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 2b3z_1_C DATA FIRST_RESID 1 DATA SEQUENCE MEEYYMKLAL DLAKQGEGQT ESNPLVGAVV VKDGQIVGMG AHLKYGEAHA DATA SEQUENCE EVHAIHMAGA HAEGADIYVT LEPCSHYGKT PPCAELIINS GIKRVFVAMR DATA SEQUENCE DPNPLVAGRG ISMMKEAGIE VREGILADQA ERLNEKFLHF MRTGLPYVTL DATA SEQUENCE KAAASLDGKI ATSTGDSKWI TSEAARQDAQ QYRKTHQSIL VGVGTVKADN DATA SEQUENCE PSLTCRLPNV TKQPVRVILD TVLSIPEDAK VICDQIAPTW IFTTARADEE DATA SEQUENCE KKKRLSAFGV NIFTLETERI QIPDVLKILA EEGIMSVYVE GGSAVHGSFV DATA SEQUENCE KEGCFQEIIF YFAPKLIGGT HAPSLISGEG FQSMKDVPLL QFTDITQIGR DATA SEQUENCE DIKLTAKPT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.068 176.300 -0.387 0.000 1.140 1 M CA 0.000 55.112 55.300 -0.313 0.000 0.988 1 M CB 0.000 32.435 32.600 -0.275 0.000 1.302 2 E N 1.018 121.116 120.200 -0.171 0.000 2.152 2 E HA -0.144 4.207 4.350 0.000 0.000 0.192 2 E C 1.552 178.100 176.600 -0.086 0.000 0.983 2 E CA 1.564 57.914 56.400 -0.084 0.000 0.818 2 E CB 0.175 29.868 29.700 -0.012 0.000 0.758 2 E HN 0.418 nan 8.360 nan 0.000 0.467 3 E N -0.103 120.059 120.200 -0.064 0.000 2.038 3 E HA -0.251 4.099 4.350 0.000 0.000 0.195 3 E C 1.716 178.270 176.600 -0.077 0.000 1.000 3 E CA 1.303 57.681 56.400 -0.036 0.000 0.803 3 E CB -0.209 29.477 29.700 -0.024 0.000 0.750 3 E HN 0.319 nan 8.360 nan 0.000 0.448 4 Y N -0.141 120.001 120.300 -0.263 0.000 2.097 4 Y HA -0.324 4.226 4.550 0.000 0.000 0.282 4 Y C 1.908 177.657 175.900 -0.252 0.000 1.152 4 Y CA 2.177 60.105 58.100 -0.287 0.000 1.136 4 Y CB -0.622 37.582 38.460 -0.427 0.000 0.975 4 Y HN 0.214 nan 8.280 nan 0.000 0.498 5 Y N -1.655 118.556 120.300 -0.148 0.000 2.165 5 Y HA -0.330 4.220 4.550 0.000 0.000 0.286 5 Y C 2.614 178.283 175.900 -0.384 0.000 1.155 5 Y CA 0.740 58.557 58.100 -0.470 0.000 1.164 5 Y CB -0.235 37.413 38.460 -1.354 0.000 0.978 5 Y HN 0.192 nan 8.280 nan 0.000 0.513 6 M N 0.036 119.582 119.600 -0.091 0.000 2.254 6 M HA -0.147 4.333 4.480 0.000 0.000 0.265 6 M C 2.056 178.350 176.300 -0.010 0.000 1.066 6 M CA 1.374 56.713 55.300 0.065 0.000 1.123 6 M CB -0.546 32.141 32.600 0.146 0.000 1.388 6 M HN 0.085 nan 8.290 nan 0.000 0.425 7 K N 0.859 121.202 120.400 -0.095 0.000 2.025 7 K HA -0.057 4.263 4.320 0.000 0.000 0.207 7 K C 1.882 178.393 176.600 -0.148 0.000 1.049 7 K CA 1.156 57.363 56.287 -0.133 0.000 0.933 7 K CB -0.842 31.528 32.500 -0.216 0.000 0.714 7 K HN 0.273 nan 8.250 nan 0.000 0.438 8 L N 0.138 121.237 121.223 -0.206 0.000 2.043 8 L HA -0.219 4.122 4.340 0.000 0.000 0.212 8 L C 2.109 178.946 176.870 -0.055 0.000 1.075 8 L CA 1.993 56.743 54.840 -0.150 0.000 0.752 8 L CB -0.678 41.323 42.059 -0.097 0.000 0.891 8 L HN 0.365 nan 8.230 nan 0.000 0.432 9 A N -0.422 122.390 122.820 -0.015 0.000 1.972 9 A HA -0.174 4.146 4.320 0.000 0.000 0.219 9 A C 2.145 179.737 177.584 0.013 0.000 1.169 9 A CA 1.289 53.343 52.037 0.027 0.000 0.635 9 A CB -0.483 18.567 19.000 0.084 0.000 0.810 9 A HN 0.502 nan 8.150 nan 0.000 0.446 10 L N -0.650 120.569 121.223 -0.006 0.000 2.044 10 L HA -0.147 4.194 4.340 0.000 0.000 0.205 10 L C 2.074 178.930 176.870 -0.022 0.000 1.075 10 L CA 1.358 56.191 54.840 -0.011 0.000 0.747 10 L CB -0.600 41.449 42.059 -0.017 0.000 0.903 10 L HN 0.292 nan 8.230 nan 0.000 0.435 11 D N 0.038 120.414 120.400 -0.041 0.000 2.144 11 D HA -0.158 4.482 4.640 0.000 0.000 0.199 11 D C 2.191 178.474 176.300 -0.029 0.000 0.984 11 D CA 1.143 55.118 54.000 -0.042 0.000 0.834 11 D CB -0.037 40.726 40.800 -0.062 0.000 0.955 11 D HN 0.129 nan 8.370 nan 0.000 0.465 12 L N 1.034 122.245 121.223 -0.020 0.000 2.093 12 L HA -0.049 4.291 4.340 0.000 0.000 0.208 12 L C 2.473 179.342 176.870 -0.001 0.000 1.085 12 L CA 0.978 55.813 54.840 -0.009 0.000 0.755 12 L CB -1.132 40.930 42.059 0.005 0.000 0.904 12 L HN -0.068 nan 8.230 nan 0.000 0.435 13 A N -0.901 121.920 122.820 0.002 0.000 1.877 13 A HA -0.205 4.115 4.320 0.000 0.000 0.216 13 A C 2.336 179.915 177.584 -0.008 0.000 1.186 13 A CA 1.447 53.488 52.037 0.005 0.000 0.620 13 A CB -0.399 18.601 19.000 0.001 0.000 0.822 13 A HN 0.227 nan 8.150 nan 0.000 0.443 14 K N -0.691 119.699 120.400 -0.017 0.000 2.113 14 K HA -0.198 4.122 4.320 0.000 0.000 0.208 14 K C 1.996 178.579 176.600 -0.028 0.000 1.047 14 K CA 1.638 57.910 56.287 -0.025 0.000 0.928 14 K CB -0.305 32.179 32.500 -0.027 0.000 0.716 14 K HN 0.460 nan 8.250 nan 0.000 0.446 15 Q N -0.434 119.351 119.800 -0.025 0.000 2.368 15 Q HA -0.079 4.261 4.340 0.000 0.000 0.210 15 Q C 1.748 177.728 176.000 -0.034 0.000 0.982 15 Q CA 1.325 57.110 55.803 -0.030 0.000 0.884 15 Q CB -0.469 28.251 28.738 -0.029 0.000 0.933 15 Q HN 0.466 nan 8.270 nan 0.000 0.460 16 G N -0.666 108.116 108.800 -0.030 0.000 2.683 16 G HA2 -0.111 3.849 3.960 0.000 0.000 0.213 16 G HA3 -0.111 3.849 3.960 0.000 0.000 0.213 16 G C 0.034 174.903 174.900 -0.051 0.000 1.142 16 G CA -0.016 45.059 45.100 -0.042 0.000 0.793 16 G HN 0.348 nan 8.290 nan 0.000 0.534 17 E N 0.786 120.959 120.200 -0.045 0.000 3.666 17 E HA 0.102 4.452 4.350 0.000 0.000 0.292 17 E C 1.301 177.866 176.600 -0.058 0.000 0.764 17 E CA 0.749 57.118 56.400 -0.051 0.000 1.027 17 E CB -0.800 28.872 29.700 -0.047 0.000 0.873 17 E HN 0.680 nan 8.360 nan 0.000 0.551 18 G N 4.343 113.103 108.800 -0.066 0.000 2.393 18 G HA2 -0.323 3.637 3.960 0.000 0.000 0.299 18 G HA3 -0.323 3.637 3.960 0.000 0.000 0.299 18 G C 0.362 175.223 174.900 -0.064 0.000 0.990 18 G CA 0.810 45.869 45.100 -0.069 0.000 1.118 18 G HN 0.644 nan 8.290 nan 0.000 0.513 19 Q N -1.808 117.952 119.800 -0.067 0.000 2.040 19 Q HA 0.099 4.439 4.340 0.000 0.000 0.212 19 Q C 1.967 177.925 176.000 -0.070 0.000 0.766 19 Q CA 0.728 56.493 55.803 -0.063 0.000 0.967 19 Q CB 0.743 29.442 28.738 -0.066 0.000 1.202 19 Q HN 0.668 nan 8.270 nan 0.000 0.446 20 T N -2.569 111.937 114.554 -0.080 0.000 3.010 20 T HA 0.102 4.452 4.350 0.000 0.000 0.257 20 T C 0.924 175.586 174.700 -0.062 0.000 1.020 20 T CA 0.599 62.661 62.100 -0.063 0.000 0.938 20 T CB 0.286 69.117 68.868 -0.061 0.000 1.049 20 T HN 0.432 nan 8.240 nan 0.000 0.522 21 E N 1.334 121.472 120.200 -0.104 0.000 3.418 21 E HA -0.436 3.914 4.350 0.000 0.000 0.455 21 E C 1.426 177.934 176.600 -0.154 0.000 1.600 21 E CA 1.725 58.031 56.400 -0.157 0.000 1.186 21 E CB -2.032 27.525 29.700 -0.239 0.000 1.319 21 E HN 0.319 nan 8.360 nan 0.000 0.429 22 S N 1.857 117.404 115.700 -0.255 0.000 2.348 22 S HA -0.107 4.363 4.470 0.000 0.000 0.221 22 S C 0.739 175.356 174.600 0.029 0.000 1.033 22 S CA 1.042 59.160 58.200 -0.138 0.000 1.010 22 S CB -0.680 62.396 63.200 -0.206 0.000 0.891 22 S HN 0.402 nan 8.310 nan 0.000 0.442 23 N N 2.731 121.479 118.700 0.081 0.000 2.345 23 N HA 0.132 4.872 4.740 0.000 0.000 0.243 23 N C -2.404 173.066 175.510 -0.065 0.000 1.246 23 N CA -0.586 52.538 53.050 0.124 0.000 0.863 23 N CB -0.142 38.591 38.487 0.410 0.000 1.096 23 N HN 0.420 nan 8.380 nan 0.000 0.446 24 P HA 0.193 nan 4.420 nan 0.000 0.278 24 P C -0.575 176.591 177.300 -0.224 0.000 1.266 24 P CA -0.591 62.159 63.100 -0.584 0.000 0.807 24 P CB 0.817 31.680 31.700 -1.395 0.000 1.094 25 L N 1.380 122.501 121.223 -0.169 0.000 2.281 25 L HA 0.278 4.618 4.340 0.000 0.000 0.285 25 L C 0.198 177.028 176.870 -0.066 0.000 1.074 25 L CA -0.129 54.675 54.840 -0.060 0.000 0.817 25 L CB 0.316 42.345 42.059 -0.049 0.000 1.168 25 L HN 0.127 nan 8.230 nan 0.000 0.434 26 V N 2.152 122.056 119.914 -0.016 0.000 2.709 26 V HA 0.876 4.996 4.120 0.000 0.000 0.308 26 V C 0.327 176.439 176.094 0.031 0.000 1.062 26 V CA -0.781 61.504 62.300 -0.025 0.000 0.901 26 V CB 1.879 33.646 31.823 -0.094 0.000 1.003 26 V HN 0.810 nan 8.190 nan 0.000 0.425 27 G N 1.844 110.662 108.800 0.031 0.000 2.495 27 G HA2 0.795 4.755 3.960 0.000 0.000 0.318 27 G HA3 0.795 4.755 3.960 0.000 0.000 0.318 27 G C -0.922 174.020 174.900 0.070 0.000 1.257 27 G CA -0.409 44.722 45.100 0.052 0.000 0.962 27 G HN 1.196 nan 8.290 nan 0.000 0.483 28 A N 0.679 123.550 122.820 0.084 0.000 2.374 28 A HA 0.761 5.081 4.320 0.000 0.000 0.305 28 A C -0.820 176.822 177.584 0.097 0.000 1.053 28 A CA -0.667 51.430 52.037 0.100 0.000 0.726 28 A CB 1.931 20.988 19.000 0.096 0.000 1.229 28 A HN 2.102 nan 8.150 nan 0.000 0.431 29 V N 2.320 122.305 119.914 0.118 0.000 2.524 29 V HA 0.694 4.814 4.120 0.000 0.000 0.297 29 V C -1.148 174.995 176.094 0.082 0.000 1.035 29 V CA -0.483 61.858 62.300 0.068 0.000 0.867 29 V CB 1.329 33.156 31.823 0.007 0.000 1.004 29 V HN 0.728 nan 8.190 nan 0.000 0.426 30 V N 6.666 126.604 119.914 0.040 0.000 2.406 30 V HA 0.489 4.609 4.120 0.000 0.000 0.272 30 V C 0.208 176.273 176.094 -0.047 0.000 1.043 30 V CA -0.177 62.146 62.300 0.038 0.000 0.915 30 V CB 1.444 33.297 31.823 0.049 0.000 0.988 30 V HN 0.871 nan 8.190 nan 0.000 0.466 31 V N 5.945 125.824 119.914 -0.058 0.000 2.495 31 V HA 0.792 4.912 4.120 0.000 0.000 0.298 31 V C -0.497 175.578 176.094 -0.032 0.000 1.031 31 V CA -0.612 61.594 62.300 -0.157 0.000 0.871 31 V CB 1.957 33.518 31.823 -0.436 0.000 0.988 31 V HN 0.921 nan 8.190 nan 0.000 0.432 32 K N 4.456 124.832 120.400 -0.040 0.000 2.471 32 K HA 0.500 4.820 4.320 0.000 0.000 0.252 32 K C -0.373 176.215 176.600 -0.020 0.000 0.938 32 K CA -0.170 56.112 56.287 -0.008 0.000 0.796 32 K CB 1.194 33.691 32.500 -0.005 0.000 1.161 32 K HN 0.706 nan 8.250 nan 0.000 0.425 33 D N 3.830 124.237 120.400 0.012 0.000 2.701 33 D HA -0.196 4.444 4.640 0.000 0.000 0.235 33 D C 0.568 176.875 176.300 0.012 0.000 1.155 33 D CA 1.923 55.929 54.000 0.011 0.000 0.649 33 D CB -1.228 39.566 40.800 -0.010 0.000 1.050 33 D HN 1.079 nan 8.370 nan 0.000 0.425 34 G N -0.408 108.417 108.800 0.042 0.000 2.155 34 G HA2 -0.342 3.618 3.960 0.000 0.000 0.257 34 G HA3 -0.342 3.618 3.960 0.000 0.000 0.257 34 G C 0.088 175.017 174.900 0.048 0.000 0.983 34 G CA 0.726 45.867 45.100 0.069 0.000 0.676 34 G HN 0.543 nan 8.290 nan 0.000 0.528 35 Q N -0.524 119.271 119.800 -0.009 0.000 2.353 35 Q HA 0.635 4.975 4.340 0.000 0.000 0.268 35 Q C 0.032 175.984 176.000 -0.079 0.000 1.045 35 Q CA -1.013 54.766 55.803 -0.039 0.000 0.811 35 Q CB 2.131 30.822 28.738 -0.078 0.000 1.305 35 Q HN 0.370 nan 8.270 nan 0.000 0.447 36 I N 2.057 122.591 120.570 -0.058 0.000 2.452 36 I HA -0.018 4.152 4.170 0.000 0.000 0.287 36 I C 0.799 176.885 176.117 -0.051 0.000 1.079 36 I CA 0.045 61.298 61.300 -0.078 0.000 1.387 36 I CB 0.976 38.966 38.000 -0.017 0.000 1.404 36 I HN 0.491 nan 8.210 nan 0.000 0.522 37 V N 5.583 125.472 119.914 -0.042 0.000 3.502 37 V HA 0.505 4.625 4.120 0.000 0.000 0.288 37 V C 0.417 176.537 176.094 0.042 0.000 1.461 37 V CA 0.470 62.771 62.300 0.001 0.000 1.029 37 V CB 0.712 32.541 31.823 0.009 0.000 0.843 37 V HN 0.803 nan 8.190 nan 0.000 0.438 38 G N 0.998 109.815 108.800 0.028 0.000 2.766 38 G HA2 0.641 4.601 3.960 0.000 0.000 0.297 38 G HA3 0.641 4.601 3.960 0.000 0.000 0.297 38 G C -1.423 173.506 174.900 0.048 0.000 1.431 38 G CA -0.611 44.520 45.100 0.052 0.000 1.042 38 G HN 0.126 nan 8.290 nan 0.000 0.542 39 M N 1.220 120.856 119.600 0.061 0.000 2.324 39 M HA 0.651 5.131 4.480 0.000 0.000 0.288 39 M C -0.073 176.272 176.300 0.074 0.000 1.097 39 M CA -0.541 54.792 55.300 0.055 0.000 0.928 39 M CB 2.824 35.444 32.600 0.034 0.000 1.648 39 M HN 0.814 nan 8.290 nan 0.000 0.460 40 G N 1.423 110.277 108.800 0.089 0.000 2.690 40 G HA2 0.942 4.902 3.960 0.000 0.000 0.291 40 G HA3 0.942 4.902 3.960 0.000 0.000 0.291 40 G C -2.228 172.744 174.900 0.119 0.000 1.403 40 G CA -0.592 44.586 45.100 0.130 0.000 0.864 40 G HN 0.909 nan 8.290 nan 0.000 0.480 41 A N -0.139 122.776 122.820 0.158 0.000 2.612 41 A HA 0.722 5.042 4.320 0.000 0.000 0.293 41 A C -1.289 176.449 177.584 0.257 0.000 1.075 41 A CA -0.690 51.433 52.037 0.142 0.000 0.680 41 A CB 1.164 20.198 19.000 0.057 0.000 1.279 41 A HN 0.971 nan 8.150 nan 0.000 0.411 42 H N 1.946 121.072 119.070 0.093 0.000 2.782 42 H HA 0.438 4.995 4.556 0.000 0.000 0.285 42 H C -0.019 175.359 175.328 0.083 0.000 1.093 42 H CA -0.265 55.853 56.048 0.118 0.000 1.410 42 H CB 0.584 30.383 29.762 0.063 0.000 1.439 42 H HN 0.541 nan 8.280 nan 0.000 0.469 43 L N 3.811 125.012 121.223 -0.036 0.000 2.357 43 L HA 0.223 4.563 4.340 0.000 0.000 0.211 43 L C 0.479 177.241 176.870 -0.181 0.000 1.075 43 L CA 0.590 55.371 54.840 -0.100 0.000 0.830 43 L CB 0.178 42.209 42.059 -0.048 0.000 0.996 43 L HN 0.441 nan 8.230 nan 0.000 0.467 44 K N -0.535 119.703 120.400 -0.269 0.000 2.508 44 K HA 0.258 4.578 4.320 0.000 0.000 0.260 44 K C -1.418 175.084 176.600 -0.164 0.000 0.949 44 K CA -0.780 55.406 56.287 -0.168 0.000 0.834 44 K CB 2.701 35.170 32.500 -0.051 0.000 1.365 44 K HN -0.201 nan 8.250 nan 0.000 0.437 45 Y N 0.362 120.577 120.300 -0.142 0.000 2.712 45 Y HA 0.012 4.563 4.550 0.000 0.000 0.333 45 Y C 1.297 177.216 175.900 0.033 0.000 1.225 45 Y CA 1.611 59.695 58.100 -0.027 0.000 1.499 45 Y CB 0.457 38.915 38.460 -0.003 0.000 1.288 45 Y HN 0.994 nan 8.280 nan 0.000 0.575 46 G N 3.526 112.106 108.800 -0.367 0.000 2.196 46 G HA2 -0.314 3.646 3.960 0.000 0.000 0.268 46 G HA3 -0.314 3.646 3.960 0.000 0.000 0.268 46 G C 0.052 174.860 174.900 -0.154 0.000 0.975 46 G CA 0.600 45.444 45.100 -0.427 0.000 0.648 46 G HN 0.668 nan 8.290 nan 0.000 0.538 47 E N -0.161 120.036 120.200 -0.004 0.000 2.284 47 E HA 0.671 5.021 4.350 0.000 0.000 0.255 47 E C 0.924 177.539 176.600 0.025 0.000 1.052 47 E CA -0.612 55.787 56.400 -0.001 0.000 0.904 47 E CB 0.868 30.577 29.700 0.015 0.000 1.217 47 E HN 0.703 nan 8.360 nan 0.000 0.438 48 A N 0.999 123.773 122.820 -0.078 0.000 2.598 48 A HA -0.081 4.239 4.320 0.000 0.000 0.239 48 A C -0.440 177.101 177.584 -0.072 0.000 1.032 48 A CA 0.820 52.711 52.037 -0.244 0.000 0.760 48 A CB -0.479 18.214 19.000 -0.512 0.000 0.946 48 A HN 0.549 nan 8.150 nan 0.000 0.512 49 H N 0.910 119.880 119.070 -0.168 0.000 2.581 49 H HA 0.323 4.879 4.556 0.000 0.000 0.369 49 H C 1.653 176.943 175.328 -0.063 0.000 1.351 49 H CA -0.106 55.839 56.048 -0.172 0.000 1.434 49 H CB 0.812 30.437 29.762 -0.228 0.000 1.558 49 H HN 0.790 nan 8.280 nan 0.000 0.608 50 A N 1.267 124.179 122.820 0.154 0.000 1.877 50 A HA -0.204 4.116 4.320 0.000 0.000 0.216 50 A C 2.035 179.697 177.584 0.130 0.000 1.186 50 A CA 1.797 53.946 52.037 0.187 0.000 0.620 50 A CB -0.520 18.550 19.000 0.117 0.000 0.822 50 A HN 0.809 nan 8.150 nan 0.000 0.443 51 E N -0.135 120.107 120.200 0.070 0.000 2.118 51 E HA -0.125 4.225 4.350 0.000 0.000 0.195 51 E C 1.885 178.516 176.600 0.053 0.000 0.992 51 E CA 1.278 57.713 56.400 0.058 0.000 0.804 51 E CB -0.497 29.221 29.700 0.030 0.000 0.741 51 E HN 0.376 nan 8.360 nan 0.000 0.458 52 V N 0.676 120.594 119.914 0.007 0.000 2.261 52 V HA -0.306 3.815 4.120 0.000 0.000 0.246 52 V C 1.853 177.953 176.094 0.011 0.000 1.047 52 V CA 2.302 64.577 62.300 -0.042 0.000 1.015 52 V CB -0.715 31.011 31.823 -0.161 0.000 0.642 52 V HN 0.357 nan 8.190 nan 0.000 0.446 53 H N 0.139 119.254 119.070 0.076 0.000 2.319 53 H HA -0.127 4.429 4.556 0.000 0.000 0.299 53 H C 2.317 177.708 175.328 0.105 0.000 1.092 53 H CA 1.625 57.721 56.048 0.080 0.000 1.302 53 H CB -0.303 29.498 29.762 0.065 0.000 1.373 53 H HN 0.457 nan 8.280 nan 0.000 0.497 54 A N 0.861 123.814 122.820 0.221 0.000 1.865 54 A HA -0.184 4.136 4.320 0.000 0.000 0.217 54 A C 2.216 179.873 177.584 0.122 0.000 1.191 54 A CA 1.849 53.975 52.037 0.148 0.000 0.623 54 A CB -0.637 18.433 19.000 0.116 0.000 0.826 54 A HN 0.242 nan 8.150 nan 0.000 0.444 55 I N -0.425 120.209 120.570 0.107 0.000 2.264 55 I HA -0.243 3.927 4.170 0.000 0.000 0.248 55 I C 2.408 178.571 176.117 0.078 0.000 1.111 55 I CA 1.776 63.123 61.300 0.078 0.000 1.382 55 I CB -0.756 37.281 38.000 0.061 0.000 1.060 55 I HN 0.574 nan 8.210 nan 0.000 0.418 56 H N 0.198 119.294 119.070 0.044 0.000 2.389 56 H HA -0.143 4.413 4.556 0.000 0.000 0.299 56 H C 2.173 177.528 175.328 0.045 0.000 1.081 56 H CA 1.787 57.858 56.048 0.038 0.000 1.345 56 H CB -0.039 29.749 29.762 0.043 0.000 1.393 56 H HN 0.328 nan 8.280 nan 0.000 0.520 57 M N 0.142 119.822 119.600 0.133 0.000 2.229 57 M HA -0.070 4.410 4.480 0.000 0.000 0.264 57 M C 2.342 178.656 176.300 0.022 0.000 1.063 57 M CA 1.529 56.883 55.300 0.091 0.000 1.114 57 M CB -0.127 32.550 32.600 0.129 0.000 1.387 57 M HN 0.293 nan 8.290 nan 0.000 0.420 58 A N 0.366 123.204 122.820 0.030 0.000 2.014 58 A HA 0.258 4.578 4.320 0.000 0.000 0.218 58 A C 1.697 179.278 177.584 -0.004 0.000 1.163 58 A CA 1.274 53.344 52.037 0.055 0.000 0.652 58 A CB -1.289 17.749 19.000 0.064 0.000 0.808 58 A HN 0.735 nan 8.150 nan 0.000 0.449 59 G N -0.901 107.839 108.800 -0.100 0.000 2.634 59 G HA2 -0.135 3.825 3.960 0.000 0.000 0.309 59 G HA3 -0.135 3.825 3.960 0.000 0.000 0.309 59 G C 1.372 176.193 174.900 -0.132 0.000 1.265 59 G CA 1.505 46.506 45.100 -0.164 0.000 0.998 59 G HN 1.530 nan 8.290 nan 0.000 0.551 60 A N -1.247 121.449 122.820 -0.206 0.000 2.121 60 A HA 0.139 4.459 4.320 0.000 0.000 0.218 60 A C 1.850 179.353 177.584 -0.135 0.000 1.154 60 A CA 2.099 54.028 52.037 -0.179 0.000 0.679 60 A CB -0.570 18.304 19.000 -0.210 0.000 0.795 60 A HN 0.816 nan 8.150 nan 0.000 0.458 61 H N -0.945 118.114 119.070 -0.019 0.000 2.546 61 H HA 0.160 4.716 4.556 0.000 0.000 0.277 61 H C 2.297 177.623 175.328 -0.004 0.000 1.004 61 H CA 0.422 56.465 56.048 -0.009 0.000 1.231 61 H CB 0.136 29.892 29.762 -0.010 0.000 1.382 61 H HN 0.565 nan 8.280 nan 0.000 0.580 62 A N 1.040 123.910 122.820 0.084 0.000 1.972 62 A HA -0.166 4.154 4.320 0.000 0.000 0.219 62 A C 1.141 178.752 177.584 0.044 0.000 1.169 62 A CA 0.590 52.659 52.037 0.055 0.000 0.635 62 A CB -0.219 18.797 19.000 0.026 0.000 0.810 62 A HN 0.377 nan 8.150 nan 0.000 0.446 63 E N -0.573 119.648 120.200 0.035 0.000 2.493 63 E HA 0.329 4.679 4.350 0.000 0.000 0.255 63 E C 1.139 177.762 176.600 0.038 0.000 0.999 63 E CA 1.008 57.425 56.400 0.028 0.000 0.934 63 E CB -0.269 29.441 29.700 0.017 0.000 0.940 63 E HN 0.731 nan 8.360 nan 0.000 0.473 64 G N 2.627 111.445 108.800 0.030 0.000 2.168 64 G HA2 -0.283 3.677 3.960 0.000 0.000 0.257 64 G HA3 -0.283 3.677 3.960 0.000 0.000 0.257 64 G C 0.355 175.281 174.900 0.043 0.000 0.997 64 G CA 0.267 45.386 45.100 0.032 0.000 0.708 64 G HN 0.778 nan 8.290 nan 0.000 0.520 65 A N -0.942 121.906 122.820 0.048 0.000 2.298 65 A HA 0.783 5.104 4.320 0.000 0.000 0.302 65 A C 0.068 177.692 177.584 0.067 0.000 1.177 65 A CA -0.069 52.003 52.037 0.059 0.000 0.912 65 A CB 0.784 19.819 19.000 0.059 0.000 1.331 65 A HN 0.199 nan 8.150 nan 0.000 0.504 66 D N -0.912 119.546 120.400 0.096 0.000 2.374 66 D HA 0.652 5.292 4.640 0.000 0.000 0.239 66 D C -0.976 175.397 176.300 0.120 0.000 0.991 66 D CA 0.063 54.144 54.000 0.135 0.000 0.960 66 D CB 2.023 42.986 40.800 0.272 0.000 1.284 66 D HN 0.452 nan 8.370 nan 0.000 0.512 67 I N 0.501 121.126 120.570 0.091 0.000 2.692 67 I HA 0.301 4.471 4.170 0.000 0.000 0.293 67 I C -1.680 174.473 176.117 0.059 0.000 1.200 67 I CA -0.709 60.662 61.300 0.119 0.000 1.036 67 I CB 1.436 39.480 38.000 0.074 0.000 1.258 67 I HN 0.263 nan 8.210 nan 0.000 0.421 68 Y N 6.070 126.438 120.300 0.113 0.000 2.360 68 Y HA 0.629 5.179 4.550 0.000 0.000 0.337 68 Y C -0.172 175.785 175.900 0.095 0.000 1.039 68 Y CA -0.761 57.424 58.100 0.142 0.000 1.109 68 Y CB 2.014 40.524 38.460 0.083 0.000 1.201 68 Y HN 0.314 nan 8.280 nan 0.000 0.458 69 V N -1.030 118.999 119.914 0.192 0.000 2.686 69 V HA 0.327 4.447 4.120 0.000 0.000 0.306 69 V C 0.409 176.563 176.094 0.100 0.000 1.065 69 V CA -0.530 61.839 62.300 0.115 0.000 0.894 69 V CB 1.165 33.022 31.823 0.057 0.000 1.004 69 V HN 0.896 nan 8.190 nan 0.000 0.424 70 T N 1.769 116.367 114.554 0.073 0.000 2.915 70 T HA 0.098 4.449 4.350 0.000 0.000 0.269 70 T C 0.366 175.085 174.700 0.031 0.000 1.071 70 T CA 1.496 63.628 62.100 0.054 0.000 1.132 70 T CB -0.162 68.724 68.868 0.030 0.000 0.878 70 T HN 0.849 nan 8.240 nan 0.000 0.479 71 L N 0.943 122.170 121.223 0.006 0.000 2.431 71 L HA 0.441 4.782 4.340 0.000 0.000 0.266 71 L C -0.494 176.366 176.870 -0.017 0.000 0.978 71 L CA -0.971 53.862 54.840 -0.010 0.000 0.822 71 L CB 2.208 44.232 42.059 -0.058 0.000 1.310 71 L HN 0.238 nan 8.230 nan 0.000 0.409 72 E N 5.500 125.700 120.200 0.001 0.000 2.966 72 E HA -0.049 4.301 4.350 0.000 0.000 0.254 72 E C -2.085 174.497 176.600 -0.029 0.000 0.923 72 E CA -0.746 55.653 56.400 -0.003 0.000 0.960 72 E CB 0.385 30.093 29.700 0.015 0.000 0.901 72 E HN 0.370 nan 8.360 nan 0.000 0.525 73 P HA -0.061 nan 4.420 nan 0.000 0.264 73 P C -0.308 176.968 177.300 -0.041 0.000 1.193 73 P CA -0.348 62.724 63.100 -0.047 0.000 0.763 73 P CB 0.195 31.879 31.700 -0.026 0.000 0.810 74 C N 1.826 121.084 119.300 -0.071 0.000 2.703 74 C HA 0.273 4.733 4.460 0.000 0.000 0.411 74 C C 1.342 176.335 174.990 0.005 0.000 1.290 74 C CA 0.503 59.502 59.018 -0.031 0.000 2.054 74 C CB -0.564 27.142 27.740 -0.057 0.000 2.732 74 C HN 0.646 nan 8.230 nan 0.000 0.650 75 S N -1.043 114.695 115.700 0.065 0.000 2.701 75 S HA 0.150 4.620 4.470 0.000 0.000 0.242 75 S C -0.081 174.566 174.600 0.078 0.000 1.025 75 S CA -0.174 58.055 58.200 0.048 0.000 1.016 75 S CB -0.767 62.501 63.200 0.113 0.000 0.977 75 S HN 0.918 nan 8.310 nan 0.000 0.546 76 H N 1.943 121.000 119.070 -0.023 0.000 3.217 76 H HA 0.252 4.808 4.556 0.000 0.000 0.272 76 H C -0.687 174.603 175.328 -0.063 0.000 0.929 76 H CA 0.504 56.564 56.048 0.019 0.000 1.425 76 H CB -0.402 29.385 29.762 0.042 0.000 1.505 76 H HN 0.346 nan 8.280 nan 0.000 0.542 77 Y N 1.963 122.267 120.300 0.006 0.000 2.335 77 Y HA 0.449 4.999 4.550 0.000 0.000 0.323 77 Y C 1.398 177.294 175.900 -0.007 0.000 1.224 77 Y CA 1.112 59.216 58.100 0.008 0.000 1.241 77 Y CB 1.744 40.198 38.460 -0.009 0.000 1.235 77 Y HN 0.843 nan 8.280 nan 0.000 0.492 78 G N 1.480 110.386 108.800 0.177 0.000 1.781 78 G HA2 -0.219 3.741 3.960 0.000 0.000 0.082 78 G HA3 -0.219 3.741 3.960 0.000 0.000 0.082 78 G C 0.661 175.598 174.900 0.062 0.000 0.919 78 G CA -0.097 45.064 45.100 0.102 0.000 1.202 78 G HN 0.522 nan 8.290 nan 0.000 0.393 79 K N 1.142 121.567 120.400 0.041 0.000 2.520 79 K HA 0.204 4.524 4.320 0.000 0.000 0.197 79 K C -0.026 176.569 176.600 -0.008 0.000 1.043 79 K CA 1.740 58.036 56.287 0.015 0.000 0.944 79 K CB -0.226 32.279 32.500 0.009 0.000 0.770 79 K HN 0.497 nan 8.250 nan 0.000 0.480 80 T N 0.197 114.743 114.554 -0.013 0.000 2.831 80 T HA 0.212 4.563 4.350 0.000 0.000 0.333 80 T C -2.910 171.748 174.700 -0.069 0.000 1.684 80 T CA -1.052 61.023 62.100 -0.043 0.000 1.049 80 T CB 1.784 70.604 68.868 -0.079 0.000 1.518 80 T HN -0.185 nan 8.240 nan 0.000 0.491 81 P HA 0.372 nan 4.420 nan 0.000 0.276 81 P C -2.574 174.602 177.300 -0.208 0.000 1.230 81 P CA -1.186 61.827 63.100 -0.146 0.000 0.776 81 P CB -0.205 31.456 31.700 -0.064 0.000 0.888 82 P HA -0.022 nan 4.420 nan 0.000 0.267 82 P C 0.510 177.734 177.300 -0.128 0.000 1.200 82 P CA 0.083 63.029 63.100 -0.257 0.000 0.772 82 P CB 0.304 31.756 31.700 -0.415 0.000 0.855 83 C N 2.082 121.357 119.300 -0.041 0.000 2.411 83 C HA -0.153 4.307 4.460 0.000 0.000 0.279 83 C C 2.648 177.621 174.990 -0.027 0.000 1.288 83 C CA 1.623 60.632 59.018 -0.015 0.000 1.764 83 C CB -1.891 25.859 27.740 0.016 0.000 1.974 83 C HN 0.648 nan 8.230 nan 0.000 0.498 84 A N 0.115 122.912 122.820 -0.038 0.000 1.972 84 A HA -0.234 4.086 4.320 0.000 0.000 0.219 84 A C 2.110 179.684 177.584 -0.016 0.000 1.169 84 A CA 1.958 53.983 52.037 -0.021 0.000 0.635 84 A CB -0.522 18.473 19.000 -0.007 0.000 0.810 84 A HN 0.725 nan 8.150 nan 0.000 0.446 85 E N -0.116 120.058 120.200 -0.043 0.000 2.046 85 E HA -0.080 4.270 4.350 0.000 0.000 0.190 85 E C 1.901 178.496 176.600 -0.008 0.000 0.982 85 E CA 0.778 57.168 56.400 -0.017 0.000 0.800 85 E CB -0.191 29.477 29.700 -0.052 0.000 0.756 85 E HN 0.620 nan 8.360 nan 0.000 0.449 86 L N 0.769 121.980 121.223 -0.020 0.000 2.079 86 L HA -0.200 4.141 4.340 0.000 0.000 0.210 86 L C 2.480 179.352 176.870 0.003 0.000 1.081 86 L CA 0.875 55.712 54.840 -0.006 0.000 0.752 86 L CB -0.500 41.554 42.059 -0.008 0.000 0.896 86 L HN 0.262 nan 8.230 nan 0.000 0.433 87 I N 0.578 121.148 120.570 0.001 0.000 2.142 87 I HA -0.318 3.852 4.170 0.000 0.000 0.240 87 I C 2.582 178.701 176.117 0.004 0.000 1.078 87 I CA 1.872 63.175 61.300 0.004 0.000 1.343 87 I CB -0.284 37.715 38.000 -0.003 0.000 1.046 87 I HN 0.306 nan 8.210 nan 0.000 0.405 88 I N -0.596 119.977 120.570 0.004 0.000 2.286 88 I HA -0.192 3.979 4.170 0.000 0.000 0.245 88 I C 1.917 178.040 176.117 0.010 0.000 1.104 88 I CA 1.583 62.886 61.300 0.006 0.000 1.397 88 I CB -0.612 37.395 38.000 0.012 0.000 1.072 88 I HN 0.174 nan 8.210 nan 0.000 0.417 89 N N 1.697 120.404 118.700 0.012 0.000 2.519 89 N HA -0.143 4.597 4.740 0.000 0.000 0.186 89 N C 1.942 177.458 175.510 0.009 0.000 1.062 89 N CA 1.646 54.704 53.050 0.013 0.000 0.910 89 N CB -0.282 38.214 38.487 0.014 0.000 0.958 89 N HN 0.698 nan 8.380 nan 0.000 0.445 90 S N -1.330 114.375 115.700 0.008 0.000 2.517 90 S HA 0.263 4.733 4.470 0.000 0.000 0.214 90 S C 1.328 175.933 174.600 0.008 0.000 0.991 90 S CA 0.458 58.662 58.200 0.007 0.000 0.906 90 