.000 0.830 18 G HN 0.467 nan 8.290 nan 0.000 0.506 19 A N -0.945 121.784 122.820 -0.152 0.000 2.070 19 A HA 0.095 4.468 4.320 0.088 0.000 0.220 19 A C 1.951 179.455 177.584 -0.135 0.000 1.159 19 A CA 2.392 54.358 52.037 -0.118 0.000 0.656 19 A CB -0.926 18.055 19.000 -0.032 0.000 0.800 19 A HN 1.491 nan 8.150 nan 0.000 0.453 20 Y N -2.113 118.166 120.300 -0.035 0.000 2.439 20 Y HA 0.361 4.962 4.550 0.084 0.000 0.292 20 Y C 1.123 177.000 175.900 -0.038 0.000 1.130 20 Y CA 0.156 58.234 58.100 -0.036 0.000 1.254 20 Y CB -0.564 37.874 38.460 -0.036 0.000 1.000 20 Y HN 0.508 nan 8.280 nan 0.000 0.554 21 G N 0.458 108.728 108.800 -0.884 0.000 2.233 21 G HA2 0.139 4.152 3.960 0.088 0.000 0.162 21 G HA3 0.139 4.152 3.960 0.088 0.000 0.162 21 G C -1.369 173.113 174.900 -0.697 0.000 1.327 21 G CA -0.349 44.425 45.100 -0.544 0.000 1.187 21 G HN 0.680 nan 8.290 nan 0.000 0.479 22 E N -1.669 118.377 120.200 -0.257 0.000 2.433 22 E HA 0.702 5.105 4.350 0.088 0.000 0.278 22 E C -1.680 174.992 176.600 0.119 0.000 0.976 22 E CA -1.089 55.259 56.400 -0.087 0.000 0.793 22 E CB 2.556 32.206 29.700 -0.083 0.000 1.311 22 E HN 0.749 nan 8.360 nan 0.000 0.460 23 V N 1.436 121.433 119.914 0.137 0.000 2.531 23 V HA 0.337 4.510 4.120 0.088 0.000 0.301 23 V C -0.625 175.505 176.094 0.060 0.000 1.034 23 V CA -0.767 61.601 62.300 0.114 0.000 0.865 23 V CB 1.568 33.474 31.823 0.138 0.000 0.995 23 V HN 0.581 nan 8.190 nan 0.000 0.424 24 Q N 2.529 122.341 119.800 0.021 0.000 2.348 24 Q HA 0.542 4.935 4.340 0.088 0.000 0.271 24 Q C -0.976 175.000 176.000 -0.041 0.000 1.067 24 Q CA -1.042 54.759 55.803 -0.003 0.000 0.839 24 Q CB 3.045 31.778 28.738 -0.007 0.000 1.354 24 Q HN 0.625 nan 8.270 nan 0.000 0.447 25 L N 1.502 122.683 121.223 -0.071 0.000 2.313 25 L HA 0.495 4.888 4.340 0.088 0.000 0.282 25 L C -0.956 175.849 176.870 -0.107 0.000 1.092 25 L CA 0.122 54.852 54.840 -0.183 0.000 0.831 25 L CB 0.512 42.411 42.059 -0.266 0.000 1.159 25 L HN 0.654 nan 8.230 nan 0.000 0.442 26 A N 5.388 128.161 122.820 -0.078 0.000 2.318 26 A HA 0.773 5.146 4.320 0.088 0.000 0.324 26 A C -1.140 176.583 177.584 0.231 0.000 1.170 26 A CA -0.559 51.523 52.037 0.076 0.000 0.810 26 A CB 1.319 20.320 19.000 0.002 0.000 1.198 26 A HN 0.537 nan 8.150 nan 0.000 0.484 27 V N 3.547 123.612 119.914 0.251 0.000 2.487 27 V HA 0.272 4.445 4.120 0.088 0.000 0.298 27 V C 0.214 176.368 176.094 0.100 0.000 1.028 27 V CA -1.067 61.344 62.300 0.184 0.000 0.860 27 V CB 1.777 33.629 31.823 0.048 0.000 0.991 27 V HN 0.976 nan 8.190 nan 0.000 0.427 28 N N 3.537 122.152 118.700 -0.142 0.000 2.454 28 N HA 0.048 4.841 4.740 0.088 0.000 0.260 28 N C 1.284 176.578 175.510 -0.361 0.000 1.218 28 N CA 0.028 52.670 53.050 -0.679 0.000 0.904 28 N CB 0.951 38.866 38.487 -0.954 0.000 1.065 28 N HN 0.718 nan 8.380 nan 0.000 0.462 29 R N 3.021 123.308 120.500 -0.356 0.000 2.127 29 R HA -0.097 4.296 4.340 0.088 0.000 0.238 29 R C 1.112 177.323 176.300 -0.147 0.000 1.134 29 R CA 1.482 57.465 56.100 -0.195 0.000 0.975 29 R CB 0.185 30.381 30.300 -0.173 0.000 0.865 29 R HN 0.498 nan 8.270 nan 0.000 0.447 30 V N -0.588 119.224 119.914 -0.170 0.000 2.521 30 V HA -0.091 4.082 4.120 0.088 0.000 0.239 30 V C 2.206 178.235 176.094 -0.108 0.000 1.053 30 V CA 1.821 64.063 62.300 -0.097 0.000 1.073 30 V CB 0.267 32.050 31.823 -0.066 0.000 0.746 30 V HN 0.598 nan 8.190 nan 0.000 0.476 31 T N -2.846 111.611 114.554 -0.162 0.000 3.065 31 T HA 0.056 4.458 4.350 0.088 0.000 0.252 31 T C 0.813 175.462 174.700 -0.085 0.000 1.099 31 T CA 0.717 62.748 62.100 -0.116 0.000 1.063 31 T CB -0.135 68.659 68.868 -0.124 0.000 0.948 31 T HN 0.598 nan 8.240 nan 0.000 0.506 32 E N 0.477 120.615 120.200 -0.105 0.000 3.170 32 E HA -0.210 4.193 4.350 0.088 0.000 0.284 32 E C 0.046 176.645 176.600 -0.002 0.000 0.967 32 E CA 0.680 57.049 56.400 -0.052 0.000 0.919 32 E CB -1.645 28.041 29.700 -0.023 0.000 1.469 32 E HN 0.866 nan 8.360 nan 0.000 0.444 33 E N 0.541 120.732 120.200 -0.015 0.000 2.413 33 E HA 0.268 4.671 4.350 0.088 0.000 0.263 33 E C -0.391 176.339 176.600 0.217 0.000 1.015 33 E CA 0.540 56.998 56.400 0.095 0.000 0.916 33 E CB 0.565 30.328 29.700 0.105 0.000 0.947 33 E HN 0.266 nan 8.360 nan 0.000 0.440 34 A N 3.914 126.871 122.820 0.229 0.000 2.318 34 A HA 0.577 4.950 4.320 0.088 0.000 0.324 34 A C -0.684 177.057 177.584 0.260 0.000 1.170 34 A CA -0.530 51.624 52.037 0.196 0.000 0.810 34 A CB 1.148 20.193 19.000 0.075 0.000 1.198 34 A HN 0.522 nan 8.150 nan 0.000 0.484 35 V N -1.339 118.686 119.914 0.184 0.000 3.130 35 V HA 0.969 5.142 4.120 0.088 0.000 0.310 35 V C -0.018 176.108 176.094 0.053 0.000 1.158 35 V CA -0.555 61.859 62.300 0.190 0.000 1.029 35 V CB 1.281 33.148 31.823 0.073 0.000 1.057 35 V HN 1.758 nan 8.190 nan 0.000 0.436 36 A N 1.383 124.275 122.820 0.120 0.000 2.312 36 A HA 0.873 5.246 4.320 0.088 0.000 0.326 36 A C -0.606 176.928 177.584 -0.083 0.000 1.172 36 A CA -0.700 51.363 52.037 0.044 0.000 0.821 36 A CB 1.492 20.593 19.000 0.167 0.000 1.166 36 A HN 1.436 nan 8.150 nan 0.000 0.493 37 V N 2.956 122.781 119.914 -0.149 0.000 2.407 37 V HA 0.305 4.478 4.120 0.088 0.000 0.291 37 V C 0.117 176.163 176.094 -0.079 0.000 1.018 37 V CA -0.637 61.499 62.300 -0.273 0.000 0.842 37 V CB 1.468 33.012 31.823 -0.465 0.000 0.996 37 V HN 0.940 nan 8.190 nan 0.000 0.426 38 K N 5.712 126.104 120.400 -0.014 0.000 2.258 38 K HA 0.582 4.955 4.320 0.088 0.000 0.284 38 K C -0.955 175.663 176.600 0.030 0.000 1.051 38 K CA -0.391 55.934 56.287 0.064 0.000 0.923 38 K CB 0.759 33.320 32.500 0.102 0.000 1.046 38 K HN 0.627 nan 8.250 nan 0.000 0.474 39 I N 5.059 125.631 120.570 0.003 0.000 2.355 39 I HA 0.237 4.460 4.170 0.088 0.000 0.288 39 I C -0.907 175.143 176.117 -0.111 0.000 0.999 39 I CA -1.121 60.097 61.300 -0.137 0.000 1.163 39 I CB 1.836 39.753 38.000 -0.139 0.000 1.316 39 I HN 0.278 nan 8.210 nan 0.000 0.454 40 V N 4.647 124.472 119.914 -0.147 0.000 2.487 40 V HA 0.267 4.440 4.120 0.088 0.000 0.298 40 V C -0.519 175.509 176.094 -0.111 0.000 1.028 40 V CA -0.603 61.650 62.300 -0.078 0.000 0.860 40 V CB 2.158 33.978 31.823 -0.005 0.000 0.991 40 V HN 0.609 nan 8.190 nan 0.000 0.427 41 D N 4.261 124.609 120.400 -0.088 0.000 2.380 41 D HA 0.311 5.004 4.640 0.088 0.000 0.230 41 D C 0.826 177.101 176.300 -0.041 0.000 1.154 41 D CA -0.184 53.773 54.000 -0.072 0.000 0.859 41 D CB 1.434 42.193 40.800 -0.068 0.000 1.045 41 D HN 0.498 nan 8.370 nan 0.000 0.495 42 M N 2.542 122.125 119.600 -0.029 0.000 2.632 42 M HA -0.077 4.456 4.480 0.088 0.000 0.256 42 M C 1.824 178.118 176.300 -0.010 0.000 1.080 42 M CA 0.693 55.986 55.300 -0.012 0.000 1.084 42 M CB 0.235 32.835 32.600 0.001 0.000 1.439 42 M HN 0.244 nan 8.290 nan 0.000 0.509 43 K N 0.294 120.685 120.400 -0.015 0.000 2.400 43 K HA -0.092 4.281 4.320 0.088 0.000 0.194 43 K C 1.799 178.389 176.600 -0.016 0.000 1.033 43 K CA 0.545 56.825 56.287 -0.012 0.000 1.021 43 K CB 0.197 32.689 32.500 -0.012 0.000 0.808 43 K HN 0.085 nan 8.250 nan 0.000 0.505 44 R N 0.801 121.288 120.500 -0.021 0.000 2.148 44 R HA 0.038 4.431 4.340 0.088 0.000 0.227 44 R C -0.286 176.004 176.300 -0.017 0.000 1.103 44 R CA 1.131 57.217 56.100 -0.023 0.000 0.983 44 R CB -0.019 30.261 30.300 -0.033 0.000 0.874 44 R HN 0.170 nan 8.270 nan 0.000 0.451 45 A N -1.530 121.283 122.820 -0.012 0.000 2.520 45 A HA 0.417 4.790 4.320 0.088 0.000 0.298 45 A C 0.825 178.405 177.584 -0.006 0.000 1.051 45 A CA -0.251 51.781 52.037 -0.009 0.000 0.690 45 A CB 1.140 20.136 19.000 -0.007 0.000 1.281 45 A HN 0.092 nan 8.150 nan 0.000 0.402 46 V N -1.032 118.878 119.914 -0.006 0.000 2.380 46 V HA -0.156 4.016 4.120 0.088 0.000 0.251 46 V C 0.956 177.047 176.094 -0.004 0.000 1.063 46 V CA 2.491 64.788 62.300 -0.004 0.000 1.055 46 V CB -0.707 31.113 31.823 -0.004 0.000 0.657 46 V HN 0.703 nan 8.190 nan 0.000 0.455 47 D N -1.138 119.259 120.400 -0.005 0.000 2.339 47 D HA 0.074 4.767 4.640 0.088 0.000 0.217 47 D C 1.860 178.157 176.300 -0.005 0.000 1.050 47 D CA 0.810 54.807 54.000 -0.006 0.000 0.856 47 D CB -0.181 40.615 40.800 -0.007 0.000 0.922 47 D HN 0.578 nan 8.370 nan 0.000 0.518 48 C N 1.387 120.685 119.300 -0.003 0.000 2.413 48 C HA -0.087 4.426 4.460 0.088 0.000 0.277 48 C C -0.478 174.511 174.990 -0.002 0.000 1.265 48 C CA 0.846 59.863 59.018 -0.001 0.000 1.752 48 C CB -0.952 26.787 27.740 -0.001 0.000 1.998 48 C HN 0.174 nan 8.230 nan 0.000 0.489 49 P HA -0.180 nan 4.420 nan 0.000 0.213 49 P C 1.449 178.746 177.300 -0.004 0.000 1.170 49 P CA 2.487 65.588 63.100 0.002 0.000 0.902 49 P CB -0.310 31.393 31.700 0.005 0.000 0.789 50 E N -0.525 119.670 120.200 -0.008 0.000 2.077 50 E HA -0.213 4.190 4.350 0.088 0.000 0.193 50 E C 1.729 178.316 176.600 -0.023 0.000 0.989 50 E CA 1.467 57.858 56.400 -0.016 0.000 0.800 50 E CB -1.166 28.524 29.700 -0.017 