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 2fzk_1_C DATA FIRST_RESID 1 DATA SEQUENCE ANPLYQKHII SINDLSRDDL NLVLATAAKL KANPQPELLK HKVIASCFFE DATA SEQUENCE ASTRTRLSFE TSMHRLGASV VGFSDSANTS LGKKGETLAD TISVISTYVD DATA SEQUENCE AIVMRHPQEG AARLATEFSG NVPVLNAGDG SNQHPTQTLL DLFTIQETQG DATA SEQUENCE RLDNLHVAMV GDLKYGRTVH SLTQALAKFD GNRFYFIAPD ALAMPQYILD DATA SEQUENCE MLDEKGIAWS LHSSIEEVMA EVDILYMTRV QKERLDPSEY ANVKAQFVLR DATA SEQUENCE ASDLHNAKAN MKVLHPLPRV DEIATDVDKT PHAWYFQQAG NGIFARQALL DATA SEQUENCE ALVLNRDLVL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.562 177.584 -0.037 0.000 1.274 1 A CA 0.000 51.974 52.037 -0.105 0.000 0.836 1 A CB 0.000 18.958 19.000 -0.069 0.000 0.831 2 N N 2.379 121.055 118.700 -0.039 0.000 1.863 2 N HA -0.083 4.656 4.740 -0.000 0.000 0.317 2 N C -1.252 174.315 175.510 0.095 0.000 1.256 2 N CA 0.689 53.763 53.050 0.040 0.000 0.793 2 N CB 0.689 39.218 38.487 0.071 0.000 1.017 2 N HN 0.305 nan 8.380 nan 0.000 0.498 3 P HA -0.152 nan 4.420 nan 0.000 0.215 3 P C 0.698 178.042 177.300 0.074 0.000 1.153 3 P CA 1.356 64.495 63.100 0.065 0.000 0.853 3 P CB 0.149 31.877 31.700 0.047 0.000 0.788 4 L N -3.336 117.935 121.223 0.081 0.000 2.611 4 L HA 0.101 4.440 4.340 -0.000 0.000 0.229 4 L C 0.878 177.790 176.870 0.070 0.000 1.137 4 L CA -0.597 54.280 54.840 0.062 0.000 0.901 4 L CB -0.776 41.319 42.059 0.059 0.000 1.098 4 L HN -0.001 nan 8.230 nan 0.000 0.456 5 Y N 2.049 122.343 120.300 -0.011 0.000 2.610 5 Y HA -0.118 4.432 4.550 -0.000 0.000 0.332 5 Y C 1.105 176.981 175.900 -0.041 0.000 1.201 5 Y CA -0.081 58.009 58.100 -0.017 0.000 1.465 5 Y CB 0.417 38.870 38.460 -0.012 0.000 1.283 5 Y HN 0.181 nan 8.280 nan 0.000 0.563 6 Q N 1.813 121.167 119.800 -0.743 0.000 2.401 6 Q HA -0.318 4.022 4.340 -0.000 0.000 0.244 6 Q C -0.594 175.165 176.000 -0.402 0.000 0.941 6 Q CA 1.463 56.888 55.803 -0.629 0.000 1.179 6 Q CB -1.135 27.136 28.738 -0.778 0.000 1.665 6 Q HN 0.718 nan 8.270 nan 0.000 0.547 7 K N 0.391 120.629 120.400 -0.269 0.000 2.110 7 K HA 0.261 4.580 4.320 -0.000 0.000 0.263 7 K C 0.082 176.555 176.600 -0.212 0.000 0.975 7 K CA -0.541 55.606 56.287 -0.232 0.000 0.895 7 K CB 0.722 33.171 32.500 -0.085 0.000 1.060 7 K HN 0.066 nan 8.250 nan 0.000 0.448 8 H N 2.319 121.369 119.070 -0.033 0.000 2.679 8 H HA 0.141 4.697 4.556 -0.000 0.000 0.369 8 H C -0.103 175.225 175.328 0.000 0.000 1.178 8 H CA 0.129 56.163 56.048 -0.023 0.000 1.419 8 H CB 0.667 30.415 29.762 -0.024 0.000 1.458 8 H HN 0.296 nan 8.280 nan 0.000 0.605 9 I N 3.515 124.174 120.570 0.148 0.000 2.537 9 I HA 0.105 4.275 4.170 -0.000 0.000 0.276 9 I C 0.803 176.978 176.117 0.096 0.000 1.063 9 I CA 0.090 61.455 61.300 0.109 0.000 1.144 9 I CB 0.082 38.149 38.000 0.113 0.000 1.252 9 I HN 0.512 nan 8.210 nan 0.000 0.480 10 I N 1.834 122.451 120.570 0.078 0.000 3.366 10 I HA 0.124 4.294 4.170 -0.000 0.000 0.267 10 I C 1.002 177.151 176.117 0.054 0.000 1.149 10 I CA 0.508 61.838 61.300 0.049 0.000 1.436 10 I CB 0.392 38.400 38.000 0.013 0.000 1.379 10 I HN 0.450 nan 8.210 nan 0.000 0.460 11 S N -0.083 115.649 115.700 0.054 0.000 2.542 11 S HA 0.352 4.822 4.470 -0.000 0.000 0.293 11 S C 0.499 175.137 174.600 0.063 0.000 1.089 11 S CA -0.625 57.609 58.200 0.057 0.000 0.961 11 S CB 1.705 64.928 63.200 0.038 0.000 1.062 11 S HN 0.225 nan 8.310 nan 0.000 0.483 12 I N 4.620 125.234 120.570 0.072 0.000 2.394 12 I HA -0.055 4.115 4.170 -0.000 0.000 0.251 12 I C 1.555 177.702 176.117 0.050 0.000 1.136 12 I CA 1.793 63.136 61.300 0.070 0.000 1.425 12 I CB -0.696 37.351 38.000 0.078 0.000 1.079 12 I HN 0.843 nan 8.210 nan 0.000 0.425 13 N N 0.438 119.164 118.700 0.044 0.000 2.430 13 N HA -0.172 4.568 4.740 -0.000 0.000 0.186 13 N C 0.726 176.248 175.510 0.021 0.000 1.032 13 N CA 1.152 54.220 53.050 0.029 0.000 0.893 13 N CB -0.119 38.383 38.487 0.025 0.000 0.957 13 N HN 0.483 nan 8.380 nan 0.000 0.442 14 D N 0.217 120.634 120.400 0.028 0.000 2.360 14 D HA 0.089 4.729 4.640 -0.000 0.000 0.210 14 D C -0.023 176.293 176.300 0.026 0.000 1.047 14 D CA 0.308 54.323 54.000 0.025 0.000 0.854 14 D CB 0.641 41.459 40.800 0.031 0.000 0.936 14 D HN 0.231 nan 8.370 nan 0.000 0.514 15 L N 1.941 123.182 121.223 0.030 0.000 2.262 15 L HA 0.213 4.553 4.340 -0.000 0.000 0.288 15 L C 0.847 177.721 176.870 0.007 0.000 1.035 15 L CA -0.611 54.247 54.840 0.030 0.000 0.820 15 L CB 1.473 43.562 42.059 0.051 0.000 1.204 15 L HN -0.150 nan 8.230 nan 0.000 0.424 16 S N 2.718 118.415 115.700 -0.005 0.000 2.600 16 S HA 0.168 4.637 4.470 -0.000 0.000 0.265 16 S C 1.189 175.752 174.600 -0.061 0.000 1.325 16 S CA -0.438 57.740 58.200 -0.037 0.000 1.002 16 S CB 1.355 64.538 63.200 -0.027 0.000 0.921 16 S HN 0.752 nan 8.310 nan 0.000 0.554 17 R N 0.675 121.092 120.500 -0.138 0.000 2.096 17 R HA -0.170 4.169 4.340 -0.000 0.000 0.240 17 R C 1.289 177.547 176.300 -0.071 0.000 1.139 17 R CA 2.352 58.309 56.100 -0.238 0.000 0.952 17 R CB -0.660 29.426 30.300 -0.357 0.000 0.854 17 R HN 0.804 nan 8.270 nan 0.000 0.436 18 D N 0.154 120.537 120.400 -0.030 0.000 2.178 18 D HA -0.141 4.499 4.640 -0.000 0.000 0.202 18 D C 1.313 177.640 176.300 0.045 0.000 0.974 18 D CA 0.963 54.976 54.000 0.023 0.000 0.841 18 D CB -0.227 40.583 40.800 0.016 0.000 0.953 18 D HN 0.298 nan 8.370 nan 0.000 0.478 19 D N 1.092 121.511 120.400 0.033 0.000 2.087 19 D HA -0.098 4.542 4.640 -0.000 0.000 0.192 19 D C 2.491 178.836 176.300 0.076 0.000 0.993 19 D CA 0.428 54.457 54.000 0.048 0.000 0.828 19 D CB -0.476 40.347 40.800 0.038 0.000 0.968 19 D HN 0.192 nan 8.370 nan 0.000 0.448 20 L N 0.721 121.999 121.223 0.091 0.000 2.021 20 L HA -0.263 4.077 4.340 -0.000 0.000 0.215 20 L C 2.113 179.087 176.870 0.173 0.000 1.074 20 L CA 1.458 56.389 54.840 0.153 0.000 0.760 20 L CB -0.616 41.582 42.059 0.232 0.000 0.889 20 L HN 0.110 nan 8.230 nan 0.000 0.433 21 N N -0.323 118.486 118.700 0.181 0.000 2.069 21 N HA -0.233 4.507 4.740 -0.000 0.000 0.191 21 N C 1.787 177.367 175.510 0.117 0.000 1.031 21 N CA 0.967 54.117 53.050 0.167 0.000 0.852 21 N CB -0.169 38.412 38.487 0.157 0.000 1.018 21 N HN 0.137 