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 3ks7_1_C DATA FIRST_RESID 26 DATA SEQUENCE LPAKGDLHIP VFENVNVRFS PDTYPDNYNE ADGTGVYHLV NGRIILKKIT DATA SEQUENCE LPEYKRNVSV SLKVTLASNG DRWDKSGSCF VLPKSSAINL LTIARDGXKF DATA SEQUENCE PSVDSLKLEK XVGIVPGKDY LPTVELXRFX TPFGIGHYSN NNDSLSSKRR DATA SEQUENCE PVYIPKWESN VTWQQDITDL YPLLEGEAYV GIYIDTWTSE GYLVNADIDV DATA SEQUENCE KESRLACDVL PKRHVEPLXN TVYYXGQSYP DIFARRDVST DFTVPKGAKN DATA SEQUENCE IRLKYIVTGH GGHSGGDEFV QKRNIISVDG KEVLNFIPWR DDcASFRRFN DATA SEQUENCE PATGVWLIKR LASYIGEKGY TEKEVEEPLA SSDLSRSNWc PGSDVVPEEA DATA SEQUENCE VIGTLAPGKH TFTVSIPEAQ AVDGNKLNHW LVSAYLVWEE 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 26 L HA 0.000 nan 4.340 nan 0.000 0.249 26 L C 0.000 176.883 176.870 0.022 0.000 1.165 26 L CA 0.000 54.851 54.840 0.019 0.000 0.813 26 L CB 0.000 42.072 42.059 0.021 0.000 0.961 27 P HA 0.276 nan 4.420 nan 0.000 0.271 27 P C -0.773 176.549 177.300 0.037 0.000 1.218 27 P CA -0.337 62.776 63.100 0.022 0.000 0.780 27 P CB 1.381 33.089 31.700 0.012 0.000 0.901 28 A N 3.194 126.036 122.820 0.036 0.000 2.274 28 A HA 0.299 4.619 4.320 0.000 0.000 0.309 28 A C 1.020 178.631 177.584 0.046 0.000 1.226 28 A CA -0.508 51.564 52.037 0.059 0.000 0.853 28 A CB 0.336 19.365 19.000 0.049 0.000 1.146 28 A HN 0.390 nan 8.150 nan 0.000 0.518 29 K N 1.893 122.333 120.400 0.067 0.000 2.393 29 K HA 0.248 4.568 4.320 0.000 0.000 0.193 29 K C 0.917 177.539 176.600 0.037 0.000 1.026 29 K CA 0.855 57.123 56.287 -0.033 0.000 1.064 29 K CB 0.025 32.358 32.500 -0.278 0.000 0.833 29 K HN 1.500 nan 8.250 nan 0.000 0.521 30 G N 2.433 111.323 108.800 0.149 0.000 2.733 30 G HA2 -0.180 3.780 3.960 0.000 0.000 0.686 30 G HA3 -0.180 3.780 3.960 0.000 0.000 0.686 30 G C -1.010 174.022 174.900 0.220 0.000 1.373 30 G CA -0.772 44.411 45.100 0.138 0.000 0.838 30 G HN 0.109 nan 8.290 nan 0.000 0.588 31 D N -0.915 119.568 120.400 0.139 0.000 2.362 31 D HA 0.477 5.117 4.640 0.000 0.000 0.238 31 D C 0.425 176.818 176.300 0.155 0.000 1.212 31 D CA 0.443 54.521 54.000 0.130 0.000 0.902 31 D CB 1.296 42.138 40.800 0.071 0.000 1.180 31 D HN 0.666 nan 8.370 nan 0.000 0.445 32 L N 1.219 122.537 121.223 0.158 0.000 2.476 32 L HA 0.237 4.577 4.340 0.000 0.000 0.269 32 L C -1.494 175.456 176.870 0.133 0.000 0.965 32 L CA -0.642 54.285 54.840 0.145 0.000 0.845 32 L CB 1.784 43.947 42.059 0.173 0.000 1.259 32 L HN 0.400 nan 8.230 nan 0.000 0.403 33 H N 5.403 124.488 119.070 0.025 0.000 2.623 33 H HA 0.597 5.153 4.556 0.000 0.000 0.299 33 H C -1.049 174.274 175.328 -0.008 0.000 1.052 33 H CA -0.356 55.696 56.048 0.007 0.000 1.231 33 H CB 0.572 30.337 29.762 0.004 0.000 1.389 33 H HN 0.568 nan 8.280 nan 0.000 0.469 34 I N 8.428 128.781 120.570 -0.360 0.000 2.306 34 I HA 0.252 4.422 4.170 0.000 0.000 0.288 34 I C -2.262 173.587 176.117 -0.446 0.000 1.036 34 I CA -2.147 58.962 61.300 -0.318 0.000 1.221 34 I CB 1.571 39.450 38.000 -0.203 0.000 1.385 34 I HN 0.537 nan 8.210 nan 0.000 0.472 35 P HA 0.130 nan 4.420 nan 0.000 0.274 35 P C 0.790 177.953 177.300 -0.229 0.000 1.470 35 P CA -0.115 62.825 63.100 -0.267 0.000 1.001 35 P CB 1.282 32.914 31.700 -0.112 0.000 1.332 36 V N 3.289 123.016 119.914 -0.311 0.000 2.283 36 V HA -0.065 4.055 4.120 0.000 0.000 0.243 36 V C 0.710 176.431 176.094 -0.622 0.000 1.039 36 V CA 1.753 63.725 62.300 -0.546 0.000 1.016 36 V CB -0.772 30.613 31.823 -0.731 0.000 0.650 36 V HN 0.271 nan 8.190 nan 0.000 0.449 37 F N -0.413 119.508 119.950 -0.049 0.000 2.547 37 F HA 0.587 5.115 4.527 0.000 0.000 0.316 37 F C -0.113 175.681 175.800 -0.010 0.000 1.121 37 F CA -1.483 56.500 58.000 -0.028 0.000 0.911 37 F CB 1.473 40.458 39.000 -0.025 0.000 1.179 37 F HN -0.027 nan 8.300 nan 0.000 0.443 38 E N 1.452 121.773 120.200 0.202 0.000 2.220 38 E HA 0.210 4.560 4.350 0.000 0.000 0.256 38 E C -0.657 176.009 176.600 0.110 0.000 0.881 38 E CA -0.796 55.677 56.400 0.122 0.000 0.766 38 E CB 1.287 31.038 29.700 0.085 0.000 1.187 38 E HN 0.621 nan 8.360 nan 0.000 0.419 39 N N 1.463 120.217 118.700 0.090 0.000 2.707 39 N HA -0.180 4.560 4.740 0.000 0.000 0.253 39 N C -1.139 174.421 175.510 0.084 0.000 0.998 39 N CA 0.357 53.452 53.050 0.075 0.000 0.751 39 N CB -0.687 37.838 38.487 0.062 0.000 0.920 39 N HN 0.216 nan 8.380 nan 0.000 0.539 40 V N 0.824 120.786 119.914 0.080 0.000 2.607 40 V HA 0.150 4.270 4.120 0.000 0.000 0.289 40 V C 1.018 177.153 176.094 0.069 0.000 1.053 40 V CA -0.559 61.780 62.300 0.066 0.000 0.996 40 V CB 1.541 33.335 31.823 -0.048 0.000 0.995 40 V HN 0.451 nan 8.190 nan 0.000 0.476 41 N N 3.217 121.993 118.700 0.127 0.000 2.500 41 N HA 0.354 5.094 4.740 0.000 0.000 0.236 41 N C -0.879 174.731 175.510 0.166 0.000 1.022 41 N CA -0.500 52.634 53.050 0.139 0.000 0.935 41 N CB 1.003 39.570 38.487 0.134 0.000 1.147 41 N HN 0.499 nan 8.380 nan 0.000 0.512 42 V N 4.722 124.722 119.914 0.142 0.000 2.461 42 V HA 0.437 4.557 4.120 0.000 0.000 0.275 42 V C 0.434 176.652 176.094 0.206 0.000 1.047 42 V CA -0.100 62.286 62.300 0.144 0.000 0.955 42 V CB 0.447 32.333 31.823 0.104 0.000 0.988 42 V HN 0.782 nan 8.190 nan 0.000 0.471 43 R N 3.894 124.513 120.500 0.199 0.000 2.752 43 R HA 0.487 4.827 4.340 0.000 0.000 0.277 43 R C -1.920 174.537 176.300 0.261 0.000 1.024 43 R CA -0.879 55.350 56.100 0.213 0.000 0.866 43 R CB 1.339 31.748 30.300 0.183 0.000 1.278 43 R HN 0.389 nan 8.270 nan 0.000 0.473 44 F N 1.219 121.237 119.950 0.113 0.000 2.347 44 F HA 0.584 5.111 4.527 0.000 0.000 0.366 44 F C -0.861 175.040 175.800 0.168 0.000 1.107 44 F CA -0.522 57.563 58.000 0.142 0.000 1.058 44 F CB 1.748 40.857 39.000 0.182 0.000 1.236 44 F HN 0.555 nan 8.300 nan 0.000 0.456 45 S N 8.152 123.632 115.700 -0.366 0.000 2.413 45 S HA 0.355 4.826 4.470 0.000 0.000 0.170 45 S C -2.245 172.167 174.600 -0.314 0.000 1.294 45 S CA -0.970 57.030 58.200 -0.333 0.000 1.201 45 S CB 0.697 63.810 63.200 -0.146 0.000 1.328 45 S HN 0.405 nan 8.310 nan 0.000 0.418 46 P HA -0.091 nan 4.420 nan 0.000 0.216 46 P C 0.937 178.153 177.300 -0.139 0.000 1.150 46 P CA 1.104 64.080 63.100 -0.207 0.000 0.837 46 P CB 0.156 31.752 31.700 -0.174 0.000 0.786 47 D N -1.066 119.236 120.400 -0.163 0.000 2.160 47 D HA -0.156 4.484 4.640 0.000 0.000 0.189 47 D C 1.860 178.043 176.300 -0.196 0.000 1.003 47 D CA 1.892 55.804 54.000 -0.146 0.000 0.846 47 D CB -1.093 39.621 40.800 -0.142 0.000 0.949 47 D HN 0.169 nan 8.370 nan 0.000 0.446 48 T N -0.978 113.385 114.554 -0.318 0.000 2.851 48 T HA -0.101 4.249 4.350 0.000 0.000 0.262 48 T C 0.263 174.608 174.700 -0.591 0.000 1.043 48 T CA 0.851 62.612 62.100 -0.565 0.000 1.140 48 T CB -0.121 68.201 68.868 -0.910 0.000 0.872 48 T HN 0.101 nan 8.240 nan 0.000 0.446 49 Y N 1.296 121.529 120.300 -0.111 0.000 2.749 49 Y HA 0.343 4.893 4.550 0.000 0.000 0.343 49 Y C -2.062 173.806 175.900 -0.053 0.000 1.015 49 Y CA -3.416 54.637 58.100 -0.078 0.000 1.270 49 Y CB 1.171 39.596 38.460 -0.058 0.000 1.097 49 Y HN 0.044 nan 8.280 nan 0.000 0.571 50 P HA -0.025 nan 4.420 nan 0.000 0.222 50 P C -0.172 177.179 177.300 0.085 0.000 1.153 50 P CA 1.155 64.284 63.100 0.050 0.000 0.798 50 P CB 0.949 32.665 31.700 0.026 0.000 0.796 51 D N -1.002 119.458 120.400 0.102 0.000 2.449 51 D HA 0.071 4.711 4.640 0.000 0.000 0.250 51 D C 0.898 177.272 176.300 0.123 0.000 1.050 51 D CA -0.571 53.495 54.000 0.109 0.000 1.024 51 D CB 0.557 41.425 40.800 0.112 0.000 1.218 51 D HN -0.221 nan 8.370 nan 0.000 0.566 52 N N -0.555 118.221 118.700 0.126 0.000 2.216 52 N HA -0.159 4.581 4.740 0.000 0.000 0.183 52 N C -0.306 175.292 175.510 0.147 0.000 1.017 52 N CA 0.940 54.063 53.050 0.122 0.000 0.861 52 N CB 0.011 38.555 38.487 0.095 0.000 0.986 52 N HN 0.422 nan 8.380 nan 0.000 0.428 53 Y N 0.743 121.067 120.300 0.040 0.000 2.335 53 Y HA 0.498 5.048 4.550 0.000 0.000 0.338 53 Y C -1.307 174.647 175.900 0.090 0.000 0.977 53 Y CA -1.101 57.028 58.100 0.048 0.000 1.114 53 Y CB 0.761 39.231 38.460 0.017 0.000 1.182 53 Y HN -0.064 nan 8.280 nan 0.000 0.463 54 N N 5.103 123.425 118.700 -0.629 0.000 2.352 54 N HA 0.121 4.861 4.740 0.000 0.000 0.291 54 N C -1.213 173.917 175.510 -0.634 0.000 1.040 54 N CA -0.842 51.945 53.050 -0.439 0.000 0.864 54 N CB 1.961 40.406 38.487 -0.071 0.000 1.440 54 N HN 0.746 nan 8.380 nan 0.000 0.483 55 E N 1.142 121.091 120.200 -0.419 0.000 2.537 55 E HA 0.068 4.418 4.350 0.000 0.000 0.269 55 E C 0.028 176.498 176.600 -0.216 0.000 1.038 55 E CA 0.106 56.388 56.400 -0.196 0.000 0.977 55 E CB 0.443 30.134 29.700 -0.015 0.000 0.973 55 E HN 0.604 nan 8.360 nan 0.000 0.456 56 A N 3.676 126.257 122.820 -0.398 0.000 2.531 56 A HA 0.136 4.456 4.320 0.000 0.000 0.236 56 A C 0.012 177.474 177.584 -0.204 0.000 1.062 56 A CA 0.069 51.762 52.037 -0.572 0.000 0.760 56 A CB -0.072 18.388 19.000 -0.899 0.000 0.995 56 A HN 0.675 nan 8.150 nan 0.000 0.501 57 D N 1.293 121.640 120.400 -0.088 0.000 2.478 57 D HA 0.373 5.013 4.640 0.000 0.000 0.274 57 D C 1.385 177.675 176.300 -0.016 0.000 1.234 57 D CA 0.123 54.123 54.000 0.001 0.000 1.069 57 D CB -0.348 40.512 40.800 0.099 0.000 1.113 57 D HN 0.372 nan 8.370 nan 0.000 0.571 58 G N -1.648 107.157 108.800 0.009 0.000 2.462 58 G HA2 -0.222 3.738 3.960 0.000 0.000 0.220 58 G HA3 -0.222 3.738 3.960 0.000 0.000 0.220 58 G C 1.317 176.222 174.900 0.007 0.000 1.121 58 G CA 1.522 46.625 45.100 0.004 0.000 0.758 58 G HN 0.697 nan 8.290 nan 0.000 0.559 59 T N -3.136 111.433 114.554 0.025 0.000 3.107 59 T HA 0.398 4.748 4.350 0.000 0.000 0.249 59 T C 1.802 176.509 174.700 0.011 0.000 1.096 59 T CA 0.876 62.994 62.100 0.031 0.000 1.012 59 T CB 0.247 69.155 68.868 0.067 0.000 0.977 59 T HN 1.298 nan 8.240 nan 0.000 0.527 60 G N 0.614 109.397 108.800 -0.027 0.000 2.157 60 G HA2 -0.206 3.754 3.960 0.000 0.000 0.248 60 G HA3 -0.206 3.754 3.960 0.000 0.000 0.248 60 G C -0.028 174.828 174.900 -0.073 0.000 0.979 60 G CA -0.125 44.932 45.100 -0.072 0.000 0.650 60 G HN 0.677 nan 8.290 nan 0.000 0.529 61 V N 1.519 121.417 119.914 -0.027 0.000 2.364 61 V HA 0.462 4.582 4.120 0.000 0.000 0.272 61 V C 0.330 176.354 176.094 -0.116 0.000 1.036 61 V CA -0.866 61.440 62.300 0.011 0.000 0.880 61 V CB 0.442 32.274 31.823 0.015 0.000 0.991 61 V HN 0.254 nan 8.190 nan 0.000 0.460 62 Y N 4.105 124.371 120.300 -0.056 0.000 2.377 62 Y HA 0.292 4.842 4.550 0.000 0.000 0.330 62 Y C 1.010 176.739 175.900 -0.284 0.000 1.108 62 Y CA -0.102 57.936 58.100 -0.104 0.000 1.308 62 Y CB 0.378 38.815 38.460 -0.038 0.000 1.216 62 Y HN 0.554 nan 8.280 nan 0.000 0.518 63 H N 5.666 124.639 119.070 -0.161 0.000 2.581 63 H HA 0.370 4.926 4.556 0.000 0.000 0.308 63 H C -0.553 174.606 175.328 -0.283 0.000 1.040 63 H CA -0.372 55.437 56.048 -0.399 0.000 1.231 63 H CB 0.819 29.907 29.762 -1.123 0.000 1.396 63 H HN 0.550 nan 8.280 nan 0.000 0.467 64 L N 1.776 122.960 121.223 -0.066 0.000 2.332 64 L HA 0.254 4.595 4.340 0.000 0.000 0.269 64 L C 0.781 177.672 176.870 0.036 0.000 1.016 64 L CA -1.252 53.589 54.840 0.002 0.000 0.809 64 L CB 1.835 43.912 42.059 0.031 0.000 1.280 64 L HN 0.367 nan 8.230 nan 0.000 0.447 65 V N 0.905 120.864 119.914 0.076 0.000 5.616 65 V HA -0.325 3.795 4.120 0.000 0.000 0.301 65 V C 0.550 176.759 176.094 0.192 0.000 0.564 65 V CA 1.334 63.708 62.300 0.124 0.000 0.653 65 V CB -2.446 29.431 31.823 0.089 0.000 0.372 65 V HN 1.057 nan 8.190 nan 0.000 1.029 66 N N -1.703 117.108 118.700 0.183 0.000 2.741 66 N HA -0.157 4.583 4.740 0.000 0.000 0.251 66 N C 1.103 176.749 175.510 0.226 0.000 1.112 66 N CA 1.104 54.284 53.050 0.216 0.000 0.750 66 N CB -1.097 37.560 38.487 0.283 0.000 1.119 66 N HN 1.852 nan 8.380 nan 0.000 0.561 67 G N -0.857 107.995 108.800 0.086 0.000 2.195 67 G HA2 -0.346 3.614 3.960 0.000 0.000 0.224 67 G HA3 -0.346 3.614 3.960 0.000 0.000 0.224 67 G C 0.802 175.758 174.900 0.094 0.000 0.990 67 G CA 0.387 45.498 45.100 0.018 0.000 0.639 67 G HN 0.430 nan 8.290 nan 0.000 0.514 68 R N -0.289 120.288 120.500 0.128 0.000 2.189 68 R HA 0.287 4.627 4.340 0.000 0.000 0.223 68 R C 0.870 177.281 176.300 0.185 0.000 1.092 68 R CA 0.981 57.152 56.100 0.119 0.000 0.989 68 R CB 0.081 30.429 30.300 0.080 0.000 0.876 68 R HN 0.480 nan 8.270 nan 0.000 0.457 69 I N 1.777 122.429 120.570 0.136 0.000 2.466 69 I HA 0.301 4.471 4.170 0.000 0.000 0.289 69 I C -0.393 175.722 176.117 -0.004 0.000 1.026 69 I CA -1.039 60.355 61.300 0.156 0.000 1.078 69 I CB 2.054 40.156 38.000 0.170 0.000 1.249 69 I HN -0.020 nan 8.210 nan 0.000 0.429 70 I N 4.469 124.982 120.570 -0.096 0.000 2.493 70 I HA 0.733 4.903 4.170 0.000 0.000 0.298 70 I C -1.514 174.550 176.117 -0.089 0.000 0.998 70 I CA -0.840 60.273 61.300 -0.312 0.000 1.137 70 I CB 2.125 39.706 38.000 -0.698 0.000 1.310 70 I HN 0.415 nan 8.210 nan 0.000 0.445 71 L N 5.236 126.509 121.223 0.083 0.000 2.422 71 L HA 0.694 5.035 4.340 0.000 0.000 0.264 71 L C -1.023 176.108 176.870 0.435 0.000 0.984 71 L CA -0.266 54.731 54.840 0.262 0.000 0.819 71 L CB 1.928 44.077 42.059 