0.000 0.746 50 E HN 0.265 nan 8.360 nan 0.000 0.452 51 N N 0.679 119.368 118.700 -0.018 0.000 2.025 51 N HA -0.166 4.626 4.740 0.088 0.000 0.194 51 N C 2.106 177.598 175.510 -0.029 0.000 1.044 51 N CA 1.502 54.539 53.050 -0.021 0.000 0.851 51 N CB -0.240 38.240 38.487 -0.012 0.000 1.036 51 N HN 0.191 nan 8.380 nan 0.000 0.422 52 I N 2.055 122.612 120.570 -0.022 0.000 2.361 52 I HA -0.273 3.950 4.170 0.088 0.000 0.251 52 I C 2.435 178.514 176.117 -0.064 0.000 1.133 52 I CA 1.149 62.431 61.300 -0.031 0.000 1.413 52 I CB -0.080 37.917 38.000 -0.006 0.000 1.073 52 I HN 0.219 nan 8.210 nan 0.000 0.424 53 K N 1.110 121.479 120.400 -0.053 0.000 2.097 53 K HA -0.277 4.096 4.320 0.088 0.000 0.206 53 K C 2.187 178.730 176.600 -0.094 0.000 1.049 53 K CA 1.749 57.992 56.287 -0.073 0.000 0.933 53 K CB -0.431 32.046 32.500 -0.038 0.000 0.717 53 K HN 0.250 nan 8.250 nan 0.000 0.442 54 K N 1.279 121.634 120.400 -0.074 0.000 2.025 54 K HA -0.205 4.168 4.320 0.088 0.000 0.207 54 K C 2.256 178.795 176.600 -0.103 0.000 1.049 54 K CA 1.729 57.969 56.287 -0.078 0.000 0.933 54 K CB -0.050 32.417 32.500 -0.055 0.000 0.714 54 K HN 0.378 nan 8.250 nan 0.000 0.438 55 E N 0.571 120.711 120.200 -0.099 0.000 2.110 55 E HA -0.195 4.208 4.350 0.088 0.000 0.193 55 E C 1.939 178.392 176.600 -0.245 0.000 0.988 55 E CA 1.283 57.614 56.400 -0.116 0.000 0.804 55 E CB -0.058 29.596 29.700 -0.077 0.000 0.745 55 E HN 0.395 nan 8.360 nan 0.000 0.458 56 I N 0.486 120.883 120.570 -0.288 0.000 2.252 56 I HA -0.282 3.941 4.170 0.088 0.000 0.245 56 I C 2.795 178.658 176.117 -0.422 0.000 1.102 56 I CA 0.593 61.599 61.300 -0.489 0.000 1.385 56 I CB -0.358 37.385 38.000 -0.428 0.000 1.064 56 I HN 0.386 nan 8.210 nan 0.000 0.414 57 C N 1.394 120.547 119.300 -0.245 0.000 2.413 57 C HA -0.178 4.335 4.460 0.088 0.000 0.276 57 C C 2.748 177.631 174.990 -0.179 0.000 1.236 57 C CA 0.963 59.883 59.018 -0.163 0.000 1.735 57 C CB -0.831 26.844 27.740 -0.107 0.000 2.031 57 C HN 0.400 nan 8.230 nan 0.000 0.474 58 I N 0.858 121.311 120.570 -0.195 0.000 2.252 58 I HA -0.158 4.065 4.170 0.088 0.000 0.245 58 I C 2.369 178.292 176.117 -0.323 0.000 1.102 58 I CA 1.433 62.614 61.300 -0.198 0.000 1.385 58 I CB -0.783 37.141 38.000 -0.127 0.000 1.064 58 I HN 0.475 nan 8.210 nan 0.000 0.414 59 N N 1.161 119.582 118.700 -0.465 0.000 2.223 59 N HA -0.138 4.655 4.740 0.088 0.000 0.185 59 N C 1.832 177.122 175.510 -0.367 0.000 1.016 59 N CA 1.498 54.192 53.050 -0.594 0.000 0.863 59 N CB -0.035 37.862 38.487 -0.985 0.000 0.983 59 N HN 0.325 nan 8.380 nan 0.000 0.429 60 A N 0.496 123.133 122.820 -0.305 0.000 2.121 60 A HA -0.026 4.347 4.320 0.088 0.000 0.218 60 A C 2.058 179.653 177.584 0.019 0.000 1.154 60 A CA 0.845 52.885 52.037 0.005 0.000 0.679 60 A CB -0.252 18.771 19.000 0.039 0.000 0.795 60 A HN 0.235 nan 8.150 nan 0.000 0.458 61 M N -0.593 118.978 119.600 -0.048 0.000 2.541 61 M HA 0.218 4.751 4.480 0.088 0.000 0.252 61 M C -0.376 175.953 176.300 0.048 0.000 1.125 61 M CA 0.385 55.683 55.300 -0.003 0.000 1.091 61 M CB 0.055 32.635 32.600 -0.033 0.000 1.420 61 M HN 0.195 nan 8.290 nan 0.000 0.486 62 L N 0.518 121.754 121.223 0.022 0.000 2.307 62 L HA 0.395 4.788 4.340 0.088 0.000 0.282 62 L C -0.035 176.898 176.870 0.105 0.000 1.051 62 L CA -0.316 54.599 54.840 0.126 0.000 0.804 62 L CB 0.933 42.960 42.059 -0.052 0.000 1.197 62 L HN 0.162 nan 8.230 nan 0.000 0.431 63 N N 2.161 120.921 118.700 0.099 0.000 2.827 63 N HA 0.178 4.971 4.740 0.088 0.000 0.240 63 N C -1.668 173.684 175.510 -0.264 0.000 1.352 63 N CA -0.393 52.639 53.050 -0.031 0.000 0.760 63 N CB 0.782 39.296 38.487 0.045 0.000 1.426 63 N HN 0.720 nan 8.380 nan 0.000 0.561 64 H N 1.753 120.570 119.070 -0.423 0.000 3.046 64 H HA 0.070 4.679 4.556 0.088 0.000 0.363 64 H C 0.196 175.380 175.328 -0.240 0.000 1.203 64 H CA -0.246 55.477 56.048 -0.542 0.000 1.169 64 H CB 1.891 30.979 29.762 -1.123 0.000 1.851 64 H HN 0.645 nan 8.280 nan 0.000 0.546 65 E N 1.789 121.595 120.200 -0.658 0.000 2.333 65 E HA -0.098 4.305 4.350 0.088 0.000 0.198 65 E C -0.113 176.449 176.600 -0.063 0.000 1.007 65 E CA 1.001 57.230 56.400 -0.286 0.000 0.845 65 E CB 0.180 29.715 29.700 -0.275 0.000 0.766 65 E HN 0.326 nan 8.360 nan 0.000 0.507 66 N N 0.791 119.593 118.700 0.169 0.000 2.275 66 N HA 0.146 4.939 4.740 0.088 0.000 0.236 66 N C -1.201 174.431 175.510 0.205 0.000 1.154 66 N CA 0.022 53.202 53.050 0.217 0.000 0.866 66 N CB 1.765 40.407 38.487 0.258 0.000 1.093 66 N HN -0.030 nan 8.380 nan 0.000 0.515 67 V N 1.094 121.117 119.914 0.183 0.000 2.588 67 V HA 0.273 4.446 4.120 0.088 0.000 0.304 67 V C 0.472 176.645 176.094 0.132 0.000 1.042 67 V CA -0.899 61.519 62.300 0.196 0.000 0.877 67 V CB 2.744 34.684 31.823 0.195 0.000 0.996 67 V HN -0.184 nan 8.190 nan 0.000 0.425 68 V N 4.425 124.443 119.914 0.173 0.000 2.475 68 V HA 0.010 4.183 4.120 0.088 0.000 0.292 68 V C 0.632 176.752 176.094 0.044 0.000 1.003 68 V CA 0.219 62.583 62.300 0.106 0.000 1.120 68 V CB 0.432 32.338 31.823 0.138 0.000 0.937 68 V HN 0.859 nan 8.190 nan 0.000 0.476 69 K N 5.377 125.743 120.400 -0.056 0.000 2.382 69 K HA 0.166 4.538 4.320 0.088 0.000 0.275 69 K C -0.785 175.646 176.600 -0.281 0.000 1.009 69 K CA -0.048 56.143 56.287 -0.161 0.000 0.970 69 K CB 0.369 32.744 32.500 -0.208 0.000 0.934 69 K HN 0.417 nan 8.250 nan 0.000 0.479 70 F N 5.602 125.358 119.950 -0.323 0.000 2.385 70 F HA 0.267 4.847 4.527 0.089 0.000 0.360 70 F C -0.379 175.297 175.800 -0.206 0.000 1.122 70 F CA -0.545 57.306 58.000 -0.249 0.000 1.090 70 F CB 0.511 39.448 39.000 -0.105 0.000 1.150 70 F HN 0.690 nan 8.300 nan 0.000 0.472 71 Y N 4.071 124.150 120.300 -0.368 0.000 2.490 71 Y HA 0.411 5.015 4.550 0.089 0.000 0.285 71 Y C 1.514 177.071 175.900 -0.573 0.000 1.117 71 Y CA 0.234 58.126 58.100 -0.347 0.000 1.262 71 Y CB 0.162 38.514 38.460 -0.179 0.000 1.043 71 Y HN 0.760 nan 8.280 nan 0.000 0.553 72 G N -0.619 107.578 108.800 -1.004 0.000 2.369 72 G HA2 0.226 4.239 3.960 0.088 0.000 0.293 72 G HA3 0.226 4.239 3.960 0.088 0.000 0.293 72 G C -1.945 172.774 174.900 -0.301 0.000 1.301 72 G CA -0.690 44.012 45.100 -0.663 0.000 0.913 72 G HN 0.279 nan 8.290 nan 0.000 0.540 73 H N -0.602 118.456 119.070 -0.019 0.000 2.985 73 H HA 0.879 5.488 4.556 0.089 0.000 0.360 73 H C -0.985 174.458 175.328 0.192 0.000 1.221 73 H CA -0.860 55.335 56.048 0.245 0.000 1.121 73 H CB 2.133 32.142 29.762 0.411 0.000 1.854 73 H HN 0.964 nan 8.280 nan 0.000 0.551 74 R N 1.953 122.533 120.500 0.133 0.000 2.584 74 R HA 0.471 4.864 4.340 0.088 0.000 0.276 74 R C -1.444 174.997 176.300 0.235 0.000 1.046 74 R CA -0.805 55.317 56.100 0.038 0.000 0.906 74 R CB 2.441 32.801 30.300 0.100 0.000 1.215 74 R HN 0.832 nan 8.270 nan 0.000 0.449 75 R N 1.955 122.539 120.500 0.140 0.000 2.474 75 R HA 0.230 4.623 4.340 0.088 0.000 0.295 75 R C -1.048 175.366 176.300 0.190 0.000 0.980 75 R CA -0.374 55.843 56.100 0.194 0.000 0.934 75 R CB 1.443 31.830 30.300 0.145 0.000 1.101 75 R HN 0.731 nan 8.270 nan 0.000 0.469 76 E N 3.259 123.589 120.200 0.217 0.000 2.580 76 E HA 0.235 4.638 4.350 0.088 0.000 0.248 76 E C -0.005 176.673 176.600 0.130 0.000 1.018 76 E CA 0.161 56.680 56.400 0.197 0.000 0.775 76 E CB 0.789 30.693 29.700 0.341 0.000 1.378 76 E HN 0.930 nan 8.360 nan 0.000 0.401 77 G N 4.466 113.320 108.800 0.091 0.000 2.602 77 G HA2 -0.405 3.607 3.960 0.088 0.000 0.310 77 G HA3 -0.405 3.607 3.960 0.088 0.000 0.310 77 G C 0.681 175.612 174.900 0.052 0.000 1.183 77 G CA 0.497 45.635 45.100 0.063 0.000 0.979 77 G HN 0.590 nan 8.290 nan 0.000 0.545 78 N N 1.162 119.883 118.700 0.034 0.000 2.336 78 N HA 0.202 4.995 4.740 0.088 0.000 0.189 78 N C 0.654 176.159 175.510 -0.009 0.000 1.113 78 N CA 0.494 53.553 53.050 0.015 0.000 0.858 78 N CB 0.534 39.025 38.487 0.006 0.000 0.970 78 N HN 0.547 nan 8.380 nan 0.000 0.471 79 I N 1.252 121.812 120.570 -0.016 0.000 2.359 79 I HA 0.159 4.382 4.170 0.088 0.000 0.294 79 I C 0.005 176.055 176.117 -0.112 0.000 0.987 79 I CA -0.628 60.597 61.300 -0.126 0.000 1.225 79 I CB 1.406 39.275 38.000 -0.219 0.000 1.366 79 I HN -0.291 nan 8.210 nan 0.000 0.466 80 Q N 5.483 125.193 119.800 -0.151 0.000 2.293 80 Q HA 0.425 4.818 4.340 0.088 0.000 0.261 80 Q C -1.548 174.378 176.000 -0.124 0.000 0.960 80 Q CA -0.585 55.220 55.803 0.004 0.000 0.882 80 Q CB 2.329 31.113 28.738 0.077 0.000 1.275 80 Q HN 0.442 nan 8.270 nan 0.000 0.445 81 Y N 2.030 122.432 120.300 0.168 0.000 2.328 81 Y HA 0.393 4.997 4.550 0.089 0.000 0.333 81 Y C -0.040 175.991 175.900 0.219 0.000 0.958 81 Y CA -0.453 57.712 58.100 0.108 0.000 1.167 81 Y CB 1.276 39.788 38.460 0.086 0.000 1.151 81 Y HN 0.325 nan 8.280 nan 0.000 0.470 82 L N 4.709 126.095 121.223 0.272 0.000 2.296 82 L HA 0.439 4.832 4.340 0.088 0.000 0.286 82 L C -1.027 175.947 176.870 0.173 0.000 1.023 82 L CA -0.662 54.415 54.840 0.395 0.000 0.812 82 L CB 0.910 43.205 42.059 0.394 0.000 1.223 82 L HN 0.507 nan 8.230 nan 0.000 0.421 83 F N 4.465 124.434 119.950 0.032 0.000 2.405 83 F HA 0.514 5.094 4.527 0.089 0.000 0.355 83 F C 0.150 175.949 175.800 -0.002 0.000 1.121 83 F CA -0.191 57.787 58.000 -0.036 0.000 1.112 83 F CB 0.941 39.859 39.000 -0.137 0.000 1.126 83 F HN 0.196 nan 8.300 nan 0.000 0.481 84 L N 1.829 123.149 121.223 0.161 0.000 2.333 84 L HA 0.406 4.799 4.340 0.088 0.000 0.263 84 L C -0.070 176.848 176.870 0.080 0.000 1.014 84 L CA -1.200 53.656 54.840 0.027 0.000 0.820 84 L CB 2.061 44.182 42.059 0.104 0.000 1.352 84 L HN 0.463 nan 8.230 nan 0.000 0.421 85 E N 1.214 121.351 120.200 -0.104 0.000 2.480 85 E HA -0.097 4.306 4.350 0.088 0.000 0.258 85 E C -1.444 175.299 176.600 0.239 0.000 0.984 85 E CA -0.082 56.403 56.400 0.142 0.000 0.930 85 E CB 0.506 30.224 29.700 0.030 0.000 0.936 85 E HN 0.373 nan 8.360 nan 0.000 0.466 86 Y N 4.938 125.342 120.300 0.172 0.000 2.316 86 Y HA 0.247 4.849 4.550 0.088 0.000 0.331 86 Y C -0.890 175.070 175.900 0.099 0.000 1.083 86 Y CA -1.277 56.894 58.100 0.119 0.000 1.206 86 Y CB 0.710 39.246 38.460 0.126 0.000 1.195 86 Y HN 0.480 nan 8.280 nan 0.000 0.497 87 C N 6.238 125.299 119.300 -0.398 0.000 2.250 87 C HA 0.192 4.705 4.460 0.088 0.000 0.319 87 C C 1.430 176.004 174.990 -0.692 0.000 1.124 87 C CA -0.057 58.723 59.018 -0.396 0.000 1.527 87 C CB -0.887 26.764 27.740 -0.148 0.000 2.001 87 C HN 0.988 nan 8.230 nan 0.000 0.435 88 S N 1.422 116.647 115.700 -0.792 0.000 2.507 88 S HA -0.060 4.463 4.470 0.088 0.000 0.235 88 S C 1.628 176.107 174.600 -0.202 0.000 0.988 88 S CA 1.200 59.037 58.200 -0.606 0.000 0.944 88 S CB -0.135 62.898 63.200 -0.278 0.000 0.762 88 S HN 0.899 nan 8.310 nan 0.000 0.526 89 G N 0.548 109.260 108.800 -0.148 0.000 2.920 89 G HA2 0.468 4.481 3.960 0.088 0.000 0.208 89 G HA3 0.468 4.481 3.960 0.088 0.000 0.208 89 G C 0.940 175.816 174.900 -0.040 0.000 1.159 89 G CA 0.097 45.165 45.100 -0.054 0.000 0.784 89 G HN 1.098 nan 8.290 nan 0.000 0.535 90 G N 0.187 108.949 108.800 -0.063 0.000 2.525 90 G HA2 -0.234 3.779 3.960 0.088 0.000 0.248 90 G HA3 -0.234 3.779 3.960 0.088 0.000 0.248 90 G C -0.284 174.601 174.900 -0.025 0.000 1.238 90 G CA -0.130 44.960 45.100 -0.017 0.000 0.926 90 G HN 0.503 nan 8.290 nan 0.000 0.574 91 E N -0.044 120.159 120.200 0.005 0.000 2.266 91 E HA 0.450 4.853 4.350 0.088 0.000 0.277 91 E C 1.303 177.889 176.600 -0.024 0.000 1.018 91 E CA -0.550 55.852 56.400 0.002 0.000 0.840 91 E CB 1.772 31.512 29.700 0.066 0.000 1.082 91 E HN 0.523 nan 8.360 nan 0.000 0.395 92 L N 3.737 124.902 121.223 -0.098 0.000 2.127 92 L HA -0.161 4.232 4.340 0.088 0.000 0.211 92 L C 1.688 178.502 176.870 -0.093 0.000 1.089 92 L CA 1.547 56.264 54.840 -0.204 0.000 0.757 92 L CB -0.493 41.393 42.059 -0.289 0.000 0.899 92 L HN 0.697 nan 8.230 nan 0.000 0.434 93 F N 0.823 120.703 119.950 -0.117 0.000 2.087 93 F HA -0.316 4.253 4.527 0.070 0.000 0.299 93 F C 1.993 177.761 175.800 -0.052 0.000 1.100 93 F CA 2.278 60.235 58.000 -0.071 0.000 1.226 93 F CB -0.374 38.593 39.000 -0.056 0.000 0.983 93 F HN 0.253 nan 8.300 nan 0.000 0.479 94 D N -0.340 120.084 120.400 0.040 0.000 2.363 94 D HA -0.028 4.665 4.640 0.088 0.000 0.226 94 D C 1.692 177.946 176.300 -0.076 0.000 1.020 94 D CA 0.358 54.348 54.000 -0.017 0.000 0.892 94 D CB -0.111 40.742 40.800 0.089 0.000 0.900 94 D HN 0.332 nan 8.370 nan 0.000 0.531 95 R N 0.025 120.464 120.500 -0.102 0.000 2.362 95 R HA 0.257 4.649 4.340 0.088 0.000 0.227 95 R C 0.613 176.863 176.300 -0.083 0.000 0.905 95 R CA -0.184 55.881 56.100 -0.057 0.000 1.067 95 R CB 0.659 30.955 30.300 -0.007 0.000 1.078 95 R HN 0.193 nan 8.270 nan 0.000 0.516 96 I N 2.451 122.909 120.570 -0.186 0.000 2.291 96 I HA 0.090 4.313 4.170 0.088 0.000 0.292 96 I C 0.312 176.298 176.117 -0.218 0.000 1.064 96 I CA -0.713 60.465 61.300 -0.204 0.000 1.269 96 I CB 0.900 38.729 38.000 -0.285 0.000 1.418 96 I HN -0.148 nan 8.210 nan 0.000 0.485 97 E N 9.612 129.728 120.200 -0.140 0.000 2.324 97 E HA 0.217 4.620 4.350 0.088 0.000 0.271 97 E C -2.390 174.129 176.600 -0.136 0.000 1.028 97 E CA -1.674 54.652 56.400 -0.122 0.000 0.890 97 E CB 0.708 30.360 29.700 -0.079 0.000 1.004 97 E HN 0.208 nan 8.360 nan 0.000 0.431 98 P HA -0.011 nan 4.420 nan 0.000 0.263 98 P C -0.751 176.486 177.300 -0.104 0.000 1.195 98 P CA 0.551 63.578 63.100 -0.122 0.000 0.762 98 P CB 0.412 32.057 31.700 -0.091 0.000 0.799 99 D N 1.652 121.980 120.400 -0.120 0.000 3.079 99 D HA -0.175 4.517 4.640 0.088 0.000 0.214 99 D C 0.656 176.891 176.300 -0.107 0.000 1.145 99 D CA 0.894 54.824 54.000 -0.116 0.000 0.958 99 D CB -0.457 40.288 40.800 -0.093 0.000 1.117 99 D HN 0.338 nan 8.370 nan 0.000 0.416 100 I N -1.545 118.961 120.570 -0.106 0.000 4.046 100 I HA 0.202 4.425 4.170 0.088 0.000 0.285 100 I C 1.980 178.038 176.117 -0.098 0.000 1.183 100 I CA 1.503 62.749 61.300 -0.090 0.000 1.337 100 I CB 0.109 38.067 38.000 -0.070 0.000 1.478 100 I HN 0.274 nan 8.210 nan 0.000 0.452 101 G N 3.093 111.829 108.800 -0.107 0.000 2.754 101 G HA2 -0.207 3.806 3.960 0.088 0.000 0.241 101 G HA3 -0.207 3.806 3.960 0.088 0.000 0.241 101 G C -0.087 174.777 174.900 -0.059 0.000 1.281 101 G CA 0.255 45.295 45.100 -0.100 0.000 0.971 101 G HN 0.407 nan 8.290 nan 0.000 0.569 102 M N -2.120 117.463 119.600 -0.029 0.000 2.833 102 M HA 0.661 5.194 4.480 0.088 0.000 0.270 102 M C -3.290 173.014 176.300 0.007 0.000 1.209 102 M CA -1.667 53.636 55.300 0.006 0.000 0.826 102 M CB 1.221 33.861 32.600 0.066 0.000 1.657 102 M HN 0.337 nan 8.290 nan 0.000 0.492 103 P HA 0.065 nan 4.420 nan 0.000 0.264 103 P C 0.005 177.317 177.300 0.021 0.000 1.193 103 P CA 0.274 63.376 63.100 0.003 0.000 0.763 103 P CB 0.581 32.274 31.700 -0.011 0.000 0.810 104 E N 4.890 125.115 120.200 0.042 0.000 2.097 104 E HA -0.208 4.194 4.350 0.088 0.000 0.196 104 E C -0.822 175.852 176.600 0.123 0.000 1.000 104 E CA 1.628 58.097 56.400 0.115 0.000 0.804 104 E CB -0.935 28.857 29.700 0.152 0.000 0.740 104 E HN 0.416 nan 8.360 nan 0.000 0.454 105 P HA -0.089 nan 4.420 nan 0.000 0.218 105 P C 0.394 177.609 177.300 -0.141 0.000 1.149 105 P CA 1.334 64.395 63.100 -0.065 0.000 0.817 105 P CB 0.047 31.703 31.700 -0.073 0.000 0.785 106 D N -0.512 119.807 120.400 -0.134 0.000 2.117 106 D HA -0.102 4.591 4.640 0.088 0.000 0.198 106 D C 2.058 178.209 176.300 -0.248 0.000 0.982 106 D CA 1.487 55.311 54.000 -0.293 0.000 0.828 106 D CB -0.949 39.734 40.800 -0.194 0.000 0.967 106 D HN 0.027 nan 8.370 nan 0.000 0.464 107 A N 0.587 123.428 122.820 0.036 0.000 1.902 107 A HA -0.241 4.132 4.320 0.088 0.000 0.217 107 A C 2.104 179.818 177.584 0.217 0.000 1.181 107 A CA 1.628 53.796 52.037 0.218 0.000 0.623 107 A CB -0.671 18.445 19.000 0.194 0.000 0.818 107 A HN 0.221 nan 8.150 nan 0.000 0.443 108 Q N -0.502 119.345 119.800 0.079 0.000 2.084 108 Q HA -0.237 4.156 4.340 0.088 0.000 0.202 108 Q C 2.369 178.012 176.000 -0.595 0.000 0.978 108 Q CA 1.859 57.463 55.803 -0.331 0.000 0.844 108 Q CB -0.160 28.152 28.738 -0.710 0.000 0.898 108 Q HN 0.717 nan 8.270 nan 0.000 0.426 109 R N -0.563 119.685 120.500 -0.420 0.000 2.075 109 R HA -0.120 4.272 4.340 0.088 0.000 0.232 109 R C 2.089 178.339 176.300 -0.083 0.000 1.126 109 R CA 1.507 57.421 56.100 -0.310 0.000 0.963 109 R CB -0.385 29.716 30.300 -0.332 0.000 0.858 109 R HN 0.279 nan 8.270 nan 0.000 0.435 110 F N -0.484 119.466 119.950 -0.001 0.000 2.171 110 F HA -0.171 4.412 4.527 0.093 0.000 0.300 110 F C 2.068 177.933 175.800 0.108 0.000 1.090 110 F CA 0.431 58.463 58.000 0.054 0.000 1.293 110 F CB -0.243 38.795 39.000 0.065 0.000 1.013 110 F HN 0.080 nan 8.300 nan 0.000 0.486 111 F N 0.578 120.635 119.950 0.178 0.000 2.186 111 F HA -0.159 4.418 4.527 0.083 0.000 0.299 111 F C 2.404 178.334 175.800 0.217 0.000 1.090 111 F CA 1.587 59.697 58.000 0.182 0.000 1.307 111 F CB -0.748 38.399 39.000 0.245 0.000 1.019 111 F HN -0.013 nan 8.300 nan 0.000 0.489 112 H N -0.734 118.366 119.070 0.051 0.000 2.319 112 H HA -0.185 4.424 4.556 0.089 0.000 0.299 112 H C 2.176 177.506 175.328 0.002 0.000 1.092 112 H CA 1.510 57.516 56.048 -0.069 0.000 1.302 112 H CB -0.175 29.479 29.762 -0.180 0.000 1.373 112 H HN 0.374 nan 8.280 nan 0.000 0.497 113 Q N 0.172 120.080 119.800 0.179 0.000 2.167 113 Q HA -0.127 4.266 4.340 0.088 0.000 0.202 113 Q C 2.330 178.377 176.000 0.079 0.000 0.970 113 Q CA 0.933 56.821 55.803 0.141 0.000 0.855 113 Q CB -0.015 28.826 28.738 0.172 0.000 0.911 113 Q HN 0.320 nan 8.270 nan 0.000 0.438 114 L N 0.079 121.314 121.223 0.021 0.000 2.056 114 L HA -0.158 4.235 4.340 0.088 0.000 0.207 114 L C 2.068 178.857 176.870 -0.136 0.000 1.078 114 L CA 1.644 56.443 54.840 -0.069 0.000 0.749 114 L CB -0.311 41.689 42.059 -0.097 0.000 0.901 114 L HN 0.189 