nan 8.380 nan 0.000 0.423 22 L N 1.142 122.420 121.223 0.091 0.000 2.079 22 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 22 L C 1.863 178.772 176.870 0.066 0.000 1.081 22 L CA 1.347 56.229 54.840 0.071 0.000 0.752 22 L CB -0.367 41.728 42.059 0.060 0.000 0.896 22 L HN -0.004 nan 8.230 nan 0.000 0.433 23 V N -0.580 119.376 119.914 0.072 0.000 2.323 23 V HA -0.253 3.867 4.120 -0.000 0.000 0.244 23 V C 2.460 178.570 176.094 0.026 0.000 1.041 23 V CA 1.851 64.181 62.300 0.050 0.000 1.025 23 V CB -0.475 31.384 31.823 0.059 0.000 0.656 23 V HN 0.420 nan 8.190 nan 0.000 0.451 24 L N -0.223 121.052 121.223 0.086 0.000 2.217 24 L HA -0.034 4.306 4.340 -0.000 0.000 0.211 24 L C 2.572 179.534 176.870 0.153 0.000 1.107 24 L CA 1.057 55.983 54.840 0.143 0.000 0.783 24 L CB -0.698 41.529 42.059 0.279 0.000 0.919 24 L HN 0.352 nan 8.230 nan 0.000 0.442 25 A N 0.029 122.916 122.820 0.113 0.000 1.835 25 A HA -0.144 4.176 4.320 -0.000 0.000 0.213 25 A C 2.327 179.949 177.584 0.064 0.000 1.210 25 A CA 1.932 54.029 52.037 0.100 0.000 0.605 25 A CB -1.021 18.027 19.000 0.080 0.000 0.860 25 A HN 0.268 nan 8.150 nan 0.000 0.447 26 T N 0.864 115.444 114.554 0.042 0.000 2.714 26 T HA -0.208 4.142 4.350 -0.000 0.000 0.268 26 T C 2.069 176.767 174.700 -0.003 0.000 1.036 26 T CA 1.907 64.022 62.100 0.026 0.000 1.148 26 T CB -0.628 68.257 68.868 0.027 0.000 0.856 26 T HN 0.636 nan 8.240 nan 0.000 0.462 27 A N 1.725 124.505 122.820 -0.068 0.000 1.842 27 A HA 0.031 4.351 4.320 -0.000 0.000 0.217 27 A C 2.726 180.238 177.584 -0.120 0.000 1.206 27 A CA 2.257 54.163 52.037 -0.220 0.000 0.630 27 A CB -1.454 17.130 19.000 -0.693 0.000 0.839 27 A HN 0.550 nan 8.150 nan 0.000 0.447 28 A N -0.921 121.915 122.820 0.027 0.000 1.986 28 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 28 A C 2.052 179.660 177.584 0.041 0.000 1.171 28 A CA 2.447 54.577 52.037 0.153 0.000 0.640 28 A CB -0.441 18.713 19.000 0.258 0.000 0.811 28 A HN 0.506 nan 8.150 nan 0.000 0.451 29 K N -0.386 120.035 120.400 0.036 0.000 2.057 29 K HA 0.056 4.376 4.320 -0.000 0.000 0.206 29 K C 1.726 178.339 176.600 0.022 0.000 1.050 29 K CA 1.156 57.459 56.287 0.027 0.000 0.935 29 K CB -0.377 32.142 32.500 0.031 0.000 0.715 29 K HN 0.505 nan 8.250 nan 0.000 0.439 30 L N 0.496 121.739 121.223 0.033 0.000 2.201 30 L HA -0.124 4.215 4.340 -0.000 0.000 0.212 30 L C 2.331 179.248 176.870 0.079 0.000 1.105 30 L CA 1.076 55.960 54.840 0.074 0.000 0.775 30 L CB -0.206 41.923 42.059 0.117 0.000 0.913 30 L HN 0.167 nan 8.230 nan 0.000 0.440 31 K N 0.141 120.503 120.400 -0.064 0.000 2.305 31 K HA -0.021 4.299 4.320 -0.000 0.000 0.199 31 K C 1.955 178.448 176.600 -0.178 0.000 1.047 31 K CA 0.835 56.902 56.287 -0.367 0.000 0.976 31 K CB 0.213 32.180 32.500 -0.887 0.000 0.765 31 K HN 0.224 nan 8.250 nan 0.000 0.474 32 A N 0.886 123.660 122.820 -0.077 0.000 1.887 32 A HA 0.071 4.391 4.320 -0.000 0.000 0.212 32 A C 0.629 178.210 177.584 -0.004 0.000 1.198 32 A CA 0.629 52.645 52.037 -0.035 0.000 0.628 32 A CB 0.033 19.024 19.000 -0.014 0.000 0.847 32 A HN 0.259 nan 8.150 nan 0.000 0.449 33 N N 0.904 119.611 118.700 0.012 0.000 2.623 33 N HA 0.314 5.054 4.740 -0.000 0.000 0.256 33 N C -3.157 172.380 175.510 0.045 0.000 1.045 33 N CA -1.105 51.961 53.050 0.026 0.000 0.863 33 N CB 1.648 40.148 38.487 0.022 0.000 1.182 33 N HN 0.084 nan 8.380 nan 0.000 0.523 34 P HA 0.088 nan 4.420 nan 0.000 0.271 34 P C -0.742 176.593 177.300 0.059 0.000 1.216 34 P CA 0.084 63.234 63.100 0.083 0.000 0.771 34 P CB 0.740 32.502 31.700 0.102 0.000 0.864 35 Q N 4.244 124.079 119.800 0.058 0.000 2.706 35 Q HA 0.157 4.496 4.340 -0.000 0.000 0.250 35 Q C -1.434 174.590 176.000 0.039 0.000 1.120 35 Q CA -1.594 54.233 55.803 0.041 0.000 0.972 35 Q CB 0.917 29.676 28.738 0.036 0.000 1.173 35 Q HN 0.430 nan 8.270 nan 0.000 0.522 36 P HA -0.174 nan 4.420 nan 0.000 0.220 36 P C 0.247 177.558 177.300 0.019 0.000 1.148 36 P CA 1.279 64.400 63.100 0.035 0.000 0.803 36 P CB 0.547 32.268 31.700 0.034 0.000 0.782 37 E N -1.025 119.176 120.200 0.002 0.000 2.476 37 E HA 0.072 4.421 4.350 -0.000 0.000 0.196 37 E C 1.749 178.329 176.600 -0.032 0.000 1.029 37 E CA -0.378 56.006 56.400 -0.027 0.000 0.896 37 E CB -0.451 29.223 29.700 -0.043 0.000 1.012 37 E HN 0.128 nan 8.360 nan 0.000 0.475 38 L N 0.551 121.772 121.223 -0.004 0.000 2.021 38 L HA -0.169 4.171 4.340 -0.000 0.000 0.215 38 L C 1.520 178.393 176.870 0.004 0.000 1.074 38 L CA 1.858 56.701 54.840 0.005 0.000 0.760 38 L CB -0.221 41.852 42.059 0.024 0.000 0.889 38 L HN 0.115 nan 8.230 nan 0.000 0.433 39 L N -0.505 120.723 121.223 0.008 0.000 3.017 39 L HA 0.166 4.505 4.340 -0.000 0.000 0.255 39 L C 0.696 177.570 176.870 0.006 0.000 1.247 39 L CA -0.324 54.527 54.840 0.017 0.000 1.038 39 L CB -0.289 41.786 42.059 0.027 0.000 1.380 39 L HN 0.119 nan 8.230 nan 0.000 0.548 40 K N 0.530 120.901 120.400 -0.049 0.000 2.440 40 K HA -0.047 4.273 4.320 -0.000 0.000 0.270 40 K C 0.368 176.940 176.600 -0.047 0.000 0.980 40 K CA 0.542 56.763 56.287 -0.110 0.000 0.953 40 K CB 0.198 32.534 32.500 -0.274 0.000 0.925 40 K HN 0.344 nan 8.250 nan 0.000 0.497 41 H N -0.889 118.200 119.070 0.031 0.000 3.898 41 H HA -0.152 4.403 4.556 -0.000 0.000 0.171 41 H C -0.442 174.902 175.328 0.027 0.000 0.920 41 H CA 0.851 56.916 56.048 0.028 0.000 1.238 41 H CB -0.502 29.276 29.762 0.027 0.000 0.997 41 H HN 0.412 nan 8.280 nan 0.000 0.380 42 K N 1.915 122.397 120.400 0.136 0.000 2.201 42 K HA 0.473 4.793 4.320 -0.000 0.000 0.278 42 K C -0.039 176.595 176.600 0.057 0.000 1.027 42 K CA -0.387 55.950 56.287 0.084 0.000 0.909 42 K CB 2.216 34.752 32.500 0.059 0.000 1.062 42 K HN -0.048 nan 8.250 nan 0.000 0.465 43 V N 5.047 124.990 119.914 0.048 0.000 2.472 43 V HA 0.483 4.602 4.120 -0.000 0.000 0.290 43 V C 0.215 176.319 176.094 0.017 0.000 1.037 43 V CA -0.764 61.557 62.300 0.035 0.000 0.908 43 V CB 1.240 33.092 31.823 0.047 0.000 0.985 43 V HN 0.566 nan 8.190 nan 0.000 0.454 44 I N 3.377 123.940 120.570 -0.011 0.000 2.533 44 I HA 0.660 4.829 4.170 -0.000 0.000 0.290 44 I C 0.175 176.259 176.117 -0.055 0.000 1.056 44 I CA -0.738 60.538 61.300 -0.040 0.000 1.057 44 I CB 2.049 40.007 38.000 -0.071 0.000 1.240 44 I HN 0.645 nan 8.210 nan 0.000 0.423 45 A N 3.665 126.446 122.820 -0.065 0.000 2.320 45 A HA 0.497 4.816 4.320 -0.000 0.000 0.287 45 A C 0.095 177.583 177.584 -0.160 0.000 1.181 45 A CA -0.218 51.761 52.037 -0.097 0.000 0.831 45 A CB 0.734 19.681 19.000 -0.087 0.000 1.102 45 A HN 0.625 nan 8.150 nan 0.000 0.513 46 S N 2.231 117.830 115.700 -0.169 0.000 2.457 46 S HA 0.352 4.822 4.470 -0.000 0.000 0.216 46 S C -0.615 173.853 174.600 -0.220 0.000 1.392 46 S CA -0.558 57.584 58.200 -0.097 0.000 1.102 46 S CB -0.834 62.347 63.200 -0.032 0.000 1.114 46 S HN 0.716 nan 8.310 nan 0.000 0.484 47 C N 5.351 124.401 119.300 -0.416 0.000 2.200 47 C HA 0.503 4.963 4.460 -0.000 0.000 0.328 47 C C -0.324 174.331 174.990 -0.557 0.000 1.148 47 C CA -0.892 57.533 59.018 -0.987 0.000 1.624 47 C CB -1.988 25.203 27.740 -0.915 0.000 2.167 47 C HN 0.756 nan 8.230 nan 0.000 0.484 48 F N 2.910 122.558 119.950 -0.504 0.000 2.291 48 F HA 0.366 4.892 4.527 -0.000 0.000 0.368 48 F C 0.838 176.672 175.800 0.056 0.000 1.085 48 F CA -1.154 56.788 58.000 -0.096 0.000 1.165 48 F CB 0.133 39.112 39.000 -0.034 0.000 1.429 48 F HN 0.533 nan 8.300 nan 0.000 0.503 49 F N 0.292 120.341 119.950 0.166 0.000 2.451 49 F HA -0.090 4.437 4.527 -0.000 0.000 0.299 49 F C 1.268 177.056 175.800 -0.021 0.000 1.101 49 F CA 0.652 58.702 58.000 0.083 0.000 1.436 49 F CB -0.050 38.810 39.000 -0.234 0.000 1.074 49 F HN 0.314 nan 8.300 nan 0.000 0.553 50 E N 0.936 121.258 120.200 0.203 0.000 2.267 50 E HA 0.524 4.874 4.350 -0.000 0.000 0.248 50 E C -0.487 176.245 176.600 0.220 0.000 0.899 50 E CA -0.794 55.691 56.400 0.141 0.000 0.764 50 E CB 0.985 30.741 29.700 0.094 0.000 1.227 50 E HN 0.062 nan 8.360 nan 0.000 0.421 51 A N 3.298 126.223 122.820 0.176 0.000 2.587 51 A HA 0.151 4.471 4.320 -0.000 0.000 0.233 51 A C 0.378 178.065 177.584 0.172 0.000 1.049 51 A CA 0.876 53.012 52.037 0.164 0.000 0.754 51 A CB 0.354 19.406 19.000 0.087 0.000 0.977 51 A HN 0.520 nan 8.150 nan 0.000 0.509 52 S N 1.460 117.242 115.700 0.135 0.000 2.849 52 S HA 0.252 4.722 4.470 -0.000 0.000 0.141 52 S C 0.916 175.498 174.600 -0.031 0.000 1.109 52 S CA 0.207 58.483 58.200 0.126 0.000 1.106 52 S CB -0.644 62.736 63.200 0.300 0.000 1.637 52 S HN 0.886 nan 8.310 nan 0.000 0.457 53 T N 2.848 117.370 114.554 -0.054 0.000 2.567 53 T HA -0.280 4.070 4.350 -0.000 0.000 0.261 53 T C 1.820 176.478 174.700 -0.070 0.000 1.123 53 T CA 2.094 64.141 62.100 -0.088 0.000 1.166 53 T CB -0.385 68.461 68.868 -0.036 0.000 0.860 53 T HN 0.620 nan 8.240 nan 0.000 0.436 54 R N 0.096 120.595 120.500 -0.001 0.000 2.083 54 R HA -0.131 4.209 4.340 -0.000 0.000 0.237 54 R C 2.714 179.041 176.300 0.044 0.000 1.137 54 R CA 1.947 58.063 56.100 0.028 0.000 0.951 54 R CB -0.558 29.781 30.300 0.065 0.000 0.851 54 R HN 0.381 nan 8.270 nan 0.000 0.434 55 T N 0.018 114.633 114.554 0.101 0.000 2.770 55 T HA -0.117 4.233 4.350 -0.000 0.000 0.263 55 T C 1.727 176.534 174.700 0.179 0.000 1.039 55 T CA 1.328 63.550 62.100 0.202 0.000 1.142 55 T CB -0.185 68.926 68.868 0.406 0.000 0.868 55 T HN 0.313 nan 8.240 nan 0.000 0.435 56 R N 0.658 121.064 120.500 -0.157 0.000 2.083 56 R HA -0.036 4.304 4.340 -0.000 0.000 0.237 56 R C 2.346 178.558 176.300 -0.147 0.000 1.137 56 R CA 1.362 57.128 56.100 -0.556 0.000 0.951 56 R CB -0.457 29.076 30.300 -1.278 0.000 0.851 56 R HN 0.353 nan 8.270 nan 0.000 0.434 57 L N 0.097 121.251 121.223 -0.114 0.000 2.093 57 L HA -0.131 4.208 4.340 -0.000 0.000 0.208 57 L C 2.708 179.590 176.870 0.018 0.000 1.085 57 L CA 1.383 56.202 54.840 -0.035 0.000 0.755 57 L CB -0.522 41.512 42.059 -0.041 0.000 0.904 57 L HN 0.334 nan 8.230 nan 0.000 0.435 58 S N -0.185 115.527 115.700 0.021 0.000 2.368 58 S HA -0.173 4.297 4.470 -0.000 0.000 0.224 58 S C 2.005 176.624 174.600 0.033 0.000 1.029 58 S CA 1.069 59.265 58.200 -0.006 0.000 0.988 58 S CB -0.278 62.899 63.200 -0.039 0.000 0.838 58 S HN 0.354 nan 8.310 nan 0.000 0.462 59 F N 1.497 121.461 119.950 0.024 0.000 2.084 59 F HA -0.034 4.493 4.527 -0.000 0.000 0.296 59 F C 2.658 178.454 175.800 -0.007 0.000 1.111 59 F CA 1.464 59.492 58.000 0.046 0.000 1.224 59 F CB -0.070 39.025 39.000 0.158 0.000 0.991 59 F HN 0.311 nan 8.300 nan 0.000 0.471 60 E N -0.612 119.709 120.200 0.201 0.000 2.051 60 E HA -0.186 4.163 4.350 -0.000 0.000 0.192 60 E C 2.010 178.634 176.600 0.040 0.000 0.991 60 E CA 1.765 58.185 56.400 0.034 0.000 0.799 60 E CB -0.398 29.321 29.700 0.031 0.000 0.748 60 E HN 0.327 nan 8.360 nan 0.000 0.449 61 T N 0.963 115.584 114.554 0.113 0.000 2.665 61 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 61 T C 2.164 176.903 174.700 0.065 0.000 1.035 61 T CA 1.543 63.717 62.100 0.123 0.000 1.151 61 T CB -0.241 68.650 68.868 0.037 0.000 0.862 61 T HN 0.066 nan 8.240 nan 0.000 0.438 62 S N 1.324 117.041 115.700 0.029 0.000 2.370 62 S HA -0.102 4.368 4.470 -0.000 0.000 0.226 62 S C 2.112 176.725 174.600 0.021 0.000 1.033 62 S CA 1.356 59.560 58.200 0.006 0.000 1.011 62 S CB -0.438 62.778 63.200 0.027 0.000 0.852 62 S HN 0.465 nan 8.310 nan 0.000 0.457 63 M N 0.700 120.296 119.600 -0.006 0.000 2.108 63 M HA -0.148 4.331 4.480 -0.000 0.000 0.261 63 M C 1.968 178.201 176.300 -0.111 0.000 1.066 63 M CA 1.418 56.661 55.300 -0.094 0.000 1.107 63 M CB -0.701 31.769 32.600 -0.216 0.000 1.356 63 M HN 0.328 nan 8.290 nan 0.000 0.406 64 H N -0.223 118.862 119.070 0.026 0.000 2.495 64 H HA 0.068 4.624 4.556 -0.000 0.000 0.287 64 H C 2.041 177.377 175.328 0.013 0.000 1.033 64 H CA 0.856 56.914 56.048 0.016 0.000 1.307 64 H CB -0.158 29.609 29.762 0.008 0.000 1.401 64 H HN 0.263 nan 8.280 nan 0.000 0.555 65 R N 0.614 121.182 120.500 0.113 0.000 2.235 65 R HA 0.044 4.384 4.340 -0.000 0.000 0.213 65 R C 1.534 177.871 176.300 0.061 0.000 1.059 65 R CA 0.322 56.464 56.100 0.071 0.000 0.997 65 R CB -0.079 30.240 30.300 0.030 0.000 0.884 65 R HN 0.333 nan 8.270 nan 0.000 0.462 66 L N -0.858 120.397 121.223 0.052 0.000 2.857 66 L HA 0.265 4.605 4.340 -0.000 