0.149 0.000 1.330 71 L HN 0.800 nan 8.230 nan 0.000 0.410 72 K N 2.876 123.477 120.400 0.334 0.000 2.498 72 K HA 0.477 4.797 4.320 0.000 0.000 0.254 72 K C -1.557 175.092 176.600 0.082 0.000 0.933 72 K CA -0.617 55.783 56.287 0.190 0.000 0.806 72 K CB 1.694 34.099 32.500 -0.159 0.000 1.301 72 K HN 0.498 nan 8.250 nan 0.000 0.432 73 K N 5.353 125.777 120.400 0.040 0.000 2.227 73 K HA 0.378 4.698 4.320 0.000 0.000 0.280 73 K C -0.471 175.987 176.600 -0.237 0.000 1.041 73 K CA -0.671 55.462 56.287 -0.257 0.000 0.905 73 K CB 0.345 32.705 32.500 -0.233 0.000 1.068 73 K HN 0.707 nan 8.250 nan 0.000 0.470 74 I N 0.387 120.785 120.570 -0.287 0.000 2.530 74 I HA 0.463 4.633 4.170 0.000 0.000 0.297 74 I C -0.823 175.168 176.117 -0.210 0.000 1.011 74 I CA -0.589 60.577 61.300 -0.223 0.000 1.107 74 I CB 2.333 40.204 38.000 -0.215 0.000 1.285 74 I HN 0.296 nan 8.210 nan 0.000 0.436 75 T N 6.624 121.084 114.554 -0.157 0.000 2.812 75 T HA 0.627 4.977 4.350 0.000 0.000 0.282 75 T C -0.506 174.132 174.700 -0.104 0.000 0.990 75 T CA -0.330 61.689 62.100 -0.135 0.000 0.960 75 T CB 1.362 70.161 68.868 -0.115 0.000 0.948 75 T HN 0.341 nan 8.240 nan 0.000 0.438 76 L N 5.085 126.251 121.223 -0.096 0.000 2.331 76 L HA 0.566 4.906 4.340 0.000 0.000 0.275 76 L C -2.007 174.799 176.870 -0.106 0.000 1.022 76 L CA -2.066 52.743 54.840 -0.052 0.000 0.812 76 L CB 0.672 42.745 42.059 0.024 0.000 1.257 76 L HN 0.401 nan 8.230 nan 0.000 0.435 77 P HA 0.029 nan 4.420 nan 0.000 0.269 77 P C -0.770 176.356 177.300 -0.291 0.000 1.217 77 P CA -0.344 62.557 63.100 -0.331 0.000 0.783 77 P CB 0.395 31.742 31.700 -0.589 0.000 0.898 78 E N 1.191 121.279 120.200 -0.187 0.000 1.852 78 E HA 0.064 4.414 4.350 0.000 0.000 0.276 78 E C -0.569 176.018 176.600 -0.022 0.000 1.163 78 E CA -0.352 56.016 56.400 -0.053 0.000 1.117 78 E CB -0.629 29.054 29.700 -0.028 0.000 1.124 78 E HN 0.277 nan 8.360 nan 0.000 0.458 79 Y N 1.039 121.393 120.300 0.091 0.000 2.610 79 Y HA -0.097 4.453 4.550 0.000 0.000 0.332 79 Y C 1.510 177.425 175.900 0.026 0.000 1.201 79 Y CA 0.272 58.401 58.100 0.048 0.000 1.465 79 Y CB 0.821 39.297 38.460 0.027 0.000 1.283 79 Y HN 0.138 nan 8.280 nan 0.000 0.563 80 K N 1.780 122.281 120.400 0.168 0.000 2.365 80 K HA 0.234 4.554 4.320 0.000 0.000 0.195 80 K C 0.539 177.174 176.600 0.058 0.000 1.079 80 K CA 0.040 56.381 56.287 0.090 0.000 0.979 80 K CB 0.290 32.825 32.500 0.058 0.000 0.929 80 K HN 0.622 nan 8.250 nan 0.000 0.523 81 R N 1.568 122.110 120.500 0.071 0.000 2.560 81 R HA 0.275 4.615 4.340 0.000 0.000 0.270 81 R C 0.147 176.403 176.300 -0.072 0.000 1.074 81 R CA -0.544 55.561 56.100 0.009 0.000 1.140 81 R CB 0.229 30.542 30.300 0.022 0.000 1.073 81 R HN 0.097 nan 8.270 nan 0.000 0.527 82 N N 0.439 119.076 118.700 -0.105 0.000 2.453 82 N HA 0.149 4.889 4.740 0.000 0.000 0.253 82 N C -1.065 174.289 175.510 -0.260 0.000 1.252 82 N CA -0.194 52.750 53.050 -0.178 0.000 0.917 82 N CB 0.860 39.275 38.487 -0.120 0.000 1.117 82 N HN 0.360 nan 8.380 nan 0.000 0.442 83 V N -0.953 118.744 119.914 -0.362 0.000 3.114 83 V HA 0.808 4.928 4.120 0.000 0.000 0.308 83 V C -0.425 175.501 176.094 -0.280 0.000 1.168 83 V CA -0.966 61.094 62.300 -0.400 0.000 1.015 83 V CB 1.303 32.718 31.823 -0.680 0.000 1.050 83 V HN 0.765 nan 8.190 nan 0.000 0.433 84 S N 1.372 116.955 115.700 -0.196 0.000 2.578 84 S HA 0.941 5.411 4.470 0.000 0.000 0.301 84 S C -0.740 173.810 174.600 -0.084 0.000 1.091 84 S CA -0.709 57.423 58.200 -0.114 0.000 1.032 84 S CB 1.691 64.849 63.200 -0.070 0.000 1.064 84 S HN 1.465 nan 8.310 nan 0.000 0.508 85 V N 2.054 121.949 119.914 -0.032 0.000 2.686 85 V HA 0.777 4.897 4.120 0.000 0.000 0.306 85 V C -0.276 175.827 176.094 0.014 0.000 1.065 85 V CA -0.617 61.685 62.300 0.003 0.000 0.894 85 V CB 1.691 33.542 31.823 0.046 0.000 1.004 85 V HN 1.175 nan 8.190 nan 0.000 0.424 86 S N 4.275 119.986 115.700 0.018 0.000 2.568 86 S HA 0.899 5.369 4.470 0.000 0.000 0.293 86 S C -1.187 173.430 174.600 0.028 0.000 1.089 86 S CA -0.779 57.438 58.200 0.029 0.000 0.945 86 S CB 2.233 65.454 63.200 0.034 0.000 1.077 86 S HN 0.764 nan 8.310 nan 0.000 0.485 87 L N 1.430 122.677 121.223 0.040 0.000 2.341 87 L HA 0.726 5.066 4.340 0.000 0.000 0.278 87 L C -0.673 176.236 176.870 0.064 0.000 1.005 87 L CA -0.341 54.523 54.840 0.040 0.000 0.818 87 L CB 1.561 43.650 42.059 0.048 0.000 1.259 87 L HN 0.946 nan 8.230 nan 0.000 0.418 88 K N 4.382 124.815 120.400 0.056 0.000 2.463 88 K HA 0.708 5.028 4.320 0.000 0.000 0.255 88 K C -2.003 174.633 176.600 0.059 0.000 0.942 88 K CA -0.623 55.703 56.287 0.066 0.000 0.814 88 K CB 1.704 34.237 32.500 0.054 0.000 1.122 88 K HN 0.516 nan 8.250 nan 0.000 0.425 89 V N 3.390 123.350 119.914 0.077 0.000 2.487 89 V HA 0.412 4.532 4.120 0.000 0.000 0.298 89 V C -0.609 175.430 176.094 -0.092 0.000 1.028 89 V CA -0.641 61.684 62.300 0.040 0.000 0.860 89 V CB 1.994 33.880 31.823 0.104 0.000 0.991 89 V HN 0.868 nan 8.190 nan 0.000 0.427 90 T N 6.327 120.805 114.554 -0.127 0.000 2.829 90 T HA 0.770 5.120 4.350 0.000 0.000 0.280 90 T C -0.730 173.840 174.700 -0.217 0.000 0.999 90 T CA -0.377 61.593 62.100 -0.216 0.000 0.983 90 T CB 1.631 70.433 68.868 -0.110 0.000 0.968 90 T HN 0.577 nan 8.240 nan 0.000 0.446 91 L N 1.942 122.979 121.223 -0.309 0.000 2.472 91 L HA 0.882 5.222 4.340 0.000 0.000 0.260 91 L C -1.631 175.192 176.870 -0.078 0.000 0.963 91 L CA -0.627 54.103 54.840 -0.185 0.000 0.829 91 L CB 1.585 43.488 42.059 -0.260 0.000 1.348 91 L HN 0.830 nan 8.230 nan 0.000 0.408 92 A N 2.171 125.030 122.820 0.065 0.000 2.556 92 A HA 0.688 5.008 4.320 0.000 0.000 0.294 92 A C -0.986 176.741 177.584 0.239 0.000 1.091 92 A CA -0.363 51.751 52.037 0.129 0.000 0.704 92 A CB 1.941 20.992 19.000 0.086 0.000 1.300 92 A HN 0.676 nan 8.150 nan 0.000 0.406 93 S N -0.182 115.650 115.700 0.220 0.000 2.564 93 S HA 0.190 4.660 4.470 0.000 0.000 0.278 93 S C 0.571 175.187 174.600 0.025 0.000 1.333 93 S CA -0.001 58.250 58.200 0.085 0.000 1.048 93 S CB 0.195 63.459 63.200 0.106 0.000 0.900 93 S HN 0.768 nan 8.310 nan 0.000 0.505 94 N N 2.037 120.667 118.700 -0.117 0.000 2.234 94 N HA 0.321 5.061 4.740 0.000 0.000 0.227 94 N C 0.670 175.939 175.510 -0.402 0.000 1.151 94 N CA 0.652 53.651 53.050 -0.085 0.000 0.865 94 N CB 0.350 38.816 38.487 -0.034 0.000 1.066 94 N HN 0.825 nan 8.380 nan 0.000 0.515 95 G N -0.924 107.498 108.800 -0.629 0.000 3.110 95 G HA2 -0.186 3.774 3.960 0.000 0.000 0.205 95 G HA3 -0.186 3.774 3.960 0.000 0.000 0.205 95 G C -0.499 174.266 174.900 -0.226 0.000 1.019 95 G CA -0.376 44.202 45.100 -0.870 0.000 0.826 95 G HN 0.376 nan 8.290 nan 0.000 0.481 96 D N 1.110 121.352 120.400 -0.263 0.000 2.450 96 D HA 0.178 4.818 4.640 0.000 0.000 0.247 96 D C 1.441 177.702 176.300 -0.065 0.000 1.162 96 D CA -0.062 53.835 54.000 -0.172 0.000 0.879 96 D CB 0.898 41.421 40.800 -0.461 0.000 1.163 96 D HN 0.430 nan 8.370 nan 0.000 0.472 97 R N 3.395 123.850 120.500 -0.075 0.000 2.276 97 R HA 0.006 4.346 4.340 0.000 0.000 0.196 97 R C -0.019 176.178 176.300 -0.171 0.000 0.961 97 R CA -0.089 55.838 56.100 -0.288 0.000 1.024 97 R CB 0.252 30.183 30.300 -0.614 0.000 0.940 97 R HN 0.377 nan 8.270 nan 0.000 0.480 98 W N 1.632 123.033 121.300 0.168 0.000 2.332 98 W HA 0.142 4.802 4.660 0.000 0.000 0.351 98 W C -0.164 176.347 176.519 -0.013 0.000 1.195 98 W CA -0.864 56.582 57.345 0.169 0.000 1.334 98 W CB 0.654 30.222 29.460 0.180 0.000 1.206 98 W HN 0.085 nan 8.180 nan 0.000 0.637 99 D N 1.555 121.930 120.400 -0.041 0.000 2.524 99 D HA 0.127 4.767 4.640 0.000 0.000 0.222 99 D C -0.368 175.920 176.300 -0.020 0.000 1.142 99 D CA -0.368 53.484 54.000 -0.247 0.000 0.973 99 D CB 0.095 40.473 40.800 -0.703 0.000 1.025 99 D HN -0.110 nan 8.370 nan 0.000 0.519 100 K N 0.511 120.914 120.400 0.005 0.000 2.087 100 K HA 0.363 4.683 4.320 0.000 0.000 0.255 100 K C 0.275 176.678 176.600 -0.329 0.000 0.988 100 K CA -0.808 55.414 56.287 -0.109 0.000 0.915 100 K CB 1.421 33.895 32.500 -0.043 0.000 1.043 100 K HN 0.183 nan 8.250 nan 0.000 0.457 101 S N 0.145 115.583 115.700 -0.437 0.000 2.549 101 S HA 0.462 4.932 4.470 0.000 0.000 0.279 101 S C 0.336 174.462 174.600 -0.790 0.000 1.321 101 S CA -0.456 57.365 58.200 -0.631 0.000 1.054 101 S CB 0.852 63.663 63.200 -0.647 0.000 0.899 101 S HN 0.656 nan 8.310 nan 0.000 0.497 102 G N 0.496 108.689 108.800 -1.012 0.000 2.574 102 G HA2 0.607 4.567 3.960 0.000 0.000 0.299 102 G HA3 0.607 4.567 3.960 0.000 0.000 0.299 102 G C -1.327 172.787 174.900 -1.310 0.000 1.298 102 G CA -0.585 43.664 45.100 -1.417 0.000 0.952 102 G HN 0.620 nan 8.290 nan 0.000 0.477 103 S N -0.481 114.767 115.700 -0.753 0.000 2.750 103 S HA 0.391 4.861 4.470 0.000 0.000 0.276 103 S C -0.854 173.882 174.600 0.226 0.000 1.165 103 S CA -0.581 57.492 58.200 -0.212 0.000 1.047 103 S CB 0.623 63.847 63.200 0.039 0.000 1.056 103 S HN 1.022 nan 8.310 nan 0.000 0.481 104 C N 7.531 126.989 119.300 0.265 0.000 2.347 104 C HA 0.900 5.360 4.460 0.000 0.000 0.353 104 C C -0.389 174.753 174.990 0.254 0.000 1.273 104 C CA -0.488 58.705 59.018 0.292 0.000 1.861 104 C CB -1.895 26.019 27.740 0.289 0.000 2.420 104 C HN 0.734 nan 8.230 nan 0.000 0.542 105 F N 4.408 124.416 119.950 0.097 0.000 2.692 105 F HA 0.835 5.362 4.527 0.000 0.000 0.320 105 F C -1.031 174.756 175.800 -0.021 0.000 1.123 105 F CA -1.253 56.757 58.000 0.018 0.000 0.961 105 F CB 1.134 40.114 39.000 -0.033 0.000 1.383 105 F HN 0.430 nan 8.300 nan 0.000 0.483 106 V N 2.678 122.691 119.914 0.165 0.000 2.789 106 V HA 0.533 4.653 4.120 0.000 0.000 0.311 106 V C -1.024 175.156 176.094 0.144 0.000 1.073 106 V CA -1.075 61.255 62.300 0.049 0.000 0.921 106 V CB 2.126 33.912 31.823 -0.063 0.000 1.009 106 V HN 0.836 nan 8.190 nan 0.000 0.426 107 L N 8.613 129.915 121.223 0.131 0.000 2.361 107 L HA 0.388 4.728 4.340 0.000 0.000 0.278 107 L C -1.869 174.994 176.870 -0.011 0.000 1.113 107 L CA -1.489 53.392 54.840 0.068 0.000 0.849 107 L CB 0.866 42.969 42.059 0.073 0.000 1.155 107 L HN 0.526 nan 8.230 nan 0.000 0.452 108 P HA 0.050 nan 4.420 nan 0.000 0.271 108 P C -0.053 177.197 177.300 -0.084 0.000 1.233 108 P CA -0.379 62.654 63.100 -0.112 0.000 0.789 108 P CB 1.267 32.874 31.700 -0.156 0.000 0.951 109 K N 0.478 120.818 120.400 -0.100 0.000 2.021 109 K HA 0.060 4.380 4.320 0.000 0.000 0.205 109 K C 1.079 177.653 176.600 -0.043 0.000 1.047 109 K CA 1.371 57.615 56.287 -0.070 0.000 0.943 109 K CB -0.492 31.955 32.500 -0.088 0.000 0.725 109 K HN 0.270 nan 8.250 nan 0.000 0.439 110 S N 0.213 115.887 115.700 -0.042 0.000 2.945 110 S HA 0.204 4.674 4.470 0.000 0.000 0.227 110 S C -0.671 173.919 174.600 -0.015 0.000 1.353 110 S CA -0.291 57.901 58.200 -0.014 0.000 1.236 110 S CB 0.165 63.371 63.200 0.009 0.000 1.069 110 S HN 0.134 nan 8.310 nan 0.000 0.509 111 S N 1.028 116.715 115.700 -0.022 0.000 2.746 111 S HA 0.557 5.027 4.470 0.000 0.000 0.273 111 S C 0.895 175.499 174.600 0.006 0.000 1.172 111 S CA -0.472 57.722 58.200 -0.010 0.000 1.116 111 S CB 0.627 63.792 63.200 -0.057 0.000 1.057 111 S HN 0.451 nan 8.310 nan 0.000 0.483 112 A N 5.085 127.916 122.820 0.018 0.000 1.940 112 A HA 0.151 4.471 4.320 0.000 0.000 0.219 112 A C 0.788 178.366 177.584 -0.010 0.000 1.176 112 A CA 1.017 53.054 52.037 -0.000 0.000 0.631 112 A CB -0.491 18.510 19.000 0.002 0.000 0.814 112 A HN 0.796 nan 8.150 nan 0.000 0.446 113 I N 1.306 121.901 120.570 0.041 0.000 2.312 113 I HA 0.271 4.441 4.170 0.000 0.000 0.291 113 I C -0.329 175.845 176.117 0.096 0.000 1.031 113 I CA -0.403 60.915 61.300 0.029 0.000 1.293 113 I CB 0.524 38.561 38.000 0.062 0.000 1.403 113 I HN 0.592 nan 8.210 nan 0.000 0.484 114 N N 5.165 123.833 118.700 -0.054 0.000 2.934 114 N HA 0.349 5.089 4.740 0.000 0.000 0.253 114 N C 0.180 175.575 175.510 -0.192 0.000 1.466 114 N CA -0.980 52.040 53.050 -0.050 0.000 0.858 114 N CB 0.865 39.314 38.487 -0.062 0.000 1.459 114 N HN 0.308 nan 8.380 nan 0.000 0.532 115 L N -0.690 120.419 121.223 -0.190 0.000 2.081 115 L HA -0.153 4.187 4.340 0.000 0.000 0.212 115 L C 1.903 178.641 176.870 -0.220 0.000 1.080 115 L CA 1.300 55.998 54.840 -0.238 0.000 0.754 115 L CB -0.561 41.332 42.059 -0.277 0.000 0.893 115 L HN 0.588 nan 8.230 nan 0.000 0.433 116 L N -0.046 121.032 121.223 -0.241 0.000 2.023 116 L HA -0.143 4.197 4.340 0.000 0.000 0.205 116 L C 2.776 179.472 176.870 -0.290 0.000 1.073 116 L CA 2.440 57.101 54.840 -0.299 0.000 0.745 116 L CB -0.789 40.964 42.059 -0.510 0.000 0.900 116 L HN 0.385 nan 8.230 nan 0.000 0.435 117 T N -2.716 111.673 114.554 -0.275 0.000 2.915 117 T HA -0.129 4.221 4.350 0.000 0.000 0.269 117 T C 2.033 176.589 174.700 -0.241 0.000 1.071 117 T CA 1.512 63.464 62.100 -0.247 0.000 1.132 117 T CB -0.801 67.952 68.868 -0.192 0.000 0.878 117 T HN 0.361 nan 8.240 nan 0.000 0.479 118 I N 1.774 122.183 120.570 -0.268 0.000 2.179 118 I HA -0.120 4.050 4.170 0.000 0.000 0.242 118 I C 3.195 179.187 176.117 -0.208 0.000 1.088 