nan 8.230 nan 0.000 0.433 115 M N -0.374 119.106 119.600 -0.199 0.000 2.117 115 M HA -0.138 4.395 4.480 0.088 0.000 0.262 115 M C 2.440 178.708 176.300 -0.054 0.000 1.065 115 M CA 1.765 56.970 55.300 -0.159 0.000 1.114 115 M CB -1.663 30.885 32.600 -0.086 0.000 1.361 115 M HN 0.473 nan 8.290 nan 0.000 0.408 116 A N 0.243 123.077 122.820 0.023 0.000 1.883 116 A HA -0.063 4.310 4.320 0.088 0.000 0.217 116 A C 2.435 179.972 177.584 -0.078 0.000 1.186 116 A CA 2.149 54.221 52.037 0.058 0.000 0.624 116 A CB -1.480 17.626 19.000 0.177 0.000 0.822 116 A HN 0.518 nan 8.150 nan 0.000 0.444 117 G N -0.900 107.867 108.800 -0.055 0.000 2.408 117 G HA2 -0.042 3.971 3.960 0.088 0.000 0.217 117 G HA3 -0.042 3.971 3.960 0.088 0.000 0.217 117 G C 1.468 176.311 174.900 -0.095 0.000 1.150 117 G CA 1.183 46.206 45.100 -0.127 0.000 0.776 117 G HN 0.332 nan 8.290 nan 0.000 0.542 118 V N 0.505 120.338 119.914 -0.134 0.000 2.379 118 V HA -0.128 4.045 4.120 0.088 0.000 0.245 118 V C 2.978 178.887 176.094 -0.309 0.000 1.044 118 V CA 1.162 63.306 62.300 -0.259 0.000 1.036 118 V CB -0.240 31.391 31.823 -0.321 0.000 0.664 118 V HN 0.226 nan 8.190 nan 0.000 0.453 119 V N -0.507 119.309 119.914 -0.164 0.000 2.332 119 V HA -0.319 3.854 4.120 0.088 0.000 0.248 119 V C 2.232 178.314 176.094 -0.021 0.000 1.055 119 V CA 2.597 64.862 62.300 -0.058 0.000 1.038 119 V CB -0.775 31.046 31.823 -0.004 0.000 0.651 119 V HN 0.699 nan 8.190 nan 0.000 0.450 120 Y N 0.478 120.662 120.300 -0.194 0.000 2.114 120 Y HA -0.227 4.375 4.550 0.087 0.000 0.284 120 Y C 2.212 178.089 175.900 -0.038 0.000 1.143 120 Y CA 1.751 59.738 58.100 -0.188 0.000 1.135 120 Y CB -0.384 37.742 38.460 -0.557 0.000 0.980 120 Y HN 0.145 nan 8.280 nan 0.000 0.499 121 L N -0.556 120.594 121.223 -0.121 0.000 1.989 121 L HA -0.317 4.076 4.340 0.088 0.000 0.211 121 L C 2.526 179.470 176.870 0.123 0.000 1.071 121 L CA 2.075 56.893 54.840 -0.037 0.000 0.749 121 L CB -0.941 41.237 42.059 0.198 0.000 0.890 121 L HN 0.392 nan 8.230 nan 0.000 0.431 122 H N -1.024 118.108 119.070 0.102 0.000 2.421 122 H HA -0.111 4.496 4.556 0.086 0.000 0.298 122 H C 2.266 177.668 175.328 0.123 0.000 1.087 122 H CA 0.463 56.679 56.048 0.279 0.000 1.330 122 H CB -0.076 29.818 29.762 0.220 0.000 1.388 122 H HN 0.435 nan 8.280 nan 0.000 0.526 123 G N 1.476 110.333 108.800 0.095 0.000 2.432 123 G HA2 -0.196 3.817 3.960 0.088 0.000 0.219 123 G HA3 -0.196 3.817 3.960 0.088 0.000 0.219 123 G C 1.527 176.356 174.900 -0.119 0.000 1.135 123 G CA 0.963 46.051 45.100 -0.020 0.000 0.767 123 G HN 0.552 nan 8.290 nan 0.000 0.550 124 I N -2.938 117.503 120.570 -0.215 0.000 3.861 124 I HA 0.510 4.733 4.170 0.088 0.000 0.329 124 I C 1.322 177.325 176.117 -0.189 0.000 1.321 124 I CA 0.253 61.423 61.300 -0.216 0.000 1.126 124 I CB 0.025 37.852 38.000 -0.288 0.000 1.018 124 I HN 0.151 nan 8.210 nan 0.000 0.407 125 G N 2.304 110.970 108.800 -0.224 0.000 2.137 125 G HA2 -0.223 3.790 3.960 0.088 0.000 0.237 125 G HA3 -0.223 3.790 3.960 0.088 0.000 0.237 125 G C -0.120 174.571 174.900 -0.349 0.000 1.002 125 G CA 0.097 44.854 45.100 -0.572 0.000 0.702 125 G HN 0.494 nan 8.290 nan 0.000 0.515 126 I N 0.904 121.549 120.570 0.124 0.000 2.404 126 I HA 0.509 4.732 4.170 0.088 0.000 0.293 126 I C 0.483 176.955 176.117 0.592 0.000 0.992 126 I CA -0.651 60.831 61.300 0.303 0.000 1.149 126 I CB 2.105 40.211 38.000 0.177 0.000 1.315 126 I HN 0.123 nan 8.210 nan 0.000 0.446 127 T N 3.440 118.327 114.554 0.555 0.000 2.895 127 T HA 0.222 4.624 4.350 0.088 0.000 0.283 127 T C 0.784 175.676 174.700 0.321 0.000 1.014 127 T CA -0.239 62.103 62.100 0.402 0.000 1.037 127 T CB 1.063 70.022 68.868 0.152 0.000 1.006 127 T HN 0.633 nan 8.240 nan 0.000 0.468 128 H N 3.903 123.088 119.070 0.192 0.000 2.384 128 H HA 0.153 4.758 4.556 0.082 0.000 0.300 128 H C 1.199 176.531 175.328 0.007 0.000 1.057 128 H CA 1.501 57.582 56.048 0.056 0.000 1.370 128 H CB 0.193 29.919 29.762 -0.060 0.000 1.417 128 H HN 0.822 nan 8.280 nan 0.000 0.527 129 R N -0.401 120.214 120.500 0.192 0.000 3.922 129 R HA -0.183 4.210 4.340 0.088 0.000 0.447 129 R C -0.549 175.818 176.300 0.112 0.000 1.035 129 R CA 1.242 57.412 56.100 0.115 0.000 1.289 129 R CB -1.689 28.642 30.300 0.052 0.000 1.906 129 R HN 0.348 nan 8.270 nan 0.000 0.540 130 D N 0.247 120.796 120.400 0.249 0.000 3.216 130 D HA 0.285 4.978 4.640 0.088 0.000 0.348 130 D C -0.404 175.955 176.300 0.098 0.000 1.407 130 D CA -0.265 53.815 54.000 0.134 0.000 0.744 130 D CB 0.289 41.096 40.800 0.012 0.000 1.264 130 D HN 0.152 nan 8.370 nan 0.000 0.543 131 I N 2.107 122.676 120.570 -0.002 0.000 2.533 131 I HA 0.157 4.380 4.170 0.088 0.000 0.284 131 I C 0.520 176.446 176.117 -0.318 0.000 1.109 131 I CA 0.567 61.710 61.300 -0.262 0.000 1.412 131 I CB 0.347 38.228 38.000 -0.198 0.000 1.396 131 I HN 0.089 nan 8.210 nan 0.000 0.543 132 K N 5.056 125.211 120.400 -0.410 0.000 2.615 132 K HA 0.408 4.781 4.320 0.088 0.000 0.291 132 K C -2.873 173.543 176.600 -0.307 0.000 1.017 132 K CA -1.457 54.435 56.287 -0.658 0.000 0.882 132 K CB 1.032 32.774 32.500 -1.264 0.000 1.522 132 K HN -0.069 nan 8.250 nan 0.000 0.412 133 P HA -0.150 nan 4.420 nan 0.000 0.219 133 P C 0.288 177.602 177.300 0.024 0.000 1.146 133 P CA 1.311 64.407 63.100 -0.006 0.000 0.808 133 P CB 0.154 31.936 31.700 0.137 0.000 0.779 134 E N -1.085 119.103 120.200 -0.021 0.000 2.265 134 E HA -0.111 4.291 4.350 0.088 0.000 0.196 134 E C 1.252 177.789 176.600 -0.105 0.000 0.996 134 E CA 0.857 57.205 56.400 -0.087 0.000 0.832 134 E CB -0.549 29.025 29.700 -0.210 0.000 0.756 134 E HN 0.252 nan 8.360 nan 0.000 0.491 135 N N -0.435 118.180 118.700 -0.140 0.000 2.236 135 N HA 0.115 4.908 4.740 0.088 0.000 0.196 135 N C -0.589 174.828 175.510 -0.154 0.000 1.114 135 N CA 0.151 53.112 53.050 -0.149 0.000 0.859 135 N CB 0.683 39.063 38.487 -0.179 0.000 0.982 135 N HN 0.109 nan 8.380 nan 0.000 0.493 136 L N 1.803 122.940 121.223 -0.143 0.000 2.277 136 L HA 0.439 4.832 4.340 0.088 0.000 0.284 136 L C -0.185 176.610 176.870 -0.124 0.000 1.028 136 L CA -0.358 54.396 54.840 -0.143 0.000 0.835 136 L CB 1.142 43.104 42.059 -0.162 0.000 1.215 136 L HN -0.222 nan 8.230 nan 0.000 0.425 137 L N 3.984 125.152 121.223 -0.092 0.000 2.387 137 L HA 0.623 5.016 4.340 0.088 0.000 0.266 137 L C -0.402 176.418 176.870 -0.084 0.000 1.059 137 L CA -0.804 53.990 54.840 -0.077 0.000 0.801 137 L CB 1.523 43.555 42.059 -0.045 0.000 1.223 137 L HN 0.437 nan 8.230 nan 0.000 0.456 138 L N 0.586 121.761 121.223 -0.080 0.000 2.386 138 L HA 0.383 4.776 4.340 0.088 0.000 0.271 138 L C -0.695 176.140 176.870 -0.057 0.000 0.993 138 L CA -0.893 53.917 54.840 -0.050 0.000 0.819 138 L CB 1.999 44.033 42.059 -0.041 0.000 1.294 138 L HN 0.627 nan 8.230 nan 0.000 0.414 139 D N 1.146 121.530 120.400 -0.026 0.000 2.469 139 D HA 0.026 4.719 4.640 0.088 0.000 0.278 139 D C 0.933 177.212 176.300 -0.035 0.000 1.231 139 D CA -0.403 53.563 54.000 -0.056 0.000 1.075 139 D CB 0.416 41.204 40.800 -0.020 0.000 1.121 139 D HN 0.570 nan 8.370 nan 0.000 0.571 140 E N -0.048 120.133 120.200 -0.031 0.000 2.333 140 E HA -0.222 4.181 4.350 0.088 0.000 0.198 140 E C 1.032 177.643 176.600 0.017 0.000 1.007 140 E CA 0.958 57.355 56.400 -0.005 0.000 0.845 140 E CB -0.371 29.335 29.700 0.010 0.000 0.766 140 E HN 0.511 nan 8.360 nan 0.000 0.507 141 R N 0.501 121.015 120.500 0.024 0.000 2.507 141 R HA 0.069 4.462 4.340 0.088 0.000 0.298 141 R C -0.473 175.861 176.300 0.056 0.000 0.999 141 R CA 0.197 56.316 56.100 0.031 0.000 1.082 141 R CB 0.299 30.614 30.300 0.024 0.000 1.246 141 R HN -0.070 nan 8.270 nan 0.000 0.553 142 D N 0.609 121.058 120.400 0.082 0.000 3.012 142 D HA -0.164 4.529 4.640 0.088 0.000 0.222 142 D C -0.779 175.659 176.300 0.230 0.000 1.167 142 D CA 0.935 55.042 54.000 0.178 0.000 0.854 142 D CB -1.012 39.908 40.800 0.201 0.000 1.107 142 D HN 0.245 nan 8.370 nan 0.000 0.421 143 N N 0.555 119.333 118.700 0.130 0.000 2.520 143 N HA 0.267 5.060 4.740 0.088 0.000 0.273 143 N C 0.416 175.998 175.510 0.120 0.000 1.155 143 N CA -0.273 52.853 53.050 0.127 0.000 0.967 143 N CB 1.111 39.638 38.487 0.067 0.000 1.092 143 N HN 0.317 nan 8.380 nan 0.000 0.457 144 L N 2.287 123.597 121.223 0.145 0.000 2.349 144 L HA 0.276 4.668 4.340 0.088 0.000 0.275 144 L C -0.342 176.556 176.870 0.047 0.000 1.115 144 L CA -0.166 54.714 54.840 0.066 0.000 0.820 144 L CB 0.362 42.471 42.059 0.083 0.000 1.135 144 L HN 0.272 nan 8.230 nan 0.000 0.445 145 K N 6.796 127.204 120.400 0.014 0.000 2.507 145 K HA 0.424 4.797 4.320 0.088 0.000 0.251 145 K C -1.081 175.532 176.600 0.022 0.000 0.943 145 K CA -0.560 55.752 56.287 0.042 0.000 0.794 145 K CB 2.261 34.785 32.500 0.040 0.000 1.188 145 K HN 0.565 nan 8.250 nan 0.000 0.428 146 I N 2.322 122.924 120.570 0.054 0.000 2.496 146 I HA 0.015 4.238 4.170 