0.000 0.249 66 L C 0.922 177.812 176.870 0.033 0.000 1.172 66 L CA 0.246 55.111 54.840 0.042 0.000 0.980 66 L CB 0.586 42.667 42.059 0.038 0.000 1.299 66 L HN 0.287 nan 8.230 nan 0.000 0.535 67 G N 0.310 109.140 108.800 0.050 0.000 2.176 67 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.253 67 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.253 67 G C 0.503 175.435 174.900 0.054 0.000 0.979 67 G CA 0.136 45.264 45.100 0.047 0.000 0.641 67 G HN 0.494 nan 8.290 nan 0.000 0.530 68 A N -0.140 122.702 122.820 0.036 0.000 2.327 68 A HA 0.786 5.106 4.320 -0.000 0.000 0.255 68 A C 0.799 178.403 177.584 0.034 0.000 1.099 68 A CA 0.987 53.038 52.037 0.023 0.000 0.801 68 A CB 0.544 19.535 19.000 -0.015 0.000 1.062 68 A HN 1.060 nan 8.150 nan 0.000 0.496 69 S N -1.422 114.297 115.700 0.032 0.000 2.638 69 S HA 0.652 5.122 4.470 -0.000 0.000 0.298 69 S C -0.687 173.909 174.600 -0.006 0.000 1.111 69 S CA -0.529 57.706 58.200 0.058 0.000 1.027 69 S CB 1.586 64.829 63.200 0.072 0.000 1.064 69 S HN 0.664 nan 8.310 nan 0.000 0.525 70 V N 1.972 121.901 119.914 0.025 0.000 2.760 70 V HA 0.698 4.818 4.120 -0.000 0.000 0.309 70 V C -0.580 175.530 176.094 0.026 0.000 1.077 70 V CA -0.789 61.501 62.300 -0.016 0.000 0.910 70 V CB 1.627 33.399 31.823 -0.084 0.000 1.008 70 V HN 0.790 nan 8.190 nan 0.000 0.424 71 V N 0.862 120.781 119.914 0.009 0.000 2.962 71 V HA 1.158 5.278 4.120 -0.000 0.000 0.313 71 V C 0.078 176.161 176.094 -0.018 0.000 1.099 71 V CA 0.114 62.429 62.300 0.026 0.000 0.971 71 V CB 1.435 33.293 31.823 0.057 0.000 1.028 71 V HN 1.438 nan 8.190 nan 0.000 0.430 72 G N 1.620 110.414 108.800 -0.011 0.000 2.325 72 G HA2 0.721 4.680 3.960 -0.000 0.000 0.295 72 G HA3 0.721 4.680 3.960 -0.000 0.000 0.295 72 G C -1.595 173.299 174.900 -0.009 0.000 1.274 72 G CA 0.061 45.067 45.100 -0.157 0.000 0.857 72 G HN 2.090 nan 8.290 nan 0.000 0.499 73 F N -1.819 118.113 119.950 -0.030 0.000 2.773 73 F HA 0.897 5.424 4.527 -0.000 0.000 0.314 73 F C -0.508 175.274 175.800 -0.031 0.000 1.160 73 F CA -1.331 56.638 58.000 -0.051 0.000 0.920 73 F CB 1.163 40.106 39.000 -0.095 0.000 1.323 73 F HN 0.664 nan 8.300 nan 0.000 0.457 74 S N 0.075 115.971 115.700 0.327 0.000 2.632 74 S HA 0.593 5.063 4.470 -0.000 0.000 0.289 74 S C -1.425 173.277 174.600 0.171 0.000 1.115 74 S CA -0.342 57.990 58.200 0.221 0.000 0.889 74 S CB 1.947 65.191 63.200 0.073 0.000 1.116 74 S HN 1.145 nan 8.310 nan 0.000 0.486 75 D N 0.426 120.912 120.400 0.142 0.000 10.072 75 D HA -0.207 4.433 4.640 -0.000 0.000 0.345 75 D C -0.766 175.559 176.300 0.041 0.000 2.868 75 D CA 0.810 54.860 54.000 0.083 0.000 2.275 75 D CB -0.228 40.597 40.800 0.043 0.000 1.073 75 D HN 0.379 nan 8.370 nan 0.000 1.008 76 S N 0.770 116.477 115.700 0.010 0.000 2.235 76 S HA 0.608 5.078 4.470 -0.000 0.000 0.152 76 S C 0.933 175.513 174.600 -0.034 0.000 1.649 76 S CA 0.139 58.315 58.200 -0.039 0.000 1.277 76 S CB 0.521 63.714 63.200 -0.011 0.000 1.299 76 S HN 0.687 nan 8.310 nan 0.000 0.388 77 A N 2.018 124.816 122.820 -0.036 0.000 1.958 77 A HA -0.197 4.123 4.320 -0.000 0.000 0.221 77 A C 1.601 179.164 177.584 -0.035 0.000 1.178 77 A CA 1.767 53.787 52.037 -0.029 0.000 0.642 77 A CB -0.541 18.441 19.000 -0.030 0.000 0.816 77 A HN 0.724 nan 8.150 nan 0.000 0.453 78 N N -1.825 116.842 118.700 -0.054 0.000 2.179 78 N HA 0.010 4.750 4.740 -0.000 0.000 0.247 78 N C 1.158 176.644 175.510 -0.039 0.000 1.293 78 N CA 1.497 54.514 53.050 -0.054 0.000 0.943 78 N CB 0.204 38.641 38.487 -0.083 0.000 1.064 78 N HN 0.386 nan 8.380 nan 0.000 0.416 79 T N -3.397 111.133 114.554 -0.040 0.000 3.016 79 T HA 0.306 4.656 4.350 -0.000 0.000 0.271 79 T C -0.186 174.520 174.700 0.010 0.000 0.968 79 T CA -0.326 61.764 62.100 -0.016 0.000 0.891 79 T CB 0.573 69.431 68.868 -0.017 0.000 1.149 79 T HN 0.353 nan 8.240 nan 0.000 0.524 80 S N 0.848 116.548 115.700 0.001 0.000 4.172 80 S HA 0.029 4.499 4.470 -0.000 0.000 0.357 80 S C -0.368 174.265 174.600 0.055 0.000 0.993 80 S CA -0.181 58.078 58.200 0.098 0.000 0.979 80 S CB -2.189 61.155 63.200 0.239 0.000 0.804 80 S HN 1.410 nan 8.310 nan 0.000 0.525 81 L N -0.943 120.241 121.223 -0.065 0.000 0.917 81 L HA 0.186 4.526 4.340 -0.000 0.000 0.366 81 L C 0.676 177.530 176.870 -0.026 0.000 1.004 81 L CA 2.585 57.388 54.840 -0.062 0.000 1.219 81 L CB -0.556 41.475 42.059 -0.047 0.000 0.252 81 L HN 1.677 nan 8.230 nan 0.000 0.192 82 G N 2.261 111.041 108.800 -0.033 0.000 2.276 82 G HA2 0.011 3.971 3.960 -0.000 0.000 0.177 82 G HA3 0.011 3.971 3.960 -0.000 0.000 0.177 82 G C 0.370 175.255 174.900 -0.026 0.000 1.017 82 G CA 0.191 45.276 45.100 -0.024 0.000 0.750 82 G HN 1.181 nan 8.290 nan 0.000 0.506 83 K N -0.234 120.146 120.400 -0.033 0.000 3.048 83 K HA -0.184 4.136 4.320 -0.000 0.000 0.274 83 K C 0.478 177.061 176.600 -0.027 0.000 1.098 83 K CA 1.786 58.054 56.287 -0.032 0.000 0.807 83 K CB -1.415 31.070 32.500 -0.024 0.000 1.217 83 K HN 1.146 nan 8.250 nan 0.000 0.477 84 K N -2.868 117.515 120.400 -0.028 0.000 2.954 84 K HA 0.072 4.392 4.320 -0.000 0.000 0.971 84 K C 0.603 177.192 176.600 -0.019 0.000 1.507 84 K CA 0.203 56.477 56.287 -0.023 0.000 1.220 84 K CB -1.135 31.353 32.500 -0.021 0.000 3.366 84 K HN 0.571 nan 8.250 nan 0.000 0.111 85 G N 2.324 111.113 108.800 -0.018 0.000 3.047 85 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.203 85 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.203 85 G C 0.000 174.886 174.900 -0.023 0.000 1.444 85 G CA 0.203 45.292 45.100 -0.019 0.000 1.020 85 G HN 0.696 nan 8.290 nan 0.000 0.563 86 E N 2.934 123.119 120.200 -0.025 0.000 3.056 86 E HA 0.246 4.596 4.350 -0.000 0.000 0.264 86 E C 1.226 177.800 176.600 -0.043 0.000 0.899 86 E CA 0.736 57.117 56.400 -0.033 0.000 0.966 86 E CB 0.161 29.844 29.700 -0.028 0.000 0.913 86 E HN 0.680 nan 8.360 nan 0.000 0.522 87 T N 1.962 116.472 114.554 -0.073 0.000 2.932 87 T HA -0.025 4.325 4.350 -0.000 0.000 0.312 87 T C 1.200 175.818 174.700 -0.138 0.000 1.071 87 T CA -0.546 61.486 62.100 -0.113 0.000 1.128 87 T CB 0.853 69.626 68.868 -0.158 0.000 0.984 87 T HN 0.537 nan 8.240 