118 I CA 1.369 62.494 61.300 -0.290 0.000 1.357 118 I CB -0.569 37.166 38.000 -0.442 0.000 1.051 118 I HN 0.364 nan 8.210 nan 0.000 0.409 119 A N 0.312 123.029 122.820 -0.172 0.000 1.898 119 A HA -0.194 4.126 4.320 0.000 0.000 0.216 119 A C 2.454 179.967 177.584 -0.119 0.000 1.181 119 A CA 1.558 53.554 52.037 -0.067 0.000 0.620 119 A CB -0.459 18.565 19.000 0.040 0.000 0.819 119 A HN 0.328 nan 8.150 nan 0.000 0.442 120 R N -0.930 119.374 120.500 -0.327 0.000 2.075 120 R HA -0.033 4.308 4.340 0.000 0.000 0.220 120 R C 0.336 176.407 176.300 -0.381 0.000 1.118 120 R CA 1.250 56.956 56.100 -0.657 0.000 0.986 120 R CB 0.071 29.799 30.300 -0.954 0.000 0.884 120 R HN 0.355 nan 8.270 nan 0.000 0.439 121 D N -0.109 120.125 120.400 -0.277 0.000 2.340 121 D HA 0.189 4.829 4.640 0.000 0.000 0.217 121 D C 0.597 176.811 176.300 -0.144 0.000 1.081 121 D CA 0.785 54.669 54.000 -0.193 0.000 0.842 121 D CB 0.767 41.464 40.800 -0.172 0.000 0.934 121 D HN 0.460 nan 8.370 nan 0.000 0.511 125 F N 2.968 122.781 119.950 -0.227 0.000 2.602 125 F HA 0.233 4.760 4.527 0.000 0.000 0.367 125 F C -0.946 174.715 175.800 -0.231 0.000 1.126 125 F CA -0.909 56.872 58.000 -0.364 0.000 1.321 125 F CB -0.026 38.745 39.000 -0.381 0.000 1.094 125 F HN 0.346 nan 8.300 nan 0.000 0.594 126 P HA 0.159 nan 4.420 nan 0.000 0.271 126 P C -0.592 176.715 177.300 0.012 0.000 1.218 126 P CA -0.351 62.757 63.100 0.013 0.000 0.780 126 P CB 0.321 32.051 31.700 0.049 0.000 0.901 127 S N 1.584 117.290 115.700 0.011 0.000 2.560 127 S HA 0.378 4.848 4.470 0.000 0.000 0.284 127 S C 0.507 175.111 174.600 0.007 0.000 1.327 127 S CA -0.353 57.850 58.200 0.005 0.000 1.055 127 S CB -0.234 62.969 63.200 0.005 0.000 0.868 127 S HN 0.414 nan 8.310 nan 0.000 0.506 128 V N 0.423 120.335 119.914 -0.003 0.000 2.769 128 V HA 0.661 4.781 4.120 0.000 0.000 0.312 128 V C -0.273 175.820 176.094 -0.001 0.000 1.058 128 V CA -1.232 61.068 62.300 -0.000 0.000 0.952 128 V CB 1.663 33.477 31.823 -0.015 0.000 1.019 128 V HN 0.723 nan 8.190 nan 0.000 0.445 129 D N 2.667 123.070 120.400 0.005 0.000 2.363 129 D HA 0.119 4.759 4.640 0.000 0.000 0.263 129 D C 1.464 177.761 176.300 -0.006 0.000 1.258 129 D CA 0.905 54.906 54.000 0.002 0.000 0.907 129 D CB 1.403 42.208 40.800 0.009 0.000 1.107 129 D HN 0.903 nan 8.370 nan 0.000 0.495 130 S N 3.458 119.152 115.700 -0.009 0.000 2.474 130 S HA -0.137 4.333 4.470 0.000 0.000 0.235 130 S C 1.957 176.549 174.600 -0.014 0.000 0.997 130 S CA 0.365 58.556 58.200 -0.014 0.000 0.949 130 S CB -0.305 62.887 63.200 -0.013 0.000 0.766 130 S HN 0.602 nan 8.310 nan 0.000 0.517 131 L N 0.088 121.306 121.223 -0.009 0.000 2.217 131 L HA 0.098 4.438 4.340 0.000 0.000 0.211 131 L C 2.654 179.518 176.870 -0.010 0.000 1.107 131 L CA 1.104 55.939 54.840 -0.008 0.000 0.783 131 L CB -0.210 41.846 42.059 -0.004 0.000 0.919 131 L HN 0.304 nan 8.230 nan 0.000 0.442 132 K N -0.602 119.792 120.400 -0.009 0.000 2.287 132 K HA 0.185 4.505 4.320 0.000 0.000 0.199 132 K C 1.418 178.003 176.600 -0.026 0.000 1.061 132 K CA 0.519 56.799 56.287 -0.010 0.000 0.976 132 K CB 0.509 33.011 32.500 0.003 0.000 0.898 132 K HN 0.173 nan 8.250 nan 0.000 0.492 133 L N 0.538 121.744 121.223 -0.028 0.000 2.966 133 L HA 0.176 4.516 4.340 0.000 0.000 0.262 133 L C -0.043 176.794 176.870 -0.055 0.000 1.165 133 L CA -0.056 54.756 54.840 -0.048 0.000 0.978 133 L CB 0.213 42.251 42.059 -0.035 0.000 1.337 133 L HN 0.147 nan 8.230 nan 0.000 0.563 134 E N 0.402 120.577 120.200 -0.042 0.000 3.289 134 E HA -0.367 3.983 4.350 0.000 0.000 0.386 134 E C 0.595 177.170 176.600 -0.041 0.000 1.526 134 E CA 1.947 58.324 56.400 -0.039 0.000 1.519 134 E CB -0.849 28.825 29.700 -0.044 0.000 1.657 134 E HN 0.330 nan 8.360 nan 0.000 0.479 138 G N 2.210 110.564 108.800 -0.743 0.000 2.155 138 G HA2 -0.245 3.715 3.960 0.000 0.000 0.257 138 G HA3 -0.245 3.715 3.960 0.000 0.000 0.257 138 G C 0.509 175.297 174.900 -0.185 0.000 0.983 138 G CA 1.180 45.702 45.100 -0.964 0.000 0.676 138 G HN 2.366 nan 8.290 nan 0.000 0.528 139 I N -1.885 118.630 120.570 -0.090 0.000 3.228 139 I HA 0.509 4.680 4.170 0.000 0.000 0.279 139 I C 0.952 177.148 176.117 0.130 0.000 1.221 139 I CA 0.461 61.782 61.300 0.034 0.000 1.458 139 I CB 0.194 38.197 38.000 0.004 0.000 1.105 139 I HN 0.370 nan 8.210 nan 0.000 0.445 140 V N -2.896 117.114 119.914 0.160 0.000 3.126 140 V HA 0.725 4.845 4.120 0.000 0.000 0.314 140 V C -2.843 173.391 176.094 0.234 0.000 1.138 140 V CA -2.369 60.038 62.300 0.179 0.000 1.034 140 V CB 0.813 32.730 31.823 0.157 0.000 1.075 140 V HN -0.158 nan 8.190 nan 0.000 0.442 141 P HA 0.571 nan 4.420 nan 0.000 0.272 141 P C 0.009 177.446 177.300 0.229 0.000 1.230 141 P CA 0.597 63.797 63.100 0.167 0.000 0.788 141 P CB 0.831 32.595 31.700 0.107 0.000 0.949 142 G N 0.127 109.088 108.800 0.268 0.000 2.682 142 G HA2 0.341 4.301 3.960 0.000 0.000 0.303 142 G HA3 0.341 4.301 3.960 0.000 0.000 0.303 142 G C -1.345 173.662 174.900 0.179 0.000 1.341 142 G CA -0.705 44.517 45.100 0.204 0.000 0.784 142 G HN 0.426 nan 8.290 nan 0.000 0.497 143 K N 0.808 121.285 120.400 0.129 0.000 2.453 143 K HA 0.132 4.452 4.320 0.000 0.000 0.280 143 K C -0.313 176.360 176.600 0.121 0.000 1.045 143 K CA 0.741 57.088 56.287 0.101 0.000 1.059 143 K CB 0.006 32.547 32.500 0.067 0.000 0.901 143 K HN 0.481 nan 8.250 nan 0.000 0.475 144 D N 1.713 122.177 120.400 0.107 0.000 3.012 144 D HA -0.272 4.368 4.640 0.000 0.000 0.222 144 D C -1.195 175.211 176.300 0.177 0.000 1.167 144 D CA 1.245 55.306 54.000 0.103 0.000 0.854 144 D CB -1.228 39.612 40.800 0.067 0.000 1.107 144 D HN 0.537 nan 8.370 nan 0.000 0.421 145 Y N 0.071 120.396 120.300 0.042 0.000 2.396 145 Y HA 0.562 5.112 4.550 0.000 0.000 0.332 145 Y C -1.487 174.450 175.900 0.061 0.000 1.034 145 Y CA -0.859 57.275 58.100 0.057 0.000 1.057 145 Y CB 1.140 39.661 38.460 0.101 0.000 1.220 145 Y HN -0.079 nan 8.280 nan 0.000 0.440 146 L N 8.102 128.932 121.223 -0.654 0.000 2.346 146 L HA 0.625 4.965 4.340 0.000 0.000 0.274 146 L C -2.446 173.780 176.870 -1.074 0.000 1.007 146 L CA -2.319 52.130 54.840 -0.653 0.000 0.818 146 L CB 2.356 44.241 42.059 -0.290 0.000 1.284 146 L HN 0.512 nan 8.230 nan 0.000 0.424 147 P HA 0.062 nan 4.420 nan 0.000 0.269 147 P C -0.506 176.676 177.300 -0.196 0.000 1.209 147 P CA -0.254 62.627 63.100 -0.365 0.000 0.776 147 P CB 0.351 32.009 31.700 -0.070 0.000 0.876 148 T N 1.544 116.045 114.554 -0.088 0.000 2.939 148 T HA 0.083 4.433 4.350 0.000 0.000 0.312 148 T C 0.359 175.033 174.700 -0.043 0.000 1.064 148 T CA 0.137 62.163 62.100 -0.123 0.000 1.136 148 T CB -0.096 68.543 68.868 -0.382 0.000 1.035 148 T HN 0.072 nan 8.240 nan 0.000 0.538 149 V N 3.689 123.580 119.914 -0.038 0.000 2.435 149 V HA 0.246 4.366 4.120 0.000 0.000 0.290 149 V C 0.444 176.570 176.094 0.053 0.000 1.030 149 V CA -0.714 61.557 62.300 -0.047 0.000 0.881 149 V CB 1.599 33.286 31.823 -0.226 0.000 0.983 149 V HN 0.830 nan 8.190 nan 0.000 0.445 150 E N 4.333 124.596 120.200 0.104 0.000 2.229 150 E HA 0.403 4.753 4.350 0.000 0.000 0.283 150 E C -0.568 176.096 176.600 0.107 0.000 1.030 150 E CA -0.270 56.224 56.400 0.158 0.000 0.836 150 E CB 1.285 31.078 29.700 0.155 0.000 1.068 150 E HN 0.487 nan 8.360 nan 0.000 0.401 157 P HA 0.512 nan 4.420 nan 0.000 0.302 157 P C -0.665 176.686 177.300 0.086 0.000 1.307 157 P CA -0.782 62.415 63.100 0.162 0.000 0.754 157 P CB 0.482 32.359 31.700 0.294 0.000 1.298 158 F N -0.349 119.701 119.950 0.167 0.000 2.423 158 F HA 0.375 4.903 4.527 0.000 0.000 0.356 158 F C 1.707 177.496 175.800 -0.018 0.000 1.170 158 F CA 0.768 58.795 58.000 0.046 0.000 1.163 158 F CB -0.940 38.024 39.000 -0.060 0.000 1.318 158 F HN 0.595 nan 8.300 nan 0.000 0.569 159 G N 3.815 112.732 108.800 0.195 0.000 2.249 159 G HA2 -0.334 3.626 3.960 0.000 0.000 0.273 159 G HA3 -0.334 3.626 3.960 0.000 0.000 0.273 159 G C 0.265 175.322 174.900 0.262 0.000 1.036 159 G CA -0.247 44.996 45.100 0.238 0.000 0.824 159 G HN 0.657 nan 8.290 nan 0.000 0.504 160 I N -0.137 120.562 120.570 0.214 0.000 2.752 160 I HA 0.378 4.548 4.170 0.000 0.000 0.287 160 I C 1.742 177.955 176.117 0.160 0.000 1.188 160 I CA 1.906 63.313 61.300 0.178 0.000 1.427 160 I CB 0.617 38.746 38.000 0.215 0.000 1.365 160 I HN 1.089 nan 8.210 nan 0.000 0.585 161 G N 4.888 113.760 108.800 0.119 0.000 5.353 161 G HA2 -0.443 3.517 3.960 0.000 0.000 0.283 161 G HA3 -0.443 3.517 3.960 0.000 0.000 0.283 161 G C 0.997 175.916 174.900 0.031 0.000 1.457 161 G CA 0.814 45.962 45.100 0.081 0.000 0.951 161 G HN 0.809 nan 8.290 nan 0.000 0.731 162 H N 0.464 119.491 119.070 -0.071 0.000 2.390 162 H HA 0.001 4.557 4.556 0.000 0.000 0.298 162 H C 2.014 177.095 175.328 -0.413 0.000 1.106 162 H CA 2.538 58.430 56.048 -0.261 0.000 1.297 162 H CB -0.131 29.413 29.762 -0.363 0.000 1.375 162 H HN 0.587 nan 8.280 nan 0.000 0.509 163 Y N -1.130 119.182 120.300 0.019 0.000 2.607 163 Y HA 0.297 4.848 4.550 0.000 0.000 0.266 163 Y C 0.936 176.712 175.900 -0.206 0.000 1.178 163 Y CA -0.191 57.853 58.100 -0.093 0.000 1.226 163 Y CB 0.730 39.118 38.460 -0.119 0.000 1.144 163 Y HN 0.019 nan 8.280 nan 0.000 0.528 164 S N 0.776 116.460 115.700 -0.027 0.000 2.596 164 S HA 0.015 4.485 4.470 0.000 0.000 0.248 164 S C 0.190 174.888 174.600 0.164 0.000 1.162 164 S CA -0.409 57.802 58.200 0.019 0.000 1.185 164 S CB -0.682 62.582 63.200 0.106 0.000 0.833 164 S HN 0.381 nan 8.310 nan 0.000 0.472 165 N N 2.047 120.825 118.700 0.131 0.000 2.458 165 N HA 0.148 4.888 4.740 0.000 0.000 0.270 165 N C 0.056 175.709 175.510 0.238 0.000 1.102 165 N CA -0.063 53.066 53.050 0.132 0.000 0.967 165 N CB 0.459 38.974 38.487 0.048 0.000 1.078 165 N HN 0.241 nan 8.380 nan 0.000 0.471 166 N N 2.404 121.199 118.700 0.158 0.000 2.322 166 N HA -0.056 4.684 4.740 0.000 0.000 0.181 166 N C 1.203 176.732 175.510 0.032 0.000 1.088 166 N CA 0.383 53.487 53.050 0.091 0.000 0.885 166 N CB -0.059 38.447 38.487 0.032 0.000 1.013 166 N HN 0.686 nan 8.380 nan 0.000 0.472 167 N N 0.987 119.706 118.700 0.032 0.000 2.395 167 N HA -0.014 4.726 4.740 0.000 0.000 0.175 167 N C 0.776 176.293 175.510 0.012 0.000 1.029 167 N CA 0.965 54.022 53.050 0.011 0.000 0.897 167 N CB -0.700 37.789 38.487 0.005 0.000 0.991 167 N HN 0.424 nan 8.380 nan 0.000 0.441 168 D N -0.827 119.588 120.400 0.026 0.000 2.382 168 D HA 0.583 5.223 4.640 0.000 0.000 0.245 168 D C 1.572 177.887 176.300 0.025 0.000 1.120 168 D CA 0.199 54.213 54.000 0.023 0.000 0.890 168 D CB -0.112 40.705 40.800 0.028 0.000 1.201 168 D HN 0.682 nan 8.370 nan 0.000 0.433 169 S N -0.081 115.627 115.700 0.013 0.000 2.400 169 S HA 0.122 4.592 4.470 0.000 0.000 0.232 169 S C 2.291 176.902 174.600 0.019 0.000 1.025 169 S CA 2.296 60.502 58.200 0.009 0.000 0.993 169 S CB -0.805 62.396 63.200 0.003 0.000 0.808 169 S HN 1.731 nan 8.310 nan 0.000 0.478 170 L N 1.806 123.046 121.223 0.029 0.000 2.711 170 L HA 0.377 4.717 4.340 0.000 0.000 0.242 170 L C 2.469 179.384 176.870 0.076 0.000 1.153 170 L CA 1.792 56.656 54.840 0.039 0.000 0.898 170 L CB -1.801 40.279 42.059 0.035 0.000 1.044 170 L HN 0.765 nan 8.230 nan 0.000 0.437 171 S N -1.744 114.012 115.700 0.093 0.000 2.427 171 S HA -0.161 4.309 4.470 0.000 0.000 0.224 171 S C 2.282 176.956 174.600 0.124 0.000 1.047 171 S CA 1.152 59.460 58.200 0.180 0.000 0.953 171 S CB -0.806 62.502 63.200 0.179 0.000 0.824 171 S HN 1.111 nan 8.310 nan 0.000 0.502 172 S N 1.997 117.716 115.700 0.031 0.000 2.442 172 S HA 0.045 4.515 4.470 0.000 0.000 0.236 172 S C 1.694 176.290 174.600 -0.008 0.000 1.007 172 S CA 0.651 58.838 58.200 -0.022 0.000 0.965 172 S CB -0.519 62.657 63.200 -0.041 0.000 0.773 172 S HN 0.515 nan 8.310 nan 0.000 0.504 173 K N 0.654 121.065 120.400 0.019 0.000 2.217 173 K HA 0.115 4.435 4.320 0.000 0.000 0.202 173 K C 2.427 179.040 176.600 0.021 0.000 1.051 173 K CA 0.805 57.097 56.287 0.008 0.000 0.952 173 K CB -0.027 32.476 32.500 0.005 0.000 0.736 173 K HN 0.398 nan 8.250 nan 0.000 0.453 174 R N -0.208 120.343 120.500 0.085 0.000 2.167 174 R HA 0.102 4.442 4.340 0.000 0.000 0.201 174 R C 0.809 177.261 176.300 0.252 0.000 1.024 174 R CA -0.055 56.130 56.100 0.142 0.000 1.053 174 R CB 0.342 30.734 30.300 0.154 0.000 0.987 174 R HN -0.088 nan 8.270 nan 0.000 0.493 175 R N 2.489 123.125 120.500 0.226 0.000 2.248 175 R HA 0.177 4.517 4.340 0.000 0.000 0.328 175 R C -2.391 173.744 176.300 -0.274 0.000 1.067 175 R CA -1.811 54.211 56.100 -0.130 0.000 0.924 175 R CB 0.697 30.685 30.300 -0.521 0.000 1.013 175 R HN -0.107 nan 8.270 nan 0.000 0.454 176 P HA -0.081 nan 4.420 nan 0.000 0.271 176 P C 0.827 177.764 177.300 -0.606 0.000 1.233 176 P CA -0.308 62.437 63.100 -0.591 0.000 0.789 176 P CB 0.610 31.628 31.700 -1.138 0.000 0.951 177 V N -0.952 118.665 119.914 -0.495 0.000 2.626 177 V HA -0.226 3.894 4.120 0.000 0.000 0.252 177 V C 1.478 177.436 176.094 -0.226 0.000 1.067 177 V CA 1.545 63.679 62.300 -0.276 0.000 1.081 177 V CB -2.098 29.651 