0.088 0.000 0.285 146 I C 0.908 177.067 176.117 0.069 0.000 1.080 146 I CA 0.292 61.582 61.300 -0.017 0.000 1.404 146 I CB 0.964 38.965 38.000 0.003 0.000 1.403 146 I HN 0.662 nan 8.210 nan 0.000 0.539 147 S N 4.025 119.688 115.700 -0.062 0.000 2.671 147 S HA 0.507 5.030 4.470 0.088 0.000 0.299 147 S C -0.609 173.889 174.600 -0.171 0.000 1.116 147 S CA -0.700 57.490 58.200 -0.017 0.000 0.912 147 S CB 1.992 65.187 63.200 -0.008 0.000 1.130 147 S HN 0.759 nan 8.310 nan 0.000 0.501 148 D N -0.229 120.096 120.400 -0.124 0.000 4.161 148 D HA -0.158 4.535 4.640 0.088 0.000 0.246 148 D C -0.968 175.039 176.300 -0.489 0.000 1.064 148 D CA 0.323 54.190 54.000 -0.221 0.000 1.187 148 D CB -1.394 39.264 40.800 -0.236 0.000 0.871 148 D HN 0.535 nan 8.370 nan 0.000 0.413 149 F N 0.742 120.599 119.950 -0.156 0.000 2.713 149 F HA 0.356 4.941 4.527 0.097 0.000 0.294 149 F C 2.230 177.901 175.800 -0.215 0.000 1.152 149 F CA 0.189 58.058 58.000 -0.219 0.000 1.385 149 F CB 0.601 39.523 39.000 -0.130 0.000 0.981 149 F HN 0.374 nan 8.300 nan 0.000 0.514 150 G N -0.274 108.434 108.800 -0.152 0.000 2.509 150 G HA2 -0.115 3.898 3.960 0.088 0.000 0.218 150 G HA3 -0.115 3.898 3.960 0.088 0.000 0.218 150 G C 1.381 176.213 174.900 -0.113 0.000 1.124 150 G CA 0.512 45.544 45.100 -0.114 0.000 0.776 150 G HN 0.439 nan 8.290 nan 0.000 0.547 151 L N 0.071 121.185 121.223 -0.182 0.000 2.766 151 L HA 0.417 4.810 4.340 0.088 0.000 0.242 151 L C 1.524 178.331 176.870 -0.104 0.000 1.136 151 L CA -0.451 54.309 54.840 -0.134 0.000 0.933 151 L CB 0.395 42.368 42.059 -0.143 0.000 1.241 151 L HN 0.188 nan 8.230 nan 0.000 0.522 152 A N -0.021 122.734 122.820 -0.107 0.000 2.425 152 A HA 0.441 4.814 4.320 0.088 0.000 0.242 152 A C 0.184 177.805 177.584 0.062 0.000 1.077 152 A CA 0.620 52.669 52.037 0.021 0.000 0.781 152 A CB 0.554 19.688 19.000 0.223 0.000 1.020 152 A HN 0.127 nan 8.150 nan 0.000 0.494 153 T N -0.003 114.617 114.554 0.111 0.000 2.802 153 T HA 0.436 4.839 4.350 0.088 0.000 0.311 153 T C -1.133 173.647 174.700 0.132 0.000 1.405 153 T CA -0.413 61.739 62.100 0.088 0.000 1.016 153 T CB 1.033 69.938 68.868 0.062 0.000 1.352 153 T HN 0.694 nan 8.240 nan 0.000 0.498 154 V N 4.581 124.535 119.914 0.065 0.000 2.488 154 V HA 0.338 4.511 4.120 0.088 0.000 0.277 154 V C 0.698 176.838 176.094 0.077 0.000 1.046 154 V CA 0.131 62.450 62.300 0.032 0.000 0.986 154 V CB 0.484 32.282 31.823 -0.043 0.000 0.989 154 V HN 0.843 nan 8.190 nan 0.000 0.475 155 F N 3.214 123.181 119.950 0.028 0.000 2.728 155 F HA 0.537 5.119 4.527 0.091 0.000 0.314 155 F C 0.574 176.392 175.800 0.030 0.000 1.094 155 F CA -0.451 57.557 58.000 0.013 0.000 1.217 155 F CB 0.277 39.279 39.000 0.004 0.000 1.056 155 F HN 0.332 nan 8.300 nan 0.000 0.577 156 R N 0.645 120.734 120.500 -0.685 0.000 2.564 156 R HA 0.420 4.813 4.340 0.088 0.000 0.284 156 R C -2.522 173.687 176.300 -0.152 0.000 1.031 156 R CA -0.626 55.218 56.100 -0.426 0.000 0.904 156 R CB 1.971 31.896 30.300 -0.625 0.000 1.199 156 R HN 0.244 nan 8.270 nan 0.000 0.443 157 Y N 3.786 123.972 120.300 -0.189 0.000 2.479 157 Y HA 0.206 4.808 4.550 0.088 0.000 0.338 157 Y C -0.577 175.268 175.900 -0.092 0.000 1.055 157 Y CA -0.699 57.321 58.100 -0.134 0.000 1.023 157 Y CB 1.603 39.999 38.460 -0.106 0.000 1.287 157 Y HN 0.852 nan 8.280 nan 0.000 0.447 158 N N 3.985 122.384 118.700 -0.503 0.000 2.721 158 N HA -0.312 4.481 4.740 0.088 0.000 0.249 158 N C -0.318 175.114 175.510 -0.129 0.000 1.072 158 N CA 1.675 54.558 53.050 -0.278 0.000 0.710 158 N CB -1.362 37.045 38.487 -0.133 0.000 0.993 158 N HN 0.921 nan 8.380 nan 0.000 0.547 159 N N -2.504 116.117 118.700 -0.131 0.000 2.800 159 N HA -0.249 4.544 4.740 0.088 0.000 0.250 159 N C -0.853 174.636 175.510 -0.034 0.000 1.078 159 N CA 0.837 53.841 53.050 -0.076 0.000 0.804 159 N CB -0.240 38.209 38.487 -0.063 0.000 1.135 159 N HN 0.305 nan 8.380 nan 0.000 0.565 160 R N 1.261 121.749 120.500 -0.021 0.000 2.534 160 R HA 0.317 4.710 4.340 0.088 0.000 0.301 160 R C -0.306 176.007 176.300 0.021 0.000 0.961 160 R CA -0.491 55.616 56.100 0.012 0.000 0.871 160 R CB 1.368 31.682 30.300 0.025 0.000 1.170 160 R HN 0.267 nan 8.270 nan 0.000 0.446 161 E N 2.575 122.805 120.200 0.051 0.000 2.283 161 E HA 0.200 4.603 4.350 0.088 0.000 0.278 161 E C -0.673 175.974 176.600 0.078 0.000 1.027 161 E CA -0.483 55.977 56.400 0.101 0.000 0.843 161 E CB 0.857 30.671 29.700 0.190 0.000 1.062 161 E HN 0.245 nan 8.360 nan 0.000 0.401 162 R N 3.804 124.355 120.500 0.085 0.000 2.255 162 R HA 0.334 4.727 4.340 0.088 0.000 0.326 162 R C -0.467 175.840 176.300 0.011 0.000 0.986 162 R CA -0.529 55.589 56.100 0.030 0.000 0.847 162 R CB 0.920 31.230 30.300 0.017 0.000 1.111 162 R HN 0.474 nan 8.270 nan 0.000 0.452 163 L N 4.208 125.379 121.223 -0.087 0.000 2.439 163 L HA 0.228 4.621 4.340 0.088 0.000 0.269 163 L C 0.139 176.857 176.870 -0.252 0.000 1.179 163 L CA -0.134 54.581 54.840 -0.209 0.000 0.828 163 L CB 0.262 42.149 42.059 -0.286 0.000 1.106 163 L HN 0.378 nan 8.230 nan 0.000 0.467 164 L N 2.497 123.472 121.223 -0.413 0.000 2.375 164 L HA 0.385 4.777 4.340 0.088 0.000 0.268 164 L C 0.755 177.074 176.870 -0.917 0.000 1.058 164 L CA -0.429 54.119 54.840 -0.488 0.000 0.803 164 L CB 1.208 43.088 42.059 -0.299 0.000 1.212 164 L HN 0.788 nan 8.230 nan 0.000 0.451 165 N N -0.031 118.362 118.700 -0.511 0.000 2.075 165 N HA -0.018 4.775 4.740 0.088 0.000 0.226 165 N C 0.121 175.624 175.510 -0.013 0.000 1.343 165 N CA -0.408 52.410 53.050 -0.387 0.000 0.881 165 N CB 0.813 39.172 38.487 -0.213 0.000 1.100 165 N HN 0.458 nan 8.380 nan 0.000 0.495 166 K N 1.786 122.206 120.400 0.033 0.000 2.447 166 K HA 0.129 4.501 4.320 0.088 0.000 0.281 166 K C -0.299 176.419 176.600 0.198 0.000 1.031 166 K CA -0.017 56.328 56.287 0.097 0.000 1.019 166 K CB 0.658 33.194 32.500 0.060 0.000 0.918 166 K HN 0.083 nan 8.250 nan 0.000 0.476 167 M N 5.753 125.427 119.600 0.124 0.000 2.143 167 M HA 0.154 4.687 4.480 0.088 0.000 0.348 167 M C -0.500 175.827 176.300 0.045 0.000 1.375 167 M CA -0.438 54.911 55.300 0.082 0.000 1.124 167 M CB 0.149 32.773 32.600 0.041 0.000 1.669 167 M HN 0.810 nan 8.290 nan 0.000 0.469 168 C N 1.017 120.337 119.300 0.033 0.000 3.320 168 C HA 1.028 5.541 4.460 0.088 0.000 0.335 168 C C 0.198 175.194 174.990 0.011 0.000 1.430 168 C CA 0.051 59.081 59.018 0.020 0.000 1.271 168 C CB 1.030 28.786 27.740 0.026 0.000 1.609 168 C HN 1.138 nan 8.230 nan 0.000 0.457 169 G N 0.512 109.321 108.800 0.014 0.000 2.341 169 G HA2 0.416 4.429 3.960 0.088 0.000 0.196 169 G HA3 0.416 4.429 3.960 0.088 0.000 0.196 169 G C -0.741 174.184 174.900 0.043 0.000 1.231 169 G CA 0.067 45.184 45.100 0.029 0.000 1.155 169 G HN 1.747 nan 8.290 nan 0.000 0.529 170 T N 1.098 115.708 114.554 0.094 0.000 2.991 170 T HA 0.532 4.934 4.350 0.088 0.000 0.303 170 T C 1.594 176.409 174.700 0.193 0.000 1.015 170 T CA -0.215 61.969 62.100 0.140 0.000 1.007 170 T CB 1.732 70.698 68.868 0.164 0.000 1.034 170 T HN 0.633 nan 8.240 nan 0.000 0.446 171 L N 3.255 124.551 121.223 0.122 0.000 1.997 171 L HA -0.114 4.279 4.340 0.088 0.000 0.216 171 L C -0.410 176.533 176.870 0.122 0.000 1.074 171 L CA 1.814 56.708 54.840 0.090 0.000 0.763 171 L CB -1.036 41.054 42.059 0.052 0.000 0.890 171 L HN 0.488 nan 8.230 nan 0.000 0.434 172 P HA -0.170 nan 4.420 nan 0.000 0.222 172 P C 0.735 177.939 177.300 -0.161 0.000 1.147 172 P CA 1.570 64.633 63.100 -0.063 0.000 0.790 172 P CB -0.060 31.477 31.700 -0.272 0.000 0.780 173 Y N -1.935 118.459 120.300 0.157 0.000 2.458 173 Y HA 0.200 4.771 4.550 0.035 0.000 0.256 173 Y C 1.284 177.359 175.900 0.293 0.000 1.159 173 Y CA -0.361 57.867 58.100 0.213 0.000 1.261 173 Y CB 0.067 38.599 38.460 0.121 0.000 1.119 173 Y HN -0.271 nan 8.280 nan 0.000 0.524 174 V N 1.320 121.397 119.914 0.270 0.000 2.649 174 V HA 0.615 4.787 4.120 0.088 0.000 0.292 174 V C 0.383 176.282 176.094 -0.325 0.000 1.055 174 V CA -1.029 61.293 62.300 0.037 0.000 1.023 174 V CB 0.747 32.548 31.823 -0.036 0.000 0.992 174 V HN 0.246 nan 8.190 nan 0.000 0.480 175 A N 8.591 131.055 122.820 -0.593 0.000 2.483 175 A HA 0.390 4.763 4.320 0.088 0.000 0.238 175 A C -1.101 175.908 177.584 -0.958 0.000 1.070 175 A CA -0.573 50.721 52.037 -1.238 0.000 0.770 175 A CB -0.072 18.532 19.000 -0.661 0.000 1.008 175 A HN 0.786 nan 8.150 nan 0.000 0.497 176 P HA -0.190 nan 4.420 nan 0.000 0.218 176 P C 1.000 178.033 177.300 -0.446 0.000 1.149 176 P CA 1.443 64.130 63.100 -0.690 0.000 0.817 176 P CB 0.077 31.397 31.700 -0.632 0.000 0.785 177 E N 0.556 120.504 120.200 -0.420 0.000 2.153 177 E HA -0.151 4.252 4.350 0.088 0.000 0.194 177 E C 1.919 178.292 176.600 -0.379 0.000 0.988 177 E CA 0.928 57.160 56.400 -0.280 0.000 0.811 177 E CB -1.315 28.289 29.700 -0.160 0.000 0.746 177 E HN 0.208 nan 8.360 nan 0.000 0.466 178 L