nan 0.000 0.549 88 L N 2.148 123.274 121.223 -0.162 0.000 2.187 88 L HA 0.079 4.419 4.340 -0.000 0.000 0.213 88 L C 2.540 179.239 176.870 -0.285 0.000 1.100 88 L CA 2.098 56.830 54.840 -0.181 0.000 0.765 88 L CB -1.381 40.519 42.059 -0.265 0.000 0.904 88 L HN 0.925 nan 8.230 nan 0.000 0.437 89 A N -0.658 121.872 122.820 -0.483 0.000 1.877 89 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 89 A C 2.003 179.269 177.584 -0.531 0.000 1.186 89 A CA 1.823 53.299 52.037 -0.935 0.000 0.620 89 A CB -0.801 17.356 19.000 -1.405 0.000 0.822 89 A HN 0.494 nan 8.150 nan 0.000 0.443 90 D N -0.724 119.492 120.400 -0.307 0.000 2.117 90 D HA -0.111 4.529 4.640 -0.000 0.000 0.198 90 D C 2.265 178.508 176.300 -0.094 0.000 0.982 90 D CA 2.073 55.981 54.000 -0.153 0.000 0.828 90 D CB -0.617 40.123 40.800 -0.100 0.000 0.967 90 D HN 0.563 nan 8.370 nan 0.000 0.464 91 T N -1.201 113.314 114.554 -0.065 0.000 3.051 91 T HA -0.077 4.273 4.350 -0.000 0.000 0.269 91 T C 1.681 176.391 174.700 0.018 0.000 1.127 91 T CA 0.538 62.643 62.100 0.009 0.000 1.107 91 T CB -0.074 68.859 68.868 0.109 0.000 0.898 91 T HN -0.016 nan 8.240 nan 0.000 0.517 92 I N 0.829 121.383 120.570 -0.027 0.000 2.927 92 I HA 0.136 4.306 4.170 -0.000 0.000 0.268 92 I C 2.607 178.716 176.117 -0.013 0.000 1.153 92 I CA 0.412 61.710 61.300 -0.003 0.000 1.459 92 I CB -0.898 37.105 38.000 0.004 0.000 1.149 92 I HN 0.282 nan 8.210 nan 0.000 0.443 93 S N 1.019 116.712 115.700 -0.011 0.000 2.370 93 S HA -0.121 4.348 4.470 -0.000 0.000 0.226 93 S C 2.213 176.788 174.600 -0.043 0.000 1.033 93 S CA 1.186 59.402 58.200 0.027 0.000 1.011 93 S CB -0.273 62.955 63.200 0.047 0.000 0.852 93 S HN 0.200 nan 8.310 nan 0.000 0.457 94 V N 2.205 122.063 119.914 -0.093 0.000 2.221 94 V HA -0.166 3.954 4.120 -0.000 0.000 0.242 94 V C 2.129 177.942 176.094 -0.468 0.000 1.041 94 V CA 1.703 63.885 62.300 -0.196 0.000 0.995 94 V CB -0.708 31.017 31.823 -0.162 0.000 0.635 94 V HN 0.418 nan 8.190 nan 0.000 0.448 95 I N 0.632 120.926 120.570 -0.460 0.000 2.145 95 I HA -0.333 3.837 4.170 -0.000 0.000 0.244 95 I C 2.679 178.581 176.117 -0.359 0.000 1.075 95 I CA 2.117 63.083 61.300 -0.556 0.000 1.332 95 I CB -0.517 37.377 38.000 -0.177 0.000 1.033 95 I HN 0.424 nan 8.210 nan 0.000 0.410 96 S N 0.127 115.728 115.700 -0.166 0.000 2.488 96 S HA -0.195 4.275 4.470 -0.000 0.000 0.246 96 S C 1.869 176.453 174.600 -0.028 0.000 0.992 96 S CA 1.890 60.056 58.200 -0.057 0.000 0.963 96 S CB -0.651 62.545 63.200 -0.006 0.000 0.754 96 S HN 0.664 nan 8.310 nan 0.000 0.519 97 T N -2.404 112.107 114.554 -0.072 0.000 3.107 97 T HA 0.233 4.582 4.350 -0.000 0.000 0.249 97 T C 1.270 176.134 174.700 0.273 0.000 1.096 97 T CA -0.031 62.114 62.100 0.075 0.000 1.012 97 T CB -0.401 68.522 68.868 0.093 0.000 0.977 97 T HN 0.677 nan 8.240 nan 0.000 0.527 98 Y N 1.089 121.405 120.300 0.026 0.000 2.472 98 Y HA 0.366 4.916 4.550 -0.000 0.000 0.288 98 Y C 1.542 177.451 175.900 0.015 0.000 1.154 98 Y CA -0.575 57.537 58.100 0.020 0.000 1.238 98 Y CB 0.354 38.828 38.460 0.023 0.000 1.287 98 Y HN 0.158 nan 8.280 nan 0.000 0.524 99 V N -1.376 118.652 119.914 0.192 0.000 3.262 99 V HA 0.246 4.366 4.120 -0.000 0.000 0.313 99 V C 0.088 176.215 176.094 0.056 0.000 1.070 99 V CA -0.657 61.702 62.300 0.099 0.000 1.049 99 V CB 1.371 33.233 31.823 0.064 0.000 1.157 99 V HN 0.172 nan 8.190 nan 0.000 0.454 100 D N 0.939 121.360 120.400 0.034 0.000 2.360 100 D HA 0.486 5.125 4.640 -0.000 0.000 0.210 100 D C 0.514 176.812 176.300 -0.004 0.000 1.047 100 D CA 1.360 55.372 54.000 0.019 0.000 0.854 100 D CB 1.176 41.991 40.800 0.025 0.000 0.936 100 D HN 1.010 nan 8.370 nan 0.000 0.514 101 A N 0.457 123.271 122.820 -0.009 0.000 2.585 101 A HA 0.466 4.786 4.320 -0.000 0.000 0.299 101 A C -1.499 176.060 177.584 -0.041 0.000 1.047 101 A CA -0.674 51.349 52.037 -0.023 0.000 0.723 101 A CB 0.517 19.496 19.000 -0.034 0.000 1.275 101 A HN 0.011 nan 8.150 nan 0.000 0.408 102 I N 1.689 122.235 120.570 -0.040 0.000 2.377 102 I HA 0.509 4.679 4.170 -0.000 0.000 0.293 102 I C -0.505 175.535 176.117 -0.129 0.000 0.987 102 I CA -1.059 60.197 61.300 -0.073 0.000 1.185 102 I CB 1.910 39.889 38.000 -0.034 0.000 1.341 102 I HN 0.348 nan 8.210 nan 0.000 0.455 103 V N 7.472 127.254 119.914 -0.219 0.000 2.384 103 V HA 0.492 4.611 4.120 -0.000 0.000 0.287 103 V C -0.000 175.886 176.094 -0.346 0.000 1.020 103 V CA -0.446 61.637 62.300 -0.362 0.000 0.850 103 V CB 1.431 32.896 31.823 -0.596 0.000 0.987 103 V HN 0.720 nan 8.190 nan 0.000 0.436 104 M N 4.594 124.013 119.600 -0.302 0.000 2.518 104 M HA 0.806 5.286 4.480 -0.000 0.000 0.300 104 M C -0.951 175.142 176.300 -0.344 0.000 1.175 104 M CA -0.872 54.266 55.300 -0.270 0.000 0.890 104 M CB 2.620 35.224 32.600 0.007 0.000 1.710 104 M HN 0.465 nan 8.290 nan 0.000 0.453 105 R N 1.242 121.513 120.500 -0.381 0.000 2.621 105 R HA 0.623 4.963 4.340 -0.000 0.000 0.292 105 R C -1.859 174.476 176.300 0.059 0.000 0.969 105 R CA -0.351 55.582 56.100 -0.279 0.000 0.887 105 R CB 1.553 31.541 30.300 -0.519 0.000 1.180 105 R HN 0.914 nan 8.270 nan 0.000 0.450 106 H N 3.998 123.035 119.070 -0.055 0.000 3.079 106 H HA 0.250 4.806 4.556 -0.000 0.000 0.356 106 H C -2.362 172.945 175.328 -0.034 0.000 1.221 106 H CA -1.743 54.281 56.048 -0.040 0.000 1.185 106 H CB 2.934 32.568 29.762 -0.213 0.000 1.882 106 H HN 0.459 nan 8.280 nan 0.000 0.543 107 P HA 0.000 nan 4.420 nan 0.000 0.236 107 P C -0.292 177.093 177.300 0.141 0.000 1.177 107 P CA 0.575 63.738 63.100 0.106 0.000 0.773 107 P CB 1.086 32.808 31.700 0.036 0.000 0.878 108 Q N 0.498 120.449 119.800 0.252 0.000 2.316 108 Q HA 0.256 4.596 4.340 -0.000 0.000 0.264 108 Q C -0.532 175.440 176.000 -0.048 0.000 0.987 108 Q CA -0.694 55.144 55.803 0.057 0.000 0.852 108 Q CB 1.439 30.180 28.738 0.005 0.000 1.287 108 Q HN 0.015 nan 8.270 nan 0.000 0.448 109 E N 0.428 120.607 120.200 -0.036 0.000 2.452 109 E HA 0.197 4.547 4.350 -0.000 0.000 0.261 109 E C 0.895 177.440 176.600 -0.092 0.000 0.987 109 E CA 1.402 57.772 56.400 -0.050 0.000 0.926 109 E CB 0.376 30.061 29.700 -0.026 0.000 0.934 