31.823 -0.124 0.000 0.686 177 V HN 0.566 nan 8.190 nan 0.000 0.468 178 Y N -0.332 119.918 120.300 -0.083 0.000 2.490 178 Y HA 0.572 5.122 4.550 0.000 0.000 0.281 178 Y C 0.882 176.716 175.900 -0.110 0.000 1.174 178 Y CA -1.201 56.854 58.100 -0.076 0.000 1.295 178 Y CB -0.476 37.957 38.460 -0.045 0.000 1.062 178 Y HN 0.151 nan 8.280 nan 0.000 0.522 179 I N 3.429 123.851 120.570 -0.247 0.000 2.371 179 I HA 0.256 4.426 4.170 0.000 0.000 0.282 179 I C -2.016 173.899 176.117 -0.336 0.000 1.031 179 I CA -2.906 58.232 61.300 -0.269 0.000 1.180 179 I CB 1.334 39.077 38.000 -0.430 0.000 1.336 179 I HN -0.045 nan 8.210 nan 0.000 0.467 180 P HA -0.079 nan 4.420 nan 0.000 0.219 180 P C -0.226 176.912 177.300 -0.271 0.000 1.150 180 P CA 1.256 64.230 63.100 -0.211 0.000 0.814 180 P CB 0.334 31.955 31.700 -0.132 0.000 0.787 181 K N -3.104 117.104 120.400 -0.320 0.000 2.597 181 K HA 0.280 4.600 4.320 0.000 0.000 0.282 181 K C -1.660 174.757 176.600 -0.304 0.000 0.975 181 K CA -0.972 55.117 56.287 -0.330 0.000 0.867 181 K CB 0.250 32.661 32.500 -0.149 0.000 1.465 181 K HN -0.200 nan 8.250 nan 0.000 0.417 182 W N 2.027 123.298 121.300 -0.049 0.000 2.261 182 W HA 0.232 4.892 4.660 0.000 0.000 0.323 182 W C 0.427 176.917 176.519 -0.047 0.000 1.243 182 W CA -0.533 56.787 57.345 -0.042 0.000 1.210 182 W CB 0.735 30.198 29.460 0.006 0.000 1.149 182 W HN 0.321 nan 8.180 nan 0.000 0.562 183 E N 0.610 120.921 120.200 0.185 0.000 2.374 183 E HA 0.019 4.370 4.350 0.000 0.000 0.260 183 E C 0.951 177.663 176.600 0.188 0.000 1.101 183 E CA 0.198 56.667 56.400 0.115 0.000 0.907 183 E CB 1.397 31.114 29.700 0.029 0.000 1.014 183 E HN 0.493 nan 8.360 nan 0.000 0.427 184 S N 0.524 116.310 115.700 0.144 0.000 2.511 184 S HA 0.028 4.498 4.470 0.000 0.000 0.214 184 S C 0.456 175.120 174.600 0.106 0.000 0.997 184 S CA -0.164 58.107 58.200 0.118 0.000 0.908 184 S CB -0.064 63.183 63.200 0.078 0.000 0.803 184 S HN 0.548 nan 8.310 nan 0.000 0.504 185 N N -0.456 118.315 118.700 0.120 0.000 3.179 185 N HA 0.481 5.221 4.740 0.000 0.000 0.250 185 N C -2.045 173.485 175.510 0.034 0.000 1.507 185 N CA -0.833 52.252 53.050 0.058 0.000 0.883 185 N CB 1.396 39.882 38.487 -0.002 0.000 1.435 185 N HN 0.039 nan 8.380 nan 0.000 0.532 186 V N -0.634 119.161 119.914 -0.197 0.000 2.656 186 V HA 0.784 4.904 4.120 0.000 0.000 0.307 186 V C -1.127 174.507 176.094 -0.767 0.000 1.051 186 V CA -0.118 61.882 62.300 -0.500 0.000 0.893 186 V CB 1.804 33.202 31.823 -0.709 0.000 0.999 186 V HN 0.889 nan 8.190 nan 0.000 0.426 187 T N 6.694 120.827 114.554 -0.701 0.000 2.841 187 T HA 0.554 4.904 4.350 0.000 0.000 0.285 187 T C -1.324 173.088 174.700 -0.479 0.000 0.991 187 T CA -0.242 61.533 62.100 -0.541 0.000 0.966 187 T CB 0.763 69.501 68.868 -0.217 0.000 0.962 187 T HN 0.644 nan 8.240 nan 0.000 0.438 188 W N 2.742 123.999 121.300 -0.071 0.000 2.666 188 W HA 0.578 5.238 4.660 0.000 0.000 0.334 188 W C -0.041 176.470 176.519 -0.014 0.000 1.051 188 W CA -0.785 56.536 57.345 -0.039 0.000 1.224 188 W CB 1.447 30.876 29.460 -0.051 0.000 1.405 188 W HN 0.418 nan 8.180 nan 0.000 0.513 189 Q N 2.601 122.538 119.800 0.229 0.000 2.347 189 Q HA 0.403 4.743 4.340 0.000 0.000 0.271 189 Q C -1.351 174.725 176.000 0.126 0.000 1.064 189 Q CA -0.172 55.716 55.803 0.141 0.000 0.800 189 Q CB 2.858 31.653 28.738 0.096 0.000 1.304 189 Q HN 0.694 nan 8.270 nan 0.000 0.438 190 Q N 1.682 121.542 119.800 0.100 0.000 2.377 190 Q HA 0.223 4.563 4.340 0.000 0.000 0.279 190 Q C -1.692 174.346 176.000 0.064 0.000 1.049 190 Q CA -0.811 55.042 55.803 0.083 0.000 0.825 190 Q CB 2.053 30.842 28.738 0.086 0.000 1.401 190 Q HN 0.642 nan 8.270 nan 0.000 0.404 191 D N 2.268 122.701 120.400 0.056 0.000 2.339 191 D HA 0.165 4.805 4.640 0.000 0.000 0.256 191 D C 0.214 176.543 176.300 0.048 0.000 1.214 191 D CA -0.098 53.928 54.000 0.044 0.000 0.877 191 D CB 0.482 41.304 40.800 0.037 0.000 1.111 191 D HN 0.567 nan 8.370 nan 0.000 0.478 192 I N 0.642 121.236 120.570 0.041 0.000 3.762 192 I HA 0.190 4.360 4.170 0.000 0.000 0.333 192 I C 0.908 177.047 176.117 0.036 0.000 1.566 192 I CA -0.600 60.724 61.300 0.039 0.000 1.129 192 I CB 0.280 38.294 38.000 0.024 0.000 1.218 192 I HN 0.074 nan 8.210 nan 0.000 0.456 193 T N 1.068 115.642 114.554 0.033 0.000 2.699 193 T HA -0.172 4.178 4.350 0.000 0.000 0.268 193 T C 1.338 176.064 174.700 0.044 0.000 1.036 193 T CA 2.237 64.354 62.100 0.028 0.000 1.147 193 T CB -0.303 68.561 68.868 -0.006 0.000 0.862 193 T HN 0.474 nan 8.240 nan 0.000 0.446 194 D N 1.164 121.589 120.400 0.041 0.000 2.221 194 D HA -0.040 4.600 4.640 0.000 0.000 0.204 194 D C 1.608 177.911 176.300 0.004 0.000 0.982 194 D CA 0.734 54.759 54.000 0.042 0.000 0.857 194 D CB -0.263 40.584 40.800 0.080 0.000 0.934 194 D HN 0.375 nan 8.370 nan 0.000 0.475 195 L N 0.056 121.267 121.223 -0.019 0.000 2.627 195 L HA 0.023 4.363 4.340 0.000 0.000 0.232 195 L C 1.782 178.610 176.870 -0.069 0.000 1.150 195 L CA -0.222 54.550 54.840 -0.114 0.000 0.917 195 L CB -0.318 41.646 42.059 -0.159 0.000 1.104 195 L HN -0.022 nan 8.230 nan 0.000 0.445 196 Y N 2.505 122.743 120.300 -0.102 0.000 2.193 196 Y HA -0.188 4.362 4.550 0.000 0.000 0.285 196 Y C -0.543 175.305 175.900 -0.086 0.000 1.166 196 Y CA 1.691 59.742 58.100 -0.082 0.000 1.181 196 Y CB -1.051 37.371 38.460 -0.064 0.000 0.976 196 Y HN 0.184 nan 8.280 nan 0.000 0.520 197 P HA -0.175 nan 4.420 nan 0.000 0.219 197 P C 1.354 178.507 177.300 -0.245 0.000 1.146 197 P CA 1.718 64.724 63.100 -0.156 0.000 0.808 197 P CB -0.123 31.505 31.700 -0.120 0.000 0.779 198 L N -2.078 118.994 121.223 -0.252 0.000 2.418 198 L HA 0.036 4.376 4.340 0.000 0.000 0.218 198 L C 1.964 178.693 176.870 -0.236 0.000 1.125 198 L CA 0.575 55.278 54.840 -0.230 0.000 0.835 198 L CB -0.484 41.439 42.059 -0.226 0.000 0.953 198 L HN -0.027 nan 8.230 nan 0.000 0.454 199 L N -0.797 120.240 121.223 -0.310 0.000 2.529 199 L HA 0.086 4.426 4.340 0.000 0.000 0.223 199 L C 1.103 177.741 176.870 -0.387 0.000 1.113 199 L CA -0.031 54.620 54.840 -0.314 0.000 0.861 199 L CB -0.085 41.802 42.059 -0.287 0.000 1.012 199 L HN 0.197 nan 8.230 nan 0.000 0.461 200 E N 0.749 120.648 120.200 -0.501 0.000 2.414 200 E HA 0.242 4.593 4.350 0.000 0.000 0.263 200 E C 1.078 177.542 176.600 -0.226 0.000 1.000 200 E CA 0.753 56.892 56.400 -0.433 0.000 0.914 200 E CB 0.517 29.997 29.700 -0.365 0.000 0.948 200 E HN 0.252 nan 8.360 nan 0.000 0.444 201 G N 4.469 113.173 108.800 -0.160 0.000 2.565 201 G HA2 -0.351 3.609 3.960 0.000 0.000 0.295 201 G HA3 -0.351 3.609 3.960 0.000 0.000 0.295 201 G C -0.473 174.339 174.900 -0.147 0.000 1.165 201 G CA 0.387 45.415 45.100 -0.121 0.000 0.977 201 G HN 0.666 nan 8.290 nan 0.000 0.546 202 E N 1.669 121.780 120.200 -0.148 0.000 2.081 202 E HA 0.576 4.926 4.350 0.000 0.000 0.276 202 E C 0.205 176.660 176.600 -0.241 0.000 0.950 202 E CA 0.171 56.448 56.400 -0.205 0.000 0.776 202 E CB 1.332 30.923 29.700 -0.181 0.000 1.094 202 E HN 0.876 nan 8.360 nan 0.000 0.402 203 A N 3.448 126.089 122.820 -0.298 0.000 2.413 203 A HA 0.593 4.913 4.320 0.000 0.000 0.307 203 A C -1.567 175.800 177.584 -0.361 0.000 1.087 203 A CA -0.622 51.265 52.037 -0.251 0.000 0.750 203 A CB 0.781 19.667 19.000 -0.191 0.000 1.296 203 A HN 0.548 nan 8.150 nan 0.000 0.423 204 Y N 0.964 121.203 120.300 -0.103 0.000 2.342 204 Y HA 0.478 5.029 4.550 0.000 0.000 0.338 204 Y C 0.192 175.999 175.900 -0.154 0.000 0.965 204 Y CA -0.287 57.751 58.100 -0.104 0.000 1.159 204 Y CB 1.668 40.079 38.460 -0.082 0.000 1.157 204 Y HN 0.399 nan 8.280 nan 0.000 0.486 205 V N 2.964 122.822 119.914 -0.093 0.000 2.732 205 V HA 0.925 5.045 4.120 0.000 0.000 0.310 205 V C 0.336 176.247 176.094 -0.306 0.000 1.053 205 V CA -0.467 61.685 62.300 -0.246 0.000 0.957 205 V CB 1.663 33.337 31.823 -0.250 0.000 1.018 205 V HN 0.910 nan 8.190 nan 0.000 0.452 206 G N 2.645 111.023 108.800 -0.703 0.000 2.687 206 G HA2 0.766 4.726 3.960 0.000 0.000 0.291 206 G HA3 0.766 4.726 3.960 0.000 0.000 0.291 206 G C -1.818 172.795 174.900 -0.479 0.000 1.420 206 G CA -0.552 44.167 45.100 -0.635 0.000 0.796 206 G HN 0.544 nan 8.290 nan 0.000 0.485 207 I N 0.298 120.834 120.570 -0.056 0.000 2.569 207 I HA 0.331 4.501 4.170 0.000 0.000 0.290 207 I C -1.710 174.623 176.117 0.359 0.000 1.088 207 I CA -0.815 60.606 61.300 0.200 0.000 1.047 207 I CB 2.585 40.664 38.000 0.131 0.000 1.237 207 I HN 0.555 nan 8.210 nan 0.000 0.421 208 Y N 7.689 128.156 120.300 0.277 0.000 2.364 208 Y HA 0.731 5.281 4.550 0.000 0.000 0.340 208 Y C -1.305 174.545 175.900 -0.083 0.000 0.975 208 Y CA -1.155 57.018 58.100 0.122 0.000 1.089 208 Y CB 1.236 39.806 38.460 0.183 0.000 1.192 208 Y HN 0.334 nan 8.280 nan 0.000 0.454 209 I N 5.223 125.471 120.570 -0.537 0.000 2.533 209 I HA 0.189 4.359 4.170 0.000 0.000 0.290 209 I C -0.833 174.757 176.117 -0.878 0.000 1.056 209 I CA -0.944 59.930 61.300 -0.710 0.000 1.057 209 I CB 1.973 39.761 38.000 -0.353 0.000 1.240 209 I HN 0.525 nan 8.210 nan 0.000 0.423 210 D N 4.305 124.148 120.400 -0.929 0.000 2.671 210 D HA 0.023 4.663 4.640 0.000 0.000 0.228 210 D C -0.045 176.015 176.300 -0.400 0.000 1.102 210 D CA 0.396 53.999 54.000 -0.661 0.000 1.044 210 D CB 0.120 40.657 40.800 -0.438 0.000 1.113 210 D HN 0.422 nan 8.370 nan 0.000 0.480 211 T N 0.784 115.112 114.554 -0.376 0.000 2.824 211 T HA 0.373 4.723 4.350 0.000 0.000 0.280 211 T C 0.103 174.600 174.700 -0.338 0.000 0.995 211 T CA -0.612 61.424 62.100 -0.106 0.000 1.009 211 T CB 0.543 69.533 68.868 0.202 0.000 0.955 211 T HN 0.355 nan 8.240 nan 0.000 0.452 212 W N 3.032 124.395 121.300 0.105 0.000 2.818 212 W HA 0.243 4.903 4.660 0.000 0.000 0.403 212 W C 0.859 177.510 176.519 0.221 0.000 0.991 212 W CA -0.743 56.608 57.345 0.010 0.000 1.925 212 W CB 0.487 29.861 29.460 -0.142 0.000 1.166 212 W HN 0.722 nan 8.180 nan 0.000 0.605 213 T N -3.645 111.147 114.554 0.396 0.000 2.945 213 T HA 0.299 4.649 4.350 0.000 0.000 0.286 213 T C 0.985 175.846 174.700 0.268 0.000 1.025 213 T CA -0.346 61.943 62.100 0.315 0.000 1.039 213 T CB 2.069 71.055 68.868 0.198 0.000 1.068 213 T HN -0.164 nan 8.240 nan 0.000 0.497 214 S N 0.198 116.011 115.700 0.188 0.000 2.406 214 S HA -0.077 4.393 4.470 0.000 0.000 0.228 214 S C 1.615 176.246 174.600 0.053 0.000 1.020 214 S CA 1.251 59.511 58.200 0.099 0.000 0.965 214 S CB -0.582 62.649 63.200 0.053 0.000 0.798 214 S HN 0.783 nan 8.310 nan 0.000 0.488 215 E N 0.869 121.082 120.200 0.022 0.000 2.015 215 E HA 0.233 4.583 4.350 0.000 0.000 0.191 215 E C 1.597 178.160 176.600 -0.062 0.000 0.991 215 E CA 0.872 57.241 56.400 -0.051 0.000 0.802 215 E CB -0.865 28.753 29.700 -0.137 0.000 0.759 215 E HN 0.580 nan 8.360 nan 0.000 0.447 216 G N -0.771 107.972 108.800 -0.095 0.000 2.547 216 G HA2 -0.297 3.663 3.960 0.000 0.000 0.271 216 G HA3 -0.297 3.663 3.960 0.000 0.000 0.271 216 G C -0.615 174.067 174.900 -0.363 0.000 1.209 216 G CA 0.313 45.340 45.100 -0.123 0.000 0.959 216 G HN 0.195 nan 8.290 nan 0.000 0.563 217 Y N -1.179 119.160 120.300 0.065 0.000 2.576 217 Y HA 0.728 5.278 4.550 0.000 0.000 0.346 217 Y C 0.477 176.407 175.900 0.050 0.000 1.018 217 Y CA -0.942 57.195 58.100 0.061 0.000 1.050 217 Y CB 1.857 40.361 38.460 0.073 0.000 1.280 217 Y HN 0.541 nan 8.280 nan 0.000 0.474 218 L N 3.187 124.530 121.223 0.201 0.000 2.313 218 L HA 0.786 5.126 4.340 0.000 0.000 0.283 218 L C -0.834 176.092 176.870 0.094 0.000 1.013 218 L CA -1.048 53.864 54.840 0.120 0.000 0.816 218 L CB 1.439 43.550 42.059 0.087 0.000 1.236 218 L HN 0.476 nan 8.230 nan 0.000 0.419 219 V N -0.243 119.707 119.914 0.060 0.000 2.876 219 V HA 0.678 4.798 4.120 0.000 0.000 0.312 219 V C -0.862 175.269 176.094 0.062 0.000 1.085 219 V CA -0.650 61.669 62.300 0.032 0.000 0.945 219 V CB 2.061 33.889 31.823 0.009 0.000 1.017 219 V HN 0.663 nan 8.190 nan 0.000 0.428 220 N N 1.795 120.528 118.700 0.056 0.000 2.319 220 N HA 0.906 5.646 4.740 0.000 0.000 0.305 220 N C -0.707 174.868 175.510 0.108 0.000 1.103 220 N CA -0.041 53.065 53.050 0.093 0.000 0.815 220 N CB 2.084 40.601 38.487 0.050 0.000 1.288 220 N HN 1.323 nan 8.380 nan 0.000 0.493 221 A N 1.151 124.048 122.820 0.129 0.000 2.429 221 A HA 0.504 4.824 4.320 0.000 0.000 0.289 221 A C -1.681 175.880 177.584 -0.038 0.000 1.043 221 A CA -0.764 51.319 52.037 0.078 0.000 0.722 221 A CB 0.889 19.997 19.000 0.179 0.000 1.243 221 A HN 0.477 nan 8.150 nan 0.000 0.415 222 D N 1.477 121.851 120.400 -0.044 0.000 2.350 222 D HA 0.597 5.237 4.640 0.000 0.000 0.245 222 D C -0.664 175.574 176.300 -0.103 0.000 1.036 222 D CA 0.035 53.963 54.000 -0.119 0.000 0.848 222 D CB 1.947 42.717 40.800 -0.051 0.000 1.307 222 D HN 0.441 nan 8.370 nan 0.000 0.469 223 I N 1.751 122.225 120.570 -0.159 0.000 2.382 223 I HA 0.195 4.365 4.170 0.000 0.000 0.286 223 I C -0.600 175.471 176.117 -0.076 0.000 1.002 223 I CA -0.649 60.594 61.300 -0.095 0.000 1.135 223 I CB 1.478 39.416 38.000 -0.104 0.000 1.288 223 I HN 0.017 