S CB 0.415 63.621 63.200 0.011 0.000 0.789 90 S HN 0.328 nan 8.310 nan 0.000 0.513 91 G N 1.641 110.446 108.800 0.008 0.000 2.132 91 G HA2 -0.171 3.789 3.960 0.000 0.000 0.228 91 G HA3 -0.171 3.789 3.960 0.000 0.000 0.228 91 G C -0.059 174.847 174.900 0.010 0.000 1.000 91 G CA -0.098 45.007 45.100 0.008 0.000 0.693 91 G HN 0.466 nan 8.290 nan 0.000 0.515 92 I N 0.537 121.112 120.570 0.009 0.000 2.710 92 I HA 0.065 4.235 4.170 0.000 0.000 0.286 92 I C 1.519 177.634 176.117 -0.002 0.000 1.181 92 I CA 0.759 62.064 61.300 0.008 0.000 1.430 92 I CB 1.055 39.057 38.000 0.003 0.000 1.367 92 I HN 0.295 nan 8.210 nan 0.000 0.577 93 K N 6.596 126.998 120.400 0.003 0.000 2.044 93 K HA 0.027 4.347 4.320 0.000 0.000 0.204 93 K C 0.429 177.003 176.600 -0.043 0.000 1.045 93 K CA 0.749 57.031 56.287 -0.007 0.000 0.951 93 K CB 0.470 32.978 32.500 0.014 0.000 0.738 93 K HN 0.725 nan 8.250 nan 0.000 0.443 94 R N -0.269 120.197 120.500 -0.057 0.000 2.698 94 R HA 0.449 4.790 4.340 0.000 0.000 0.275 94 R C -1.640 174.524 176.300 -0.228 0.000 1.001 94 R CA -0.900 55.095 56.100 -0.174 0.000 0.896 94 R CB 1.876 32.034 30.300 -0.237 0.000 1.218 94 R HN -0.071 nan 8.270 nan 0.000 0.462 95 V N 3.406 123.111 119.914 -0.349 0.000 2.628 95 V HA 0.636 4.756 4.120 0.000 0.000 0.306 95 V C -1.594 174.187 176.094 -0.522 0.000 1.045 95 V CA -0.768 61.359 62.300 -0.288 0.000 0.905 95 V CB 1.615 33.351 31.823 -0.146 0.000 0.997 95 V HN 0.716 nan 8.190 nan 0.000 0.436 96 F N 5.277 125.053 119.950 -0.290 0.000 2.403 96 F HA 0.600 5.127 4.527 0.000 0.000 0.355 96 F C -0.010 175.727 175.800 -0.106 0.000 1.119 96 F CA -0.728 57.126 58.000 -0.244 0.000 1.007 96 F CB 1.966 40.675 39.000 -0.485 0.000 1.194 96 F HN 0.220 nan 8.300 nan 0.000 0.443 97 V N 3.716 123.672 119.914 0.070 0.000 2.370 97 V HA 0.399 4.519 4.120 0.000 0.000 0.283 97 V C 0.791 176.942 176.094 0.095 0.000 1.023 97 V CA -0.409 61.932 62.300 0.069 0.000 0.857 97 V CB 1.210 33.047 31.823 0.022 0.000 0.985 97 V HN 0.963 nan 8.190 nan 0.000 0.443 98 A N 5.638 128.520 122.820 0.104 0.000 1.930 98 A HA 0.126 4.446 4.320 0.000 0.000 0.217 98 A C 0.834 178.462 177.584 0.073 0.000 1.175 98 A CA 1.812 53.908 52.037 0.098 0.000 0.627 98 A CB -0.110 18.945 19.000 0.091 0.000 0.815 98 A HN 0.980 nan 8.150 nan 0.000 0.443 99 M N -3.735 115.902 119.600 0.061 0.000 2.732 99 M HA 0.541 5.021 4.480 0.000 0.000 0.272 99 M C -1.261 175.069 176.300 0.049 0.000 1.203 99 M CA -0.832 54.501 55.300 0.055 0.000 0.841 99 M CB 1.388 34.025 32.600 0.061 0.000 1.685 99 M HN -0.068 nan 8.290 nan 0.000 0.492 100 R N 0.693 121.222 120.500 0.049 0.000 2.528 100 R HA 0.304 4.645 4.340 0.000 0.000 0.271 100 R C -0.710 175.630 176.300 0.068 0.000 1.056 100 R CA -0.756 55.373 56.100 0.048 0.000 1.117 100 R CB 0.677 31.001 30.300 0.039 0.000 1.085 100 R HN 0.679 nan 8.270 nan 0.000 0.530 101 D N 3.378 123.820 120.400 0.070 0.000 2.389 101 D HA -0.014 4.626 4.640 0.000 0.000 0.263 101 D C -1.261 175.101 176.300 0.103 0.000 1.255 101 D CA -1.574 52.491 54.000 0.108 0.000 0.914 101 D CB 1.032 41.888 40.800 0.094 0.000 1.116 101 D HN 0.254 nan 8.370 nan 0.000 0.502 102 P HA -0.192 nan 4.420 nan 0.000 0.218 102 P C 0.476 177.783 177.300 0.011 0.000 1.146 102 P CA 0.290 63.429 63.100 0.064 0.000 0.813 102 P CB 0.114 31.857 31.700 0.071 0.000 0.778 103 N N 1.205 119.921 118.700 0.028 0.000 2.394 103 N HA -0.032 4.708 4.740 0.000 0.000 0.277 103 N C -1.379 174.136 175.510 0.009 0.000 1.346 103 N CA -1.039 52.015 53.050 0.006 0.000 0.910 103 N CB 0.338 38.861 38.487 0.060 0.000 1.201 103 N HN -0.054 nan 8.380 nan 0.000 0.488 104 P HA -0.274 nan 4.420 nan 0.000 0.224 104 P C 1.402 178.705 177.300 0.005 0.000 1.153 104 P CA 2.011 65.101 63.100 -0.016 0.000 0.947 104 P CB 0.055 31.733 31.700 -0.037 0.000 0.790 105 L N -2.953 118.278 121.223 0.014 0.000 1.961 105 L HA -0.119 4.221 4.340 0.000 0.000 0.210 105 L C 2.205 179.100 176.870 0.042 0.000 1.072 105 L CA 1.687 56.543 54.840 0.027 0.000 0.749 105 L CB -2.080 40.000 42.059 0.035 0.000 0.889 105 L HN -0.199 nan 8.230 nan 0.000 0.432 106 V N 1.093 121.044 119.914 0.062 0.000 2.660 106 V HA -0.159 3.961 4.120 0.000 0.000 0.257 106 V C 1.828 177.959 176.094 0.061 0.000 1.088 106 V CA 0.812 63.159 62.300 0.078 0.000 1.106 106 V CB -1.778 30.110 31.823 0.108 0.000 0.686 106 V HN 0.500 nan 8.190 nan 0.000 0.481 107 A N 0.632 123.480 122.820 0.047 0.000 2.561 107 A HA 0.387 4.707 4.320 0.000 0.000 0.251 107 A C 1.701 179.304 177.584 0.032 0.000 1.062 107 A CA 0.834 52.895 52.037 0.038 0.000 0.761 107 A CB -0.832 18.184 19.000 0.028 0.000 0.986 107 A HN 1.416 nan 8.150 nan 0.000 0.510 108 G N 2.246 111.065 108.800 0.031 0.000 2.267 108 G HA2 -0.371 3.589 3.960 0.000 0.000 0.257 108 G HA3 -0.371 3.589 3.960 0.000 0.000 0.257 108 G C 1.267 176.183 174.900 0.027 0.000 0.998 108 G CA 0.944 46.059 45.100 0.024 0.000 0.620 108 G HN 0.957 nan 8.290 nan 0.000 0.529 109 R N 0.902 121.425 120.500 0.038 0.000 2.189 109 R HA 0.106 4.446 4.340 0.000 0.000 0.223 109 R C 2.689 179.020 176.300 0.050 0.000 1.092 109 R CA 1.999 58.128 56.100 0.047 0.000 0.989 109 R CB -0.601 29.736 30.300 0.063 0.000 0.876 109 R HN 0.458 nan 8.270 nan 0.000 0.457 110 G N 0.625 109.450 108.800 0.041 0.000 2.426 110 G HA2 -0.098 3.862 3.960 0.000 0.000 0.214 110 G HA3 -0.098 3.862 3.960 0.000 0.000 0.214 110 G C 1.308 176.218 174.900 0.016 0.000 1.156 110 G CA 0.026 45.145 45.100 0.031 0.000 0.802 110 G HN 0.117 nan 8.290 nan 0.000 0.534 111 I N 1.577 122.153 120.570 0.010 0.000 2.226 111 I HA -0.134 4.036 4.170 0.000 0.000 0.245 111 I C 2.868 178.983 176.117 -0.003 0.000 1.100 111 I CA 1.445 62.742 61.300 -0.005 0.000 1.374 111 I CB -1.049 36.946 38.000 -0.007 0.000 1.057 111 I HN 0.240 nan 8.210 nan 0.000 0.413 112 S N 0.475 116.180 115.700 0.009 0.000 2.355 112 S HA -0.209 4.261 4.470 0.000 0.000 0.222 112 S C 2.175 176.786 174.600 0.018 0.000 1.031 112 S CA 1.387 59.594 58.200 0.012 0.000 0.993 112 S CB -0.232 62.979 63.200 0.018 0.000 0.859 112 S HN 0.354 nan 8.310 nan 0.000 0.453 113 M N 0.302 119.923 119.600 0.034 0.000 2.106 113 M HA -0.169 4.311 4.480 0.000 0.000 0.259 113 M C 2.095 178.414 176.300 0.031 0.000 1.068 113 M CA 1.887 57.217 55.300 0.050 0.000 1.100 113 M CB -0.213 32.435 32.600 0.079 0.000 1.351 113 M HN 0.435 nan 8.290 nan 0.000 0.404 114 M N -0.676 118.932 119.600 0.013 0.000 2.123 114 M HA -0.186 4.295 4.480 0.000 0.000 0.263 114 M C 1.991 178.283 176.300 -0.013 0.000 1.069 114 M CA 1.602 56.900 55.300 -0.003 0.000 1.133 114 M CB -0.367 32.221 32.600 -0.019 0.000 1.356 114 M HN 0.124 nan 8.290 nan 0.000 0.415 115 K N 0.792 121.182 120.400 -0.017 0.000 2.103 115 K HA -0.201 4.119 4.320 0.000 0.000 0.207 115 K C 1.573 178.165 176.600 -0.013 0.000 1.048 115 K CA 1.683 57.957 56.287 -0.022 0.000 0.930 115 K CB -0.299 32.188 32.500 -0.022 0.000 0.716 115 K HN 0.528 nan 8.250 nan 0.000 0.444 116 E N 0.043 120.242 120.200 -0.002 0.000 2.512 116 E HA -0.012 4.338 4.350 0.000 0.000 0.195 116 E C 1.024 177.626 176.600 0.003 0.000 1.083 116 E CA 0.494 56.895 56.400 0.001 0.000 0.873 116 E CB 0.283 29.987 29.700 0.007 0.000 0.897 116 E HN 0.221 nan 8.360 nan 0.000 0.514 117 A N 0.673 123.493 122.820 0.001 0.000 2.390 117 A HA 0.512 4.832 4.320 0.000 0.000 0.232 117 A C 1.698 179.279 177.584 -0.004 0.000 1.233 117 A CA 0.355 52.394 52.037 0.003 0.000 0.907 117 A CB 0.277 19.282 19.000 0.008 0.000 0.967 117 A HN 0.472 nan 8.150 nan 0.000 0.512 118 G N -0.831 107.963 108.800 -0.011 0.000 2.218 118 G HA2 -0.166 3.795 3.960 0.000 0.000 0.216 118 G HA3 -0.166 3.795 3.960 0.000 0.000 0.216 118 G C -0.022 174.862 174.900 -0.027 0.000 0.994 118 G CA -0.048 45.043 45.100 -0.016 0.000 0.637 118 G HN 0.315 nan 8.290 nan 0.000 0.505 119 I N 2.149 122.700 120.570 -0.033 0.000 2.598 119 I HA 0.242 4.412 4.170 0.000 0.000 0.284 119 I C 0.895 176.965 176.117 -0.078 0.000 1.140 119 I CA -0.132 61.135 61.300 -0.054 0.000 1.420 119 I CB 1.116 39.083 38.000 -0.055 0.000 1.387 119 I HN 0.299 nan 8.210 nan 0.000 0.553 120 E N 6.597 126.735 120.200 -0.103 0.000 2.166 120 E HA 0.229 4.580 4.350 0.000 0.000 0.279 120 E C -1.274 175.197 176.600 -0.215 0.000 1.095 120 E CA -0.386 55.933 56.400 -0.134 0.000 0.888 120 E CB 0.617 30.238 29.700 -0.132 0.000 1.041 120 E HN 0.410 nan 8.360 nan 0.000 0.414 121 V N 6.330 126.136 119.914 -0.180 0.000 2.407 121 V HA 0.375 4.495 4.120 0.000 0.000 0.278 121 V C 0.327 176.292 176.094 -0.215 0.000 1.037 121 V CA -0.597 61.576 62.300 -0.210 0.000 0.900 121 V CB 1.263 33.012 31.823 -0.123 0.000 0.983 121 V HN 0.617 nan 8.190 nan 0.000 0.459 122 R N 4.025 124.337 120.500 -0.314 0.000 2.534 122 R HA 0.575 4.915 4.340 0.000 0.000 0.301 122 R C -0.413 175.842 176.300 -0.076 0.000 0.961 122 R CA -0.450 55.527 56.100 -0.204 0.000 0.871 122 R CB 2.629 32.744 30.300 -0.309 0.000 1.170 122 R HN 1.007 nan 8.270 nan 0.000 0.446 123 E N -0.199 120.003 120.200 0.004 0.000 2.423 123 E HA 0.636 4.986 4.350 0.000 0.000 0.269 123 E C 0.183 176.828 176.600 0.074 0.000 0.948 123 E CA -0.867 55.561 56.400 0.046 0.000 0.802 123 E CB 1.743 31.456 29.700 0.023 0.000 1.339 123 E HN 0.513 nan 8.360 nan 0.000 0.445 124 G N 0.340 109.188 108.800 0.079 0.000 2.176 124 G HA2 -0.197 3.763 3.960 0.000 0.000 0.232 124 G HA3 -0.197 3.763 3.960 0.000 0.000 0.232 124 G C 0.120 175.075 174.900 0.092 0.000 0.986 124 G CA 0.009 45.154 45.100 0.076 0.000 0.643 124 G HN 0.427 nan 8.290 nan 0.000 0.522 125 I N 2.009 122.656 120.570 0.128 0.000 2.578 125 I HA 0.205 4.375 4.170 0.000 0.000 0.286 125 I C 1.747 177.929 176.117 0.107 0.000 1.126 125 I CA 0.181 61.565 61.300 0.140 0.000 1.380 125 I CB -0.604 37.525 38.000 0.214 0.000 1.408 125 I HN 0.372 nan 8.210 nan 0.000 0.532 126 L N 4.613 125.882 121.223 0.077 0.000 3.677 126 L HA -0.288 4.053 4.340 0.000 0.000 0.464 126 L C 1.652 178.555 176.870 0.055 0.000 1.278 126 L CA 0.434 55.307 54.840 0.056 0.000 0.806 126 L CB -1.177 40.910 42.059 0.046 0.000 1.610 126 L HN 0.805 nan 8.230 nan 0.000 0.867 127 A N -0.213 122.640 122.820 0.056 0.000 2.066 127 A HA -0.133 4.187 4.320 0.000 0.000 0.218 127 A C 1.912 179.524 177.584 0.047 0.000 1.157 127 A CA 1.436 53.505 52.037 0.054 0.000 0.670 127 A CB -0.150 18.882 19.000 0.053 0.000 0.804 127 A HN 0.774 nan 8.150 nan 0.000 0.453 128 D N -0.067 120.357 120.400 0.040 0.000 2.077 128 D HA -0.224 4.416 4.640 0.000 0.000 0.193 128 D C 1.718 178.038 176.300 0.033 0.000 0.989 128 D CA 1.560 55.581 54.000 0.035 0.000 0.831 128 D CB -0.522 40.296 40.800 0.029 0.000 0.979 128 D HN 0.385 nan 8.370 nan 0.000 0.449 129 Q N 1.086 120.902 119.800 0.027 0.000 2.084 129 Q HA 0.024 4.364 4.340 0.000 0.000 0.202 129 Q C 2.249 178.264 176.000 0.024 0.000 0.978 129 Q CA 1.620 57.435 55.803 0.020 0.000 0.844 129 Q CB -0.676 28.068 28.738 0.010 0.000 0.898 129 Q HN 0.436 nan 8.270 nan 0.000 0.426 130 A N 0.154 122.993 122.820 0.031 0.000 2.121 130 A HA -0.177 4.143 4.320 0.000 0.000 0.218 130 A C 1.945 179.556 177.584 0.044 0.000 1.154 130 A CA 1.568 53.626 52.037 0.035 0.000 0.679 130 A CB -0.299 18.728 19.000 0.044 0.000 0.795 130 A HN 0.307 nan 8.150 nan 0.000 0.458 131 E N -0.061 120.168 120.200 0.049 0.000 2.086 131 E HA -0.047 4.304 4.350 0.000 0.000 0.190 131 E C 2.019 178.656 176.600 0.060 0.000 0.975 131 E CA 0.763 57.200 56.400 0.063 0.000 0.813 131 E CB -0.046 29.690 29.700 0.060 0.000 0.768 131 E HN 0.349 nan 8.360 nan 0.000 0.457 132 R N 0.230 120.756 120.500 0.044 0.000 2.236 132 R HA 0.027 4.367 4.340 0.000 0.000 0.208 132 R C 2.179 178.490 176.300 0.017 0.000 1.036 132 R CA 0.400 56.521 56.100 0.034 0.000 1.001 132 R CB -0.759 29.558 30.300 0.029 0.000 0.896 132 R HN 0.269 nan 8.270 nan 0.000 0.464 133 L N 1.095 122.327 121.223 0.015 0.000 2.083 133 L HA -0.087 4.253 4.340 0.000 0.000 0.209 133 L C 0.111 176.976 176.870 -0.008 0.000 1.083 133 L CA 1.946 56.785 54.840 -0.002 0.000 0.752 133 L CB -0.218 41.839 42.059 -0.003 0.000 0.899 133 L HN 0.089 nan 8.230 nan 0.000 0.433 134 N N -0.883 117.830 118.700 0.022 0.000 2.553 134 N HA 0.051 4.791 4.740 0.000 0.000 0.298 134 N C 0.740 176.313 175.510 0.105 0.000 1.596 134 N CA 0.006 53.085 53.050 0.049 0.000 0.910 134 N CB 0.425 38.938 38.487 0.042 0.000 1.336 134 N HN 0.289 nan 8.380 nan 0.000 0.497 135 E N 1.381 121.601 120.200 0.033 0.000 2.086 135 E HA -0.301 4.050 4.350 0.000 0.000 0.205 135 E C 1.193 177.804 176.600 0.019 0.000 1.027 135 E CA 1.637 58.055 56.400 0.030 0.000 0.830 135 E CB 0.272 