109 E HN 0.867 nan 8.360 nan 0.000 0.452 110 G N 1.827 110.568 108.800 -0.099 0.000 2.284 110 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.216 110 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.216 110 G C 1.245 176.047 174.900 -0.164 0.000 1.009 110 G CA 0.435 45.469 45.100 -0.111 0.000 0.625 110 G HN 0.709 nan 8.290 nan 0.000 0.501 111 A N 1.140 123.806 122.820 -0.257 0.000 1.870 111 A HA 0.115 4.435 4.320 -0.000 0.000 0.219 111 A C 2.932 180.352 177.584 -0.274 0.000 1.224 111 A CA 4.074 55.862 52.037 -0.415 0.000 0.650 111 A CB -1.309 17.299 19.000 -0.653 0.000 0.836 111 A HN 2.010 nan 8.150 nan 0.000 0.454 112 A N -1.014 121.691 122.820 -0.192 0.000 1.908 112 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 112 A C 2.177 179.679 177.584 -0.137 0.000 1.181 112 A CA 2.440 54.393 52.037 -0.140 0.000 0.627 112 A CB -0.483 18.462 19.000 -0.093 0.000 0.818 112 A HN 0.532 nan 8.150 nan 0.000 0.445 113 R N 0.038 120.466 120.500 -0.120 0.000 2.091 113 R HA -0.088 4.252 4.340 -0.000 0.000 0.238 113 R C 2.018 178.259 176.300 -0.099 0.000 1.136 113 R CA 1.900 57.934 56.100 -0.111 0.000 0.959 113 R CB -0.929 29.322 30.300 -0.081 0.000 0.856 113 R HN 0.559 nan 8.270 nan 0.000 0.437 114 L N -0.325 120.855 121.223 -0.072 0.000 2.017 114 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 114 L C 2.153 179.100 176.870 0.128 0.000 1.073 114 L CA 1.856 56.717 54.840 0.035 0.000 0.745 114 L CB -0.690 41.373 42.059 0.007 0.000 0.894 114 L HN 0.311 nan 8.230 nan 0.000 0.432 115 A N 0.209 123.031 122.820 0.004 0.000 1.870 115 A HA -0.383 3.937 4.320 -0.000 0.000 0.219 115 A C 2.397 179.987 177.584 0.009 0.000 1.224 115 A CA 3.286 55.334 52.037 0.019 0.000 0.650 115 A CB -1.776 17.177 19.000 -0.078 0.000 0.836 115 A HN 0.679 nan 8.150 nan 0.000 0.454 116 T N -1.520 112.910 114.554 -0.207 0.000 2.918 116 T HA -0.174 4.176 4.350 -0.000 0.000 0.271 116 T C 1.237 175.781 174.700 -0.261 0.000 1.104 116 T CA 1.840 63.658 62.100 -0.471 0.000 1.114 116 T CB -0.613 67.664 68.868 -0.985 0.000 0.855 116 T HN 0.688 nan 8.240 nan 0.000 0.518 117 E N -0.556 119.522 120.200 -0.203 0.000 2.478 117 E HA 0.135 4.485 4.350 -0.000 0.000 0.194 117 E C 0.387 176.540 176.600 -0.745 0.000 1.045 117 E CA 0.388 56.520 56.400 -0.448 0.000 0.868 117 E CB 0.061 29.435 29.700 -0.543 0.000 0.885 117 E HN 0.702 nan 8.360 nan 0.000 0.505 118 F N -0.743 119.164 119.950 -0.073 0.000 2.798 118 F HA 0.092 4.618 4.527 -0.000 0.000 0.328 118 F C 1.649 177.428 175.800 -0.035 0.000 1.098 118 F CA -0.165 57.806 58.000 -0.049 0.000 1.172 118 F CB 0.798 39.765 39.000 -0.054 0.000 1.072 118 F HN -0.101 nan 8.300 nan 0.000 0.555 119 S N -1.034 114.733 115.700 0.112 0.000 2.577 119 S HA 0.463 4.932 4.470 -0.000 0.000 0.219 119 S C 1.791 176.431 174.600 0.067 0.000 0.962 119 S CA 0.241 58.491 58.200 0.083 0.000 0.921 119 S CB -0.321 62.926 63.200 0.080 0.000 0.789 119 S HN 0.522 nan 8.310 nan 0.000 0.497 120 G N 4.056 112.884 108.800 0.047 0.000 2.952 120 G HA2 -0.514 3.446 3.960 -0.000 0.000 0.346 120 G HA3 -0.514 3.446 3.960 -0.000 0.000 0.346 120 G C 0.666 175.587 174.900 0.036 0.000 1.191 120 G CA 0.969 46.085 45.100 0.027 0.000 0.961 120 G HN 0.868 nan 8.290 nan 0.000 0.588 121 N N -0.469 118.241 118.700 0.017 0.000 2.205 121 N HA 0.407 5.146 4.740 -0.000 0.000 0.201 121 N C 0.115 175.606 175.510 -0.033 0.000 1.128 121 N CA 0.372 53.410 53.050 -0.020 0.000 0.867 121 N CB 0.909 39.383 38.487 -0.022 0.000 0.996 121 N HN 0.532 nan 8.380 nan 0.000 0.503 122 V N 2.296 122.220 119.914 0.018 0.000 2.408 122 V HA 0.293 4.413 4.120 -0.000 0.000 0.267 122 V C -2.108 174.023 176.094 0.061 0.000 1.047 122 V CA -1.734 60.575 62.300 0.016 0.000 0.937 122 V CB 0.875 32.715 31.823 0.029 0.000 0.999 122 V HN 0.089 nan 8.190 nan 0.000 0.472 123 P HA 0.090 nan 4.420 nan 0.000 0.267 123 P C -0.602 176.777 177.300 0.133 0.000 1.205 123 P CA 0.167 63.272 63.100 0.009 0.000 0.765 123 P CB 0.565 32.204 31.700 -0.101 0.000 0.828 124 V N 5.811 125.917 119.914 0.320 0.000 2.347 124 V HA 0.238 4.358 4.120 -0.000 0.000 0.280 124 V C 0.011 176.151 176.094 0.077 0.000 1.021 124 V CA -0.422 61.946 62.300 0.112 0.000 0.847 124 V CB 0.939 32.758 31.823 -0.007 0.000 0.990 124 V HN 0.308 nan 8.190 nan 0.000 0.444 125 L N 4.715 125.944 121.223 0.009 0.000 2.282 125 L HA 0.500 4.840 4.340 -0.000 0.000 0.288 125 L C 0.221 177.092 176.870 0.001 0.000 1.033 125 L CA -0.133 54.727 54.840 0.032 0.000 0.807 125 L CB 1.162 43.242 42.059 0.035 0.000 1.209 125 L HN 0.512 nan 8.230 nan 0.000 0.423 126 N N 2.081 120.811 118.700 0.049 0.000 2.444 126 N HA 0.438 5.178 4.740 -0.000 0.000 0.271 126 N C 0.071 175.636 175.510 0.091 0.000 1.069 126 N CA -0.063 52.999 53.050 0.020 0.000 0.965 126 N CB 1.712 40.211 38.487 0.021 0.000 1.092 126 N HN 0.695 nan 8.380 nan 0.000 0.476 127 A N 2.280 125.097 122.820 -0.005 0.000 2.574 127 A HA 0.574 4.894 4.320 -0.000 0.000 0.283 127 A C 0.489 177.883 177.584 -0.318 0.000 1.270 127 A CA 0.133 52.205 52.037 0.058 0.000 0.945 127 A CB -0.791 18.267 19.000 0.096 0.000 1.127 127 A HN 0.939 nan 8.150 nan 0.000 0.522 128 G N 1.121 109.760 108.800 -0.269 0.000 3.162 128 G HA2 0.301 4.261 3.960 -0.000 0.000 0.599 128 G HA3 0.301 4.261 3.960 -0.000 0.000 0.599 128 G C -1.510 173.321 174.900 -0.116 0.000 1.335 128 G CA -0.314 44.597 45.100 -0.316 0.000 1.091 128 G HN 0.543 nan 8.290 nan 0.000 0.570 129 D N 2.034 122.405 120.400 -0.049 0.000 2.462 129 D HA 0.609 5.249 4.640 -0.000 0.000 0.245 129 D C 1.238 177.543 176.300 0.008 0.000 1.122 129 D CA 0.475 54.464 54.000 -0.018 0.000 0.864 129 D CB 0.886 41.658 40.800 -0.048 0.000 1.098 129 D HN 1.744 nan 8.370 nan 0.000 0.541 130 G N 3.125 111.944 108.800 0.032 0.000 2.652 130 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.318 130 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.318 130 G C 0.733 175.659 174.900 0.043 0.000 1.295 130 G CA 1.093 46.216 45.100 0.038 0.000 0.999 130 G HN 1.266 nan 8.290 nan 0.000 0.548 131 S N 0.502 116.232 115.700 0.050 0.000 2.622 131 S HA 0.221 4.691 4.470 -0.000 0.000 0.236 