N 0.716 121.561 121.223 -0.631 0.000 2.265 178 L HA -0.076 4.317 4.340 0.088 0.000 0.215 178 L C 2.484 179.193 176.870 -0.269 0.000 1.117 178 L CA 1.095 55.554 54.840 -0.635 0.000 0.782 178 L CB -0.342 41.342 42.059 -0.624 0.000 0.914 178 L HN 0.127 nan 8.230 nan 0.000 0.441 179 L N -1.245 119.827 121.223 -0.251 0.000 2.529 179 L HA -0.025 4.368 4.340 0.088 0.000 0.223 179 L C 2.160 178.966 176.870 -0.107 0.000 1.113 179 L CA 0.512 55.256 54.840 -0.161 0.000 0.861 179 L CB -0.122 41.824 42.059 -0.189 0.000 1.012 179 L HN 0.265 nan 8.230 nan 0.000 0.461 180 K N -0.639 119.698 120.400 -0.105 0.000 2.435 180 K HA 0.148 4.521 4.320 0.088 0.000 0.199 180 K C 0.416 177.010 176.600 -0.010 0.000 1.153 180 K CA -0.191 56.063 56.287 -0.055 0.000 0.974 180 K CB 0.847 33.309 32.500 -0.063 0.000 0.997 180 K HN -0.039 nan 8.250 nan 0.000 0.547 181 R N 0.790 121.304 120.500 0.022 0.000 2.711 181 R HA 0.249 4.642 4.340 0.088 0.000 0.284 181 R C 0.357 176.741 176.300 0.139 0.000 0.968 181 R CA -0.536 55.612 56.100 0.081 0.000 0.924 181 R CB 1.296 31.667 30.300 0.119 0.000 1.162 181 R HN 0.079 nan 8.270 nan 0.000 0.465 182 R N 0.903 121.448 120.500 0.076 0.000 2.075 182 R HA -0.039 4.354 4.340 0.088 0.000 0.232 182 R C -0.191 176.108 176.300 -0.003 0.000 1.126 182 R CA 1.490 57.617 56.100 0.046 0.000 0.963 182 R CB 0.474 30.771 30.300 -0.005 0.000 0.858 182 R HN 0.592 nan 8.270 nan 0.000 0.435 183 E N -1.071 119.093 120.200 -0.059 0.000 2.299 183 E HA 0.370 4.773 4.350 0.088 0.000 0.265 183 E C -1.341 175.128 176.600 -0.219 0.000 0.911 183 E CA -0.855 55.352 56.400 -0.322 0.000 0.789 183 E CB 1.935 31.473 29.700 -0.271 0.000 1.246 183 E HN 0.072 nan 8.360 nan 0.000 0.427 184 F N -2.279 117.606 119.950 -0.109 0.000 2.693 184 F HA 0.379 4.965 4.527 0.099 0.000 0.309 184 F C -0.483 175.232 175.800 -0.143 0.000 1.129 184 F CA -1.261 56.673 58.000 -0.109 0.000 0.948 184 F CB 0.595 39.560 39.000 -0.058 0.000 1.315 184 F HN 0.299 nan 8.300 nan 0.000 0.447 185 H N 0.987 120.142 119.070 0.142 0.000 2.707 185 H HA 0.415 5.023 4.556 0.087 0.000 0.359 185 H C 0.708 176.068 175.328 0.053 0.000 1.113 185 H CA 0.747 56.823 56.048 0.048 0.000 1.422 185 H CB 1.916 31.693 29.762 0.024 0.000 1.443 185 H HN 0.937 nan 8.280 nan 0.000 0.591 186 A N 3.444 126.259 122.820 -0.009 0.000 1.897 186 A HA -0.112 4.261 4.320 0.088 0.000 0.215 186 A C 2.152 179.552 177.584 -0.307 0.000 1.181 186 A CA 1.124 53.050 52.037 -0.185 0.000 0.620 186 A CB -0.227 18.443 19.000 -0.549 0.000 0.821 186 A HN 0.812 nan 8.150 nan 0.000 0.443 187 E N -0.309 119.575 120.200 -0.528 0.000 2.058 187 E HA -0.167 4.236 4.350 0.088 0.000 0.194 187 E C -0.624 175.946 176.600 -0.050 0.000 0.997 187 E CA 1.635 57.740 56.400 -0.492 0.000 0.801 187 E CB -0.948 28.453 29.700 -0.498 0.000 0.746 187 E HN 0.466 nan 8.360 nan 0.000 0.450 188 P HA -0.121 nan 4.420 nan 0.000 0.220 188 P C 1.274 178.672 177.300 0.163 0.000 1.148 188 P CA 0.872 64.043 63.100 0.119 0.000 0.803 188 P CB 0.129 31.899 31.700 0.117 0.000 0.782 189 V N 0.165 120.140 119.914 0.101 0.000 2.427 189 V HA -0.205 3.968 4.120 0.088 0.000 0.248 189 V C 1.887 178.093 176.094 0.187 0.000 1.051 189 V CA 1.996 64.351 62.300 0.091 0.000 1.048 189 V CB -1.061 30.766 31.823 0.007 0.000 0.666 189 V HN 0.115 nan 8.190 nan 0.000 0.456 190 D N -0.148 120.363 120.400 0.184 0.000 2.183 190 D HA -0.076 4.617 4.640 0.088 0.000 0.203 190 D C 2.178 178.612 176.300 0.224 0.000 0.969 190 D CA 0.874 55.004 54.000 0.217 0.000 0.842 190 D CB -0.014 40.959 40.800 0.289 0.000 0.957 190 D HN 0.293 nan 8.370 nan 0.000 0.484 191 V N 0.905 120.968 119.914 0.248 0.000 2.343 191 V HA -0.190 3.983 4.120 0.088 0.000 0.247 191 V C 2.172 178.432 176.094 0.277 0.000 1.051 191 V CA 1.191 63.631 62.300 0.234 0.000 1.036 191 V CB -0.347 31.610 31.823 0.224 0.000 0.654 191 V HN 0.391 nan 8.190 nan 0.000 0.451 192 W N 1.610 122.991 121.300 0.135 0.000 2.333 192 W HA -0.254 4.441 4.660 0.058 0.000 0.316 192 W C 2.794 179.406 176.519 0.155 0.000 1.215 192 W CA 2.710 60.141 57.345 0.143 0.000 1.278 192 W CB -0.691 28.838 29.460 0.115 0.000 1.154 192 W HN 0.508 nan 8.180 nan 0.000 0.486 193 S N 0.213 116.194 115.700 0.468 0.000 2.382 193 S HA -0.240 4.282 4.470 0.088 0.000 0.228 193 S C 2.034 176.780 174.600 0.243 0.000 1.027 193 S CA 1.612 60.044 58.200 0.386 0.000 0.991 193 S CB -1.359 62.022 63.200 0.301 0.000 0.823 193 S HN 0.279 nan 8.310 nan 0.000 0.469 194 C N 2.094 121.513 119.300 0.198 0.000 2.413 194 C HA 0.069 4.582 4.460 0.088 0.000 0.277 194 C C 3.075 178.229 174.990 0.274 0.000 1.265 194 C CA 0.518 59.667 59.018 0.219 0.000 1.752 194 C CB -1.972 25.886 27.740 0.197 0.000 1.998 194 C HN 0.786 nan 8.230 nan 0.000 0.489 195 G N 0.487 109.370 108.800 0.139 0.000 2.422 195 G HA2 -0.125 3.888 3.960 0.088 0.000 0.218 195 G HA3 -0.125 3.888 3.960 0.088 0.000 0.218 195 G C 1.374 176.173 174.900 -0.169 0.000 1.146 195 G CA 0.632 45.704 45.100 -0.047 0.000 0.769 195 G HN 0.422 nan 8.290 nan 0.000 0.547 196 I N 0.799 121.273 120.570 -0.160 0.000 2.353 196 I HA -0.052 4.170 4.170 0.088 0.000 0.248 196 I C 2.861 178.935 176.117 -0.071 0.000 1.119 196 I CA 0.565 61.732 61.300 -0.221 0.000 1.417 196 I CB -0.921 36.968 38.000 -0.185 0.000 1.078 196 I HN 0.024 nan 8.210 nan 0.000 0.421 197 V N 0.988 120.976 119.914 0.123 0.000 2.343 197 V HA -0.248 3.925 4.120 0.088 0.000 0.247 197 V C 2.539 178.665 176.094 0.053 0.000 1.051 197 V CA 1.354 63.745 62.300 0.151 0.000 1.036 197 V CB -0.564 31.356 31.823 0.162 0.000 0.654 197 V HN 0.308 nan 8.190 nan 0.000 0.451 198 L N -0.010 121.235 121.223 0.037 0.000 2.046 198 L HA -0.142 4.251 4.340 0.088 0.000 0.208 198 L C 2.450 179.202 176.870 -0.198 0.000 1.077 198 L CA 2.471 57.259 54.840 -0.086 0.000 0.747 198 L CB -1.097 40.779 42.059 -0.304 0.000 0.896 198 L HN 0.349 nan 8.230 nan 0.000 0.432 199 T N 0.062 114.467 114.554 -0.247 0.000 2.684 199 T HA -0.216 4.187 4.350 0.088 0.000 0.267 199 T C 1.916 176.425 174.700 -0.318 0.000 1.036 199 T CA 1.594 63.492 62.100 -0.336 0.000 1.148 199 T CB -0.645 67.951 68.868 -0.454 0.000 0.863 199 T HN 0.546 nan 8.240 nan 0.000 0.436 200 A N 1.403 124.070 122.820 -0.255 0.000 1.902 200 A HA -0.062 4.311 4.320 0.088 0.000 0.217 200 A C 2.360 179.849 177.584 -0.158 0.000 1.181 200 A CA 1.588 53.501 52.037 -0.206 0.000 0.623 200 A CB -0.697 18.235 19.000 -0.113 0.000 0.818 200 A HN 0.465 nan 8.150 nan 0.000 0.443 201 M N -0.918 118.621 119.600 -0.102 0.000 2.213 201 M HA -0.038 4.495 4.480 0.088 0.000 0.263 201 M C 1.600 177.853 176.300 -0.078 0.000 1.062 201 M CA 1.188 56.456 55.300 -0.052 0.000 1.105 201 M CB -0.297 32.326 32.600 0.040 0.000 1.385 201 M HN 0.351 nan 8.290 nan 0.000 0.417 202 L N -1.418 119.720 121.223 -0.141 0.000 2.585 202 L HA 0.145 4.538 4.340 0.088 0.000 0.226 202 L C 1.877 178.642 176.870 -0.175 0.000 1.113 202 L CA 0.042 54.790 54.840 -0.154 0.000 0.876 202 L CB -0.105 41.820 42.059 -0.223 0.000 1.072 202 L HN 0.192 nan 8.230 nan 0.000 0.468 203 A N -1.248 121.444 122.820 -0.214 0.000 2.474 203 A HA 0.451 4.823 4.320 0.088 0.000 0.221 203 A C 1.533 178.988 177.584 -0.215 0.000 1.298 203 A CA 0.565 52.459 52.037 -0.237 0.000 1.008 203 A CB 0.402 19.194 19.000 -0.347 0.000 1.217 203 A HN 0.302 nan 8.150 nan 0.000 0.553 204 G N 0.576 109.254 108.800 -0.202 0.000 2.179 204 G HA2 -0.238 3.775 3.960 0.088 0.000 0.257 204 G HA3 -0.238 3.775 3.960 0.088 0.000 0.257 204 G C -0.133 174.644 174.900 -0.205 0.000 1.010 204 G CA 1.015 46.002 45.100 -0.189 0.000 0.736 204 G HN 1.371 nan 8.290 nan 0.000 0.513 205 E N -1.190 118.859 120.200 -0.252 0.000 2.392 205 E HA 0.677 5.080 4.350 0.088 0.000 0.279 205 E C -0.663 175.726 176.600 -0.353 0.000 0.964 205 E CA -1.384 54.859 56.400 -0.262 0.000 0.777 205 E CB 1.046 30.593 29.700 -0.255 0.000 1.249 205 E HN 0.176 nan 8.360 nan 0.000 0.449 206 L N 2.497 123.515 121.223 -0.342 0.000 2.334 206 L HA 0.341 4.734 4.340 0.088 0.000 0.277 206 L C -1.278 175.253 176.870 -0.566 0.000 1.075 206 L CA -1.813 52.741 54.840 -0.478 0.000 0.804 206 L CB 1.194 43.004 42.059 -0.415 0.000 1.174 206 L HN 0.634 nan 8.230 nan 0.000 0.438 207 P HA -0.075 nan 4.420 nan 0.000 0.219 207 P C -0.803 176.245 177.300 -0.419 0.000 1.150 207 P CA 1.097 63.667 63.100 -0.884 0.000 0.814 207 P CB 0.189 31.029 31.700 -1.433 0.000 0.787 208 W N -2.411 118.840 121.300 -0.081 0.000 3.137 208 W HA 0.426 5.117 4.660 0.051 0.000 0.324 208 W C 0.188 176.677 176.519 -0.049 0.000 1.253 208 W CA -0.833 56.504 57.345 -0.013 0.000 1.183 208 W CB -0.462 29.050 29.460 0.087 0.000 1.424 208 W HN -0.436 nan 8.180 nan 0.000 0.566 209 D N 0.480 121.030 120.400 0.249 0.000 2.144 209 D HA -0.111 4.582 4.640 0.088 0.000 0.199 209 D C 0.385 176.793 176.300 0.179 0.000 0.984 209 D CA 1.807 55.892 54.000 0.141 0.000 0.834 