nan 8.210 nan 0.000 0.448 224 D N 6.634 127.032 120.400 -0.004 0.000 2.256 224 D HA 0.345 4.985 4.640 0.000 0.000 0.240 224 D C -0.617 175.703 176.300 0.033 0.000 1.062 224 D CA -0.232 53.797 54.000 0.048 0.000 0.832 224 D CB 3.116 43.975 40.800 0.098 0.000 1.135 224 D HN 0.062 nan 8.370 nan 0.000 0.484 225 V N 2.969 122.909 119.914 0.043 0.000 2.370 225 V HA 0.220 4.340 4.120 0.000 0.000 0.283 225 V C 0.285 176.364 176.094 -0.026 0.000 1.023 225 V CA -0.686 61.615 62.300 0.001 0.000 0.857 225 V CB 1.840 33.689 31.823 0.043 0.000 0.985 225 V HN 0.316 nan 8.190 nan 0.000 0.443 226 K N 4.402 124.753 120.400 -0.080 0.000 2.293 226 K HA 0.386 4.706 4.320 0.000 0.000 0.267 226 K C -0.198 176.310 176.600 -0.153 0.000 1.010 226 K CA -0.421 55.822 56.287 -0.074 0.000 0.875 226 K CB 1.059 33.529 32.500 -0.050 0.000 1.106 226 K HN 0.805 nan 8.250 nan 0.000 0.450 227 E N 2.698 122.824 120.200 -0.123 0.000 2.283 227 E HA 0.045 4.395 4.350 0.000 0.000 0.278 227 E C -0.879 175.673 176.600 -0.079 0.000 1.027 227 E CA -0.303 56.007 56.400 -0.150 0.000 0.843 227 E CB 1.339 31.032 29.700 -0.011 0.000 1.062 227 E HN 0.557 nan 8.360 nan 0.000 0.401 228 S N 3.291 118.937 115.700 -0.090 0.000 2.549 228 S HA 0.061 4.531 4.470 0.000 0.000 0.283 228 S C 0.937 175.523 174.600 -0.023 0.000 1.320 228 S CA -0.418 57.750 58.200 -0.053 0.000 1.058 228 S CB 0.530 63.695 63.200 -0.058 0.000 0.882 228 S HN 0.496 nan 8.310 nan 0.000 0.498 229 R N 3.078 123.569 120.500 -0.014 0.000 2.323 229 R HA 0.177 4.517 4.340 0.000 0.000 0.198 229 R C -0.197 176.102 176.300 -0.002 0.000 0.988 229 R CA 0.217 56.316 56.100 -0.003 0.000 1.041 229 R CB -0.736 29.563 30.300 -0.002 0.000 0.926 229 R HN 0.567 nan 8.270 nan 0.000 0.476 230 L N 0.474 121.693 121.223 -0.007 0.000 2.265 230 L HA 0.254 4.594 4.340 0.000 0.000 0.288 230 L C 1.346 178.215 176.870 -0.001 0.000 1.058 230 L CA -0.396 54.441 54.840 -0.005 0.000 0.809 230 L CB 1.627 43.681 42.059 -0.009 0.000 1.179 230 L HN -0.029 nan 8.230 nan 0.000 0.429 231 A N 2.000 124.822 122.820 0.003 0.000 2.121 231 A HA -0.089 4.231 4.320 0.000 0.000 0.218 231 A C 1.422 179.009 177.584 0.005 0.000 1.154 231 A CA 0.885 52.925 52.037 0.007 0.000 0.679 231 A CB -0.402 18.602 19.000 0.007 0.000 0.795 231 A HN 0.808 nan 8.150 nan 0.000 0.458 232 C N 0.057 119.358 119.300 0.002 0.000 2.863 232 C HA 0.254 4.714 4.460 0.000 0.000 0.284 232 C C 0.229 175.217 174.990 -0.002 0.000 1.426 232 C CA -0.665 58.353 59.018 0.001 0.000 1.782 232 C CB -1.165 26.576 27.740 0.002 0.000 2.554 232 C HN 0.545 nan 8.230 nan 0.000 0.566 233 D N 1.493 121.889 120.400 -0.007 0.000 2.485 233 D HA 0.217 4.857 4.640 0.000 0.000 0.221 233 D C -0.115 176.174 176.300 -0.019 0.000 1.112 233 D CA 0.302 54.293 54.000 -0.015 0.000 0.911 233 D CB 0.731 41.517 40.800 -0.023 0.000 1.019 233 D HN 0.103 nan 8.370 nan 0.000 0.516 234 V N 4.451 124.358 119.914 -0.013 0.000 2.686 234 V HA 0.216 4.336 4.120 0.000 0.000 0.295 234 V C 0.075 176.154 176.094 -0.025 0.000 1.055 234 V CA -0.759 61.535 62.300 -0.010 0.000 1.050 234 V CB 1.187 33.011 31.823 0.002 0.000 0.984 234 V HN 0.499 nan 8.190 nan 0.000 0.482 235 L N 10.451 131.655 121.223 -0.032 0.000 2.500 235 L HA 0.399 4.739 4.340 0.000 0.000 0.272 235 L C -1.930 174.926 176.870 -0.023 0.000 1.149 235 L CA -0.728 54.074 54.840 -0.062 0.000 0.897 235 L CB 0.296 42.312 42.059 -0.071 0.000 1.178 235 L HN 0.561 nan 8.230 nan 0.000 0.473 236 P HA 0.048 nan 4.420 nan 0.000 0.271 236 P C -0.995 176.330 177.300 0.041 0.000 1.216 236 P CA -0.335 62.774 63.100 0.015 0.000 0.776 236 P CB 0.455 32.165 31.700 0.016 0.000 0.881 237 K N 2.832 123.271 120.400 0.065 0.000 2.351 237 K HA 0.139 4.459 4.320 0.000 0.000 0.287 237 K C 0.538 177.205 176.600 0.112 0.000 1.068 237 K CA -0.066 56.275 56.287 0.091 0.000 0.998 237 K CB -0.538 32.019 32.500 0.095 0.000 0.968 237 K HN 0.504 nan 8.250 nan 0.000 0.464 238 R N 1.073 121.635 120.500 0.104 0.000 2.778 238 R HA 0.491 4.831 4.340 0.000 0.000 0.277 238 R C -0.881 175.449 176.300 0.049 0.000 0.977 238 R CA -0.740 55.412 56.100 0.086 0.000 0.950 238 R CB 1.204 31.543 30.300 0.066 0.000 1.165 238 R HN 0.804 nan 8.270 nan 0.000 0.474 239 H N 0.968 119.916 119.070 -0.204 0.000 2.821 239 H HA 0.580 5.136 4.556 0.000 0.000 0.373 239 H C -1.657 173.360 175.328 -0.519 0.000 1.165 239 H CA -0.632 55.162 56.048 -0.424 0.000 1.154 239 H CB 1.767 31.083 29.762 -0.743 0.000 1.765 239 H HN 0.227 nan 8.280 nan 0.000 0.549 240 V N 3.770 122.984 119.914 -1.165 0.000 2.483 240 V HA 0.231 4.351 4.120 0.000 0.000 0.297 240 V C -0.648 174.852 176.094 -0.989 0.000 1.027 240 V CA -0.780 61.014 62.300 -0.845 0.000 0.855 240 V CB 1.404 32.893 31.823 -0.557 0.000 0.995 240 V HN 0.792 nan 8.190 nan 0.000 0.424 241 E N 7.204 127.041 120.200 -0.604 0.000 2.063 241 E HA 0.479 4.829 4.350 0.000 0.000 0.265 241 E C -2.797 173.700 176.600 -0.173 0.000 0.919 241 E CA -2.216 54.005 56.400 -0.299 0.000 0.756 241 E CB 1.670 31.287 29.700 -0.138 0.000 1.120 241 E HN 0.362 nan 8.360 nan 0.000 0.414 242 P HA 0.140 nan 4.420 nan 0.000 0.276 242 P C -0.727 176.528 177.300 -0.075 0.000 1.243 242 P CA 0.038 63.078 63.100 -0.098 0.000 0.768 242 P CB 0.692 32.303 31.700 -0.148 0.000 0.856 246 T N -1.171 113.443 114.554 0.102 0.000 3.100 246 T HA 0.114 4.464 4.350 0.000 0.000 0.253 246 T C 0.868 175.559 174.700 -0.015 0.000 1.118 246 T CA 0.261 62.413 62.100 0.087 0.000 1.058 246 T CB -0.053 68.952 68.868 0.228 0.000 0.953 246 T HN 0.112 nan 8.240 nan 0.000 0.515 247 V N 3.647 123.462 119.914 -0.164 0.000 2.584 247 V HA 0.017 4.137 4.120 0.000 0.000 0.303 247 V C 0.396 176.117 176.094 -0.622 0.000 1.035 247 V CA -0.369 61.624 62.300 -0.511 0.000 1.172 247 V CB -0.973 30.342 31.823 -0.847 0.000 0.896 247 V HN 0.685 nan 8.190 nan 0.000 0.486 248 Y N 5.033 125.050 120.300 -0.471 0.000 2.636 248 Y HA 0.557 5.107 4.550 0.000 0.000 0.334 248 Y C -0.066 175.510 175.900 -0.539 0.000 1.286 248 Y CA -1.408 56.442 58.100 -0.416 0.000 1.688 248 Y CB -1.135 37.088 38.460 -0.396 0.000 1.662 248 Y HN 0.474 nan 8.280 nan 0.000 0.465 252 Q N 0.403 120.201 119.800 -0.003 0.000 2.399 252 Q HA 0.735 5.075 4.340 0.000 0.000 0.276 252 Q C -0.115 175.787 176.000 -0.164 0.000 1.098 252 Q CA -0.777 54.978 55.803 -0.079 0.000 0.827 252 Q CB 2.297 30.979 28.738 -0.093 0.000 1.386 252 Q HN 0.355 nan 8.270 nan 0.000 0.443 253 S N -0.558 115.019 115.700 -0.204 0.000 2.704 253 S HA 0.500 4.970 4.470 0.000 0.000 0.305 253 S C -0.785 173.573 174.600 -0.404 0.000 1.107 253 S CA -0.757 57.248 58.200 -0.325 0.000 0.993 253 S CB 0.393 63.490 63.200 -0.172 0.000 1.110 253 S HN 0.423 nan 8.310 nan 0.000 0.534 254 Y N 2.315 122.377 120.300 -0.397 0.000 2.632 254 Y HA 0.227 4.777 4.550 0.000 0.000 0.329 254 Y C -1.823 173.983 175.900 -0.157 0.000 1.174 254 Y CA -1.277 56.532 58.100 -0.486 0.000 1.469 254 Y CB 0.026 38.187 38.460 -0.499 0.000 1.242 254 Y HN 0.439 nan 8.280 nan 0.000 0.540 255 P HA 0.059 nan 4.420 nan 0.000 0.247 255 P C -0.440 177.070 177.300 0.349 0.000 1.756 255 P CA -0.219 63.006 63.100 0.209 0.000 1.117 255 P CB 0.260 32.129 31.700 0.282 0.000 1.869 256 D N 1.265 121.809 120.400 0.241 0.000 2.368 256 D HA -0.020 4.620 4.640 0.000 0.000 0.218 256 D C 1.372 177.761 176.300 0.148 0.000 1.112 256 D CA -0.507 53.660 54.000 0.277 0.000 0.834 256 D CB -0.393 40.534 40.800 0.211 0.000 0.953 256 D HN 0.243 nan 8.370 nan 0.000 0.505 257 I N -0.217 120.340 120.570 -0.021 0.000 2.315 257 I HA -0.290 3.880 4.170 0.000 0.000 0.251 257 I C 1.252 177.269 176.117 -0.166 0.000 1.125 257 I CA 1.144 62.346 61.300 -0.163 0.000 1.392 257 I CB -0.131 37.678 38.000 -0.319 0.000 1.065 257 I HN -0.204 nan 8.210 nan 0.000 0.424 258 F N 1.271 121.273 119.950 0.087 0.000 2.307 258 F HA -0.162 4.365 4.527 0.000 0.000 0.301 258 F C 2.527 178.339 175.800 0.020 0.000 1.076 258 F CA 1.011 59.029 58.000 0.030 0.000 1.383 258 F CB -1.061 37.927 39.000 -0.019 0.000 1.055 258 F HN 0.125 nan 8.300 nan 0.000 0.526 259 A N -0.025 122.919 122.820 0.207 0.000 2.015 259 A HA -0.110 4.210 4.320 0.000 0.000 0.219 259 A C 2.240 179.872 177.584 0.082 0.000 1.163 259 A CA 1.373 53.496 52.037 0.143 0.000 0.646 259 A CB -0.360 18.729 19.000 0.148 0.000 0.806 259 A HN 0.382 nan 8.150 nan 0.000 0.448 260 R N -1.596 118.937 120.500 0.055 0.000 2.316 260 R HA 0.186 4.526 4.340 0.000 0.000 0.201 260 R C 0.192 176.500 176.300 0.014 0.000 0.888 260 R CA 0.470 56.586 56.100 0.026 0.000 1.041 260 R CB 0.528 30.835 30.300 0.012 0.000 1.115 260 R HN 0.673 nan 8.270 nan 0.000 0.559 261 R N -0.040 120.466 120.500 0.011 0.000 2.709 261 R HA 0.266 4.606 4.340 0.000 0.000 0.270 261 R C -1.974 174.338 176.300 0.020 0.000 1.038 261 R CA -0.936 55.166 56.100 0.004 0.000 0.872 261 R CB 0.736 31.026 30.300 -0.018 0.000 1.259 261 R HN -0.283 nan 8.270 nan 0.000 0.473 262 D N 0.791 121.212 120.400 0.034 0.000 2.329 262 D HA 0.365 5.005 4.640 0.000 0.000 0.246 262 D C -0.398 175.922 176.300 0.033 0.000 1.111 262 D CA -0.331 53.714 54.000 0.075 0.000 0.941 262 D CB 1.689 42.514 40.800 0.041 0.000 1.169 262 D HN 0.250 nan 8.370 nan 0.000 0.441 263 V N 1.420 121.384 119.914 0.083 0.000 2.417 263 V HA 0.425 4.545 4.120 0.000 0.000 0.291 263 V C -0.034 176.107 176.094 0.079 0.000 1.024 263 V CA -0.337 61.992 62.300 0.048 0.000 0.861 263 V CB 1.484 33.321 31.823 0.024 0.000 0.985 263 V HN 0.473 nan 8.190 nan 0.000 0.436 264 S N 2.645 118.393 115.700 0.079 0.000 2.599 264 S HA 0.808 5.279 4.470 0.000 0.000 0.294 264 S C -0.379 174.327 174.600 0.175 0.000 1.094 264 S CA -0.618 57.647 58.200 0.110 0.000 0.931 264 S CB 2.218 65.465 63.200 0.078 0.000 1.093 264 S HN 0.810 nan 8.310 nan 0.000 0.488 265 T N 1.020 115.735 114.554 0.269 0.000 2.923 265 T HA 0.433 4.783 4.350 0.000 0.000 0.311 265 T C -2.037 172.869 174.700 0.343 0.000 1.183 265 T CA -0.709 61.561 62.100 0.284 0.000 1.020 265 T CB 1.096 70.150 68.868 0.310 0.000 1.165 265 T HN 0.461 nan 8.240 nan 0.000 0.482 266 D N 2.621 123.177 120.400 0.259 0.000 2.225 266 D HA 0.628 5.268 4.640 0.000 0.000 0.249 266 D C -0.311 176.185 176.300 0.327 0.000 1.052 266 D CA 0.176 54.307 54.000 0.219 0.000 0.909 266 D CB 0.964 41.824 40.800 0.099 0.000 1.186 266 D HN 0.508 nan 8.370 nan 0.000 0.431 267 F N -2.043 118.011 119.950 0.173 0.000 2.645 267 F HA 0.596 5.123 4.527 0.000 0.000 0.310 267 F C -0.853 175.064 175.800 0.195 0.000 1.102 267 F CA -0.929 57.179 58.000 0.181 0.000 0.952 267 F CB 1.221 40.339 39.000 0.197 0.000 1.326 267 F HN -0.030 nan 8.300 nan 0.000 0.456 268 T N 2.199 116.935 114.554 0.304 0.000 2.823 268 T HA 0.640 4.990 4.350 0.000 0.000 0.279 268 T C -0.965 173.905 174.700 0.283 0.000 0.998 268 T CA -0.611 61.592 62.100 0.171 0.000 0.994 268 T CB 1.718 70.662 68.868 0.128 0.000 0.960 268 T HN 0.576 nan 8.240 nan 0.000 0.448 269 V N 6.502 126.496 119.914 0.133 0.000 2.417 269 V HA 0.459 4.579 4.120 0.000 0.000 0.291 269 V C -2.048 173.983 176.094 -0.105 0.000 1.024 269 V CA -1.950 60.308 62.300 -0.072 0.000 0.861 269 V CB 1.494 33.228 31.823 -0.148 0.000 0.985 269 V HN 0.716 nan 8.190 nan 0.000 0.436 270 P HA 0.271 nan 4.420 nan 0.000 0.282 270 P C -0.748 176.472 177.300 -0.134 0.000 1.259 270 P CA -0.909 62.136 63.100 -0.092 0.000 0.826 270 P CB 1.081 32.766 31.700 -0.025 0.000 1.064 271 K N 0.703 121.059 120.400 -0.073 0.000 2.524 271 K HA 0.165 4.485 4.320 0.000 0.000 0.279 271 K C 1.024 177.580 176.600 -0.073 0.000 0.993 271 K CA 1.149 57.397 56.287 -0.066 0.000 1.030 271 K CB -0.882 31.597 32.500 -0.035 0.000 0.891 271 K HN 0.800 nan 8.250 nan 0.000 0.488 272 G N 1.797 110.548 108.800 -0.081 0.000 2.176 272 G HA2 -0.295 3.665 3.960 0.000 0.000 0.253 272 G HA3 -0.295 3.665 3.960 0.000 0.000 0.253 272 G C 0.130 174.973 174.900 -0.095 0.000 0.979 272 G CA 0.087 45.149 45.100 -0.062 0.000 0.641 272 G HN 0.970 nan 8.290 nan 0.000 0.530 273 A N 0.150 122.834 122.820 -0.227 0.000 2.524 273 A HA 0.584 4.904 4.320 0.000 0.000 0.250 273 A C 0.575 178.028 177.584 -0.219 0.000 1.078 273 A CA 0.886 52.676 52.037 -0.412 0.000 0.761 273 A CB 0.255 18.649 19.000 -1.011 0.000 1.012 273 A HN 0.517 nan 8.150 nan 0.000 0.500 274 K N 1.765 122.131 120.400 -0.057 0.000 2.395 274 K HA 0.398 4.718 4.320 0.000 0.000 0.247 274 K C -0.421 176.235 176.600 0.093 0.000 0.973 274 K CA -1.179 55.116 56.287 0.013 0.000 0.828 274 K CB 1.225 33.748 32.500 0.038 0.000 1.272 274 K HN 0.641 nan 8.250 nan 0.000 0.439 275 N N 1.172 119.912 118.700 0.067 0.000 2.714 275 N HA -0.209 4.531 4.740 0.000 0.000 0.252 275 N C -0.730 174.865 175.510 0.141 0.000 1.014 275 N CA 0.758 53.861 53.050 0.088 0.000 0.735 275 N CB -1.344 37.197 38.487 0.089 0.000 0.924 275 N HN 0.540 nan 8.380 nan 0.000 0.540 276 I N 0.757 121.405 120.570 0.130 0.000 2.598 276 I HA -0.013 4.157 4.170 0.000 0.000 0.284 276 I C 0.932 177.128 176.117 0.131 0.000 1.140 276 I CA 0.590 62.007 61.300 0.195 0.000 1.420 276 I CB 0.350 38.416 