131 S C 1.147 175.798 174.600 0.084 0.000 0.956 131 S CA 0.857 59.103 58.200 0.077 0.000 0.971 131 S CB -0.080 63.178 63.200 0.095 0.000 0.782 131 S HN 0.847 nan 8.310 nan 0.000 0.468 132 N N 0.668 119.404 118.700 0.060 0.000 2.349 132 N HA 0.056 4.796 4.740 -0.000 0.000 0.202 132 N C 0.036 175.597 175.510 0.086 0.000 1.041 132 N CA 0.280 53.366 53.050 0.059 0.000 0.970 132 N CB 0.312 38.812 38.487 0.022 0.000 1.173 132 N HN 0.339 nan 8.380 nan 0.000 0.493 133 Q N -0.886 118.960 119.800 0.077 0.000 2.496 133 Q HA 0.219 4.559 4.340 -0.000 0.000 0.286 133 Q C -1.205 174.892 176.000 0.160 0.000 1.103 133 Q CA -0.458 55.413 55.803 0.113 0.000 0.813 133 Q CB 1.889 30.681 28.738 0.090 0.000 1.444 133 Q HN 0.476 nan 8.270 nan 0.000 0.443 134 H N 0.756 119.872 119.070 0.077 0.000 3.229 134 H HA 0.158 4.714 4.556 -0.000 0.000 0.211 134 H C -2.042 173.342 175.328 0.094 0.000 1.364 134 H CA -1.724 54.378 56.048 0.091 0.000 1.270 134 H CB 0.471 30.291 29.762 0.096 0.000 2.309 134 H HN 0.284 nan 8.280 nan 0.000 0.520 135 P HA -0.270 nan 4.420 nan 0.000 0.219 135 P C 1.436 178.827 177.300 0.151 0.000 1.158 135 P CA 2.537 65.737 63.100 0.168 0.000 0.895 135 P CB 0.004 31.794 31.700 0.151 0.000 0.792 136 T N -0.842 113.843 114.554 0.219 0.000 2.544 136 T HA -0.224 4.126 4.350 -0.000 0.000 0.264 136 T C 1.299 175.985 174.700 -0.023 0.000 1.096 136 T CA 1.202 63.378 62.100 0.127 0.000 1.181 136 T CB -1.068 67.929 68.868 0.215 0.000 0.864 136 T HN 0.260 nan 8.240 nan 0.000 0.415 137 Q N 1.118 120.794 119.800 -0.206 0.000 2.569 137 Q HA 0.459 4.798 4.340 -0.000 0.000 0.226 137 Q C -0.260 175.658 176.000 -0.137 0.000 1.136 137 Q CA -0.072 55.609 55.803 -0.203 0.000 0.947 137 Q CB 1.027 29.597 28.738 -0.280 0.000 1.218 137 Q HN 0.473 nan 8.270 nan 0.000 0.547 138 T N -0.129 114.426 114.554 0.001 0.000 3.551 138 T HA 0.015 4.364 4.350 -0.000 0.000 0.294 138 T C 0.993 175.750 174.700 0.095 0.000 0.865 138 T CA -0.253 61.879 62.100 0.053 0.000 0.938 138 T CB -0.301 68.593 68.868 0.044 0.000 1.139 138 T HN 0.377 nan 8.240 nan 0.000 0.689 139 L N 2.049 123.326 121.223 0.089 0.000 2.240 139 L HA 0.093 4.433 4.340 -0.000 0.000 0.211 139 L C 2.115 179.074 176.870 0.148 0.000 1.106 139 L CA 1.120 56.029 54.840 0.114 0.000 0.793 139 L CB -0.066 42.043 42.059 0.084 0.000 0.927 139 L HN 0.352 nan 8.230 nan 0.000 0.446 140 L N -4.028 117.272 121.223 0.127 0.000 2.354 140 L HA 0.118 4.458 4.340 -0.000 0.000 0.212 140 L C 1.732 178.756 176.870 0.257 0.000 1.091 140 L CA 1.192 56.154 54.840 0.203 0.000 0.828 140 L CB -0.866 41.266 42.059 0.121 0.000 0.973 140 L HN -0.064 nan 8.230 nan 0.000 0.461 141 D N 0.941 121.462 120.400 0.201 0.000 2.078 141 D HA -0.136 4.504 4.640 -0.000 0.000 0.193 141 D C 2.360 178.778 176.300 0.197 0.000 0.990 141 D CA 1.777 55.917 54.000 0.233 0.000 0.827 141 D CB -0.327 40.619 40.800 0.244 0.000 0.975 141 D HN 0.347 nan 8.370 nan 0.000 0.451 142 L N 0.040 121.362 121.223 0.166 0.000 2.043 142 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 142 L C 2.469 179.435 176.870 0.160 0.000 1.075 142 L CA 1.119 56.036 54.840 0.129 0.000 0.752 142 L CB -0.430 41.717 42.059 0.146 0.000 0.891 142 L HN 0.040 nan 8.230 nan 0.000 0.432 143 F N 0.409 120.404 119.950 0.075 0.000 2.126 143 F HA -0.283 4.244 4.527 -0.000 0.000 0.299 143 F C 2.477 178.331 175.800 0.091 0.000 1.096 143 F CA 1.997 60.046 58.000 0.081 0.000 1.255 143 F CB -0.105 38.963 39.000 0.112 0.000 0.997 143 F HN -0.027 nan 8.300 nan 0.000 0.479 144 T N 1.439 116.033 114.554 0.066 0.000 2.746 144 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 144 T C 1.912 176.586 174.700 -0.045 0.000 1.039 144 T CA 1.434 63.547 62.100 0.022 0.000 1.142 144 T CB -0.249 68.754 68.868 0.224 0.000 0.866 144 T HN 0.112 nan 8.240 nan 0.000 0.444 145 I N 1.582 122.148 120.570 -0.006 0.000 2.286 145 I HA -0.139 4.031 4.170 -0.000 0.000 0.248 145 I C 2.504 178.541 176.117 -0.133 0.000 1.115 145 I CA 1.331 62.596 61.300 -0.058 0.000 1.392 145 I CB -1.206 36.770 38.000 -0.039 0.000 1.065 145 I HN 0.410 nan 8.210 nan 0.000 0.418 146 Q N 0.650 120.361 119.800 -0.148 0.000 2.212 146 Q HA -0.180 4.160 4.340 -0.000 0.000 0.199 146 Q C 2.123 177.999 176.000 -0.207 0.000 0.950 146 Q CA 1.088 56.791 55.803 -0.168 0.000 0.863 146 Q CB 0.019 28.683 28.738 -0.123 0.000 0.944 146 Q HN 0.539 nan 8.270 nan 0.000 0.465 147 E N 0.054 120.064 120.200 -0.316 0.000 2.077 147 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 147 E C 1.782 178.240 176.600 -0.236 0.000 0.989 147 E CA 1.933 58.130 56.400 -0.338 0.000 0.800 147 E CB 0.043 29.436 29.700 -0.512 0.000 0.746 147 E HN 0.572 nan 8.360 nan 0.000 0.452 148 T N -2.099 112.301 114.554 -0.255 0.000 3.035 148 T HA 0.021 4.370 4.350 -0.000 0.000 0.259 148 T C 1.617 176.175 174.700 -0.238 0.000 1.078 148 T CA 0.230 62.146 62.100 -0.308 0.000 1.132 148 T CB 0.244 68.812 68.868 -0.500 0.000 0.900 148 T HN 0.012 nan 8.240 nan 0.000 0.480 149 Q N 0.483 120.167 119.800 -0.193 0.000 2.352 149 Q HA 0.327 4.667 4.340 -0.000 0.000 0.212 149 Q C 1.956 177.878 176.000 -0.130 0.000 0.888 149 Q CA 0.762 56.474 55.803 -0.153 0.000 0.934 149 Q CB 0.302 28.954 28.738 -0.143 0.000 1.093 149 Q HN 0.736 nan 8.270 nan 0.000 0.523 150 G N 2.465 111.185 108.800 -0.133 0.000 2.212 150 G HA2 -0.335 3.624 3.960 -0.000 0.000 0.266 150 G HA3 -0.335 3.624 3.960 -0.000 0.000 0.266 150 G C 0.316 175.156 174.900 -0.100 0.000 0.978 150 G CA 0.856 45.893 45.100 -0.105 0.000 0.632 150 G HN 0.441 nan 8.290 nan 0.000 0.537 151 R N -1.690 118.735 120.500 -0.125 0.000 2.752 151 R HA 0.734 5.073 4.340 -0.000 0.000 0.271 151 R C -0.303 175.869 176.300 -0.213 0.000 1.026 151 R CA -1.014 55.001 56.100 -0.141 0.000 0.901 151 R CB 0.339 30.574 30.300 -0.109 0.000 1.243 151 R HN 0.227 nan 8.270 nan 0.000 0.463 152 L N 0.120 121.151 121.223 -0.319 0.000 3.122 152 L HA 0.396 4.735 4.340 -0.000 0.000 0.274 152 L C -0.762 175.854 176.870 -0.422 0.000 1.222 152 L CA -0.169 54.349 54.840 -0.537 0.000 1.028 152 L CB 0.470 41.845 42.059 -1.139 0.000 1.386 152 L HN 0.548 nan 8.230 nan 0.000 