29.948 29.700 -0.041 0.000 0.751 135 E HN 0.339 nan 8.360 nan 0.000 0.456 136 K N -0.436 119.852 120.400 -0.187 0.000 2.025 136 K HA -0.138 4.182 4.320 0.000 0.000 0.207 136 K C 2.123 178.839 176.600 0.192 0.000 1.049 136 K CA 1.325 57.513 56.287 -0.165 0.000 0.933 136 K CB -0.409 31.868 32.500 -0.372 0.000 0.714 136 K HN 0.167 nan 8.250 nan 0.000 0.438 137 F N 1.970 121.942 119.950 0.036 0.000 2.126 137 F HA -0.242 4.285 4.527 0.000 0.000 0.299 137 F C 1.735 177.656 175.800 0.201 0.000 1.096 137 F CA 1.191 59.254 58.000 0.105 0.000 1.255 137 F CB -0.192 38.829 39.000 0.034 0.000 0.997 137 F HN -0.138 nan 8.300 nan 0.000 0.479 138 L N 0.444 121.859 121.223 0.322 0.000 1.970 138 L HA -0.245 4.095 4.340 0.000 0.000 0.212 138 L C 2.563 179.511 176.870 0.130 0.000 1.071 138 L CA 2.473 57.436 54.840 0.205 0.000 0.751 138 L CB -1.684 40.513 42.059 0.230 0.000 0.889 138 L HN 0.373 nan 8.230 nan 0.000 0.432 139 H N -1.340 117.818 119.070 0.145 0.000 2.319 139 H HA -0.307 4.249 4.556 0.000 0.000 0.297 139 H C 2.143 177.528 175.328 0.095 0.000 1.097 139 H CA 2.204 58.340 56.048 0.145 0.000 1.285 139 H CB -0.389 29.548 29.762 0.291 0.000 1.368 139 H HN 0.279 nan 8.280 nan 0.000 0.495 140 F N -0.248 119.737 119.950 0.057 0.000 2.161 140 F HA -0.179 4.348 4.527 0.000 0.000 0.300 140 F C 2.149 177.834 175.800 -0.192 0.000 1.089 140 F CA 1.543 59.509 58.000 -0.056 0.000 1.282 140 F CB -0.232 38.758 39.000 -0.016 0.000 1.010 140 F HN 0.276 nan 8.300 nan 0.000 0.485 141 M N 0.389 119.846 119.600 -0.239 0.000 2.236 141 M HA 0.018 4.498 4.480 0.000 0.000 0.266 141 M C 2.148 178.277 176.300 -0.284 0.000 1.070 141 M CA 1.504 56.607 55.300 -0.327 0.000 1.137 141 M CB -0.388 32.025 32.600 -0.312 0.000 1.378 141 M HN -0.014 nan 8.290 nan 0.000 0.426 142 R N -1.425 118.942 120.500 -0.222 0.000 2.115 142 R HA -0.024 4.316 4.340 0.000 0.000 0.226 142 R C 1.901 178.058 176.300 -0.239 0.000 1.100 142 R CA 1.788 57.781 56.100 -0.179 0.000 0.980 142 R CB -0.445 29.788 30.300 -0.111 0.000 0.875 142 R HN 0.549 nan 8.270 nan 0.000 0.445 143 T N -4.633 109.702 114.554 -0.364 0.000 2.990 143 T HA 0.229 4.579 4.350 0.000 0.000 0.249 143 T C 1.444 175.941 174.700 -0.337 0.000 1.039 143 T CA 0.555 62.446 62.100 -0.349 0.000 1.036 143 T CB 1.028 69.614 68.868 -0.470 0.000 0.994 143 T HN 0.328 nan 8.240 nan 0.000 0.489 144 G N 1.320 109.830 108.800 -0.483 0.000 2.176 144 G HA2 -0.167 3.793 3.960 0.000 0.000 0.253 144 G HA3 -0.167 3.793 3.960 0.000 0.000 0.253 144 G C -0.146 174.513 174.900 -0.402 0.000 0.979 144 G CA 0.240 45.035 45.100 -0.507 0.000 0.641 144 G HN 0.650 nan 8.290 nan 0.000 0.530 145 L N 0.717 121.766 121.223 -0.289 0.000 2.346 145 L HA 0.514 4.854 4.340 0.000 0.000 0.274 145 L C -2.184 174.842 176.870 0.259 0.000 1.007 145 L CA -2.542 52.295 54.840 -0.005 0.000 0.818 145 L CB 2.059 44.138 42.059 0.034 0.000 1.284 145 L HN -0.179 nan 8.230 nan 0.000 0.424 146 P HA -0.082 nan 4.420 nan 0.000 0.268 146 P C -1.203 176.390 177.300 0.489 0.000 1.208 146 P CA 0.049 63.450 63.100 0.502 0.000 0.777 146 P CB 0.259 32.172 31.700 0.354 0.000 0.875 147 Y N 2.672 123.172 120.300 0.335 0.000 2.377 147 Y HA 0.304 4.855 4.550 0.000 0.000 0.330 147 Y C -0.457 175.510 175.900 0.113 0.000 1.108 147 Y CA 0.070 58.214 58.100 0.074 0.000 1.308 147 Y CB 0.459 38.947 38.460 0.046 0.000 1.216 147 Y HN 0.034 nan 8.280 nan 0.000 0.518 148 V N 6.119 125.910 119.914 -0.206 0.000 2.459 148 V HA 0.371 4.491 4.120 0.000 0.000 0.295 148 V C -0.313 175.755 176.094 -0.042 0.000 1.029 148 V CA -0.614 61.679 62.300 -0.012 0.000 0.874 148 V CB 1.812 33.664 31.823 0.049 0.000 0.985 148 V HN 0.849 nan 8.190 nan 0.000 0.438 149 T N 6.330 120.921 114.554 0.061 0.000 2.812 149 T HA 0.602 4.952 4.350 0.000 0.000 0.282 149 T C -0.521 174.059 174.700 -0.199 0.000 0.990 149 T CA -0.319 61.789 62.100 0.013 0.000 0.960 149 T CB 0.892 69.846 68.868 0.144 0.000 0.948 149 T HN 0.344 nan 8.240 nan 0.000 0.438 150 L N 3.493 124.560 121.223 -0.259 0.000 2.309 150 L HA 0.658 4.998 4.340 0.000 0.000 0.282 150 L C 0.156 176.804 176.870 -0.370 0.000 1.036 150 L CA -0.883 53.722 54.840 -0.391 0.000 0.806 150 L CB 1.188 42.935 42.059 -0.521 0.000 1.220 150 L HN 0.256 nan 8.230 nan 0.000 0.429 151 K N 2.778 122.975 120.400 -0.337 0.000 2.427 151 K HA 0.862 5.182 4.320 0.000 0.000 0.252 151 K C -1.771 174.833 176.600 0.006 0.000 0.931 151 K CA -0.332 55.858 56.287 -0.162 0.000 0.793 151 K CB 2.434 34.786 32.500 -0.246 0.000 1.211 151 K HN 0.743 nan 8.250 nan 0.000 0.426 152 A N 1.733 124.634 122.820 0.135 0.000 2.609 152 A HA 0.852 5.173 4.320 0.000 0.000 0.291 152 A C -1.739 175.849 177.584 0.006 0.000 1.096 152 A CA -0.472 51.599 52.037 0.057 0.000 0.684 152 A CB 1.641 20.584 19.000 -0.096 0.000 1.282 152 A HN 0.708 nan 8.150 nan 0.000 0.412 153 A N -0.285 122.480 122.820 -0.092 0.000 2.386 153 A HA 1.039 5.359 4.320 0.000 0.000 0.311 153 A C -0.210 177.237 177.584 -0.228 0.000 1.068 153 A CA 0.066 52.043 52.037 -0.101 0.000 0.743 153 A CB 1.353 20.326 19.000 -0.046 0.000 1.258 153 A HN 2.697 nan 8.150 nan 0.000 0.429 154 A N 0.453 123.105 122.820 -0.281 0.000 2.564 154 A HA 0.819 5.140 4.320 0.000 0.000 0.291 154 A C 0.039 177.550 177.584 -0.122 0.000 1.102 154 A CA 0.141 52.025 52.037 -0.255 0.000 0.660 154 A CB 0.213 18.961 19.000 -0.420 0.000 1.283 154 A HN 2.222 nan 8.150 nan 0.000 0.430 155 S N -0.476 115.209 115.700 -0.025 0.000 2.624 155 S HA 0.377 4.847 4.470 0.000 0.000 0.263 155 S C 1.051 175.775 174.600 0.206 0.000 1.287 155 S CA 0.225 58.471 58.200 0.076 0.000 0.990 155 S CB 0.579 63.815 63.200 0.061 0.000 0.950 155 S HN 1.795 nan 8.310 nan 0.000 0.561 156 L N 0.829 122.185 121.223 0.222 0.000 2.187 156 L HA -0.068 4.272 4.340 0.000 0.000 0.213 156 L C 1.668 178.656 176.870 0.196 0.000 1.100 156 L CA 2.116 57.108 54.840 0.254 0.000 0.765 156 L CB -0.931 41.193 42.059 0.108 0.000 0.904 156 L HN 0.896 nan 8.230 nan 0.000 0.437 157 D N -1.640 118.843 120.400 0.138 0.000 2.328 157 D HA 0.087 4.727 4.640 0.000 0.000 0.226 157 D C 1.454 177.827 176.300 0.122 0.000 1.066 157 D CA 0.672 54.732 54.000 0.100 0.000 0.861 157 D CB -0.224 40.611 40.800 0.057 0.000 0.912 157 D HN 0.391 nan 8.370 nan 0.000 0.521 158 G N 0.688 109.597 108.800 0.181 0.000 2.136 158 G HA2 -0.247 3.713 3.960 0.000 0.000 0.242 158 G HA3 -0.247 3.713 3.960 0.000 0.000 0.242 158 G C 0.108 174.997 174.900 -0.018 0.000 0.989 158 G CA -0.113 45.047 45.100 0.101 0.000 0.682 158 G HN 0.273 nan 8.290 nan 0.000 0.522 159 K N 0.169 120.562 120.400 -0.012 0.000 2.098 159 K HA 0.611 4.932 4.320 0.000 0.000 0.258 159 K C 1.583 178.145 176.600 -0.063 0.000 0.973 159 K CA -0.503 55.766 56.287 -0.030 0.000 0.898 159 K CB 1.348 33.846 32.500 -0.002 0.000 1.057 159 K HN 0.479 nan 8.250 nan 0.000 0.447 160 I N -1.999 118.530 120.570 -0.069 0.000 3.956 160 I HA 0.396 4.567 4.170 0.000 0.000 0.333 160 I C 0.289 176.375 176.117 -0.052 0.000 1.302 160 I CA -0.297 60.954 61.300 -0.081 0.000 1.122 160 I CB 0.512 38.455 38.000 -0.095 0.000 1.013 160 I HN 0.381 nan 8.210 nan 0.000 0.405 161 A N 0.886 123.688 122.820 -0.030 0.000 2.489 161 A HA 0.508 4.828 4.320 0.000 0.000 0.293 161 A C 0.016 177.600 177.584 -0.000 0.000 1.004 161 A CA -0.076 51.950 52.037 -0.019 0.000 0.626 161 A CB 0.092 19.074 19.000 -0.030 0.000 1.345 161 A HN 0.305 nan 8.150 nan 0.000 0.447 162 T N -1.008 113.551 114.554 0.009 0.000 2.732 162 T HA 0.449 4.799 4.350 0.000 0.000 0.287 162 T C 1.339 176.053 174.700 0.022 0.000 0.993 162 T CA 0.547 62.660 62.100 0.022 0.000 0.966 162 T CB 0.554 69.439 68.868 0.030 0.000 1.047 162 T HN 1.949 nan 8.240 nan 0.000 0.527 163 S N -1.157 114.564 115.700 0.035 0.000 2.603 163 S HA 0.005 4.475 4.470 0.000 0.000 0.229 163 S C 1.440 176.059 174.600 0.031 0.000 0.972 163 S CA 0.470 58.700 58.200 0.050 0.000 0.935 163 S CB -1.125 62.123 63.200 0.080 0.000 0.769 163 S HN 1.040 nan 8.310 nan 0.000 0.536 164 T N -3.850 110.714 114.554 0.017 0.000 3.132 164 T HA 0.566 4.916 4.350 0.000 0.000 0.274 164 T C 1.308 176.004 174.700 -0.008 0.000 1.011 164 T CA 0.333 62.435 62.100 0.004 0.000 0.899 164 T CB 0.082 68.953 68.868 0.006 0.000 1.089 164 T HN 1.075 nan 8.240 nan 0.000 0.543 165 G N 1.368 110.163 108.800 -0.009 0.000 2.141 165 G HA2 -0.203 3.757 3.960 0.000 0.000 0.242 165 G HA3 -0.203 3.757 3.960 0.000 0.000 0.242 165 G C -0.320 174.559 174.900 -0.036 0.000 0.982 165 G CA -0.026 45.060 45.100 -0.023 0.000 0.662 165 G HN 0.694 nan 8.290 nan 0.000 0.527 166 D N 0.763 121.146 120.400 -0.029 0.000 2.277 166 D HA 0.567 5.207 4.640 0.000 0.000 0.249 166 D C 1.178 177.449 176.300 -0.049 0.000 1.134 166 D CA 0.408 54.379 54.000 -0.048 0.000 0.863 166 D CB 1.015 41.801 40.800 -0.024 0.000 1.143 166 D HN 0.438 nan 8.370 nan 0.000 0.458 167 S N 2.158 117.804 115.700 -0.091 0.000 3.031 167 S HA 0.140 4.610 4.470 0.000 0.000 0.253 167 S C 1.189 175.703 174.600 -0.143 0.000 0.996 167 S CA -0.606 57.546 58.200 -0.080 0.000 1.098 167 S CB 0.211 63.367 63.200 -0.074 0.000 1.042 167 S HN 0.378 nan 8.310 nan 0.000 0.593 168 K N 1.022 121.258 120.400 -0.273 0.000 2.077 168 K HA -0.086 4.234 4.320 0.000 0.000 0.213 168 K C 0.369 176.641 176.600 -0.548 0.000 1.051 168 K CA 1.924 57.864 56.287 -0.577 0.000 0.929 168 K CB -0.091 31.736 32.500 -1.121 0.000 0.715 168 K HN 0.593 nan 8.250 nan 0.000 0.451 169 W N 0.469 121.760 121.300 -0.015 0.000 2.771 169 W HA 0.209 4.869 4.660 0.000 0.000 0.412 169 W C 0.956 177.467 176.519 -0.013 0.000 0.965 169 W CA -0.725 56.612 57.345 -0.013 0.000 2.045 169 W CB -0.041 29.414 29.460 -0.007 0.000 1.176 169 W HN -0.020 nan 8.180 nan 0.000 0.634 170 I N 1.256 121.902 120.570 0.126 0.000 2.077 170 I HA -0.234 3.936 4.170 0.000 0.000 0.231 170 I C 1.570 177.736 176.117 0.082 0.000 1.011 170 I CA 2.161 63.509 61.300 0.081 0.000 1.304 170 I CB -1.676 36.331 38.000 0.013 0.000 1.019 170 I HN -0.131 nan 8.210 nan 0.000 0.388 171 T N -0.678 113.904 114.554 0.046 0.000 2.944 171 T HA 0.461 4.811 4.350 0.000 0.000 0.284 171 T C 0.201 174.929 174.700 0.046 0.000 1.010 171 T CA -0.664 61.461 62.100 0.042 0.000 1.025 171 T CB 1.827 70.689 68.868 -0.010 0.000 1.079 171 T HN 0.391 nan 8.240 nan 0.000 0.516 172 S N 0.487 116.214 115.700 0.045 0.000 2.593 172 S HA 0.191 4.661 4.470 0.000 0.000 0.269 172 S C 1.084 175.691 174.600 0.013 0.000 1.334 172 S CA -0.682 57.545 58.200 0.044 0.000 1.015 172 S CB 0.639 63.866 63.200 0.046 0.000 0.912 172 S HN 0.741 nan 8.310 nan 0.000 0.541 173 E N 1.130 121.344 120.200 0.022 0.000 2.219 173 E HA -0.164 4.186 4.350 0.000 0.000 0.198 173 E C 2.116 178.708 176.600 -0.012 0.000 0.998 173 E CA 1.435 57.838 56.400 0.004 0.000 0.818 173 E CB -0.707 29.002 29.700 0.015 0.000 0.741 173 E HN 0.806 nan 8.360 nan 0.000 0.477 174 A N 0.690 123.510 122.820 -0.000 0.000 1.929 174 A HA -0.001 4.319 4.320 0.000 0.000 0.216 174 A C 2.379 179.954 177.584 -0.016 0.000 1.176 174 A CA 1.690 53.729 52.037 0.003 0.000 0.628 174 A CB -0.423 18.593 19.000 0.026 0.000 0.816 174 A HN 0.283 nan 8.150 nan 0.000 0.444 175 A N 0.177 122.970 122.820 -0.045 0.000 1.873 175 A HA -0.129 4.191 4.320 0.000 0.000 0.215 175 A C 2.189 179.558 177.584 -0.358 0.000 1.186 175 A CA 1.411 53.336 52.037 -0.186 0.000 0.616 175 A CB -0.449 18.440 19.000 -0.185 0.000 0.823 175 A HN 0.529 nan 8.150 nan 0.000 0.442 176 R N -0.830 119.537 120.500 -0.221 0.000 2.193 176 R HA -0.088 4.252 4.340 0.000 0.000 0.229 176 R C 2.316 178.555 176.300 -0.101 0.000 1.110 176 R CA 1.150 57.149 56.100 -0.168 0.000 0.988 176 R CB -0.148 30.095 30.300 -0.096 0.000 0.871 176 R HN 0.560 nan 8.270 nan 0.000 0.458 177 Q N 0.885 120.639 119.800 -0.077 0.000 2.163 177 Q HA -0.133 4.207 4.340 0.000 0.000 0.198 177 Q C 1.129 177.102 176.000 -0.044 0.000 0.954 177 Q CA 1.476 57.252 55.803 -0.046 0.000 0.851 177 Q CB 0.164 28.884 28.738 -0.029 0.000 0.928 177 Q HN 0.244 nan 8.270 nan 0.000 0.459 178 D N -0.186 120.194 120.400 -0.033 0.000 2.224 178 D HA -0.041 4.599 4.640 0.000 0.000 0.205 178 D C 1.677 178.005 176.300 0.047 0.000 0.965 178 D CA 1.109 55.119 54.000 0.018 0.000 0.852 178 D CB 0.151 41.041 40.800 0.150 0.000 0.947 178 D HN 0.292 nan 8.370 nan 0.000 0.494 179 A N 0.082 122.915 122.820 0.022 0.000 1.898 179 A HA -0.187 4.133 4.320 0.000 0.000 0.216 179 A C 2.162 179.824 177.584 0.130 0.000 1.181 179 A CA 1.050 53.197 52.037 0.185 0.000 0.620 179 A CB -0.577 18.436 19.000 0.021 0.000 0.819 179 A HN 0.186 nan 8.150 nan 0.000 0.442 180 Q N -0.046 119.764 119.800 