38.000 0.111 0.000 1.387 276 I HN -0.061 nan 8.210 nan 0.000 0.553 277 R N 5.432 126.015 120.500 0.139 0.000 2.628 277 R HA 0.533 4.874 4.340 0.000 0.000 0.288 277 R C -1.285 175.026 176.300 0.018 0.000 0.980 277 R CA -1.025 55.113 56.100 0.065 0.000 0.891 277 R CB 2.423 32.755 30.300 0.053 0.000 1.188 277 R HN 0.396 nan 8.270 nan 0.000 0.450 278 L N 2.050 123.258 121.223 -0.025 0.000 2.312 278 L HA 0.432 4.772 4.340 0.000 0.000 0.281 278 L C -0.910 175.873 176.870 -0.145 0.000 1.070 278 L CA 0.166 54.947 54.840 -0.100 0.000 0.805 278 L CB 0.852 42.887 42.059 -0.040 0.000 1.174 278 L HN 0.440 nan 8.230 nan 0.000 0.434 279 K N 5.164 125.364 120.400 -0.334 0.000 2.376 279 K HA 0.341 4.661 4.320 0.000 0.000 0.257 279 K C -1.869 174.580 176.600 -0.251 0.000 0.939 279 K CA -0.672 55.392 56.287 -0.372 0.000 0.809 279 K CB 2.155 34.252 32.500 -0.672 0.000 1.121 279 K HN 0.568 nan 8.250 nan 0.000 0.425 280 Y N 3.299 123.501 120.300 -0.164 0.000 2.361 280 Y HA 0.446 4.997 4.550 0.000 0.000 0.337 280 Y C -1.182 174.743 175.900 0.042 0.000 0.965 280 Y CA -0.913 57.179 58.100 -0.013 0.000 1.091 280 Y CB 0.998 39.519 38.460 0.102 0.000 1.182 280 Y HN 0.478 nan 8.280 nan 0.000 0.450 281 I N 7.761 128.128 120.570 -0.338 0.000 2.411 281 I HA 0.482 4.652 4.170 0.000 0.000 0.284 281 I C -1.264 174.659 176.117 -0.323 0.000 1.012 281 I CA -0.940 60.233 61.300 -0.210 0.000 1.119 281 I CB 1.610 39.555 38.000 -0.092 0.000 1.261 281 I HN 0.412 nan 8.210 nan 0.000 0.448 282 V N 5.954 125.767 119.914 -0.168 0.000 2.789 282 V HA 0.768 4.888 4.120 0.000 0.000 0.311 282 V C -0.541 175.618 176.094 0.108 0.000 1.073 282 V CA -0.003 62.264 62.300 -0.055 0.000 0.921 282 V CB 2.589 34.400 31.823 -0.021 0.000 1.009 282 V HN 0.829 nan 8.190 nan 0.000 0.426 283 T N 2.458 117.084 114.554 0.120 0.000 2.912 283 T HA 0.791 5.141 4.350 0.000 0.000 0.299 283 T C -0.141 174.425 174.700 -0.224 0.000 1.052 283 T CA -0.185 61.930 62.100 0.025 0.000 0.996 283 T CB 1.575 70.324 68.868 -0.198 0.000 1.070 283 T HN 1.209 nan 8.240 nan 0.000 0.465 284 G N 1.278 109.685 108.800 -0.655 0.000 2.389 284 G HA2 0.653 4.613 3.960 0.000 0.000 0.328 284 G HA3 0.653 4.613 3.960 0.000 0.000 0.328 284 G C -0.991 173.128 174.900 -1.301 0.000 1.133 284 G CA -0.568 43.538 45.100 -1.657 0.000 0.891 284 G HN 0.847 nan 8.290 nan 0.000 0.485 285 H N -0.511 117.982 119.070 -0.962 0.000 2.980 285 H HA 0.632 5.188 4.556 0.000 0.000 0.367 285 H C 0.060 175.058 175.328 -0.551 0.000 1.206 285 H CA 0.004 55.634 56.048 -0.697 0.000 1.126 285 H CB 2.545 31.656 29.762 -1.084 0.000 1.838 285 H HN 1.190 nan 8.280 nan 0.000 0.552 286 G N -0.066 108.614 108.800 -0.200 0.000 2.244 286 G HA2 -0.028 3.932 3.960 0.000 0.000 0.236 286 G HA3 -0.028 3.932 3.960 0.000 0.000 0.236 286 G C 0.538 175.354 174.900 -0.141 0.000 1.632 286 G CA -0.249 44.822 45.100 -0.049 0.000 1.231 286 G HN 0.890 nan 8.290 nan 0.000 0.635 287 G N 1.523 110.362 108.800 0.065 0.000 3.210 287 G HA2 0.378 4.338 3.960 0.000 0.000 0.220 287 G HA3 0.378 4.338 3.960 0.000 0.000 0.220 287 G C 0.786 175.935 174.900 0.416 0.000 1.200 287 G CA 0.517 45.733 45.100 0.195 0.000 0.834 287 G HN 1.069 nan 8.290 nan 0.000 0.524 288 H N -1.331 117.901 119.070 0.270 0.000 2.509 288 H HA 0.440 4.996 4.556 0.000 0.000 0.359 288 H C -0.098 175.378 175.328 0.247 0.000 1.253 288 H CA -0.775 55.406 56.048 0.222 0.000 1.373 288 H CB 0.434 30.267 29.762 0.119 0.000 1.555 288 H HN -0.095 nan 8.280 nan 0.000 0.586 289 S N -0.451 115.340 115.700 0.151 0.000 2.525 289 S HA 0.280 4.750 4.470 0.000 0.000 0.285 289 S C 1.350 175.974 174.600 0.041 0.000 1.283 289 S CA 0.783 58.991 58.200 0.013 0.000 1.072 289 S CB -0.913 62.276 63.200 -0.020 0.000 0.867 289 S HN 1.097 nan 8.310 nan 0.000 0.492 290 G N 3.290 112.097 108.800 0.011 0.000 2.179 290 G HA2 -0.187 3.773 3.960 0.000 0.000 0.260 290 G HA3 -0.187 3.773 3.960 0.000 0.000 0.260 290 G C 0.500 175.390 174.900 -0.017 0.000 0.977 290 G CA 0.106 45.228 45.100 0.037 0.000 0.641 290 G HN 1.223 nan 8.290 nan 0.000 0.533 291 G N -0.703 107.924 108.800 -0.288 0.000 2.572 291 G HA2 0.451 4.411 3.960 0.000 0.000 0.261 291 G HA3 0.451 4.411 3.960 0.000 0.000 0.261 291 G C 0.572 175.380 174.900 -0.152 0.000 1.197 291 G CA 0.412 45.211 45.100 -0.502 0.000 0.870 291 G HN 0.037 nan 8.290 nan 0.000 0.548 292 D N -0.721 119.615 120.400 -0.108 0.000 2.351 292 D HA -0.115 4.525 4.640 0.000 0.000 0.216 292 D C 1.970 178.076 176.300 -0.324 0.000 0.968 292 D CA 0.801 54.740 54.000 -0.101 0.000 0.899 292 D CB 0.157 40.902 40.800 -0.092 0.000 0.907 292 D HN 0.764 nan 8.370 nan 0.000 0.514 293 E N -0.794 119.133 120.200 -0.455 0.000 2.150 293 E HA -0.149 4.201 4.350 0.000 0.000 0.193 293 E C 0.650 176.838 176.600 -0.685 0.000 0.985 293 E CA 0.804 56.787 56.400 -0.694 0.000 0.814 293 E CB 0.067 29.205 29.700 -0.936 0.000 0.752 293 E HN 0.216 nan 8.360 nan 0.000 0.466 294 F N -0.280 119.625 119.950 -0.075 0.000 2.688 294 F HA 0.289 4.816 4.527 0.000 0.000 0.310 294 F C -0.214 175.758 175.800 0.286 0.000 1.098 294 F CA -0.339 57.684 58.000 0.038 0.000 1.228 294 F CB 1.292 40.273 39.000 -0.033 0.000 1.042 294 F HN -0.215 nan 8.300 nan 0.000 0.557 295 V N 0.404 120.542 119.914 0.373 0.000 2.735 295 V HA 0.308 4.429 4.120 0.000 0.000 0.310 295 V C -0.242 175.927 176.094 0.125 0.000 1.061 295 V CA -1.182 61.241 62.300 0.206 0.000 0.913 295 V CB 2.189 34.081 31.823 0.114 0.000 1.005 295 V HN -0.014 nan 8.190 nan 0.000 0.428 296 Q N 3.895 123.534 119.800 -0.268 0.000 2.297 296 Q HA 0.343 4.683 4.340 0.000 0.000 0.267 296 Q C -0.785 175.167 176.000 -0.080 0.000 1.006 296 Q CA -0.007 55.601 55.803 -0.324 0.000 0.896 296 Q CB 0.740 29.093 28.738 -0.643 0.000 1.186 296 Q HN 0.377 nan 8.270 nan 0.000 0.392 297 K N 2.808 123.216 120.400 0.014 0.000 2.507 297 K HA 0.313 4.633 4.320 0.000 0.000 0.251 297 K C -0.866 175.580 176.600 -0.256 0.000 0.943 297 K CA -0.724 55.509 56.287 -0.090 0.000 0.794 297 K CB 2.293 34.773 32.500 -0.033 0.000 1.188 297 K HN 0.522 nan 8.250 nan 0.000 0.428 298 R N 2.384 122.728 120.500 -0.259 0.000 2.491 298 R HA 0.131 4.471 4.340 0.000 0.000 0.283 298 R C -0.499 175.551 176.300 -0.417 0.000 1.072 298 R CA 0.163 56.086 56.100 -0.297 0.000 1.048 298 R CB 0.433 30.613 30.300 -0.200 0.000 0.983 298 R HN 0.546 nan 8.270 nan 0.000 0.450 299 N N 4.698 123.095 118.700 -0.504 0.000 2.408 299 N HA 0.254 4.994 4.740 0.000 0.000 0.280 299 N C -1.164 174.137 175.510 -0.348 0.000 1.002 299 N CA -0.540 52.205 53.050 -0.508 0.000 0.907 299 N CB 1.455 39.583 38.487 -0.599 0.000 1.161 299 N HN 0.339 nan 8.380 nan 0.000 0.488 300 I N 3.497 123.895 120.570 -0.287 0.000 2.382 300 I HA 0.344 4.514 4.170 0.000 0.000 0.286 300 I C -0.688 175.281 176.117 -0.246 0.000 1.002 300 I CA -0.432 60.745 61.300 -0.206 0.000 1.135 300 I CB 1.207 39.117 38.000 -0.151 0.000 1.288 300 I HN 0.337 nan 8.210 nan 0.000 0.448 301 I N 5.167 125.586 120.570 -0.253 0.000 2.404 301 I HA 0.561 4.731 4.170 0.000 0.000 0.293 301 I C -0.020 175.982 176.117 -0.193 0.000 0.992 301 I CA 0.096 61.203 61.300 -0.323 0.000 1.149 301 I CB 1.746 39.483 38.000 -0.438 0.000 1.315 301 I HN 0.434 nan 8.210 nan 0.000 0.446 302 S N 4.017 119.583 115.700 -0.222 0.000 2.570 302 S HA 0.781 5.251 4.470 0.000 0.000 0.286 302 S C -0.908 173.711 174.600 0.032 0.000 1.099 302 S CA -0.735 57.419 58.200 -0.075 0.000 0.913 302 S CB 2.377 65.536 63.200 -0.069 0.000 1.085 302 S HN 0.243 nan 8.310 nan 0.000 0.480 303 V N 2.461 122.455 119.914 0.132 0.000 2.444 303 V HA 0.385 4.505 4.120 0.000 0.000 0.294 303 V C -0.667 175.534 176.094 0.178 0.000 1.022 303 V CA -0.634 61.817 62.300 0.252 0.000 0.850 303 V CB 1.302 33.292 31.823 0.279 0.000 0.992 303 V HN 1.029 nan 8.190 nan 0.000 0.426 304 D N 4.118 124.631 120.400 0.188 0.000 2.837 304 D HA -0.199 4.442 4.640 0.000 0.000 0.230 304 D C 1.328 177.672 176.300 0.073 0.000 1.152 304 D CA 1.726 55.802 54.000 0.127 0.000 0.736 304 D CB -1.139 39.751 40.800 0.150 0.000 1.084 304 D HN 1.452 nan 8.370 nan 0.000 0.429 305 G N -0.279 108.555 108.800 0.057 0.000 2.179 305 G HA2 -0.378 3.582 3.960 0.000 0.000 0.260 305 G HA3 -0.378 3.582 3.960 0.000 0.000 0.260 305 G C 0.290 175.200 174.900 0.018 0.000 0.977 305 G CA 0.818 45.932 45.100 0.025 0.000 0.641 305 G HN 0.606 nan 8.290 nan 0.000 0.533 306 K N 1.013 121.432 120.400 0.032 0.000 2.182 306 K HA 0.493 4.813 4.320 0.000 0.000 0.262 306 K C 0.145 176.755 176.600 0.016 0.000 0.957 306 K CA -0.665 55.636 56.287 0.023 0.000 0.842 306 K CB 0.770 33.289 32.500 0.032 0.000 1.099 306 K HN 0.314 nan 8.250 nan 0.000 0.438 307 E N 2.634 122.833 120.200 -0.001 0.000 2.344 307 E HA 0.003 4.353 4.350 0.000 0.000 0.270 307 E C 0.704 177.305 176.600 0.000 0.000 1.021 307 E CA -0.273 56.118 56.400 -0.014 0.000 0.887 307 E CB 1.144 30.831 29.700 -0.023 0.000 0.997 307 E HN 0.509 nan 8.360 nan 0.000 0.429 308 V N 1.103 121.017 119.914 0.000 0.000 3.570 308 V HA 0.310 4.430 4.120 0.000 0.000 0.257 308 V C 0.362 176.453 176.094 -0.005 0.000 1.272 308 V CA 0.013 62.320 62.300 0.012 0.000 1.079 308 V CB 0.045 31.893 31.823 0.042 0.000 0.829 308 V HN 0.396 nan 8.190 nan 0.000 0.454 309 L N 1.615 122.825 121.223 -0.021 0.000 2.445 309 L HA 0.662 5.002 4.340 0.000 0.000 0.262 309 L C -1.278 175.619 176.870 0.044 0.000 0.974 309 L CA -0.295 54.547 54.840 0.002 0.000 0.822 309 L CB 2.400 44.443 42.059 -0.026 0.000 1.339 309 L HN 0.197 nan 8.230 nan 0.000 0.409 310 N N 2.893 121.682 118.700 0.148 0.000 2.578 310 N HA 0.536 5.276 4.740 0.000 0.000 0.282 310 N C -1.824 173.859 175.510 0.289 0.000 1.119 310 N CA -0.176 52.956 53.050 0.136 0.000 0.948 310 N CB 2.015 40.521 38.487 0.032 0.000 1.546 310 N HN 0.462 nan 8.380 nan 0.000 0.525 311 F N 1.308 121.225 119.950 -0.054 0.000 2.770 311 F HA 0.578 5.105 4.527 0.000 0.000 0.313 311 F C -1.775 174.023 175.800 -0.004 0.000 1.154 311 F CA -1.139 56.854 58.000 -0.012 0.000 0.923 311 F CB 0.748 39.763 39.000 0.026 0.000 1.301 311 F HN 0.115 nan 8.300 nan 0.000 0.449 312 I N 3.223 123.777 120.570 -0.028 0.000 2.301 312 I HA 0.327 4.497 4.170 0.000 0.000 0.292 312 I C -2.353 173.814 176.117 0.082 0.000 1.046 312 I CA -1.803 59.436 61.300 -0.102 0.000 1.282 312 I CB 1.221 39.189 38.000 -0.054 0.000 1.409 312 I HN 0.298 nan 8.210 nan 0.000 0.484 313 P HA 0.054 nan 4.420 nan 0.000 0.270 313 P C -1.006 176.583 177.300 0.483 0.000 1.242 313 P CA 0.071 63.348 63.100 0.295 0.000 0.768 313 P CB 0.298 32.131 31.700 0.222 0.000 0.820 314 W N 4.610 126.010 121.300 0.168 0.000 3.419 314 W HA 0.357 5.017 4.660 0.000 0.000 0.298 314 W C -1.557 175.014 176.519 0.086 0.000 1.260 314 W CA -0.637 56.763 57.345 0.092 0.000 1.199 314 W CB 2.114 31.622 29.460 0.079 0.000 1.349 314 W HN 0.185 nan 8.180 nan 0.000 0.557 315 R N 2.892 123.065 120.500 -0.546 0.000 2.574 315 R HA 0.199 4.539 4.340 0.000 0.000 0.288 315 R C -0.270 175.736 176.300 -0.490 0.000 1.004 315 R CA -0.435 55.468 56.100 -0.329 0.000 0.895 315 R CB 1.836 32.006 30.300 -0.216 0.000 1.191 315 R HN 0.354 nan 8.270 nan 0.000 0.444 316 D N 0.455 120.780 120.400 -0.125 0.000 2.593 316 D HA -0.011 4.629 4.640 0.000 0.000 0.241 316 D C 0.055 176.377 176.300 0.036 0.000 1.257 316 D CA -0.258 53.729 54.000 -0.022 0.000 0.828 316 D CB 0.343 41.241 40.800 0.164 0.000 1.049 316 D HN 0.498 nan 8.370 nan 0.000 0.490 317 D N -1.136 119.294 120.400 0.049 0.000 2.535 317 D HA 0.033 4.673 4.640 0.000 0.000 0.229 317 D C 0.859 177.294 176.300 0.224 0.000 1.238 317 D CA -0.429 53.646 54.000 0.125 0.000 0.824 317 D CB -0.936 39.949 40.800 0.143 0.000 1.045 317 D HN 0.101 nan 8.370 nan 0.000 0.500 318 c N 0.660 119.360 118.600 0.167 0.000 2.419 318 c HA 0.094 4.664 4.570 0.000 0.000 0.283 318 c C 2.835 177.132 174.090 0.345 0.000 1.373 318 c CA 0.933 57.418 56.329 0.259 0.000 1.781 318 c CB -1.143 41.381 42.510 0.022 0.000 1.886 318 c HN 0.568 nan 8.230 nan 0.000 0.520 319 A N 1.512 124.466 122.820 0.224 0.000 2.024 319 A HA -0.171 4.149 4.320 0.000 0.000 0.220 319 A C 2.262 179.979 177.584 0.222 0.000 1.164 319 A CA 2.120 54.277 52.037 0.201 0.000 0.643 319 A CB -0.691 18.371 19.000 0.104 0.000 0.806 319 A HN 0.734 nan 8.150 nan 0.000 0.451 320 S N -1.283 114.544 115.700 0.213 0.000 2.474 320 S HA -0.033 4.437 4.470 0.000 0.000 0.235 320 S C 1.091 175.743 174.600 0.088 0.000 0.997 320 S CA 0.862 59.113 58.200 0.086 0.000 0.949 320 S CB -0.662 62.519 63.200 -0.032 0.000 0.766 320 S HN 0.402 nan 8.310 nan 0.000 0.517 321 F N 1.321 121.444 119.950 0.288 0.000 2.732 321 F HA 0.482 5.009 4.527 0.000 0.000 0.303 321 F C 2.108 178.169 175.800 0.436 0.000 1.110 321 F CA -0.715 57.574 58.000 0.483 0.000 1.355 321 F CB -0.156 39.096 39.000 0.420 0.000 1.081 321 F HN 0.079 nan 8.300 nan 0.000 0.565 322 R N 2.016 122.770 120.500 0.424 0.000 2.103 322 R HA -0.198 4.142 4.340 0.000 0.000 0.242 322 R C 2.330 178.863 176.300 0.388 0.000 1.142 322 R CA 1.891 58.220 56.100 0.383 