209 D CB 0.320 41.178 40.800 0.096 0.000 0.955 209 D HN 0.547 nan 8.370 nan 0.000 0.465 210 Q N -1.481 118.453 119.800 0.223 0.000 2.527 210 Q HA 0.323 4.715 4.340 0.088 0.000 0.280 210 Q C -3.043 172.805 176.000 -0.253 0.000 0.977 210 Q CA -1.564 54.285 55.803 0.076 0.000 0.837 210 Q CB 2.196 30.922 28.738 -0.021 0.000 1.454 210 Q HN -0.206 nan 8.270 nan 0.000 0.387 211 P HA 0.033 nan 4.420 nan 0.000 0.225 211 P C -0.794 175.864 177.300 -1.070 0.000 1.813 211 P CA 0.251 62.463 63.100 -1.479 0.000 1.013 211 P CB -0.086 30.846 31.700 -1.279 0.000 1.961 212 S N -0.332 115.053 115.700 -0.524 0.000 2.566 212 S HA 0.370 4.893 4.470 0.088 0.000 0.298 212 S C 0.704 175.364 174.600 0.099 0.000 1.083 212 S CA -0.655 57.448 58.200 -0.161 0.000 0.978 212 S CB 1.527 64.660 63.200 -0.112 0.000 1.073 212 S HN -0.117 nan 8.310 nan 0.000 0.491 213 D N 1.812 122.285 120.400 0.122 0.000 2.221 213 D HA -0.096 4.597 4.640 0.088 0.000 0.204 213 D C 2.067 178.409 176.300 0.071 0.000 0.982 213 D CA 1.801 55.866 54.000 0.109 0.000 0.857 213 D CB -0.394 40.436 40.800 0.051 0.000 0.934 213 D HN 0.709 nan 8.370 nan 0.000 0.475 214 S N -0.819 114.909 115.700 0.046 0.000 2.507 214 S HA -0.107 4.416 4.470 0.088 0.000 0.235 214 S C 1.231 175.864 174.600 0.054 0.000 0.988 214 S CA -0.132 58.091 58.200 0.038 0.000 0.944 214 S CB -0.501 62.711 63.200 0.020 0.000 0.762 214 S HN 0.299 nan 8.310 nan 0.000 0.526 215 C N 2.440 121.785 119.300 0.076 0.000 2.246 215 C HA 0.516 5.029 4.460 0.088 0.000 0.329 215 C C 1.741 176.819 174.990 0.146 0.000 1.221 215 C CA -0.662 58.419 59.018 0.106 0.000 1.697 215 C CB 0.288 28.091 27.740 0.104 0.000 2.312 215 C HN 0.647 nan 8.230 nan 0.000 0.509 216 Q N 3.114 122.990 119.800 0.125 0.000 2.112 216 Q HA -0.196 4.196 4.340 0.088 0.000 0.206 216 Q C 1.684 177.791 176.000 0.177 0.000 0.987 216 Q CA 2.519 58.396 55.803 0.123 0.000 0.858 216 Q CB 0.023 28.822 28.738 0.100 0.000 0.905 216 Q HN 0.902 nan 8.270 nan 0.000 0.420 217 E N -1.234 119.111 120.200 0.242 0.000 2.110 217 E HA -0.171 4.232 4.350 0.088 0.000 0.193 217 E C 1.512 178.426 176.600 0.524 0.000 0.988 217 E CA 1.224 57.841 56.400 0.362 0.000 0.804 217 E CB -0.410 29.516 29.700 0.377 0.000 0.745 217 E HN 0.495 nan 8.360 nan 0.000 0.458 218 Y N 0.735 121.174 120.300 0.230 0.000 2.220 218 Y HA -0.109 4.504 4.550 0.104 0.000 0.291 218 Y C 2.219 178.137 175.900 0.029 0.000 1.129 218 Y CA 1.274 59.320 58.100 -0.091 0.000 1.161 218 Y CB -0.295 37.866 38.460 -0.499 0.000 0.997 218 Y HN -0.068 nan 8.280 nan 0.000 0.522 219 S N 0.314 116.016 115.700 0.004 0.000 2.368 219 S HA -0.193 4.330 4.470 0.088 0.000 0.225 219 S C 1.547 176.113 174.600 -0.056 0.000 1.030 219 S CA 1.475 59.620 58.200 -0.092 0.000 0.999 219 S CB -0.405 62.790 63.200 -0.009 0.000 0.844 219 S HN 0.525 nan 8.310 nan 0.000 0.459 220 D N 0.487 120.928 120.400 0.069 0.000 2.123 220 D HA -0.137 4.556 4.640 0.088 0.000 0.196 220 D C 1.457 177.810 176.300 0.088 0.000 0.992 220 D CA 0.764 54.817 54.000 0.088 0.000 0.833 220 D CB -0.370 40.526 40.800 0.161 0.000 0.954 220 D HN 0.566 nan 8.370 nan 0.000 0.455 221 W N 1.845 123.130 121.300 -0.025 0.000 2.358 221 W HA -0.192 4.530 4.660 0.104 0.000 0.303 221 W C 1.666 178.021 176.519 -0.274 0.000 1.208 221 W CA 1.026 58.276 57.345 -0.158 0.000 1.274 221 W CB -0.019 29.479 29.460 0.062 0.000 1.138 221 W HN -0.017 nan 8.180 nan 0.000 0.515 222 K N -0.057 120.124 120.400 -0.364 0.000 2.209 222 K HA -0.162 4.211 4.320 0.088 0.000 0.204 222 K C 1.333 177.720 176.600 -0.356 0.000 1.048 222 K CA 1.160 57.163 56.287 -0.474 0.000 0.940 222 K CB -0.185 32.053 32.500 -0.437 0.000 0.729 222 K HN -0.019 nan 8.250 nan 0.000 0.451 223 E N 0.926 120.978 120.200 -0.247 0.000 2.437 223 E HA -0.006 4.397 4.350 0.088 0.000 0.189 223 E C -0.519 175.972 176.600 -0.182 0.000 1.054 223 E CA 0.147 56.444 56.400 -0.172 0.000 0.874 223 E CB 0.162 29.808 29.700 -0.090 0.000 1.011 223 E HN 0.202 nan 8.360 nan 0.000 0.474 224 K N 0.637 120.853 120.400 -0.307 0.000 3.077 224 K HA -0.211 4.162 4.320 0.088 0.000 0.264 224 K C -0.304 176.192 176.600 -0.173 0.000 1.008 224 K CA 0.579 56.686 56.287 -0.301 0.000 0.740 224 K CB -1.791 30.569 32.500 -0.234 0.000 1.273 224 K HN 0.110 nan 8.250 nan 0.000 0.477 225 K N 1.522 121.808 120.400 -0.189 0.000 2.502 225 K HA 0.035 4.408 4.320 0.088 0.000 0.244 225 K C 1.251 177.619 176.600 -0.388 0.000 1.249 225 K CA 0.339 56.397 56.287 -0.382 0.000 1.193 225 K CB 0.099 32.358 32.500 -0.401 0.000 1.674 225 K HN 0.311 nan 8.250 nan 0.000 0.302 226 T N -2.501 111.962 114.554 -0.152 0.000 3.160 226 T HA -0.090 4.313 4.350 0.088 0.000 0.257 226 T C 1.408 176.194 174.700 0.143 0.000 1.147 226 T CA 0.169 62.324 62.100 0.091 0.000 1.064 226 T CB -0.465 68.489 68.868 0.142 0.000 0.949 226 T HN 0.529 nan 8.240 nan 0.000 0.526 227 Y N 0.434 120.838 120.300 0.172 0.000 2.546 227 Y HA 0.553 5.158 4.550 0.092 0.000 0.287 227 Y C 0.545 176.522 175.900 0.128 0.000 1.158 227 Y CA -1.234 56.940 58.100 0.124 0.000 1.307 227 Y CB -0.675 37.833 38.460 0.079 0.000 1.036 227 Y HN 0.151 nan 8.280 nan 0.000 0.532 228 L N 1.146 122.312 121.223 -0.095 0.000 2.416 228 L HA 0.301 4.694 4.340 0.088 0.000 0.262 228 L C -0.015 176.864 176.870 0.015 0.000 1.093 228 L CA -0.996 53.850 54.840 0.010 0.000 0.801 228 L CB 0.516 42.552 42.059 -0.038 0.000 1.191 228 L HN 0.083 nan 8.230 nan 0.000 0.459 229 N N 1.796 120.453 118.700 -0.072 0.000 2.503 229 N HA 0.167 4.960 4.740 0.088 0.000 0.267 229 N C -1.712 173.507 175.510 -0.486 0.000 1.214 229 N CA -1.352 51.556 53.050 -0.236 0.000 0.959 229 N CB 0.809 39.183 38.487 -0.189 0.000 1.142 229 N HN 0.387 nan 8.380 nan 0.000 0.455 230 P HA 0.017 nan 4.420 nan 0.000 0.241 230 P C 0.642 177.554 177.300 -0.647 0.000 1.191 230 P CA 0.643 63.276 63.100 -0.779 0.000 0.771 230 P CB 0.078 31.212 31.700 -0.944 0.000 0.929 231 W N 2.964 124.191 121.300 -0.121 0.000 2.342 231 W HA -0.121 4.590 4.660 0.084 0.000 0.297 231 W C 2.340 178.831 176.519 -0.047 0.000 1.213 231 W CA 1.022 58.318 57.345 -0.081 0.000 1.251 231 W CB -1.034 28.439 29.460 0.022 0.000 1.136 231 W HN 0.046 nan 8.180 nan 0.000 0.526 232 K N 1.282 121.744 120.400 0.104 0.000 2.360 232 K HA -0.070 4.303 4.320 0.088 0.000 0.201 232 K C 1.374 177.986 176.600 0.020 0.000 1.046 232 K CA 1.387 57.724 56.287 0.084 0.000 0.945 232 K CB -0.403 32.145 32.500 0.081 0.000 0.750 232 K HN 0.128 nan 8.250 nan 0.000 0.464 233 K N 0.633 121.005 120.400 -0.046 0.000 2.426 233 K HA 0.185 4.558 4.320 0.088 0.000 0.193 233 K C 0.132 176.690 176.600 -0.070 0.000 1.028 233 K CA 0.185 56.430 56.287 -0.070 0.000 1.047 233 K CB 0.184 32.611 32.500 -0.123 0.000 0.821 233 K HN 0.163 nan 8.250 nan 0.000 0.513 234 I N 1.608 122.145 120.570 -0.054 0.000 2.336 234 I HA 0.064 4.287 4.170 0.088 0.000 0.292 234 I C 0.089 176.178 176.117 -0.046 0.000 0.991 234 I CA -0.949 60.303 61.300 -0.080 0.000 1.227 234 I CB 1.247 39.193 38.000 -0.090 0.000 1.366 234 I HN 0.007 nan 8.210 nan 0.000 0.466 235 D N 3.393 123.748 120.400 -0.073 0.000 2.362 235 D HA -0.050 4.643 4.640 0.088 0.000 0.238 235 D C 1.402 177.680 176.300 -0.036 0.000 1.212 235 D CA 0.383 54.362 54.000 -0.034 0.000 0.902 235 D CB 1.023 41.814 40.800 -0.015 0.000 1.180 235 D HN 0.593 nan 8.370 nan 0.000 0.445 236 S N 1.359 117.066 115.700 0.011 0.000 2.382 236 S HA -0.215 4.308 4.470 0.088 0.000 0.228 236 S C 1.986 176.599 174.600 0.023 0.000 1.027 236 S CA 1.003 59.222 58.200 0.031 0.000 0.991 236 S CB -0.694 62.533 63.200 0.046 0.000 0.823 236 S HN 0.546 nan 8.310 nan 0.000 0.469 237 A N 3.329 126.168 122.820 0.032 0.000 1.855 237 A HA 0.108 4.481 4.320 0.088 0.000 0.215 237 A C 0.496 178.041 177.584 -0.064 0.000 1.191 237 A CA 1.330 53.426 52.037 0.098 0.000 0.613 237 A CB -1.605 17.558 19.000 0.273 0.000 0.829 237 A HN 0.617 nan 8.150 nan 0.000 0.442 238 P HA -0.093 nan 4.420 nan 0.000 0.221 238 P C 1.565 178.614 177.300 -0.419 0.000 1.150 238 P CA 0.758 63.289 63.100 -0.948 0.000 0.800 238 P CB -0.109 30.571 31.700 -1.699 0.000 0.787 239 L N 0.341 121.442 121.223 -0.202 0.000 2.141 239 L HA -0.012 4.381 4.340 0.088 0.000 0.209 239 L C 2.454 179.389 176.870 0.109 0.000 1.094 239 L CA 1.756 56.583 54.840 -0.021 0.000 0.763 239 L CB -1.483 40.623 42.059 0.078 0.000 0.908 239 L HN -0.100 nan 8.230 nan 0.000 0.437 240 A N -0.874 122.009 122.820 0.105 0.000 1.969 240 A HA -0.163 4.210 4.320 0.088 0.000 0.218 240 A C 2.180 179.847 177.584 0.137 0.000 1.169 240 A CA 1.732 53.860 52.037 0.152 0.000 0.635 240 A CB -0.813 18.244 19.000 0.095 0.000 0.810 240 A HN 0.474 nan 8.150 nan 0.000 0.445 241 L N -0.373 120.894 121.223 0.073 0.000 2.072 241 L HA 0.008 4.401 4.340 0.088 0.000 0.205 241 L C 2.163 179.059 176.870 0.043 0.000 1.079 241 L CA 1.547 56.437 54.840 0.082 0.000 0.752 241 L CB -0.545 