0.017 0.000 2.152 180 Q HA -0.302 4.038 4.340 0.000 0.000 0.206 180 Q C 2.307 178.250 176.000 -0.096 0.000 0.985 180 Q CA 2.149 57.938 55.803 -0.023 0.000 0.863 180 Q CB -0.480 28.239 28.738 -0.033 0.000 0.904 180 Q HN 1.008 nan 8.270 nan 0.000 0.422 181 Q N -0.868 118.837 119.800 -0.158 0.000 2.045 181 Q HA -0.219 4.121 4.340 0.000 0.000 0.206 181 Q C 1.695 177.525 176.000 -0.282 0.000 0.991 181 Q CA 2.014 57.667 55.803 -0.249 0.000 0.851 181 Q CB -0.907 27.610 28.738 -0.368 0.000 0.911 181 Q HN 0.451 nan 8.270 nan 0.000 0.418 182 Y N 0.798 120.971 120.300 -0.211 0.000 2.465 182 Y HA -0.064 4.486 4.550 0.000 0.000 0.289 182 Y C 2.199 177.764 175.900 -0.558 0.000 1.150 182 Y CA 0.862 58.724 58.100 -0.396 0.000 1.293 182 Y CB -0.002 38.025 38.460 -0.721 0.000 0.977 182 Y HN 0.110 nan 8.280 nan 0.000 0.556 183 R N 0.188 120.488 120.500 -0.334 0.000 2.316 183 R HA -0.105 4.235 4.340 0.000 0.000 0.202 183 R C 1.837 178.092 176.300 -0.075 0.000 1.029 183 R CA 0.885 56.872 56.100 -0.189 0.000 1.018 183 R CB -0.019 30.243 30.300 -0.063 0.000 0.888 183 R HN 0.284 nan 8.270 nan 0.000 0.471 184 K N 0.096 120.452 120.400 -0.074 0.000 2.391 184 K HA 0.009 4.330 4.320 0.000 0.000 0.197 184 K C 1.125 177.699 176.600 -0.043 0.000 1.087 184 K CA 0.658 56.913 56.287 -0.053 0.000 1.012 184 K CB 0.715 33.174 32.500 -0.068 0.000 0.925 184 K HN 0.045 nan 8.250 nan 0.000 0.547 185 T N -1.450 113.096 114.554 -0.013 0.000 3.122 185 T HA 0.179 4.529 4.350 0.000 0.000 0.250 185 T C 0.122 174.718 174.700 -0.173 0.000 1.067 185 T CA -0.379 61.681 62.100 -0.068 0.000 0.966 185 T CB -0.203 68.632 68.868 -0.054 0.000 1.002 185 T HN 0.037 nan 8.240 nan 0.000 0.542 186 H N 0.763 119.804 119.070 -0.049 0.000 2.600 186 H HA 0.326 4.882 4.556 0.000 0.000 0.357 186 H C 0.275 175.584 175.328 -0.030 0.000 1.106 186 H CA -0.639 55.402 56.048 -0.011 0.000 1.193 186 H CB 2.184 31.972 29.762 0.043 0.000 1.594 186 H HN 0.121 nan 8.280 nan 0.000 0.526 187 Q N 1.119 120.951 119.800 0.054 0.000 2.364 187 Q HA -0.029 4.311 4.340 0.000 0.000 0.207 187 Q C 0.083 176.068 176.000 -0.026 0.000 0.970 187 Q CA 0.858 56.650 55.803 -0.017 0.000 0.888 187 Q CB 0.396 29.101 28.738 -0.055 0.000 0.951 187 Q HN 0.561 nan 8.270 nan 0.000 0.469 188 S N -0.968 114.757 115.700 0.042 0.000 2.579 188 S HA 0.592 5.062 4.470 0.000 0.000 0.272 188 S C -1.050 173.588 174.600 0.064 0.000 1.141 188 S CA -1.068 57.129 58.200 -0.006 0.000 0.843 188 S CB 1.691 64.862 63.200 -0.048 0.000 1.122 188 S HN 0.015 nan 8.310 nan 0.000 0.468 189 I N 2.471 123.060 120.570 0.032 0.000 2.436 189 I HA 0.569 4.739 4.170 0.000 0.000 0.289 189 I C -1.013 175.113 176.117 0.015 0.000 1.010 189 I CA -0.916 60.426 61.300 0.069 0.000 1.098 189 I CB 1.348 39.399 38.000 0.085 0.000 1.266 189 I HN 0.728 nan 8.210 nan 0.000 0.434 190 L N 8.052 129.258 121.223 -0.027 0.000 2.365 190 L HA 0.837 5.177 4.340 0.000 0.000 0.273 190 L C -0.993 175.828 176.870 -0.082 0.000 1.000 190 L CA -0.683 54.137 54.840 -0.033 0.000 0.819 190 L CB 1.837 43.881 42.059 -0.024 0.000 1.284 190 L HN 0.359 nan 8.230 nan 0.000 0.418 191 V N 3.111 123.002 119.914 -0.038 0.000 3.087 191 V HA 0.792 4.912 4.120 0.000 0.000 0.306 191 V C 0.398 176.479 176.094 -0.022 0.000 1.187 191 V CA -0.275 61.985 62.300 -0.066 0.000 0.999 191 V CB 2.240 34.028 31.823 -0.058 0.000 1.049 191 V HN 1.001 nan 8.190 nan 0.000 0.431 192 G N 0.556 109.329 108.800 -0.045 0.000 2.580 192 G HA2 0.442 4.402 3.960 0.000 0.000 0.278 192 G HA3 0.442 4.402 3.960 0.000 0.000 0.278 192 G C 1.115 176.010 174.900 -0.008 0.000 1.212 192 G CA 0.251 45.343 45.100 -0.014 0.000 0.939 192 G HN 1.109 nan 8.290 nan 0.000 0.513 193 V N -0.910 119.008 119.914 0.007 0.000 2.809 193 V HA 0.034 4.154 4.120 0.000 0.000 0.256 193 V C 2.693 178.779 176.094 -0.014 0.000 1.080 193 V CA 1.738 64.041 62.300 0.004 0.000 1.102 193 V CB -1.287 30.543 31.823 0.012 0.000 0.705 193 V HN 0.756 nan 8.190 nan 0.000 0.475 194 G N 0.948 109.735 108.800 -0.023 0.000 2.469 194 G HA2 -0.266 3.694 3.960 0.000 0.000 0.219 194 G HA3 -0.266 3.694 3.960 0.000 0.000 0.219 194 G C 1.561 176.437 174.900 -0.040 0.000 1.150 194 G CA 1.814 46.895 45.100 -0.032 0.000 0.763 194 G HN 0.498 nan 8.290 nan 0.000 0.561 195 T N 0.708 115.233 114.554 -0.049 0.000 2.746 195 T HA -0.103 4.247 4.350 0.000 0.000 0.267 195 T C 2.554 177.230 174.700 -0.040 0.000 1.039 195 T CA 1.269 63.336 62.100 -0.054 0.000 1.142 195 T CB -0.281 68.546 68.868 -0.067 0.000 0.866 195 T HN 0.084 nan 8.240 nan 0.000 0.444 196 V N 1.564 121.461 119.914 -0.028 0.000 2.295 196 V HA -0.167 3.953 4.120 0.000 0.000 0.246 196 V C 2.348 178.426 176.094 -0.026 0.000 1.049 196 V CA 1.615 63.901 62.300 -0.022 0.000 1.024 196 V CB -0.504 31.312 31.823 -0.012 0.000 0.648 196 V HN 0.478 nan 8.190 nan 0.000 0.447 197 K N 0.376 120.761 120.400 -0.025 0.000 2.211 197 K HA -0.018 4.303 4.320 0.000 0.000 0.203 197 K C 2.172 178.754 176.600 -0.031 0.000 1.050 197 K CA 1.282 57.553 56.287 -0.026 0.000 0.945 197 K CB -0.299 32.188 32.500 -0.023 0.000 0.732 197 K HN 0.493 nan 8.250 nan 0.000 0.451 198 A N 1.602 124.401 122.820 -0.036 0.000 1.861 198 A HA -0.106 4.214 4.320 0.000 0.000 0.212 198 A C 1.393 178.950 177.584 -0.045 0.000 1.199 198 A CA 1.450 53.462 52.037 -0.041 0.000 0.613 198 A CB -0.019 18.953 19.000 -0.047 0.000 0.846 198 A HN 0.127 nan 8.150 nan 0.000 0.446 199 D N -1.973 118.400 120.400 -0.045 0.000 2.431 199 D HA 0.028 4.668 4.640 0.000 0.000 0.227 199 D C 0.053 176.330 176.300 -0.038 0.000 1.030 199 D CA 0.731 54.703 54.000 -0.046 0.000 0.897 199 D CB -0.247 40.523 40.800 -0.050 0.000 1.058 199 D HN 0.359 nan 8.370 nan 0.000 0.500 200 N N 1.173 119.854 118.700 -0.033 0.000 2.726 200 N HA -0.097 4.643 4.740 0.000 0.000 0.253 200 N C -2.597 172.899 175.510 -0.023 0.000 1.059 200 N CA 0.156 53.190 53.050 -0.027 0.000 0.701 200 N CB -0.724 37.747 38.487 -0.027 0.000 0.899 200 N HN 0.129 nan 8.380 nan 0.000 0.548 201 P HA 0.210 nan 4.420 nan 0.000 0.277 201 P C 0.372 177.667 177.300 -0.008 0.000 1.271 201 P CA -0.031 63.059 63.100 -0.017 0.000 0.795 201 P CB 0.830 32.520 31.700 -0.018 0.000 1.101 202 S N -0.942 114.756 115.700 -0.004 0.000 2.497 202 S HA 0.068 4.539 4.470 0.000 0.000 0.218 202 S C 1.194 175.799 174.600 0.007 0.000 1.023 202 S CA -0.132 58.070 58.200 0.003 0.000 0.913 202 S CB -0.897 62.305 63.200 0.003 0.000 0.800 202 S HN 0.390 nan 8.310 nan 0.000 0.505 203 L N 2.083 123.311 121.223 0.009 0.000 3.737 203 L HA -0.159 4.182 4.340 0.000 0.000 0.418 203 L C 0.016 176.897 176.870 0.018 0.000 1.216 203 L CA 0.614 55.465 54.840 0.019 0.000 0.915 203 L CB -2.551 39.518 42.059 0.017 0.000 1.834 203 L HN 0.677 nan 8.230 nan 0.000 0.943 204 T N -4.143 110.418 114.554 0.012 0.000 2.888 204 T HA 0.480 4.830 4.350 0.000 0.000 0.284 204 T C 0.024 174.726 174.700 0.003 0.000 1.017 204 T CA -0.767 61.337 62.100 0.006 0.000 1.022 204 T CB 2.167 71.037 68.868 0.003 0.000 1.013 204 T HN 0.183 nan 8.240 nan 0.000 0.465 205 C N 3.264 122.560 119.300 -0.005 0.000 2.540 205 C HA 0.333 4.793 4.460 0.000 0.000 0.377 205 C C 1.859 176.840 174.990 -0.014 0.000 1.274 205 C CA -0.517 58.492 59.018 -0.014 0.000 1.718 205 C CB -1.340 26.385 27.740 -0.025 0.000 2.391 205 C HN 1.027 nan 8.230 nan 0.000 0.565 206 R N 3.251 123.743 120.500 -0.013 0.000 2.153 206 R HA 0.105 4.445 4.340 0.000 0.000 0.218 206 R C 0.498 176.788 176.300 -0.017 0.000 1.072 206 R CA 0.345 56.437 56.100 -0.012 0.000 0.990 206 R CB -0.138 30.155 30.300 -0.011 0.000 0.889 206 R HN 0.685 nan 8.270 nan 0.000 0.452 207 L N 3.079 124.288 121.223 -0.023 0.000 2.720 207 L HA -0.064 4.277 4.340 0.000 0.000 0.289 207 L C -1.584 175.272 176.870 -0.023 0.000 1.232 207 L CA -0.685 54.138 54.840 -0.028 0.000 0.915 207 L CB -0.005 42.031 42.059 -0.039 0.000 1.184 207 L HN -0.128 nan 8.230 nan 0.000 0.491 208 P HA -0.087 nan 4.420 nan 0.000 0.261 208 P C 0.432 177.721 177.300 -0.019 0.000 1.297 208 P CA 1.078 64.168 63.100 -0.017 0.000 0.757 208 P CB -0.023 31.668 31.700 -0.015 0.000 1.149 209 N N -0.637 118.049 118.700 -0.023 0.000 2.235 209 N HA 0.092 4.832 4.740 0.000 0.000 0.231 209 N C -0.196 175.299 175.510 -0.025 0.000 1.177 209 N CA -0.176 52.859 53.050 -0.025 0.000 0.874 209 N CB 0.719 39.187 38.487 -0.031 0.000 1.097 209 N HN -0.071 nan 8.380 nan 0.000 0.518 210 V N -1.344 118.557 119.914 -0.021 0.000 2.644 210 V HA 0.579 4.699 4.120 0.000 0.000 0.295 210 V C 0.248 176.334 176.094 -0.012 0.000 1.053 210 V CA 0.023 62.312 62.300 -0.020 0.000 0.987 210 V CB 1.532 33.343 31.823 -0.019 0.000 1.006 210 V HN -0.048 nan 8.190 nan 0.000 0.472 211 T N 2.833 117.381 114.554 -0.011 0.000 4.519 211 T HA 0.367 4.717 4.350 0.000 0.000 0.261 211 T C -0.375 174.326 174.700 0.001 0.000 0.931 211 T CA -0.226 61.873 62.100 -0.001 0.000 1.158 211 T CB -0.389 68.480 68.868 0.002 0.000 0.926 211 T HN 0.939 nan 8.240 nan 0.000 0.504 212 K N 2.145 122.542 120.400 -0.006 0.000 2.286 212 K HA 0.058 4.378 4.320 0.000 0.000 0.257 212 K C -0.821 175.766 176.600 -0.023 0.000 1.719 212 K CA -0.117 56.163 56.287 -0.011 0.000 0.795 212 K CB -0.169 32.319 32.500 -0.021 0.000 1.402 212 K HN 0.022 nan 8.250 nan 0.000 0.401 213 Q N 2.960 122.751 119.800 -0.016 0.000 2.283 213 Q HA 0.097 4.437 4.340 0.000 0.000 0.301 213 Q C -1.889 174.086 176.000 -0.042 0.000 1.063 213 Q CA -0.704 55.086 55.803 -0.023 0.000 0.952 213 Q CB 0.200 28.931 28.738 -0.012 0.000 1.166 213 Q HN 0.427 nan 8.270 nan 0.000 0.381 214 P HA 0.061 nan 4.420 nan 0.000 0.272 214 P C -0.388 176.840 177.300 -0.120 0.000 1.230 214 P CA -0.293 62.764 63.100 -0.072 0.000 0.788 214 P CB 0.668 32.348 31.700 -0.033 0.000 0.949 215 V N 3.342 123.127 119.914 -0.215 0.000 2.572 215 V HA 0.082 4.202 4.120 0.000 0.000 0.291 215 V C 1.127 177.074 176.094 -0.244 0.000 1.039 215 V CA 0.008 62.078 62.300 -0.383 0.000 1.055 215 V CB -0.295 31.041 31.823 -0.811 0.000 0.969 215 V HN 0.469 nan 8.190 nan 0.000 0.482 216 R N 3.801 124.191 120.500 -0.182 0.000 2.230 216 R HA 0.473 4.813 4.340 0.000 0.000 0.337 216 R C -0.945 175.360 176.300 0.008 0.000 1.063 216 R CA -0.343 55.723 56.100 -0.056 0.000 0.935 216 R CB 0.869 31.161 30.300 -0.013 0.000 1.121 216 R HN 0.528 nan 8.270 nan 0.000 0.486 217 V N 5.284 125.226 119.914 0.047 0.000 2.383 217 V HA 0.306 4.426 4.120 0.000 0.000 0.275 217 V C 0.241 176.438 176.094 0.171 0.000 1.036 217 V CA -0.551 61.859 62.300 0.183 0.000 0.889 217 V CB 1.044 32.976 31.823 0.182 0.000 0.985 217 V HN 0.601 nan 8.190 nan 0.000 0.459 218 I N 6.091 126.803 120.570 0.236 0.000 2.362 218 I HA 0.401 4.571 4.170 0.000 0.000 0.289 218 I C -0.198 176.050 176.117 0.218 0.000 0.994 218 I CA -0.505 60.898 61.300 0.171 0.000 1.158 218 I CB 1.744 39.825 38.000 0.137 0.000 1.315 218 I HN 0.405 nan 8.210 nan 0.000 0.451 219 L N 5.717 127.023 121.223 0.139 0.000 2.268 219 L HA 0.304 4.644 4.340 0.000 0.000 0.289 219 L C -0.255 176.678 176.870 0.104 0.000 1.064 219 L CA 0.015 54.933 54.840 0.129 0.000 0.824 219 L CB 0.430 42.523 42.059 0.056 0.000 1.202 219 L HN 0.515 nan 8.230 nan 0.000 0.433 220 D N 1.854 122.332 120.400 0.130 0.000 2.400 220 D HA 0.139 4.779 4.640 0.000 0.000 0.272 220 D C 1.059 177.409 176.300 0.082 0.000 1.220 220 D CA -0.324 53.728 54.000 0.087 0.000 0.897 220 D CB 1.069 41.919 40.800 0.084 0.000 1.134 220 D HN 0.383 nan 8.370 nan 0.000 0.507 221 T N 0.662 115.255 114.554 0.064 0.000 2.594 221 T HA -0.189 4.161 4.350 0.000 0.000 0.266 221 T C 1.550 176.278 174.700 0.047 0.000 1.070 221 T CA 1.408 63.541 62.100 0.055 0.000 1.166 221 T CB -0.033 68.855 68.868 0.032 0.000 0.862 221 T HN 0.279 nan 8.240 nan 0.000 0.436 222 V N 1.431 121.365 119.914 0.034 0.000 3.596 222 V HA 0.373 4.493 4.120 0.000 0.000 0.289 222 V C 0.750 176.860 176.094 0.026 0.000 1.336 222 V CA 0.022 62.337 62.300 0.026 0.000 1.137 222 V CB -0.699 31.134 31.823 0.017 0.000 0.966 222 V HN 0.553 nan 8.190 nan 0.000 0.428 223 L N 1.256 122.499 121.223 0.034 0.000 3.533 223 L HA -0.187 4.153 4.340 0.000 0.000 0.477 223 L C 1.257 178.137 176.870 0.016 0.000 1.306 223 L CA 0.738 55.596 54.840 0.030 0.000 0.850 223 L CB -1.217 40.857 42.059 0.026 0.000 1.654 223 L HN 0.642 nan 8.230 nan 0.000 0.863 224 S N -1.211 114.497 115.700 0.013 0.000 2.577 224 S HA 0.179 4.649 4.470 0.000 0.000 0.219 224 S C 0.817 175.415 174.600 -0.003 0.000 0.962 224 S CA -0.303 57.899 58.200 0.003 0.000 0.921 224 S CB 0.235 63.436 63.200 0.002 0.000 0.789 224 S HN 0.495 nan 8.310 nan 0.000 0.497 225 I N 3.069 