0.000 0.960 322 R CB -0.415 30.087 30.300 0.336 0.000 0.858 322 R HN 0.392 nan 8.270 nan 0.000 0.439 323 R N -1.075 119.525 120.500 0.167 0.000 2.285 323 R HA -0.069 4.271 4.340 0.000 0.000 0.213 323 R C 0.982 177.347 176.300 0.108 0.000 1.068 323 R CA 1.278 57.428 56.100 0.083 0.000 1.004 323 R CB -0.364 29.792 30.300 -0.239 0.000 0.873 323 R HN 0.221 nan 8.270 nan 0.000 0.467 324 F N 0.826 120.992 119.950 0.361 0.000 2.765 324 F HA 0.242 4.769 4.527 0.000 0.000 0.302 324 F C 0.446 176.396 175.800 0.249 0.000 1.111 324 F CA -0.159 58.016 58.000 0.292 0.000 1.359 324 F CB 0.168 39.350 39.000 0.302 0.000 1.097 324 F HN -0.019 nan 8.300 nan 0.000 0.577 325 N N 1.414 120.344 118.700 0.384 0.000 2.886 325 N HA 0.155 4.895 4.740 0.000 0.000 0.285 325 N C -2.090 173.312 175.510 -0.181 0.000 1.706 325 N CA -0.869 52.327 53.050 0.244 0.000 0.904 325 N CB 0.832 39.561 38.487 0.404 0.000 1.224 325 N HN 0.028 nan 8.380 nan 0.000 0.488 326 P HA -0.027 nan 4.420 nan 0.000 0.219 326 P C 0.750 177.614 177.300 -0.726 0.000 1.150 326 P CA 0.806 63.015 63.100 -1.486 0.000 0.814 326 P CB 0.485 31.248 31.700 -1.562 0.000 0.787 327 A N -0.563 122.000 122.820 -0.430 0.000 2.462 327 A HA 0.207 4.527 4.320 0.000 0.000 0.261 327 A C 0.925 178.208 177.584 -0.501 0.000 1.323 327 A CA -0.025 51.730 52.037 -0.471 0.000 0.913 327 A CB -1.092 17.524 19.000 -0.640 0.000 1.028 327 A HN 0.138 nan 8.150 nan 0.000 0.511 328 T N -0.027 114.218 114.554 -0.514 0.000 2.899 328 T HA 0.452 4.802 4.350 0.000 0.000 0.295 328 T C 0.848 175.119 174.700 -0.714 0.000 1.033 328 T CA 0.374 61.922 62.100 -0.921 0.000 1.084 328 T CB 0.634 69.137 68.868 -0.610 0.000 0.979 328 T HN 0.493 nan 8.240 nan 0.000 0.532 329 G N 1.975 110.271 108.800 -0.840 0.000 2.544 329 G HA2 0.499 4.459 3.960 0.000 0.000 0.242 329 G HA3 0.499 4.459 3.960 0.000 0.000 0.242 329 G C -0.995 173.463 174.900 -0.736 0.000 1.247 329 G CA -0.408 44.259 45.100 -0.721 0.000 0.840 329 G HN 0.770 nan 8.290 nan 0.000 0.578 330 V N 2.187 121.690 119.914 -0.685 0.000 2.686 330 V HA 0.494 4.614 4.120 0.000 0.000 0.306 330 V C -0.721 175.088 176.094 -0.476 0.000 1.065 330 V CA -0.907 61.104 62.300 -0.482 0.000 0.894 330 V CB 1.838 33.529 31.823 -0.220 0.000 1.004 330 V HN 0.780 nan 8.190 nan 0.000 0.424 331 W N 3.715 124.996 121.300 -0.031 0.000 2.655 331 W HA 0.729 5.389 4.660 0.000 0.000 0.358 331 W C -0.770 175.743 176.519 -0.010 0.000 1.100 331 W CA -0.855 56.476 57.345 -0.023 0.000 1.195 331 W CB 1.722 31.165 29.460 -0.028 0.000 1.403 331 W HN 0.313 nan 8.180 nan 0.000 0.589 332 L N 3.067 124.432 121.223 0.237 0.000 2.317 332 L HA 0.501 4.841 4.340 0.000 0.000 0.281 332 L C -0.367 176.572 176.870 0.115 0.000 1.024 332 L CA -0.942 53.980 54.840 0.137 0.000 0.810 332 L CB 1.364 43.474 42.059 0.085 0.000 1.240 332 L HN 0.062 nan 8.230 nan 0.000 0.427 333 I N 2.564 123.185 120.570 0.084 0.000 2.498 333 I HA 0.338 4.508 4.170 0.000 0.000 0.290 333 I C -0.092 176.047 176.117 0.037 0.000 1.032 333 I CA -0.805 60.524 61.300 0.049 0.000 1.073 333 I CB 1.943 39.968 38.000 0.041 0.000 1.251 333 I HN 0.547 nan 8.210 nan 0.000 0.426 334 K N 5.442 125.857 120.400 0.024 0.000 2.298 334 K HA 0.505 4.825 4.320 0.000 0.000 0.280 334 K C -0.098 176.514 176.600 0.020 0.000 1.032 334 K CA -0.373 55.927 56.287 0.021 0.000 0.958 334 K CB 1.455 33.964 32.500 0.016 0.000 0.978 334 K HN 0.504 nan 8.250 nan 0.000 0.472 335 R N 2.852 123.366 120.500 0.024 0.000 2.566 335 R HA 0.183 4.523 4.340 0.000 0.000 0.271 335 R C -1.742 174.578 176.300 0.032 0.000 1.071 335 R CA -0.850 55.266 56.100 0.026 0.000 0.915 335 R CB 0.877 31.194 30.300 0.029 0.000 1.228 335 R HN 0.414 nan 8.270 nan 0.000 0.449 336 L N 4.036 125.279 121.223 0.034 0.000 2.363 336 L HA 0.508 4.848 4.340 0.000 0.000 0.286 336 L C -0.735 176.169 176.870 0.057 0.000 1.106 336 L CA 0.308 55.175 54.840 0.045 0.000 0.859 336 L CB 0.614 42.695 42.059 0.037 0.000 1.223 336 L HN 0.712 nan 8.230 nan 0.000 0.446 337 A N 3.669 126.536 122.820 0.078 0.000 2.312 337 A HA 0.757 5.077 4.320 0.000 0.000 0.326 337 A C -0.026 177.660 177.584 0.170 0.000 1.172 337 A CA -0.214 51.883 52.037 0.099 0.000 0.821 337 A CB 0.779 19.827 19.000 0.081 0.000 1.166 337 A HN 0.771 nan 8.150 nan 0.000 0.493 338 S N 0.798 116.585 115.700 0.144 0.000 2.578 338 S HA 0.847 5.317 4.470 0.000 0.000 0.283 338 S C -0.587 174.148 174.600 0.224 0.000 1.195 338 S CA -0.362 57.921 58.200 0.139 0.000 1.050 338 S CB 0.803 64.028 63.200 0.042 0.000 1.012 338 S HN 1.578 nan 8.310 nan 0.000 0.511 339 Y N -1.213 119.091 120.300 0.008 0.000 2.713 339 Y HA 0.626 5.176 4.550 0.000 0.000 0.335 339 Y C -1.602 174.302 175.900 0.007 0.000 1.222 339 Y CA -1.685 56.420 58.100 0.008 0.000 1.061 339 Y CB 0.516 38.983 38.460 0.011 0.000 1.314 339 Y HN 0.610 nan 8.280 nan 0.000 0.453 340 I N 3.088 123.728 120.570 0.117 0.000 2.322 340 I HA 0.492 4.662 4.170 0.000 0.000 0.292 340 I C 0.736 176.923 176.117 0.118 0.000 1.060 340 I CA 0.136 61.450 61.300 0.024 0.000 1.309 340 I CB 0.380 38.413 38.000 0.054 0.000 1.415 340 I HN 0.883 nan 8.210 nan 0.000 0.492 341 G N 3.258 112.023 108.800 -0.058 0.000 2.642 341 G HA2 0.426 4.386 3.960 0.000 0.000 0.291 341 G HA3 0.426 4.386 3.960 0.000 0.000 0.291 341 G C 0.853 175.782 174.900 0.050 0.000 1.345 341 G CA 0.344 45.494 45.100 0.084 0.000 1.043 341 G HN 0.613 nan 8.290 nan 0.000 0.528 342 E N -1.300 118.938 120.200 0.063 0.000 2.160 342 E HA -0.045 4.305 4.350 0.000 0.000 0.195 342 E C 1.477 178.084 176.600 0.011 0.000 0.991 342 E CA 1.662 58.083 56.400 0.036 0.000 0.810 342 E CB -0.310 29.413 29.700 0.038 0.000 0.742 342 E HN 0.273 nan 8.360 nan 0.000 0.466 343 K N -0.579 119.817 120.400 -0.006 0.000 3.205 343 K HA 0.549 4.870 4.320 0.000 0.000 0.202 343 K C 0.329 176.905 176.600 -0.041 0.000 1.160 343 K CA 0.120 56.396 56.287 -0.018 0.000 0.995 343 K CB -0.204 32.287 32.500 -0.014 0.000 1.041 343 K HN 1.236 nan 8.250 nan 0.000 0.507 344 G N -0.434 108.338 108.800 -0.047 0.000 2.582 344 G HA2 -0.024 3.936 3.960 0.000 0.000 0.222 344 G HA3 -0.024 3.936 3.960 0.000 0.000 0.222 344 G C 0.004 174.833 174.900 -0.118 0.000 1.311 344 G CA -0.470 44.592 45.100 -0.064 0.000 0.915 344 G HN 0.978 nan 8.290 nan 0.000 0.528 345 Y N -0.156 120.076 120.300 -0.113 0.000 2.620 345 Y HA 0.574 5.124 4.550 0.000 0.000 0.330 345 Y C 1.372 177.136 175.900 -0.228 0.000 1.186 345 Y CA 1.096 59.100 58.100 -0.159 0.000 1.467 345 Y CB 0.176 38.579 38.460 -0.096 0.000 1.262 345 Y HN 1.406 nan 8.280 nan 0.000 0.550 346 T N 1.659 115.975 114.554 -0.396 0.000 2.696 346 T HA 0.594 4.945 4.350 0.000 0.000 0.291 346 T C -1.294 173.201 174.700 -0.341 0.000 1.095 346 T CA -0.559 61.290 62.100 -0.417 0.000 1.026 346 T CB 2.356 70.868 68.868 -0.593 0.000 1.390 346 T HN 0.820 nan 8.240 nan 0.000 0.513 347 E N 0.269 120.378 120.200 -0.152 0.000 2.366 347 E HA 0.628 4.978 4.350 0.000 0.000 0.278 347 E C -1.810 174.880 176.600 0.150 0.000 0.923 347 E CA -0.789 55.631 56.400 0.033 0.000 0.761 347 E CB 1.835 31.540 29.700 0.008 0.000 1.231 347 E HN 0.626 nan 8.360 nan 0.000 0.443 348 K N 2.681 123.201 120.400 0.200 0.000 2.600 348 K HA 0.096 4.416 4.320 0.000 0.000 0.262 348 K C -1.749 174.913 176.600 0.103 0.000 0.935 348 K CA -0.616 55.774 56.287 0.172 0.000 0.866 348 K CB 1.631 34.295 32.500 0.273 0.000 1.354 348 K HN 0.567 nan 8.250 nan 0.000 0.419 349 E N 3.195 123.433 120.200 0.063 0.000 2.290 349 E HA 0.295 4.645 4.350 0.000 0.000 0.277 349 E C -0.596 176.018 176.600 0.024 0.000 1.035 349 E CA -0.600 55.824 56.400 0.040 0.000 0.873 349 E CB 0.874 30.592 29.700 0.031 0.000 1.029 349 E HN 0.405 nan 8.360 nan 0.000 0.419 350 V N 0.922 120.846 119.914 0.017 0.000 3.074 350 V HA 0.513 4.634 4.120 0.000 0.000 0.314 350 V C -0.684 175.417 176.094 0.012 0.000 1.117 350 V CA -1.003 61.297 62.300 -0.000 0.000 1.014 350 V CB 1.918 33.728 31.823 -0.021 0.000 1.057 350 V HN 0.712 nan 8.190 nan 0.000 0.438 351 E N 1.249 121.456 120.200 0.011 0.000 2.103 351 E HA 0.317 4.667 4.350 0.000 0.000 0.254 351 E C -0.767 175.854 176.600 0.035 0.000 0.940 351 E CA -0.093 56.322 56.400 0.025 0.000 0.771 351 E CB 1.331 31.045 29.700 0.024 0.000 1.153 351 E HN 0.793 nan 8.360 nan 0.000 0.428 352 E N 4.180 124.409 120.200 0.048 0.000 2.194 352 E HA 0.167 4.517 4.350 0.000 0.000 0.284 352 E C -2.331 174.324 176.600 0.092 0.000 1.035 352 E CA -2.421 54.020 56.400 0.069 0.000 0.836 352 E CB 0.708 30.449 29.700 0.069 0.000 1.070 352 E HN 0.104 nan 8.360 nan 0.000 0.401 353 P HA -0.011 nan 4.420 nan 0.000 0.268 353 P C -1.210 176.182 177.300 0.153 0.000 1.204 353 P CA -0.083 63.083 63.100 0.110 0.000 0.768 353 P CB 0.444 32.189 31.700 0.076 0.000 0.842 354 L N 3.185 124.516 121.223 0.180 0.000 2.372 354 L HA 0.691 5.031 4.340 0.000 0.000 0.274 354 L C -0.576 176.435 176.870 0.235 0.000 0.988 354 L CA -0.810 54.163 54.840 0.221 0.000 0.833 354 L CB 1.078 43.281 42.059 0.240 0.000 1.236 354 L HN 0.373 nan 8.230 nan 0.000 0.410 355 A N 3.009 125.930 122.820 0.169 0.000 2.322 355 A HA 0.469 4.790 4.320 0.000 0.000 0.269 355 A C 1.163 178.824 177.584 0.128 0.000 1.094 355 A CA 0.420 52.494 52.037 0.061 0.000 0.807 355 A CB 0.912 19.964 19.000 0.087 0.000 1.047 355 A HN 0.903 nan 8.150 nan 0.000 0.487 356 S N 0.590 116.262 115.700 -0.047 0.000 2.382 356 S HA -0.162 4.308 4.470 0.000 0.000 0.228 356 S C 2.080 176.834 174.600 0.256 0.000 1.027 356 S CA 2.195 60.485 58.200 0.151 0.000 0.991 356 S CB -0.596 62.569 63.200 -0.058 0.000 0.823 356 S HN 1.376 nan 8.310 nan 0.000 0.469 357 S N 0.647 116.484 115.700 0.228 0.000 2.500 357 S HA -0.086 4.385 4.470 0.000 0.000 0.239 357 S C 1.185 175.934 174.600 0.248 0.000 0.989 357 S CA 1.171 59.581 58.200 0.350 0.000 0.951 357 S CB -0.476 62.967 63.200 0.406 0.000 0.759 357 S HN 0.529 nan 8.310 nan 0.000 0.523 358 D N 1.258 121.785 120.400 0.212 0.000 2.289 358 D HA 0.194 4.834 4.640 0.000 0.000 0.207 358 D C 0.523 176.893 176.300 0.117 0.000 0.966 358 D CA 0.153 54.258 54.000 0.176 0.000 0.868 358 D CB -0.204 40.699 40.800 0.171 0.000 0.943 358 D HN 0.432 nan 8.370 nan 0.000 0.514 359 L N 1.540 122.837 121.223 0.123 0.000 2.499 359 L HA 0.026 4.367 4.340 0.000 0.000 0.273 359 L C 0.750 177.596 176.870 -0.041 0.000 1.195 359 L CA -0.061 54.819 54.840 0.067 0.000 0.882 359 L CB 0.433 42.543 42.059 0.086 0.000 1.133 359 L HN -0.226 nan 8.230 nan 0.000 0.483 360 S N 3.492 119.135 115.700 -0.095 0.000 2.558 360 S HA 0.282 4.752 4.470 0.000 0.000 0.288 360 S C 0.089 174.294 174.600 -0.657 0.000 1.318 360 S CA -0.233 57.739 58.200 -0.380 0.000 1.056 360 S CB 0.540 63.617 63.200 -0.205 0.000 0.853 360 S HN 0.507 nan 8.310 nan 0.000 0.505 361 R N 0.628 120.442 120.500 -1.144 0.000 2.831 361 R HA 0.380 4.720 4.340 0.000 0.000 0.266 361 R C -0.716 174.887 176.300 -1.162 0.000 1.051 361 R CA -0.760 54.646 56.100 -1.157 0.000 0.943 361 R CB 1.247 30.725 30.300 -1.369 0.000 1.228 361 R HN 0.465 nan 8.270 nan 0.000 0.467 362 S N 2.367 117.703 115.700 -0.606 0.000 4.120 362 S HA 0.048 4.518 4.470 0.000 0.000 0.215 362 S C 0.105 174.723 174.600 0.031 0.000 1.347 362 S CA 0.203 58.383 58.200 -0.033 0.000 0.889 362 S CB -0.720 62.507 63.200 0.045 0.000 1.585 362 S HN 0.708 nan 8.310 nan 0.000 0.447 363 N N 1.411 120.097 118.700 -0.024 0.000 2.994 363 N HA -0.100 4.640 4.740 0.000 0.000 0.246 363 N C -0.742 174.872 175.510 0.173 0.000 1.061 363 N CA 1.245 54.376 53.050 0.135 0.000 0.845 363 N CB -1.276 37.374 38.487 0.271 0.000 1.119 363 N HN 0.800 nan 8.380 nan 0.000 0.551 364 W N -1.538 119.624 121.300 -0.230 0.000 3.005 364 W HA 0.702 5.362 4.660 0.000 0.000 0.343 364 W C -1.062 175.258 176.519 -0.331 0.000 1.243 364 W CA -0.677 56.510 57.345 -0.263 0.000 1.186 364 W CB 0.403 29.700 29.460 -0.271 0.000 1.453 364 W HN 0.014 nan 8.180 nan 0.000 0.575 365 c N 0.758 119.237 118.600 -0.202 0.000 2.994 365 c HA 0.579 5.149 4.570 0.000 0.000 0.304 365 c C -2.359 171.643 174.090 -0.147 0.000 1.273 365 c CA -1.420 54.642 56.329 -0.446 0.000 1.537 365 c CB 2.194 44.151 42.510 -0.921 0.000 2.001 365 c HN 0.200 nan 8.230 nan 0.000 0.471 366 P HA 0.287 nan 4.420 nan 0.000 0.264 366 P C 0.719 178.073 177.300 0.091 0.000 1.229 366 P CA 1.654 64.827 63.100 0.121 0.000 0.780 366 P CB -0.034 31.744 31.700 0.132 0.000 0.808 367 G N 2.009 110.911 108.800 0.170 0.000 2.184 367 G HA2 -0.166 3.794 3.960 0.000 0.000 0.206 367 G HA3 -0.166 3.794 3.960 0.000 0.000 0.206 367 G C 0.203 175.388 174.900 0.475 0.000 0.995 367 G CA 0.123 45.417 45.100 0.322 0.000 0.651 367 G HN 0.740 nan 8.290 nan 0.000 0.511 368 S N 0.559 116.329 115.700 0.116 0.000 2.593 368 S HA 0.709 5.179 4.470 0.000 0.000 0.297 368 S C -0.157 174.260 174.600 -0.304 0.000 1.112 368 S CA 0.257 58.523 58.200 0.109 0.000 1.043 368 S CB 2.451 65.543 63.200 -0.179 0.000 1.054 368 S HN 0.655 nan 8.310 nan 0.000 0.516 369 D N 0.566 120.689 120.400 -0.462 0.000 2.437 369 D HA 0.486 5.126 4.640 