41.571 42.059 0.095 0.000 0.906 241 L HN 0.357 nan 8.230 nan 0.000 0.436 242 L N -0.917 120.281 121.223 -0.041 0.000 2.131 242 L HA -0.229 4.164 4.340 0.088 0.000 0.210 242 L C 2.635 179.559 176.870 0.090 0.000 1.092 242 L CA 0.986 55.783 54.840 -0.072 0.000 0.759 242 L CB -0.920 41.036 42.059 -0.172 0.000 0.903 242 L HN 0.423 nan 8.230 nan 0.000 0.435 243 H N 0.534 119.707 119.070 0.171 0.000 2.421 243 H HA -0.114 4.498 4.556 0.092 0.000 0.298 243 H C 2.101 177.486 175.328 0.095 0.000 1.087 243 H CA 1.272 57.405 56.048 0.142 0.000 1.330 243 H CB 0.230 29.967 29.762 -0.041 0.000 1.388 243 H HN 0.378 nan 8.280 nan 0.000 0.526 244 K N -0.121 120.396 120.400 0.194 0.000 2.186 244 K HA 0.040 4.413 4.320 0.088 0.000 0.202 244 K C 2.197 178.883 176.600 0.145 0.000 1.052 244 K CA 0.463 56.837 56.287 0.144 0.000 0.965 244 K CB 0.485 33.057 32.500 0.121 0.000 0.746 244 K HN 0.182 nan 8.250 nan 0.000 0.457 245 I N 1.019 121.660 120.570 0.118 0.000 2.277 245 I HA -0.148 4.075 4.170 0.088 0.000 0.243 245 I C 1.042 177.187 176.117 0.045 0.000 1.094 245 I CA 0.828 62.183 61.300 0.092 0.000 1.393 245 I CB 0.091 38.112 38.000 0.034 0.000 1.078 245 I HN 0.024 nan 8.210 nan 0.000 0.417 246 L N 2.353 123.551 121.223 -0.040 0.000 2.727 246 L HA 0.184 4.577 4.340 0.088 0.000 0.237 246 L C -0.571 176.531 176.870 0.386 0.000 1.370 246 L CA -0.290 54.412 54.840 -0.230 0.000 1.248 246 L CB -0.309 41.500 42.059 -0.417 0.000 1.556 246 L HN -0.045 nan 8.230 nan 0.000 0.420 247 V N 0.452 120.640 119.914 0.456 0.000 2.394 247 V HA 0.066 4.239 4.120 0.088 0.000 0.282 247 V C 1.266 177.689 176.094 0.547 0.000 1.031 247 V CA -0.348 62.201 62.300 0.415 0.000 0.881 247 V CB 1.990 33.966 31.823 0.254 0.000 0.982 247 V HN 0.519 nan 8.190 nan 0.000 0.451 248 E N 4.240 124.696 120.200 0.426 0.000 2.085 248 E HA -0.197 4.206 4.350 0.088 0.000 0.194 248 E C 1.149 177.847 176.600 0.162 0.000 0.994 248 E CA 1.007 57.588 56.400 0.301 0.000 0.801 248 E CB 0.079 29.907 29.700 0.214 0.000 0.743 248 E HN 0.794 nan 8.360 nan 0.000 0.453 249 N N 0.761 119.547 118.700 0.143 0.000 2.431 249 N HA 0.011 4.804 4.740 0.088 0.000 0.265 249 N C -1.788 173.795 175.510 0.122 0.000 1.184 249 N CA -1.182 51.928 53.050 0.099 0.000 0.943 249 N CB 1.063 39.597 38.487 0.079 0.000 1.080 249 N HN 0.013 nan 8.380 nan 0.000 0.477 250 P HA -0.058 nan 4.420 nan 0.000 0.223 250 P C 0.603 177.964 177.300 0.102 0.000 1.151 250 P CA 0.866 64.040 63.100 0.124 0.000 0.787 250 P CB 0.330 32.098 31.700 0.113 0.000 0.788 251 S N -0.135 115.617 115.700 0.086 0.000 2.461 251 S HA 0.105 4.628 4.470 0.088 0.000 0.228 251 S C 1.996 176.627 174.600 0.051 0.000 1.005 251 S CA 0.894 59.126 58.200 0.053 0.000 0.942 251 S CB -0.375 62.858 63.200 0.055 0.000 0.776 251 S HN 0.209 nan 8.310 nan 0.000 0.514 252 A N 1.010 123.873 122.820 0.071 0.000 2.220 252 A HA 0.249 4.622 4.320 0.088 0.000 0.211 252 A C 1.061 178.699 177.584 0.091 0.000 1.176 252 A CA -0.214 51.864 52.037 0.068 0.000 0.834 252 A CB -0.069 18.970 19.000 0.064 0.000 0.868 252 A HN 0.331 nan 8.150 nan 0.000 0.488 253 R N 0.485 121.058 120.500 0.121 0.000 2.623 253 R HA 0.237 4.629 4.340 0.088 0.000 0.271 253 R C -0.029 176.343 176.300 0.120 0.000 1.043 253 R CA -0.197 55.996 56.100 0.155 0.000 1.083 253 R CB 0.174 30.603 30.300 0.214 0.000 0.974 253 R HN 0.442 nan 8.270 nan 0.000 0.436 254 I N 3.251 123.895 120.570 0.124 0.000 2.813 254 I HA -0.055 4.168 4.170 0.088 0.000 0.287 254 I C 0.418 176.595 176.117 0.100 0.000 1.196 254 I CA 0.520 61.881 61.300 0.101 0.000 1.421 254 I CB 0.808 38.872 38.000 0.107 0.000 1.365 254 I HN 0.827 nan 8.210 nan 0.000 0.591 255 T N 4.086 118.684 114.554 0.073 0.000 2.923 255 T HA 0.389 4.792 4.350 0.088 0.000 0.281 255 T C 1.309 176.046 174.700 0.062 0.000 0.995 255 T CA -0.717 61.426 62.100 0.070 0.000 0.985 255 T CB 1.396 70.293 68.868 0.048 0.000 1.114 255 T HN 0.535 nan 8.240 nan 0.000 0.548 256 I N 0.759 121.368 120.570 0.065 0.000 2.226 256 I HA -0.026 4.196 4.170 0.088 0.000 0.245 256 I C -0.746 175.359 176.117 -0.019 0.000 1.100 256 I CA 0.807 62.121 61.300 0.024 0.000 1.374 256 I CB -1.298 36.722 38.000 0.033 0.000 1.057 256 I HN 0.502 nan 8.210 nan 0.000 0.413 257 P HA -0.159 nan 4.420 nan 0.000 0.217 257 P C 0.908 178.194 177.300 -0.025 0.000 1.148 257 P CA 1.447 64.541 63.100 -0.010 0.000 0.828 257 P CB -0.005 31.703 31.700 0.013 0.000 0.783 258 D N -1.432 118.964 120.400 -0.007 0.000 2.249 258 D HA 0.025 4.717 4.640 0.088 0.000 0.205 258 D C 1.954 178.242 176.300 -0.020 0.000 0.962 258 D CA 0.577 54.577 54.000 0.000 0.000 0.860 258 D CB -0.363 40.452 40.800 0.026 0.000 0.955 258 D HN 0.190 nan 8.370 nan 0.000 0.505 259 I N 1.052 121.600 120.570 -0.038 0.000 2.286 259 I HA -0.239 3.984 4.170 0.088 0.000 0.248 259 I C 2.120 178.000 176.117 -0.394 0.000 1.115 259 I CA 1.076 62.331 61.300 -0.075 0.000 1.392 259 I CB -0.083 37.912 38.000 -0.008 0.000 1.065 259 I HN -0.100 nan 8.210 nan 0.000 0.418 260 K N 0.870 120.999 120.400 -0.451 0.000 2.360 260 K HA -0.144 4.229 4.320 0.088 0.000 0.201 260 K C 1.489 177.969 176.600 -0.199 0.000 1.046 260 K CA 1.004 56.940 56.287 -0.585 0.000 0.945 260 K CB -0.024 32.328 32.500 -0.246 0.000 0.750 260 K HN 0.351 nan 8.250 nan 0.000 0.464 261 K N 0.803 121.153 120.400 -0.083 0.000 2.374 261 K HA 0.018 4.390 4.320 0.088 0.000 0.196 261 K C -0.108 176.536 176.600 0.073 0.000 1.023 261 K CA -0.144 56.155 56.287 0.020 0.000 1.103 261 K CB 0.279 32.791 32.500 0.020 0.000 0.848 261 K HN 0.113 nan 8.250 nan 0.000 0.528 262 D N 0.901 121.358 120.400 0.096 0.000 2.399 262 D HA -0.016 4.677 4.640 0.088 0.000 0.241 262 D C 1.193 177.630 176.300 0.229 0.000 1.133 262 D CA -0.041 54.067 54.000 0.180 0.000 0.890 262 D CB 1.020 41.968 40.800 0.247 0.000 1.201 262 D HN -0.064 nan 8.370 nan 0.000 0.432 263 R N 2.561 123.184 120.500 0.205 0.000 2.070 263 R HA -0.152 4.241 4.340 0.088 0.000 0.233 263 R C 1.766 178.207 176.300 0.235 0.000 1.137 263 R CA 1.532 57.744 56.100 0.187 0.000 0.945 263 R CB -0.407 29.988 30.300 0.158 0.000 0.845 263 R HN 0.784 nan 8.270 nan 0.000 0.430 264 W N 0.291 121.669 121.300 0.130 0.000 2.358 264 W HA -0.247 4.467 4.660 0.090 0.000 0.303 264 W C 1.824 178.449 176.519 0.178 0.000 1.208 264 W CA 1.601 59.014 57.345 0.113 0.000 1.274 264 W CB -0.666 28.835 29.460 0.068 0.000 1.138 264 W HN 0.190 nan 8.180 nan 0.000 0.515 265 Y N 1.375 121.739 120.300 0.108 0.000 2.256 265 Y HA -0.261 4.341 4.550 0.086 0.000 0.288 265 Y C 1.825 177.727 175.900 0.002 0.000 1.155 265 Y CA 2.297 60.407 58.100 0.016 0.000 1.203 265 Y CB -0.456 38.160 38.460 0.261 0.000 0.980 265 Y HN -0.048 nan 8.280 nan 0.000 0.530 266 N N 0.417 119.207 118.700 0.150 0.000 2.230 266 N HA 0.006 4.799 4.740 0.088 0.000 0.202 266 N C -0.245 175.246 175.510 -0.031 0.000 1.119 266 N CA 0.070 53.159 53.050 0.065 0.000 0.851 266 N CB 0.193 38.752 38.487 0.119 0.000 0.990 266 N HN 0.266 nan 8.380 nan 0.000 0.497 267 K N 2.387 122.719 120.400 -0.113 0.000 2.322 267 K HA 0.223 4.596 4.320 0.088 0.000 0.283 267 K C -2.638 173.886 176.600 -0.127 0.000 1.042 267 K CA -1.309 54.919 56.287 -0.097 0.000 0.958 267 K CB 0.812 33.252 32.500 -0.099 0.000 0.984 267 K HN -0.220 nan 8.250 nan 0.000 0.473 268 P HA 0.062 nan 4.420 nan 0.000 0.276 268 P C -0.554 176.701 177.300 -0.075 0.000 1.253 268 P CA 0.051 63.110 63.100 -0.069 0.000 0.766 268 P CB 0.658 32.334 31.700 -0.040 0.000 0.845 269 L N 1.455 122.619 121.223 -0.098 0.000 2.966 269 L HA 0.265 4.658 4.340 0.088 0.000 0.262 269 L C 0.612 177.436 176.870 -0.077 0.000 1.068 269 L CA 0.064 54.853 54.840 -0.084 0.000 1.004 269 L CB 0.209 42.197 42.059 -0.117 0.000 1.629 269 L HN 0.130 nan 8.230 nan 0.000 0.542 270 K N 1.926 122.268 120.400 -0.096 0.000 2.293 270 K HA 0.306 4.679 4.320 0.088 0.000 0.267 270 K C -0.549 176.007 176.600 -0.073 0.000 1.010 270 K CA -0.358 55.873 56.287 -0.095 0.000 0.875 270 K CB 0.841 33.260 32.500 -0.134 0.000 1.106 270 K HN -0.250 nan 8.250 nan 0.000 0.450 271 K N 2.068 122.432 120.400 -0.061 0.000 2.258 271 K HA 0.242 4.615 4.320 0.088 0.000 0.264 271 K C 0.552 177.121 176.600 -0.052 0.000 1.007 271 K CA -0.290 55.968 56.287 -0.048 0.000 0.941 271 K CB 0.724 33.202 32.500 -0.038 0.000 0.966 271 K HN 0.877 nan 8.250 nan 0.000 0.480 272 G N 0.389 109.164 108.800 -0.041 0.000 2.594 272 G HA2 0.325 4.338 3.960 0.088 0.000 0.243 272 G HA3 0.325 4.338 3.960 0.088 0.000 0.243 272 G C 0.171 175.049 174.900 -0.036 0.000 1.229 272 G CA -0.103 44.974 45.100 -0.038 0.000 0.843 272 G HN 0.689 nan 8.290 nan 0.000 0.578 273 A N 0.000 122.800 122.820 -0.033 0.000 2.254 273 A HA 0.000 4.373 4.320 0.088 0.000 0.244 273 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 273 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 273 A HN 0.000 nan 8.150 nan 0.000 0.486