123.640 120.570 0.000 0.000 2.845 225 I HA 0.103 4.273 4.170 0.000 0.000 0.296 225 I C -2.496 173.605 176.117 -0.027 0.000 1.216 225 I CA -1.808 59.486 61.300 -0.009 0.000 1.438 225 I CB 0.772 38.771 38.000 -0.002 0.000 1.342 225 I HN 0.062 nan 8.210 nan 0.000 0.577 226 P HA 0.078 nan 4.420 nan 0.000 0.270 226 P C -0.173 177.084 177.300 -0.072 0.000 1.242 226 P CA 0.020 63.094 63.100 -0.043 0.000 0.768 226 P CB 0.582 32.260 31.700 -0.038 0.000 0.820 227 E N 2.169 122.317 120.200 -0.086 0.000 2.209 227 E HA -0.229 4.121 4.350 0.000 0.000 0.196 227 E C 0.730 177.207 176.600 -0.205 0.000 0.993 227 E CA 1.528 57.837 56.400 -0.152 0.000 0.819 227 E CB -0.128 29.496 29.700 -0.127 0.000 0.745 227 E HN 0.661 nan 8.360 nan 0.000 0.477 228 D N 0.041 120.367 120.400 -0.123 0.000 2.328 228 D HA 0.104 4.744 4.640 0.000 0.000 0.226 228 D C 0.166 176.418 176.300 -0.081 0.000 1.066 228 D CA -0.054 53.886 54.000 -0.100 0.000 0.861 228 D CB 0.160 40.932 40.800 -0.045 0.000 0.912 228 D HN 0.049 nan 8.370 nan 0.000 0.521 229 A N 0.732 123.499 122.820 -0.088 0.000 2.445 229 A HA 0.136 4.457 4.320 0.000 0.000 0.242 229 A C 1.288 178.843 177.584 -0.048 0.000 1.075 229 A CA -0.389 51.614 52.037 -0.057 0.000 0.777 229 A CB 0.433 19.403 19.000 -0.049 0.000 1.013 229 A HN 0.143 nan 8.150 nan 0.000 0.493 230 K N 1.225 121.611 120.400 -0.024 0.000 2.113 230 K HA -0.146 4.174 4.320 0.000 0.000 0.208 230 K C 1.549 178.148 176.600 -0.001 0.000 1.047 230 K CA 1.550 57.833 56.287 -0.006 0.000 0.928 230 K CB -0.326 32.173 32.500 -0.002 0.000 0.716 230 K HN 0.470 nan 8.250 nan 0.000 0.446 231 V N 1.020 120.931 119.914 -0.007 0.000 2.867 231 V HA -0.192 3.929 4.120 0.000 0.000 0.260 231 V C 1.736 177.834 176.094 0.008 0.000 1.099 231 V CA 1.520 63.825 62.300 0.008 0.000 1.122 231 V CB -0.308 31.521 31.823 0.010 0.000 0.708 231 V HN 0.281 nan 8.190 nan 0.000 0.490 232 I N -2.498 118.049 120.570 -0.038 0.000 3.616 232 I HA -0.027 4.143 4.170 0.000 0.000 0.296 232 I C 1.957 178.038 176.117 -0.061 0.000 1.226 232 I CA 0.515 61.759 61.300 -0.092 0.000 1.394 232 I CB 0.255 38.110 38.000 -0.242 0.000 1.171 232 I HN 0.266 nan 8.210 nan 0.000 0.442 233 C N 0.664 119.948 119.300 -0.028 0.000 2.535 233 C HA 0.009 4.469 4.460 0.000 0.000 0.310 233 C C 2.455 177.525 174.990 0.133 0.000 1.344 233 C CA 0.339 59.429 59.018 0.121 0.000 1.831 233 C CB -0.619 27.171 27.740 0.083 0.000 2.284 233 C HN 0.592 nan 8.230 nan 0.000 0.523 234 D N 0.658 121.102 120.400 0.073 0.000 2.228 234 D HA -0.198 4.442 4.640 0.000 0.000 0.203 234 D C 0.812 177.155 176.300 0.071 0.000 0.988 234 D CA 1.127 55.164 54.000 0.062 0.000 0.864 234 D CB -0.826 39.997 40.800 0.038 0.000 0.928 234 D HN 0.286 nan 8.370 nan 0.000 0.469 235 Q N -0.604 119.249 119.800 0.088 0.000 2.402 235 Q HA -0.185 4.155 4.340 0.000 0.000 0.356 235 Q C 0.857 176.894 176.000 0.063 0.000 1.344 235 Q CA 0.421 56.278 55.803 0.089 0.000 1.062 235 Q CB -1.895 26.909 28.738 0.110 0.000 1.268 235 Q HN 0.626 nan 8.270 nan 0.000 0.383 236 I N -1.994 118.605 120.570 0.049 0.000 3.941 236 I HA 0.233 4.403 4.170 0.000 0.000 0.321 236 I C 0.854 176.989 176.117 0.031 0.000 1.284 236 I CA 0.641 61.962 61.300 0.035 0.000 1.226 236 I CB 0.412 38.428 38.000 0.025 0.000 1.045 236 I HN 0.324 nan 8.210 nan 0.000 0.420 237 A N 0.338 123.180 122.820 0.036 0.000 2.586 237 A HA 0.649 4.969 4.320 0.000 0.000 0.290 237 A C -2.807 174.799 177.584 0.037 0.000 1.086 237 A CA -0.981 51.070 52.037 0.024 0.000 0.665 237 A CB 0.508 19.508 19.000 -0.000 0.000 1.279 237 A HN -0.215 nan 8.150 nan 0.000 0.423 238 P HA 0.395 nan 4.420 nan 0.000 0.271 238 P C -0.652 176.649 177.300 0.003 0.000 1.216 238 P CA 0.450 63.577 63.100 0.043 0.000 0.771 238 P CB 0.818 32.499 31.700 -0.032 0.000 0.864 239 T N 3.503 118.154 114.554 0.163 0.000 2.930 239 T HA 0.308 4.658 4.350 0.000 0.000 0.313 239 T C -1.247 173.733 174.700 0.466 0.000 1.019 239 T CA -0.306 61.909 62.100 0.192 0.000 1.004 239 T CB 0.165 69.124 68.868 0.152 0.000 0.987 239 T HN 0.215 nan 8.240 nan 0.000 0.456 240 W N 3.954 125.350 121.300 0.159 0.000 2.376 240 W HA 0.617 5.278 4.660 0.000 0.000 0.312 240 W C -0.365 176.279 176.519 0.208 0.000 1.060 240 W CA -1.756 55.717 57.345 0.213 0.000 1.221 240 W CB 0.158 29.772 29.460 0.256 0.000 1.281 240 W HN 0.438 nan 8.180 nan 0.000 0.456 241 I N 3.794 124.585 120.570 0.369 0.000 2.377 241 I HA 0.347 4.517 4.170 0.000 0.000 0.293 241 I C -0.833 175.409 176.117 0.208 0.000 0.987 241 I CA -0.970 60.502 61.300 0.286 0.000 1.185 241 I CB 1.092 39.198 38.000 0.177 0.000 1.341 241 I HN 0.026 nan 8.210 nan 0.000 0.455 242 F N 4.169 124.229 119.950 0.183 0.000 2.388 242 F HA 0.436 4.963 4.527 0.000 0.000 0.358 242 F C 0.707 176.570 175.800 0.106 0.000 1.122 242 F CA -0.312 57.780 58.000 0.154 0.000 1.056 242 F CB 1.656 40.708 39.000 0.086 0.000 1.155 242 F HN 0.432 nan 8.300 nan 0.000 0.461 243 T N -1.569 113.115 114.554 0.217 0.000 2.676 243 T HA 0.845 5.195 4.350 0.000 0.000 0.269 243 T C -0.002 174.770 174.700 0.119 0.000 0.952 243 T CA -0.688 61.496 62.100 0.139 0.000 1.040 243 T CB 1.801 70.720 68.868 0.085 0.000 1.352 243 T HN 0.478 nan 8.240 nan 0.000 0.554 244 T N -3.177 111.424 114.554 0.078 0.000 2.693 244 T HA 0.698 5.048 4.350 0.000 0.000 0.278 244 T C 1.428 176.152 174.700 0.040 0.000 0.994 244 T CA -0.298 61.838 62.100 0.061 0.000 1.033 244 T CB 0.868 69.766 68.868 0.050 0.000 1.342 244 T HN 0.829 nan 8.240 nan 0.000 0.538 245 A N -0.268 122.570 122.820 0.030 0.000 2.172 245 A HA 0.083 4.403 4.320 0.000 0.000 0.216 245 A C 2.155 179.749 177.584 0.017 0.000 1.154 245 A CA 0.668 52.717 52.037 0.020 0.000 0.701 245 A CB -0.807 18.203 19.000 0.016 0.000 0.789 245 A HN 0.739 nan 8.150 nan 0.000 0.465 246 R N -0.258 120.254 120.500 0.020 0.000 2.313 246 R HA 0.206 4.546 4.340 0.000 0.000 0.199 246 R C 0.618 176.928 176.300 0.016 0.000 0.958 246 R CA 0.302 56.412 56.100 0.016 0.000 1.047 246 R CB -0.183 30.126 30.300 0.016 0.000 0.955 246 R HN 0.457 nan 8.270 nan 0.000 0.481 247 A N 1.627 124.458 122.820 0.019 0.000 2.401 247 A HA 0.024 4.344 4.320 0.000 0.000 0.259 247 A C -0.560 177.031 177.584 0.011 0.000 1.103 247 A CA -0.448 51.599 52.037 0.018 0.000 0.789 247 A CB 0.275 19.288 19.000 0.022 0.000 1.035 247 A HN 0.215 nan 8.150 nan 0.000 0.491 248 D N 1.497 121.903 120.400 0.009 0.000 2.450 248 D HA 0.018 4.659 4.640 0.000 0.000 0.247 248 D C 1.174 177.478 176.300 0.006 0.000 1.162 248 D CA 0.622 54.626 54.000 0.007 0.000 0.879 248 D CB 0.582 41.386 40.800 0.006 0.000 1.163 248 D HN 0.686 nan 8.370 nan 0.000 0.472 249 E N 2.644 122.846 120.200 0.004 0.000 2.038 249 E HA -0.269 4.081 4.350 0.000 0.000 0.195 249 E C 1.190 177.792 176.600 0.003 0.000 1.000 249 E CA 1.089 57.489 56.400 0.001 0.000 0.803 249 E CB 0.180 29.879 29.700 -0.001 0.000 0.750 249 E HN 0.552 nan 8.360 nan 0.000 0.448 250 E N 0.685 120.888 120.200 0.006 0.000 2.077 250 E HA -0.217 4.133 4.350 0.000 0.000 0.193 250 E C 1.982 178.592 176.600 0.017 0.000 0.989 250 E CA 1.004 57.411 56.400 0.011 0.000 0.800 250 E CB -0.250 29.457 29.700 0.012 0.000 0.746 250 E HN 0.282 nan 8.360 nan 0.000 0.452 251 K N 1.367 121.775 120.400 0.013 0.000 2.063 251 K HA -0.167 4.153 4.320 0.000 0.000 0.208 251 K C 1.964 178.573 176.600 0.016 0.000 1.048 251 K CA 1.482 57.778 56.287 0.014 0.000 0.928 251 K CB 0.077 32.581 32.500 0.007 0.000 0.713 251 K HN -0.013 nan 8.250 nan 0.000 0.442 252 K N 0.555 120.961 120.400 0.010 0.000 2.103 252 K HA -0.202 4.119 4.320 0.000 0.000 0.207 252 K C 2.199 178.808 176.600 0.014 0.000 1.048 252 K CA 1.441 57.732 56.287 0.007 0.000 0.930 252 K CB -0.159 32.337 32.500 -0.007 0.000 0.716 252 K HN 0.116 nan 8.250 nan 0.000 0.444 253 K N 1.396 121.806 120.400 0.016 0.000 2.026 253 K HA -0.087 4.233 4.320 0.000 0.000 0.208 253 K C 2.255 178.890 176.600 0.058 0.000 1.048 253 K CA 1.183 57.484 56.287 0.023 0.000 0.929 253 K CB 0.065 32.575 32.500 0.016 0.000 0.713 253 K HN 0.059 nan 8.250 nan 0.000 0.439 254 R N 0.290 120.833 120.500 0.072 0.000 2.120 254 R HA -0.111 4.229 4.340 0.000 0.000 0.234 254 R C 2.284 178.713 176.300 0.215 0.000 1.123 254 R CA 1.221 57.401 56.100 0.134 0.000 0.975 254 R CB -0.294 30.074 30.300 0.114 0.000 0.866 254 R HN 0.236 nan 8.270 nan 0.000 0.446 255 L N -0.205 121.089 121.223 0.118 0.000 2.072 255 L HA -0.090 4.251 4.340 0.000 0.000 0.205 255 L C 2.313 179.285 176.870 0.169 0.000 1.079 255 L CA 0.996 55.899 54.840 0.105 0.000 0.752 255 L CB -0.348 41.722 42.059 0.018 0.000 0.906 255 L HN 0.097 nan 8.230 nan 0.000 0.436 256 S N 0.169 115.931 115.700 0.103 0.000 2.419 256 S HA -0.162 4.308 4.470 0.000 0.000 0.233 256 S C 2.190 176.851 174.600 0.100 0.000 1.016 256 S CA 1.079 59.323 58.200 0.073 0.000 0.974 256 S CB -0.243 62.963 63.200 0.010 0.000 0.786 256 S HN 0.481 nan 8.310 nan 0.000 0.492 257 A N 1.055 123.952 122.820 0.127 0.000 1.883 257 A HA -0.074 4.246 4.320 0.000 0.000 0.217 257 A C 1.606 179.224 177.584 0.056 0.000 1.186 257 A CA 1.344 53.422 52.037 0.067 0.000 0.624 257 A CB -0.907 18.120 19.000 0.046 0.000 0.822 257 A HN 0.491 nan 8.150 nan 0.000 0.444 258 F N -0.095 119.864 119.950 0.015 0.000 2.722 258 F HA 0.229 4.757 4.527 0.000 0.000 0.298 258 F C 1.880 177.699 175.800 0.033 0.000 1.175 258 F CA 0.870 58.884 58.000 0.024 0.000 1.462 258 F CB -0.448 38.568 39.000 0.028 0.000 1.111 258 F HN 0.415 nan 8.300 nan 0.000 0.592 259 G N 0.111 109.015 108.800 0.173 0.000 2.137 259 G HA2 -0.237 3.723 3.960 0.000 0.000 0.237 259 G HA3 -0.237 3.723 3.960 0.000 0.000 0.237 259 G C 0.014 175.004 174.900 0.150 0.000 1.002 259 G CA 0.029 45.205 45.100 0.127 0.000 0.702 259 G HN 0.160 nan 8.290 nan 0.000 0.515 260 V N 0.315 120.323 119.914 0.157 0.000 2.607 260 V HA 0.408 4.528 4.120 0.000 0.000 0.289 260 V C 0.614 176.766 176.094 0.097 0.000 1.053 260 V CA -0.528 61.867 62.300 0.158 0.000 0.996 260 V CB 1.519 33.420 31.823 0.131 0.000 0.995 260 V HN 0.382 nan 8.190 nan 0.000 0.476 261 N N 4.044 122.824 118.700 0.134 0.000 2.414 261 N HA 0.474 5.214 4.740 0.000 0.000 0.256 261 N C -0.808 174.647 175.510 -0.092 0.000 1.029 261 N CA -0.146 52.849 53.050 -0.092 0.000 0.948 261 N CB 0.743 39.045 38.487 -0.308 0.000 1.102 261 N HN 0.535 nan 8.380 nan 0.000 0.496 262 I N 3.336 123.765 120.570 -0.236 0.000 2.362 262 I HA 0.314 4.484 4.170 0.000 0.000 0.289 262 I C -0.803 175.092 176.117 -0.370 0.000 0.994 262 I CA -0.637 60.564 61.300 -0.165 0.000 1.158 262 I CB 0.678 38.624 38.000 -0.090 0.000 1.315 262 I HN 0.289 nan 8.210 nan 0.000 0.451 263 F N 3.653 123.375 119.950 -0.380 0.000 2.404 263 F HA 0.337 4.864 4.527 0.000 0.000 0.354 263 F C 0.619 176.293 175.800 -0.210 0.000 1.122 263 F CA -0.550 57.203 58.000 -0.413 0.000 1.080 263 F CB 1.605 40.089 39.000 -0.860 0.000 1.131 263 F HN 0.256 nan 8.300 nan 0.000 0.471 264 T N 5.600 120.163 114.554 0.015 0.000 2.781 264 T HA 0.459 4.809 4.350 0.000 0.000 0.305 264 T C 0.276 175.031 174.700 0.092 0.000 1.001 264 T CA -0.547 61.582 62.100 0.048 0.000 0.950 264 T CB 0.068 68.939 68.868 0.004 0.000 0.955 264 T HN 0.286 nan 8.240 nan 0.000 0.471 265 L N 2.643 123.950 121.223 0.140 0.000 2.473 265 L HA 0.239 4.579 4.340 0.000 0.000 0.268 265 L C 1.653 178.573 176.870 0.084 0.000 1.215 265 L CA -0.194 54.731 54.840 0.141 0.000 0.823 265 L CB 0.522 42.679 42.059 0.164 0.000 1.099 265 L HN 0.672 nan 8.230 nan 0.000 0.483 266 E N -0.227 120.014 120.200 0.068 0.000 2.479 266 E HA 0.007 4.357 4.350 0.000 0.000 0.193 266 E C 0.248 176.869 176.600 0.035 0.000 1.049 266 E CA 0.101 56.528 56.400 0.044 0.000 0.870 266 E CB 0.298 30.020 29.700 0.036 0.000 0.944 266 E HN 0.785 nan 8.360 nan 0.000 0.492 267 T N -0.989 113.588 114.554 0.039 0.000 2.874 267 T HA 0.099 4.449 4.350 0.000 0.000 0.281 267 T C 1.093 175.809 174.700 0.026 0.000 0.994 267 T CA -0.660 61.456 62.100 0.026 0.000 1.015 267 T CB 1.594 70.474 68.868 0.020 0.000 1.028 267 T HN 0.129 nan 8.240 nan 0.000 0.523 268 E N 0.307 120.517 120.200 0.017 0.000 2.299 268 E HA 0.029 4.379 4.350 0.000 0.000 0.193 268 E C 0.560 177.170 176.600 0.016 0.000 0.998 268 E CA 0.073 56.483 56.400 0.016 0.000 0.851 268 E CB 0.300 30.006 29.700 0.010 0.000 0.795 268 E HN 0.456 nan 8.360 nan 0.000 0.492 269 R N 0.619 121.126 120.500 0.012 0.000 2.803 269 R HA 0.478 4.819 4.340 0.000 0.000 0.276 269 R C -0.459 175.845 176.300 0.008 0.000 0.978 269 R CA -0.946 55.158 56.100 0.007 0.000 0.939 269 R CB 1.887 32.184 30.300 -0.006 0.000 1.179 269 R HN 0.053 nan 8.270 nan 