0.000 0.000 0.259 369 D C -0.703 175.487 176.300 -0.183 0.000 1.118 369 D CA -0.844 52.814 54.000 -0.570 0.000 1.017 369 D CB 0.946 41.385 40.800 -0.602 0.000 1.120 369 D HN 0.378 nan 8.370 nan 0.000 0.541 370 V N 0.617 120.448 119.914 -0.137 0.000 2.407 370 V HA 0.222 4.342 4.120 0.000 0.000 0.291 370 V C -0.031 176.062 176.094 -0.002 0.000 1.018 370 V CA -0.965 61.312 62.300 -0.038 0.000 0.842 370 V CB 1.635 33.430 31.823 -0.047 0.000 0.996 370 V HN 0.446 nan 8.190 nan 0.000 0.426 371 V N 7.807 127.741 119.914 0.034 0.000 2.461 371 V HA 0.284 4.404 4.120 0.000 0.000 0.275 371 V C -1.971 174.144 176.094 0.035 0.000 1.047 371 V CA -1.623 60.701 62.300 0.040 0.000 0.955 371 V CB 1.314 33.167 31.823 0.050 0.000 0.988 371 V HN 0.758 nan 8.190 nan 0.000 0.471 372 P HA 0.109 nan 4.420 nan 0.000 0.265 372 P C -0.189 177.115 177.300 0.006 0.000 1.193 372 P CA -0.097 63.012 63.100 0.015 0.000 0.765 372 P CB 0.434 32.130 31.700 -0.007 0.000 0.823 373 E N 1.830 122.042 120.200 0.019 0.000 2.373 373 E HA 0.124 4.474 4.350 0.000 0.000 0.263 373 E C -0.003 176.578 176.600 -0.032 0.000 1.073 373 E CA 0.041 56.409 56.400 -0.053 0.000 0.894 373 E CB 0.790 30.385 29.700 -0.175 0.000 1.008 373 E HN 0.483 nan 8.360 nan 0.000 0.420 374 E N 0.210 120.375 120.200 -0.059 0.000 2.248 374 E HA 0.581 4.931 4.350 0.000 0.000 0.267 374 E C -1.769 174.806 176.600 -0.041 0.000 0.877 374 E CA -0.848 55.526 56.400 -0.042 0.000 0.759 374 E CB 1.536 31.219 29.700 -0.029 0.000 1.182 374 E HN 0.432 nan 8.360 nan 0.000 0.418 375 A N 3.791 126.597 122.820 -0.025 0.000 2.319 375 A HA 0.474 4.794 4.320 0.000 0.000 0.310 375 A C -0.934 176.652 177.584 0.002 0.000 1.152 375 A CA -0.688 51.341 52.037 -0.013 0.000 0.783 375 A CB 1.330 20.329 19.000 -0.002 0.000 1.184 375 A HN 0.404 nan 8.150 nan 0.000 0.474 376 V N 4.923 124.840 119.914 0.006 0.000 2.427 376 V HA 0.093 4.213 4.120 0.000 0.000 0.268 376 V C 0.830 176.937 176.094 0.020 0.000 1.046 376 V CA -0.105 62.205 62.300 0.017 0.000 0.970 376 V CB 0.475 32.306 31.823 0.014 0.000 1.001 376 V HN 0.838 nan 8.190 nan 0.000 0.476 377 I N 2.875 123.462 120.570 0.029 0.000 2.810 377 I HA 0.247 4.417 4.170 0.000 0.000 0.262 377 I C 1.785 177.910 176.117 0.014 0.000 1.131 377 I CA 1.627 62.942 61.300 0.025 0.000 1.453 377 I CB -0.981 37.038 38.000 0.033 0.000 1.161 377 I HN 0.867 nan 8.210 nan 0.000 0.444 378 G N 1.553 110.365 108.800 0.020 0.000 3.675 378 G HA2 -0.262 3.698 3.960 0.000 0.000 0.275 378 G HA3 -0.262 3.698 3.960 0.000 0.000 0.275 378 G C 0.441 175.333 174.900 -0.013 0.000 1.648 378 G CA 0.372 45.478 45.100 0.010 0.000 1.093 378 G HN 0.546 nan 8.290 nan 0.000 0.617 379 T N -0.874 113.660 114.554 -0.033 0.000 2.916 379 T HA 0.809 5.160 4.350 0.000 0.000 0.292 379 T C -0.494 174.157 174.700 -0.082 0.000 1.055 379 T CA -0.583 61.474 62.100 -0.070 0.000 1.009 379 T CB 2.488 71.322 68.868 -0.057 0.000 1.118 379 T HN 0.991 nan 8.240 nan 0.000 0.497 380 L N 0.718 121.864 121.223 -0.128 0.000 2.376 380 L HA 0.765 5.105 4.340 0.000 0.000 0.258 380 L C 0.430 177.276 176.870 -0.039 0.000 1.013 380 L CA -1.720 53.039 54.840 -0.136 0.000 0.822 380 L CB 2.009 43.844 42.059 -0.374 0.000 1.388 380 L HN 1.026 nan 8.230 nan 0.000 0.413 381 A N 1.788 124.666 122.820 0.097 0.000 2.483 381 A HA 0.443 4.763 4.320 0.000 0.000 0.238 381 A C -2.394 175.280 177.584 0.149 0.000 1.070 381 A CA -0.663 51.440 52.037 0.110 0.000 0.770 381 A CB -0.684 18.377 19.000 0.102 0.000 1.008 381 A HN 0.363 nan 8.150 nan 0.000 0.497 382 P HA 0.468 nan 4.420 nan 0.000 0.271 382 P C 0.752 178.037 177.300 -0.024 0.000 1.218 382 P CA 1.368 64.467 63.100 -0.002 0.000 0.780 382 P CB 0.828 32.509 31.700 -0.031 0.000 0.901 383 G N 0.653 109.430 108.800 -0.037 0.000 2.378 383 G HA2 -0.117 3.843 3.960 0.000 0.000 0.198 383 G HA3 -0.117 3.843 3.960 0.000 0.000 0.198 383 G C -1.003 173.788 174.900 -0.182 0.000 1.223 383 G CA -0.719 44.319 45.100 -0.104 0.000 1.088 383 G HN 0.702 nan 8.290 nan 0.000 0.530 384 K N 0.496 120.725 120.400 -0.285 0.000 2.270 384 K HA 0.585 4.905 4.320 0.000 0.000 0.276 384 K C -0.262 175.931 176.600 -0.678 0.000 1.023 384 K CA -0.426 55.661 56.287 -0.333 0.000 0.955 384 K CB 0.273 32.650 32.500 -0.204 0.000 0.975 384 K HN 0.633 nan 8.250 nan 0.000 0.471 385 H N 0.682 119.446 119.070 -0.510 0.000 2.977 385 H HA 0.312 4.868 4.556 0.000 0.000 0.350 385 H C -0.925 174.133 175.328 -0.450 0.000 1.238 385 H CA -0.777 54.929 56.048 -0.570 0.000 1.124 385 H CB 2.350 31.576 29.762 -0.894 0.000 1.866 385 H HN 0.544 nan 8.280 nan 0.000 0.550 386 T N 1.757 116.337 114.554 0.043 0.000 2.841 386 T HA 0.333 4.683 4.350 0.000 0.000 0.283 386 T C -1.041 173.952 174.700 0.488 0.000 1.000 386 T CA -0.560 61.678 62.100 0.230 0.000 0.977 386 T CB 1.016 69.961 68.868 0.128 0.000 0.979 386 T HN 0.272 nan 8.240 nan 0.000 0.446 387 F N 2.317 122.497 119.950 0.384 0.000 2.482 387 F HA 0.671 5.198 4.527 0.000 0.000 0.331 387 F C -0.439 175.474 175.800 0.188 0.000 1.115 387 F CA -0.350 57.831 58.000 0.302 0.000 0.955 387 F CB 1.711 40.876 39.000 0.275 0.000 1.136 387 F HN 0.433 nan 8.300 nan 0.000 0.452 388 T N 5.531 119.757 114.554 -0.547 0.000 2.921 388 T HA 0.546 4.896 4.350 0.000 0.000 0.297 388 T C -1.349 173.017 174.700 -0.557 0.000 1.013 388 T CA -0.561 61.302 62.100 -0.396 0.000 0.990 388 T CB 1.681 70.460 68.868 -0.149 0.000 1.023 388 T HN 0.364 nan 8.240 nan 0.000 0.447 389 V N 2.692 122.430 119.914 -0.293 0.000 2.417 389 V HA 0.744 4.864 4.120 0.000 0.000 0.291 389 V C -0.065 176.026 176.094 -0.004 0.000 1.024 389 V CA -0.574 61.632 62.300 -0.157 0.000 0.861 389 V CB 1.776 33.645 31.823 0.076 0.000 0.985 389 V HN 0.873 nan 8.190 nan 0.000 0.436 390 S N 5.347 120.970 115.700 -0.128 0.000 2.594 390 S HA 0.711 5.181 4.470 0.000 0.000 0.296 390 S C -0.746 173.702 174.600 -0.254 0.000 1.124 390 S CA -0.511 57.636 58.200 -0.087 0.000 1.011 390 S CB 0.842 63.991 63.200 -0.086 0.000 1.016 390 S HN 0.580 nan 8.310 nan 0.000 0.485 391 I N 7.169 127.571 120.570 -0.280 0.000 2.833 391 I HA 0.303 4.473 4.170 0.000 0.000 0.286 391 I C -1.750 174.229 176.117 -0.230 0.000 1.287 391 I CA -2.029 58.992 61.300 -0.465 0.000 1.046 391 I CB 1.633 39.057 38.000 -0.960 0.000 1.612 391 I HN 0.455 nan 8.210 nan 0.000 0.585 392 P HA -0.154 nan 4.420 nan 0.000 0.216 392 P C 0.731 178.007 177.300 -0.040 0.000 1.150 392 P CA 1.506 64.567 63.100 -0.065 0.000 0.837 392 P CB 0.312 31.972 31.700 -0.066 0.000 0.786 393 E N -0.465 119.697 120.200 -0.063 0.000 2.403 393 E HA 0.310 4.660 4.350 0.000 0.000 0.188 393 E C 0.585 177.206 176.600 0.035 0.000 1.056 393 E CA -0.341 56.050 56.400 -0.016 0.000 0.892 393 E CB -0.358 29.326 29.700 -0.027 0.000 1.049 393 E HN 0.211 nan 8.360 nan 0.000 0.465 394 A N 1.115 123.958 122.820 0.039 0.000 2.483 394 A HA 0.081 4.401 4.320 0.000 0.000 0.238 394 A C 0.177 177.890 177.584 0.215 0.000 1.070 394 A CA -0.068 52.081 52.037 0.186 0.000 0.770 394 A CB 0.296 19.407 19.000 0.184 0.000 1.008 394 A HN 0.173 nan 8.150 nan 0.000 0.497 395 Q N 0.273 120.237 119.800 0.273 0.000 2.227 395 Q HA 0.546 4.886 4.340 0.000 0.000 0.245 395 Q C 0.195 176.313 176.000 0.197 0.000 0.926 395 Q CA -0.413 55.511 55.803 0.201 0.000 0.895 395 Q CB 1.607 30.461 28.738 0.193 0.000 1.230 395 Q HN 0.882 nan 8.270 nan 0.000 0.450 396 A N 1.454 124.357 122.820 0.138 0.000 2.304 396 A HA 0.353 4.673 4.320 0.000 0.000 0.271 396 A C -0.173 177.465 177.584 0.091 0.000 1.091 396 A CA -0.583 51.521 52.037 0.112 0.000 0.812 396 A CB 0.564 19.608 19.000 0.072 0.000 1.056 396 A HN 0.535 nan 8.150 nan 0.000 0.489 397 V N 1.806 121.762 119.914 0.069 0.000 2.585 397 V HA 0.154 4.274 4.120 0.000 0.000 0.296 397 V C -0.184 175.905 176.094 -0.009 0.000 1.035 397 V CA 0.740 63.051 62.300 0.018 0.000 1.084 397 V CB 0.862 32.690 31.823 0.008 0.000 0.953 397 V HN 0.877 nan 8.190 nan 0.000 0.483 398 D N 3.884 124.254 120.400 -0.050 0.000 2.346 398 D HA 0.512 5.152 4.640 0.000 0.000 0.255 398 D C 0.531 176.777 176.300 -0.091 0.000 1.276 398 D CA 0.803 54.769 54.000 -0.057 0.000 0.941 398 D CB 0.951 41.723 40.800 -0.048 0.000 1.199 398 D HN 0.751 nan 8.370 nan 0.000 0.537 399 G N 4.516 113.273 108.800 -0.072 0.000 2.602 399 G HA2 -0.399 3.561 3.960 0.000 0.000 0.310 399 G HA3 -0.399 3.561 3.960 0.000 0.000 0.310 399 G C 0.850 175.686 174.900 -0.107 0.000 1.183 399 G CA 0.675 45.728 45.100 -0.078 0.000 0.979 399 G HN 0.662 nan 8.290 nan 0.000 0.545 400 N N 1.385 120.013 118.700 -0.120 0.000 2.322 400 N HA 0.118 4.858 4.740 0.000 0.000 0.194 400 N C 0.372 175.761 175.510 -0.202 0.000 1.126 400 N CA 0.733 53.700 53.050 -0.138 0.000 0.845 400 N CB 0.149 38.576 38.487 -0.099 0.000 0.976 400 N HN 0.697 nan 8.380 nan 0.000 0.475 401 K N 1.108 121.336 120.400 -0.286 0.000 2.250 401 K HA 0.230 4.550 4.320 0.000 0.000 0.285 401 K C -0.324 176.131 176.600 -0.242 0.000 1.097 401 K CA -0.146 55.819 56.287 -0.537 0.000 0.913 401 K CB 0.766 32.814 32.500 -0.754 0.000 1.179 401 K HN 0.163 nan 8.250 nan 0.000 0.462 402 L N 3.828 124.970 121.223 -0.135 0.000 2.783 402 L HA 0.143 4.484 4.340 0.000 0.000 0.235 402 L C -0.099 176.787 176.870 0.027 0.000 1.260 402 L CA -0.572 54.154 54.840 -0.190 0.000 1.184 402 L CB -0.517 41.245 42.059 -0.494 0.000 1.472 402 L HN 0.483 nan 8.230 nan 0.000 0.426 403 N N 2.915 121.686 118.700 0.119 0.000 2.483 403 N HA 0.159 4.900 4.740 0.000 0.000 0.264 403 N C -0.347 175.291 175.510 0.213 0.000 1.197 403 N CA 0.427 53.558 53.050 0.135 0.000 0.927 403 N CB 0.685 39.283 38.487 0.185 0.000 1.065 403 N HN 0.476 nan 8.380 nan 0.000 0.461 404 H N -0.981 118.112 119.070 0.039 0.000 2.950 404 H HA 0.298 4.854 4.556 0.000 0.000 0.307 404 H C -1.814 173.514 175.328 0.001 0.000 1.403 404 H CA -0.839 55.307 56.048 0.163 0.000 1.145 404 H CB 0.374 30.258 29.762 0.204 0.000 1.844 404 H HN 0.425 nan 8.280 nan 0.000 0.515 405 W N 1.411 122.944 121.300 0.389 0.000 2.619 405 W HA 0.515 5.175 4.660 0.000 0.000 0.327 405 W C -0.546 176.166 176.519 0.322 0.000 1.027 405 W CA -0.698 56.812 57.345 0.275 0.000 1.233 405 W CB 1.690 31.219 29.460 0.115 0.000 1.370 405 W HN 0.310 nan 8.180 nan 0.000 0.453 406 L N 5.119 126.572 121.223 0.382 0.000 2.295 406 L HA 0.474 4.814 4.340 0.000 0.000 0.288 406 L C -0.294 176.667 176.870 0.151 0.000 1.079 406 L CA -0.673 54.295 54.840 0.213 0.000 0.830 406 L CB -0.016 42.056 42.059 0.022 0.000 1.200 406 L HN 0.082 nan 8.230 nan 0.000 0.438 407 V N 2.433 122.440 119.914 0.154 0.000 2.588 407 V HA 0.560 4.680 4.120 0.000 0.000 0.304 407 V C -0.099 176.023 176.094 0.047 0.000 1.042 407 V CA -0.462 61.856 62.300 0.030 0.000 0.877 407 V CB 2.122 34.013 31.823 0.114 0.000 0.996 407 V HN 0.833 nan 8.190 nan 0.000 0.425 408 S N 3.231 118.907 115.700 -0.040 0.000 2.549 408 S HA 0.988 5.458 4.470 0.000 0.000 0.280 408 S C -0.752 173.874 174.600 0.044 0.000 1.109 408 S CA -0.136 58.098 58.200 0.057 0.000 0.905 408 S CB 2.369 65.618 63.200 0.082 0.000 1.081 408 S HN 1.742 nan 8.310 nan 0.000 0.477 409 A N 1.477 124.370 122.820 0.122 0.000 2.594 409 A HA 0.895 5.215 4.320 0.000 0.000 0.295 409 A C -1.560 176.021 177.584 -0.006 0.000 1.071 409 A CA -0.879 51.178 52.037 0.035 0.000 0.685 409 A CB 1.036 20.171 19.000 0.226 0.000 1.285 409 A HN 2.001 nan 8.150 nan 0.000 0.405 410 Y N -1.278 118.930 120.300 -0.154 0.000 2.624 410 Y HA 0.751 5.301 4.550 0.000 0.000 0.334 410 Y C -1.616 174.142 175.900 -0.236 0.000 1.155 410 Y CA -1.409 56.551 58.100 -0.234 0.000 1.046 410 Y CB 0.788 39.138 38.460 -0.183 0.000 1.316 410 Y HN 0.581 nan 8.280 nan 0.000 0.457 411 L N 3.271 124.453 121.223 -0.068 0.000 2.334 411 L HA 0.870 5.210 4.340 0.000 0.000 0.275 411 L C -0.378 176.502 176.870 0.016 0.000 1.036 411 L CA -1.481 53.334 54.840 -0.042 0.000 0.807 411 L CB 1.846 43.908 42.059 0.005 0.000 1.231 411 L HN 0.709 nan 8.230 nan 0.000 0.438 412 V N -0.952 119.008 119.914 0.077 0.000 2.823 412 V HA 0.822 4.942 4.120 0.000 0.000 0.312 412 V C -1.345 174.867 176.094 0.196 0.000 1.072 412 V CA -0.495 61.816 62.300 0.018 0.000 0.937 412 V CB 1.624 33.497 31.823 0.083 0.000 1.013 412 V HN 0.955 nan 8.190 nan 0.000 0.430 413 W N 1.377 122.749 121.300 0.119 0.000 3.059 413 W HA 0.817 5.477 4.660 0.000 0.000 0.329 413 W C -1.389 175.191 176.519 0.101 0.000 1.246 413 W CA -0.863 56.539 57.345 0.095 0.000 1.190 413 W CB 0.736 30.247 29.460 0.085 0.000 1.423 413 W HN 0.690 nan 8.180 nan 0.000 0.571 414 E N 1.527 121.993 120.200 0.443 0.000 2.222 414 E HA 0.419 4.769 4.350 0.000 0.000 0.272 414 E C -0.169 176.651 176.600 0.367 0.000 0.982 414 E CA -0.922 55.663 56.400 0.309 0.000 0.842 414 E CB 2.139 31.942 29.700 0.171 0.000 1.144 414 E HN 0.474 nan 8.360 nan 0.000 0.397 415 E N 0.000 120.365 120.200 0.275 0.000 2.725 415 E HA 0.000 4.350 4.350 0.000 0.000 0.291 415 E CA 0.000 56.522 56.400 0.204 0.000 0.976 415 E CB 0.000 29.846 29.700 0.243 0.000 0.812 415 E HN 0.000 nan 8.360 nan 0.000 0.440