0.000 0.472 270 I N 3.150 123.723 120.570 0.006 0.000 2.533 270 I HA -0.006 4.164 4.170 0.000 0.000 0.284 270 I C 0.206 176.292 176.117 -0.051 0.000 1.109 270 I CA 0.187 61.486 61.300 -0.002 0.000 1.412 270 I CB 0.552 38.555 38.000 0.005 0.000 1.396 270 I HN 0.171 nan 8.210 nan 0.000 0.543 271 Q N 6.558 126.322 119.800 -0.060 0.000 2.325 271 Q HA 0.313 4.653 4.340 0.000 0.000 0.262 271 Q C 0.904 176.804 176.000 -0.166 0.000 0.968 271 Q CA -0.722 55.022 55.803 -0.098 0.000 0.877 271 Q CB 2.425 31.124 28.738 -0.064 0.000 1.253 271 Q HN 0.563 nan 8.270 nan 0.000 0.448 272 I N 3.481 123.896 120.570 -0.258 0.000 2.118 272 I HA -0.223 3.947 4.170 0.000 0.000 0.241 272 I C -0.666 175.282 176.117 -0.282 0.000 1.070 272 I CA 1.309 62.361 61.300 -0.413 0.000 1.327 272 I CB -2.248 35.328 38.000 -0.707 0.000 1.034 272 I HN 0.427 nan 8.210 nan 0.000 0.405 273 P HA -0.151 nan 4.420 nan 0.000 0.216 273 P C 1.178 178.435 177.300 -0.073 0.000 1.150 273 P CA 1.595 64.631 63.100 -0.106 0.000 0.843 273 P CB 0.010 31.664 31.700 -0.077 0.000 0.787 274 D N -1.187 119.171 120.400 -0.070 0.000 2.097 274 D HA -0.094 4.546 4.640 0.000 0.000 0.197 274 D C 2.069 178.352 176.300 -0.028 0.000 0.984 274 D CA 0.935 54.921 54.000 -0.022 0.000 0.826 274 D CB -0.941 39.861 40.800 0.004 0.000 0.973 274 D HN -0.049 nan 8.370 nan 0.000 0.460 275 V N 1.278 121.105 119.914 -0.145 0.000 2.332 275 V HA -0.233 3.887 4.120 0.000 0.000 0.248 275 V C 2.652 178.629 176.094 -0.194 0.000 1.055 275 V CA 1.243 63.326 62.300 -0.362 0.000 1.038 275 V CB -0.508 30.907 31.823 -0.680 0.000 0.651 275 V HN 0.211 nan 8.190 nan 0.000 0.450 276 L N -0.399 120.763 121.223 -0.103 0.000 2.046 276 L HA -0.210 4.130 4.340 0.000 0.000 0.208 276 L C 2.604 179.513 176.870 0.065 0.000 1.077 276 L CA 1.940 56.792 54.840 0.019 0.000 0.747 276 L CB -0.652 41.436 42.059 0.048 0.000 0.896 276 L HN 0.323 nan 8.230 nan 0.000 0.432 277 K N 0.937 121.359 120.400 0.038 0.000 2.009 277 K HA -0.204 4.116 4.320 0.000 0.000 0.210 277 K C 2.103 178.764 176.600 0.101 0.000 1.049 277 K CA 1.596 57.916 56.287 0.056 0.000 0.929 277 K CB -0.131 32.390 32.500 0.034 0.000 0.714 277 K HN 0.199 nan 8.250 nan 0.000 0.440 278 I N 1.193 121.834 120.570 0.118 0.000 2.286 278 I HA -0.305 3.865 4.170 0.000 0.000 0.248 278 I C 2.225 178.452 176.117 0.183 0.000 1.115 278 I CA 1.073 62.471 61.300 0.163 0.000 1.392 278 I CB -0.201 37.936 38.000 0.229 0.000 1.065 278 I HN 0.232 nan 8.210 nan 0.000 0.418 279 L N 0.390 121.735 121.223 0.203 0.000 2.083 279 L HA -0.198 4.143 4.340 0.000 0.000 0.209 279 L C 2.855 179.909 176.870 0.307 0.000 1.083 279 L CA 1.260 56.274 54.840 0.290 0.000 0.752 279 L CB -0.663 41.544 42.059 0.247 0.000 0.899 279 L HN 0.245 nan 8.230 nan 0.000 0.433 280 A N 0.050 123.038 122.820 0.280 0.000 1.877 280 A HA -0.228 4.092 4.320 0.000 0.000 0.216 280 A C 2.107 179.888 177.584 0.329 0.000 1.186 280 A CA 1.634 53.898 52.037 0.378 0.000 0.620 280 A CB -0.484 18.662 19.000 0.243 0.000 0.822 280 A HN 0.430 nan 8.150 nan 0.000 0.443 281 E N -0.179 120.155 120.200 0.224 0.000 2.267 281 E HA -0.159 4.191 4.350 0.000 0.000 0.197 281 E C 1.189 177.916 176.600 0.212 0.000 0.998 281 E CA 1.059 57.572 56.400 0.189 0.000 0.830 281 E CB -0.009 29.780 29.700 0.147 0.000 0.751 281 E HN 0.553 nan 8.360 nan 0.000 0.491 282 E N -0.927 119.426 120.200 0.255 0.000 2.479 282 E HA 0.052 4.402 4.350 0.000 0.000 0.193 282 E C 1.171 177.957 176.600 0.309 0.000 1.049 282 E CA 0.564 57.132 56.400 0.279 0.000 0.870 282 E CB 1.123 31.016 29.700 0.321 0.000 0.944 282 E HN 0.380 nan 8.360 nan 0.000 0.492 283 G N 1.243 110.206 108.800 0.273 0.000 2.232 283 G HA2 -0.227 3.734 3.960 0.000 0.000 0.226 283 G HA3 -0.227 3.734 3.960 0.000 0.000 0.226 283 G C 0.368 175.296 174.900 0.047 0.000 0.996 283 G CA -0.188 45.017 45.100 0.175 0.000 0.626 283 G HN 0.199 nan 8.290 nan 0.000 0.509 284 I N 2.112 122.769 120.570 0.146 0.000 2.664 284 I HA 0.178 4.348 4.170 0.000 0.000 0.284 284 I C 1.780 177.877 176.117 -0.033 0.000 1.154 284 I CA 0.613 61.950 61.300 0.061 0.000 1.402 284 I CB 0.327 38.420 38.000 0.156 0.000 1.395 284 I HN 0.224 nan 8.210 nan 0.000 0.545 285 M N 4.005 123.463 119.600 -0.235 0.000 2.465 285 M HA 0.040 4.520 4.480 0.000 0.000 0.249 285 M C 0.247 176.592 176.300 0.075 0.000 1.130 285 M CA 0.359 55.436 55.300 -0.372 0.000 1.067 285 M CB 0.131 32.342 32.600 -0.648 0.000 1.394 285 M HN 0.719 nan 8.290 nan 0.000 0.483 286 S N -0.413 115.351 115.700 0.108 0.000 2.537 286 S HA 0.649 5.119 4.470 0.000 0.000 0.270 286 S C -0.995 173.780 174.600 0.292 0.000 1.142 286 S CA -0.929 57.418 58.200 0.244 0.000 0.870 286 S CB 2.707 65.978 63.200 0.119 0.000 1.112 286 S HN 0.028 nan 8.310 nan 0.000 0.466 287 V N 2.678 122.816 119.914 0.373 0.000 2.686 287 V HA 0.688 4.808 4.120 0.000 0.000 0.306 287 V C -2.155 174.024 176.094 0.141 0.000 1.065 287 V CA -0.671 61.768 62.300 0.232 0.000 0.894 287 V CB 1.778 33.683 31.823 0.138 0.000 1.004 287 V HN 1.045 nan 8.190 nan 0.000 0.424 288 Y N 6.212 126.402 120.300 -0.184 0.000 2.434 288 Y HA 0.642 5.192 4.550 0.000 0.000 0.341 288 Y C -0.297 175.460 175.900 -0.238 0.000 0.965 288 Y CA -0.755 57.102 58.100 -0.406 0.000 1.205 288 Y CB 1.445 39.628 38.460 -0.461 0.000 1.121 288 Y HN 0.521 nan 8.280 nan 0.000 0.507 289 V N 8.089 127.723 119.914 -0.466 0.000 2.339 289 V HA 0.161 4.281 4.120 0.000 0.000 0.261 289 V C 0.582 176.427 176.094 -0.416 0.000 1.058 289 V CA -0.020 62.010 62.300 -0.451 0.000 0.897 289 V CB 0.866 32.320 31.823 -0.615 0.000 1.052 289 V HN 0.871 nan 8.190 nan 0.000 0.480 290 E N 3.487 123.435 120.200 -0.420 0.000 2.045 290 E HA 0.174 4.524 4.350 0.000 0.000 0.190 290 E C 1.152 177.592 176.600 -0.267 0.000 0.968 290 E CA 0.688 56.890 56.400 -0.330 0.000 0.813 290 E CB 0.311 29.854 29.700 -0.262 0.000 0.780 290 E HN 0.736 nan 8.360 nan 0.000 0.455 291 G N -0.328 108.283 108.800 -0.315 0.000 2.432 291 G HA2 0.526 4.486 3.960 0.000 0.000 0.331 291 G HA3 0.526 4.486 3.960 0.000 0.000 0.331 291 G C -0.466 174.198 174.900 -0.394 0.000 1.170 291 G CA -0.148 44.751 45.100 -0.336 0.000 0.943 291 G HN 0.303 nan 8.290 nan 0.000 0.483 292 G N -0.208 108.388 108.800 -0.340 0.000 3.448 292 G HA2 0.234 4.194 3.960 0.000 0.000 0.685 292 G HA3 0.234 4.194 3.960 0.000 0.000 0.685 292 G C 0.788 175.527 174.900 -0.267 0.000 1.151 292 G CA 0.483 45.438 45.100 -0.240 0.000 1.023 292 G HN 1.739 nan 8.290 nan 0.000 0.499 293 S N 0.796 116.428 115.700 -0.115 0.000 2.399 293 S HA 0.122 4.592 4.470 0.000 0.000 0.231 293 S C 2.611 177.217 174.600 0.010 0.000 1.022 293 S CA 1.725 59.918 58.200 -0.012 0.000 0.983 293 S CB 0.014 63.209 63.200 -0.008 0.000 0.803 293 S HN 2.106 nan 8.310 nan 0.000 0.480 294 A N 1.403 124.209 122.820 -0.024 0.000 1.929 294 A HA 0.181 4.502 4.320 0.000 0.000 0.216 294 A C 2.371 179.964 177.584 0.015 0.000 1.176 294 A CA 1.253 53.286 52.037 -0.007 0.000 0.628 294 A CB -0.929 18.059 19.000 -0.019 0.000 0.816 294 A HN 0.416 nan 8.150 nan 0.000 0.444 295 V N -0.350 119.558 119.914 -0.011 0.000 2.358 295 V HA -0.286 3.834 4.120 0.000 0.000 0.246 295 V C 2.288 178.512 176.094 0.217 0.000 1.047 295 V CA 2.296 64.635 62.300 0.065 0.000 1.035 295 V CB -1.109 30.704 31.823 -0.016 0.000 0.658 295 V HN 0.729 nan 8.190 nan 0.000 0.452 296 H N -0.140 118.975 119.070 0.075 0.000 2.321 296 H HA -0.108 4.448 4.556 0.000 0.000 0.300 296 H C 2.379 177.748 175.328 0.069 0.000 1.087 296 H CA 1.010 57.084 56.048 0.043 0.000 1.319 296 H CB -0.345 29.403 29.762 -0.023 0.000 1.379 296 H HN 0.502 nan 8.280 nan 0.000 0.501 297 G N -0.211 108.687 108.800 0.164 0.000 2.469 297 G HA2 -0.297 3.663 3.960 0.000 0.000 0.220 297 G HA3 -0.297 3.663 3.960 0.000 0.000 0.220 297 G C 1.781 176.706 174.900 0.042 0.000 1.136 297 G CA 1.217 46.357 45.100 0.067 0.000 0.759 297 G HN 0.309 nan 8.290 nan 0.000 0.562 298 S N 0.475 116.211 115.700 0.060 0.000 2.357 298 S HA 0.023 4.493 4.470 0.000 0.000 0.221 298 S C 1.976 176.579 174.600 0.005 0.000 1.031 298 S CA 0.777 58.968 58.200 -0.014 0.000 0.982 298 S CB -0.428 62.729 63.200 -0.071 0.000 0.853 298 S HN 0.325 nan 8.310 nan 0.000 0.458 299 F N 1.761 121.731 119.950 0.032 0.000 2.095 299 F HA -0.154 4.373 4.527 0.000 0.000 0.298 299 F C 2.449 178.350 175.800 0.169 0.000 1.104 299 F CA 0.999 59.050 58.000 0.085 0.000 1.232 299 F CB -0.743 38.303 39.000 0.077 0.000 0.987 299 F HN -0.001 nan 8.300 nan 0.000 0.475 300 V N -0.222 119.846 119.914 0.257 0.000 2.343 300 V HA -0.305 3.816 4.120 0.000 0.000 0.247 300 V C 2.305 178.583 176.094 0.308 0.000 1.051 300 V CA 2.034 64.480 62.300 0.244 0.000 1.036 300 V CB -0.586 31.265 31.823 0.047 0.000 0.654 300 V HN 0.188 nan 8.190 nan 0.000 0.451 301 K N 0.487 120.940 120.400 0.087 0.000 2.097 301 K HA -0.152 4.168 4.320 0.000 0.000 0.206 301 K C 1.943 178.587 176.600 0.074 0.000 1.049 301 K CA 1.408 57.663 56.287 -0.052 0.000 0.933 301 K CB -0.176 32.221 32.500 -0.173 0.000 0.717 301 K HN 0.419 nan 8.250 nan 0.000 0.442 302 E N -0.657 119.584 120.200 0.070 0.000 2.435 302 E HA 0.064 4.415 4.350 0.000 0.000 0.195 302 E C 0.679 177.333 176.600 0.090 0.000 1.029 302 E CA 0.822 57.248 56.400 0.044 0.000 0.865 302 E CB 0.070 29.747 29.700 -0.038 0.000 0.833 302 E HN 0.480 nan 8.360 nan 0.000 0.510 303 G N 1.440 110.356 108.800 0.194 0.000 2.272 303 G HA2 -0.288 3.672 3.960 0.000 0.000 0.280 303 G HA3 -0.288 3.672 3.960 0.000 0.000 0.280 303 G C 0.396 175.304 174.900 0.014 0.000 1.067 303 G CA 0.293 45.452 45.100 0.099 0.000 0.902 303 G HN 0.328 nan 8.290 nan 0.000 0.500 304 C N 0.876 120.290 119.300 0.190 0.000 2.352 304 C HA 0.635 5.095 4.460 0.000 0.000 0.321 304 C C 0.265 175.459 174.990 0.340 0.000 1.407 304 C CA -0.371 58.754 59.018 0.179 0.000 1.783 304 C CB -2.250 25.557 27.740 0.112 0.000 2.698 304 C HN 0.683 nan 8.230 nan 0.000 0.555 305 F N -1.384 118.594 119.950 0.046 0.000 2.591 305 F HA 0.661 5.188 4.527 0.000 0.000 0.309 305 F C 0.187 175.868 175.800 -0.198 0.000 1.098 305 F CA -0.924 57.039 58.000 -0.063 0.000 0.937 305 F CB 1.130 40.100 39.000 -0.051 0.000 1.250 305 F HN -0.259 nan 8.300 nan 0.000 0.447 306 Q N 0.760 120.359 119.800 -0.336 0.000 2.391 306 Q HA 0.289 4.630 4.340 0.000 0.000 0.211 306 Q C -0.454 175.408 176.000 -0.229 0.000 0.908 306 Q CA 0.735 56.219 55.803 -0.532 0.000 0.920 306 Q CB 0.582 28.568 28.738 -1.252 0.000 1.056 306 Q HN 0.822 nan 8.270 nan 0.000 0.523 307 E N -0.472 119.713 120.200 -0.025 0.000 2.372 307 E HA 0.398 4.748 4.350 0.000 0.000 0.279 307 E C -1.490 175.118 176.600 0.014 0.000 0.946 307 E CA -0.505 55.930 56.400 0.058 0.000 0.769 307 E CB 1.505 31.266 29.700 0.102 0.000 1.230 307 E HN -0.066 nan 8.360 nan 0.000 0.442 308 I N 5.083 125.592 120.570 -0.103 0.000 2.466 308 I HA 0.449 4.619 4.170 0.000 0.000 0.289 308 I C -1.128 174.781 176.117 -0.348 0.000 1.026 308 I CA -0.770 60.319 61.300 -0.353 0.000 1.078 308 I CB 1.518 39.187 38.000 -0.552 0.000 1.249 308 I HN 0.601 nan 8.210 nan 0.000 0.429 309 I N 7.381 127.748 120.570 -0.339 0.000 2.439 309 I HA 0.322 4.492 4.170 0.000 0.000 0.283 309 I C -1.147 174.955 176.117 -0.026 0.000 1.023 309 I CA -0.511 60.660 61.300 -0.214 0.000 1.100 309 I CB 1.599 39.489 38.000 -0.184 0.000 1.238 309 I HN 0.220 nan 8.210 nan 0.000 0.445 310 F N 5.424 125.255 119.950 -0.198 0.000 2.458 310 F HA 0.459 4.986 4.527 0.000 0.000 0.336 310 F C -0.367 175.259 175.800 -0.289 0.000 1.114 310 F CA -1.432 56.433 58.000 -0.224 0.000 0.987 310 F CB 1.258 40.162 39.000 -0.160 0.000 1.130 310 F HN 0.236 nan 8.300 nan 0.000 0.458 311 Y N 3.287 123.582 120.300 -0.009 0.000 2.353 311 Y HA 0.428 4.978 4.550 0.000 0.000 0.340 311 Y C -0.574 175.220 175.900 -0.177 0.000 0.972 311 Y CA -0.535 57.568 58.100 0.006 0.000 1.157 311 Y CB 0.897 39.371 38.460 0.024 0.000 1.157 311 Y HN 0.320 nan 8.280 nan 0.000 0.495 312 F N 2.305 122.350 119.950 0.160 0.000 2.436 312 F HA 0.698 5.225 4.527 0.000 0.000 0.340 312 F C 0.360 176.214 175.800 0.091 0.000 1.113 312 F CA -0.757 57.297 58.000 0.090 0.000 1.022 312 F CB 1.289 40.324 39.000 0.058 0.000 1.128 312 F HN 0.504 nan 8.300 nan 0.000 0.466 313 A N 4.041 126.998 122.820 0.229 0.000 2.306 313 A HA 0.729 5.049 4.320 0.000 0.000 0.330 313 A C -2.534 175.134 177.584 0.140 0.000 1.146 313 A CA -1.882 50.249 52.037 0.157 0.000 0.827 313 A CB 0.580 19.646 19.000 0.110 0.000 1.178 313 A HN 0.491 nan 8.150 nan 0.000 0.490 314 P HA 0.242 nan 4.420 nan 0.000 0.226 314 P C -0.935 176.399 177.300 0.057 0.000 1.783 314 P CA 0.420 63.561 63.100 0.068 0.000 0.980 314 P CB -0.430 31.298 31.700 0.047 0.000 1.967 315 K N 0.900 121.342 120.400 0.070 0.000 2.508 315 K HA 0.576 4.897 4.320 0.000 0.000 0.260 315 K C -0.987 175.650 176.600 0.060 0.000 0.949 315 K CA -0.886 55.435 56.287 0.058 0.000 0.834 315 K CB 2.432 34.971 32.500 0.064 0.000 1.365 315 K HN 0.038 nan 8.250 nan 0.000 0.437 316 L N 3.475 124.726 121.223 0.046 0.000 2.343 316 L HA 0.338 4.679 4.340 0.000 0.000 0.278 316 L C 0.503 177.397 176.870 0.039 0.000 0.996 316 L CA -0.575 54.291 54.840 0.042 0.000 0.831 316 L CB 1.259 43.336 42.059 0.030 0.000 1.232 316 L HN 0.599 nan 8.230 nan 0.000 0.413 317 I N 1.318 121.912 120.570 0.040 0.000 2.429 317 I HA 0.223 4.393 4.170 0.000 0.000 0.247 317 I C 1.436 177.570 176.117 0.029 0.000 1.099 317 I CA 1.028 62.351 61.300 0.037 0.000 1.422 317 I CB -1.134 36.886 38.000 0.034 0.000 1.112 317 I HN 0.789 nan 8.210 nan 0.000 0.430 318 G N 0.411 109.225 108.800 0.023 0.000 2.796 318 G HA2 0.207 4.167 3.960 0.000 0.000 0.226 318 G HA3 0.207 4.167 3.960 0.000 0.000 0.226 318 G C 0.304 175.210 174.900 0.011 0.000 1.381 318 G CA -0.011 45.098 45.100 0.014 0.000 0.867 318 G HN 1.338 nan 8.290 nan 0.000 0.552 319 G N -2.483 106.316 108.800 -0.001 0.000 3.373 319 G HA2 0.337 4.297 3.960 0.000 0.000 0.685 319 G HA3 0.337 4.297 3.960 0.000 0.000 0.685 319 G C 0.642 175.514 174.900 -0.048 0.000 1.166 319 G CA 0.603 45.701 45.100 -0.004 0.000 1.063 319 G HN 1.854 nan 8.290 nan 0.000 0.481 320 T N 1.917 116.398 114.554 -0.122 0.000 2.653 320 T HA -0.175 4.175 4.350 0.000 0.000 0.268 320 T C 1.739 176.256 174.700 -0.304 0.000 1.035 320 T CA 1.939 63.884 62.100 -0.258 0.000 1.154 320 T CB -0.190 68.412 68.868 -0.443 0.000 0.862 320 T HN 0.721 nan 8.240 nan 0.000 0.441 321 H N 0.468 119.540 119.070 0.004 0.000 2.526 321 H HA 0.565 5.121 4.556 0.000 0.000 0.274 321 H C 0.965 176.291 175.328 -0.002 0.000 0.999 321 H CA -0.092 55.957 56.048 0.000 0.000 1.157 321 H CB -0.373 29.389 29.762 -0.001 0.000 1.407 321 H HN 0.329 nan 8.280 nan 0.000 0.568 322 A N 3.404 126.263 122.820 0.065 0.000 2.425 322 A HA 0.249 4.569 4.320 0.000 0.000 0.249 322 A C -1.907 175.691 177.584 0.023 0.000 1.084 322 A CA -1.212 50.850 52.037 0.041 0.000 0.781 322 A CB 0.149 19.163 19.000 0.024 0.000 1.019 322 A HN 0.017 nan 8.150 nan 0.000 0.490 323 P HA 0.118 nan 4.420 nan 0.000 0.271 323 P C -0.196 177.093 177.300 -0.018 0.000 1.226 323 P CA 0.189 63.287 63.100 -0.003 0.000 0.765 323 P CB 0.881 32.574 31.700 -0.012 0.000 0.835 324 S N 2.264 117.954 115.700 -0.017 0.000 2.669 324 S HA 0.222 4.692 4.470 0.000 0.000 0.270 324 S C 1.832 176.399 174.600 -0.054 0.000 1.225 324 S CA -0.704 57.479 58.200 -0.028 0.000 0.991 324 S CB 0.422 63.618 63.200 -0.005 0.000 0.987 324 S HN 0.387 nan 8.310 nan 0.000 0.552 325 L N 0.789 121.953 121.223 -0.098 0.000 2.012 325 L HA -0.043 4.297 4.340 0.000 0.000 0.210 325 L C 0.241 177.091 176.870 -0.034 0.000 1.073 325 L CA 1.090 55.828 54.840 -0.170 0.000 0.748 325 L CB -0.132 41.709 42.059 -0.363 0.000 0.891 325 L HN 0.463 nan 8.230 nan 0.000 0.431 326 I N -1.056 119.523 120.570 0.016 0.000 2.362 326 I HA 0.235 4.405 4.170 0.000 0.000 0.289 326 I C 0.277 176.413 176.117 0.033 0.000 0.994 326 I CA 0.207 61.543 61.300 0.059 0.000 1.158 326 I CB 1.253 39.304 38.000 0.085 0.000 1.315 326 I HN -0.035 nan 8.210 nan 0.000 0.451 327 S N 3.210 118.925 115.700 0.026 0.000 2.496 327 S HA 0.858 5.328 4.470 0.000 0.000 0.260 327 S C 0.607 175.202 174.600 -0.008 0.000 1.122 327 S CA 0.439 58.642 58.200 0.006 0.000 1.019 327 S CB 1.176 64.375 63.200 -0.001 0.000 1.226 327 S HN 1.070 nan 8.310 nan 0.000 0.502 328 G N 0.870 109.661 108.800 -0.016 0.000 2.569 328 G HA2 -0.238 3.722 3.960 0.000 0.000 0.259 328 G HA3 -0.238 3.722 3.960 0.000 0.000 0.259 328 G C 0.429 175.299 174.900 -0.050 0.000 1.263 328 G CA 0.626 45.706 45.100 -0.034 0.000 0.928 328 G HN 0.633 nan 8.290 nan 0.000 0.572 329 E N 0.681 120.832 120.200 -0.081 0.000 2.006 329 E HA 0.278 4.628 4.350 0.000 0.000 0.192 329 E C 1.558 178.080 176.600 -0.131 0.000 0.993 329 E CA 1.150 57.490 56.400 -0.101 0.000 0.808 329 E CB -0.411 29.215 29.700 -0.124 0.000 0.764 329 E HN 2.133 nan 8.360 nan 0.000 0.449 330 G N 0.692 109.347 108.800 -0.241 0.000 2.781 330 G HA2 -0.226 3.734 3.960 0.000 0.000 0.683 330 G HA3 -0.226 3.734 3.960 0.000 0.000 0.683 330 G C -0.677 174.001 174.900 -0.371 0.000 1.390 330 G CA -0.481 44.447 45.100 -0.287 0.000 0.850 330 G HN 0.122 nan 8.290 nan 0.000 0.557 331 F N 0.951 120.916 119.950 0.026 0.000 2.412 331 F HA 0.391 4.918 4.527 0.000 0.000 0.348 331 F C 1.907 177.717 175.800 0.018 0.000 1.102 331 F CA -0.473 57.540 58.000 0.022 0.000 1.196 331 F CB 1.350 40.364 39.000 0.023 0.000 1.144 331 F HN 0.403 nan 8.300 nan 0.000 0.541 332 Q N 0.696 120.594 119.800 0.164 0.000 2.137 332 Q HA -0.009 4.331 4.340 0.000 0.000 0.198 332 Q C 0.586 176.644 176.000 0.097 0.000 0.960 332 Q CA 0.687 56.548 55.803 0.097 0.000 0.847 332 Q CB -0.025 28.751 28.738 0.064 0.000 0.915 332 Q HN 0.524 nan 8.270 nan 0.000 0.448 333 S N -0.340 115.427 115.700 0.113 0.000 2.521 333 S HA 0.334 4.805 4.470 0.000 0.000 0.295 333 S C 0.928 175.563 174.600 0.058 0.000 1.098 333 S CA -0.546 57.697 58.200 0.072 0.000 0.999 333 S CB 0.758 63.987 63.200 0.049 0.000 1.034 333 S HN -0.042 nan 8.310 nan 0.000 0.483 334 M N 3.882 123.502 119.600 0.035 0.000 2.195 334 M HA -0.139 4.341 4.480 0.000 0.000 0.260 334 M C 1.970 178.253 176.300 -0.029 0.000 1.066 334 M CA 1.688 56.990 55.300 0.004 0.000 1.089 334 M CB -1.394 31.209 32.600 0.006 0.000 1.377 334 M HN 0.842 nan 8.290 nan 0.000 0.411 335 K N -0.570 119.820 120.400 -0.016 0.000 2.360 335 K HA -0.144 4.177 4.320 0.000 0.000 0.201 335 K C 0.477 177.047 176.600 -0.050 0.000 1.046 335 K CA 1.418 57.688 56.287 -0.028 0.000 0.945 335 K CB -0.233 32.260 32.500 -0.011 0.000 0.750 335 K HN 0.340 nan 8.250 nan 0.000 0.464 336 D N 1.724 122.094 120.400 -0.050 0.000 2.369 336 D HA 0.003 4.643 4.640 0.000 0.000 0.211 336 D C 0.339 176.443 176.300 -0.326 0.000 1.077 336 D CA 0.088 54.038 54.000 -0.084 0.000 0.842 336 D CB 0.841 41.671 40.800 0.050 0.000 0.947 336 D HN 0.193 nan 8.370 nan 0.000 0.509 337 V N 0.523 120.210 119.914 -0.379 0.000 2.461 337 V HA 0.417 4.537 4.120 0.000 0.000 0.275 337 V C -2.547 173.263 176.094 -0.473 0.000 1.047 337 V CA -1.607 60.262 62.300 -0.718 0.000 0.955 337 V CB 0.913 32.502 31.823 -0.390 0.000 0.988 337 V HN -0.257 nan 8.190 nan 0.000 0.471 338 P HA 0.270 nan 4.420 nan 0.000 0.269 338 P C -0.817 176.375 177.300 -0.180 0.000 1.209 338 P CA -0.275 62.668 63.100 -0.262 0.000 0.776 338 P CB 0.498 32.082 31.700 -0.193 0.000 0.876 339 L N 3.517 124.657 121.223 -0.138 0.000 2.264 339 L HA 0.328 4.668 4.340 0.000 0.000 0.289 339 L C -0.714 176.083 176.870 -0.122 0.000 1.044 339 L CA -0.174 54.593 54.840 -0.123 0.000 0.807 339 L CB 0.126 42.123 42.059 -0.102 0.000 1.192 339 L HN 0.167 nan 8.230 nan 0.000 0.425 340 L N 3.670 124.803 121.223 -0.149 0.000 2.635 340 L HA 0.613 4.953 4.340 0.000 0.000 0.250 340 L C -0.215 176.521 176.870 -0.224 0.000 1.117 340 L CA -0.227 54.514 54.840 -0.165 0.000 0.834 340 L CB 0.699 42.651 42.059 -0.178 0.000 1.544 340 L HN 0.701 nan 8.230 nan 0.000 0.511 341 Q N -0.622 119.035 119.800 -0.238 0.000 2.284 341 Q HA 0.424 4.764 4.340 0.000 0.000 0.269 341 Q C -1.697 174.177 176.000 -0.210 0.000 1.026 341 Q CA -0.586 55.090 55.803 -0.212 0.000 0.831 341 Q CB 1.368 30.055 28.738 -0.084 0.000 1.322 341 Q HN 0.261 nan 8.270 nan 0.000 0.419 342 F N 1.689 121.632 119.950 -0.012 0.000 2.538 342 F HA 0.145 4.672 4.527 0.000 0.000 0.371 342 F C 1.328 177.125 175.800 -0.005 0.000 1.087 342 F CA 0.586 58.578 58.000 -0.013 0.000 1.250 342 F CB 1.322 40.314 39.000 -0.012 0.000 1.110 342 F HN 0.623 nan 8.300 nan 0.000 0.570 343 T N 0.538 115.210 114.554 0.197 0.000 2.969 343 T HA 0.076 4.426 4.350 0.000 0.000 0.250 343 T C -0.569 174.192 174.700 0.102 0.000 1.021 343 T CA 0.284 62.453 62.100 0.115 0.000 1.003 343 T CB -0.020 68.897 68.868 0.082 0.000 1.040 343 T HN 0.602 nan 8.240 nan 0.000 0.492 344 D N 0.269 120.736 120.400 0.112 0.000 2.745 344 D HA 0.327 4.968 4.640 0.000 0.000 0.221 344 D C -1.609 174.711 176.300 0.033 0.000 1.237 344 D CA -0.644 53.395 54.000 0.065 0.000 0.781 344 D CB 1.271 42.111 40.800 0.066 0.000 1.575 344 D HN 0.184 nan 8.370 nan 0.000 0.482 345 I N 1.124 121.690 120.570 -0.006 0.000 2.719 345 I HA 0.422 4.592 4.170 0.000 0.000 0.275 345 I C -0.777 175.328 176.117 -0.020 0.000 1.228 345 I CA -0.675 60.596 61.300 -0.047 0.000 1.035 345 I CB 1.147 39.067 38.000 -0.133 0.000 1.286 345 I HN 0.273 nan 8.210 nan 0.000 0.531 346 T N 0.617 115.176 114.554 0.007 0.000 2.823 346 T HA 0.427 4.778 4.350 0.000 0.000 0.279 346 T C -0.385 174.340 174.700 0.043 0.000 0.998 346 T CA -0.581 61.533 62.100 0.024 0.000 0.994 346 T CB 2.355 71.246 68.868 0.038 0.000 0.960 346 T HN 0.672 nan 8.240 nan 0.000 0.448 347 Q N 2.377 122.202 119.800 0.042 0.000 2.286 347 Q HA 0.480 4.820 4.340 0.000 0.000 0.257 347 Q C -1.065 174.984 176.000 0.081 0.000 0.941 347 Q CA -0.491 55.349 55.803 0.061 0.000 0.912 347 Q CB 0.475 29.238 28.738 0.042 0.000 1.192 347 Q HN 0.760 nan 8.270 nan 0.000 0.410 348 I N 5.334 125.974 120.570 0.116 0.000 2.437 348 I HA 0.392 4.563 4.170 0.000 0.000 0.279 348 I C 0.644 176.823 176.117 0.103 0.000 1.028 348 I CA -0.171 61.204 61.300 0.124 0.000 1.142 348 I CB 0.859 38.981 38.000 0.203 0.000 1.266 348 I HN 1.065 nan 8.210 nan 0.000 0.461 349 G N 6.329 115.170 108.800 0.069 0.000 2.527 349 G HA2 -0.325 3.636 3.960 0.000 0.000 0.268 349 G HA3 -0.325 3.636 3.960 0.000 0.000 0.268 349 G C 0.611 175.545 174.900 0.056 0.000 1.175 349 G CA 0.453 45.585 45.100 0.054 0.000 0.962 349 G HN 0.808 nan 8.290 nan 0.000 0.560 350 R N 0.792 121.325 120.500 0.054 0.000 2.310 350 R HA 0.295 4.635 4.340 0.000 0.000 0.202 350 R C -0.202 176.142 176.300 0.073 0.000 0.933 350 R CA 0.787 56.917 56.100 0.051 0.000 1.054 350 R CB -0.027 30.296 30.300 0.039 0.000 0.985 350 R HN 0.444 nan 8.270 nan 0.000 0.489 351 D N 1.064 121.524 120.400 0.101 0.000 2.385 351 D HA 0.390 5.030 4.640 0.000 0.000 0.254 351 D C -0.086 176.306 176.300 0.153 0.000 1.053 351 D CA -0.554 53.532 54.000 0.144 0.000 0.992 351 D CB 1.637 42.551 40.800 0.189 0.000 1.145 351 D HN -0.033 nan 8.370 nan 0.000 0.523 352 I N 0.536 121.218 120.570 0.187 0.000 2.433 352 I HA 0.224 4.394 4.170 0.000 0.000 0.292 352 I C 0.093 176.321 176.117 0.184 0.000 1.001 352 I CA -0.765 60.626 61.300 0.151 0.000 1.119 352 I CB 1.863 39.924 38.000 0.102 0.000 1.289 352 I HN -0.031 nan 8.210 nan 0.000 0.438 353 K N 7.820 128.271 120.400 0.086 0.000 2.293 353 K HA 0.576 4.896 4.320 0.000 0.000 0.267 353 K C -1.498 175.084 176.600 -0.029 0.000 1.010 353 K CA -0.520 55.720 56.287 -0.079 0.000 0.875 353 K CB 0.964 33.368 32.500 -0.160 0.000 1.106 353 K HN 0.593 nan 8.250 nan 0.000 0.450 354 L N 3.582 124.825 121.223 0.033 0.000 2.296 354 L HA 0.405 4.746 4.340 0.000 0.000 0.286 354 L C 0.095 177.002 176.870 0.061 0.000 1.023 354 L CA -0.899 53.990 54.840 0.081 0.000 0.812 354 L CB 1.589 43.772 42.059 0.206 0.000 1.223 354 L HN 0.675 nan 8.230 nan 0.000 0.421 355 T N 1.786 116.395 114.554 0.091 0.000 2.824 355 T HA 0.821 5.171 4.350 0.000 0.000 0.282 355 T C -0.739 174.032 174.700 0.120 0.000 0.993 355 T CA -0.296 61.834 62.100 0.050 0.000 0.967 355 T CB 1.721 70.609 68.868 0.034 0.000 0.960 355 T HN 0.814 nan 8.240 nan 0.000 0.441 356 A N 4.075 126.901 122.820 0.009 0.000 2.515 356 A HA 0.903 5.223 4.320 0.000 0.000 0.296 356 A C -1.055 176.509 177.584 -0.033 0.000 1.094 356 A CA -0.935 51.078 52.037 -0.040 0.000 0.718 356 A CB 1.609 20.485 19.000 -0.207 0.000 1.307 356 A HN 0.830 nan 8.150 nan 0.000 0.408 357 K N 0.597 120.975 120.400 -0.036 0.000 2.443 357 K HA 0.580 4.900 4.320 0.000 0.000 0.251 357 K C -2.932 173.633 176.600 -0.058 0.000 0.972 357 K CA -1.905 54.371 56.287 -0.018 0.000 0.833 357 K CB 2.076 34.571 32.500 -0.008 0.000 1.317 357 K HN 0.368 nan 8.250 nan 0.000 0.441 358 P HA -0.095 nan 4.420 nan 0.000 0.271 358 P C -0.366 176.860 177.300 -0.124 0.000 1.238 358 P CA 0.443 63.439 63.100 -0.174 0.000 0.794 358 P CB 0.371 31.868 31.700 -0.338 0.000 0.959 359 T N 0.000 114.481 114.554 -0.122 0.000 3.816 359 T HA 0.000 4.350 4.350 0.000 0.000 0.228 359 T CA 0.000 62.044 62.100 -0.093 0.000 1.349 359 T CB 0.000 68.822 68.868 -0.077 0.000 0.612 359 T HN 0.000 nan 8.240 nan 0.000 0.658