0.578 153 D N -0.311 119.969 120.400 -0.200 0.000 2.423 153 D HA 0.244 4.884 4.640 -0.000 0.000 0.235 153 D C -0.053 176.193 176.300 -0.089 0.000 1.011 153 D CA -0.635 53.324 54.000 -0.069 0.000 0.963 153 D CB 1.170 41.975 40.800 0.009 0.000 1.349 153 D HN -0.012 nan 8.370 nan 0.000 0.508 154 N N -0.116 118.538 118.700 -0.077 0.000 2.707 154 N HA -0.211 4.529 4.740 -0.000 0.000 0.253 154 N C -0.605 174.820 175.510 -0.141 0.000 0.998 154 N CA 0.061 53.049 53.050 -0.104 0.000 0.751 154 N CB -0.992 37.462 38.487 -0.056 0.000 0.920 154 N HN 0.271 nan 8.380 nan 0.000 0.539 155 L N 0.110 121.205 121.223 -0.212 0.000 2.334 155 L HA 0.408 4.748 4.340 -0.000 0.000 0.270 155 L C 0.565 177.194 176.870 -0.401 0.000 1.018 155 L CA -0.814 53.892 54.840 -0.223 0.000 0.811 155 L CB 1.179 43.102 42.059 -0.227 0.000 1.271 155 L HN 0.226 nan 8.230 nan 0.000 0.443 156 H N 1.733 120.619 119.070 -0.305 0.000 2.673 156 H HA 0.339 4.895 4.556 -0.000 0.000 0.293 156 H C -1.085 173.958 175.328 -0.475 0.000 1.065 156 H CA -0.342 55.451 56.048 -0.425 0.000 1.236 156 H CB 1.670 31.299 29.762 -0.221 0.000 1.389 156 H HN 0.149 nan 8.280 nan 0.000 0.481 157 V N 3.044 122.575 119.914 -0.639 0.000 2.384 157 V HA 0.450 4.569 4.120 -0.000 0.000 0.287 157 V C 0.314 176.196 176.094 -0.353 0.000 1.020 157 V CA -0.752 61.274 62.300 -0.457 0.000 0.850 157 V CB 1.269 32.769 31.823 -0.539 0.000 0.987 157 V HN 0.805 nan 8.190 nan 0.000 0.436 158 A N 6.545 129.338 122.820 -0.045 0.000 2.312 158 A HA 0.958 5.277 4.320 -0.000 0.000 0.326 158 A C -0.496 177.217 177.584 0.216 0.000 1.172 158 A CA -0.618 51.515 52.037 0.159 0.000 0.821 158 A CB 1.075 20.233 19.000 0.264 0.000 1.166 158 A HN 0.809 nan 8.150 nan 0.000 0.493 159 M N 2.546 122.327 119.600 0.302 0.000 2.263 159 M HA 0.450 4.929 4.480 -0.000 0.000 0.295 159 M C -1.217 175.247 176.300 0.273 0.000 1.028 159 M CA -0.469 55.029 55.300 0.329 0.000 0.921 159 M CB 2.140 34.984 32.600 0.407 0.000 1.601 159 M HN 0.414 nan 8.290 nan 0.000 0.440 160 V N 1.304 121.333 119.914 0.190 0.000 2.960 160 V HA 1.027 5.147 4.120 -0.000 0.000 0.315 160 V C 0.498 176.612 176.094 0.034 0.000 1.087 160 V CA -0.135 62.234 62.300 0.115 0.000 0.982 160 V CB 1.422 33.327 31.823 0.137 0.000 1.039 160 V HN 1.113 nan 8.190 nan 0.000 0.437 161 G N 1.441 110.206 108.800 -0.058 0.000 2.482 161 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.214 161 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.214 161 G C -0.348 174.498 174.900 -0.090 0.000 1.271 161 G CA 0.029 45.085 45.100 -0.073 0.000 0.944 161 G HN 0.910 nan 8.290 nan 0.000 0.568 162 D N 1.456 121.846 120.400 -0.015 0.000 2.429 162 D HA 0.203 4.842 4.640 -0.000 0.000 0.253 162 D C 1.737 178.029 176.300 -0.012 0.000 1.294 162 D CA 0.100 54.112 54.000 0.021 0.000 1.063 162 D CB -0.249 40.616 40.800 0.108 0.000 1.096 162 D HN 0.380 nan 8.370 nan 0.000 0.516 163 L N 2.884 124.068 121.223 -0.063 0.000 2.375 163 L HA -0.002 4.338 4.340 -0.000 0.000 0.215 163 L C 2.536 179.403 176.870 -0.004 0.000 1.108 163 L CA 0.233 55.030 54.840 -0.071 0.000 0.830 163 L CB -0.091 41.882 42.059 -0.143 0.000 0.959 163 L HN 0.240 nan 8.230 nan 0.000 0.457 164 K N 0.135 120.467 120.400 -0.113 0.000 2.062 164 K HA -0.148 4.172 4.320 -0.000 0.000 0.205 164 K C 1.802 178.306 176.600 -0.160 0.000 1.051 164 K CA 1.551 57.700 56.287 -0.229 0.000 0.941 164 K CB 0.054 32.239 32.500 -0.526 0.000 0.719 164 K HN 0.166 nan 8.250 nan 0.000 0.440 165 Y N -0.173 120.169 120.300 0.071 0.000 2.507 165 Y HA 0.260 4.809 4.550 -0.000 0.000 0.263 165 Y C 1.110 176.938 175.900 -0.120 0.000 1.093 165 Y CA -0.035 58.083 58.100 0.031 0.000 1.285 165 Y CB -0.058 38.420 38.460 0.030 0.000 1.115 165 Y HN -0.009 nan 8.280 nan 0.000 0.533 166 G N 1.952 110.708 108.800 -0.073 0.000 2.307 166 G HA2 0.064 4.023 3.960 -0.000 0.000 0.271 166 G HA3 0.064 4.023 3.960 -0.000 0.000 0.271 166 G C 1.036 175.643 174.900 -0.489 0.000 1.191 166 G CA -0.381 44.621 45.100 -0.162 0.000 1.024 166 G HN 0.552 nan 8.290 nan 0.000 0.441 167 R N 1.035 121.399 120.500 -0.226 0.000 2.276 167 R HA -0.049 4.291 4.340 -0.000 0.000 0.203 167 R C 1.936 178.196 176.300 -0.067 0.000 1.017 167 R CA 1.409 57.409 56.100 -0.166 0.000 1.010 167 R CB -0.278 30.049 30.300 0.045 0.000 0.900 167 R HN 0.503 nan 8.270 nan 0.000 0.469 168 T N -0.907 113.622 114.554 -0.041 0.000 2.978 168 T HA -0.020 4.330 4.350 -0.000 0.000 0.262 168 T C 2.024 176.692 174.700 -0.052 0.000 1.063 168 T CA 0.783 62.895 62.100 0.021 0.000 1.140 168 T CB -0.174 68.761 68.868 0.113 0.000 0.886 168 T HN 0.162 nan 8.240 nan 0.000 0.470 169 V N -0.171 119.684 119.914 -0.100 0.000 2.323 169 V HA -0.046 4.074 4.120 -0.000 0.000 0.244 169 V C 2.422 178.495 176.094 -0.036 0.000 1.041 169 V CA 1.732 63.957 62.300 -0.125 0.000 1.025 169 V CB -1.690 30.101 31.823 -0.054 0.000 0.656 169 V HN 0.609 nan 8.190 nan 0.000 0.451 170 H N 1.079 120.093 119.070 -0.093 0.000 2.289 170 H HA -0.165 4.390 4.556 -0.000 0.000 0.294 170 H C 2.716 178.002 175.328 -0.071 0.000 1.095 170 H CA 1.711 57.689 56.048 -0.116 0.000 1.256 170 H CB -0.213 29.532 29.762 -0.028 0.000 1.359 170 H HN 0.466 nan 8.280 nan 0.000 0.487 171 S N 0.603 116.363 115.700 0.101 0.000 2.348 171 S HA -0.140 4.330 4.470 -0.000 0.000 0.221 171 S C 2.159 176.779 174.600 0.034 0.000 1.033 171 S CA 1.012 59.253 58.200 0.068 0.000 1.010 171 S CB -0.342 62.901 63.200 0.072 0.000 0.891 171 S HN 0.152 nan 8.310 nan 0.000 0.442 172 L N 1.795 123.007 121.223 -0.020 0.000 2.012 172 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 172 L C 2.330 179.227 176.870 0.045 0.000 1.073 172 L CA 2.002 56.818 54.840 -0.041 0.000 0.748 172 L CB -1.443 40.465 42.059 -0.251 0.000 0.891 172 L HN 0.260 nan 8.230 nan 0.000 0.431 173 T N -0.793 113.773 114.554 0.020 0.000 2.746 173 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 173 T C 1.821 176.494 174.700 -0.046 0.000 1.039 173 T CA 1.556 63.647 62.100 -0.015 0.000 1.142 173 T CB -0.216 68.535 68.868 -0.195 0.000 0.866 173 T HN 0.445 nan 8.240 nan 0.000 0.444 174 Q N 0.501 120.281 119.800 -0.033 0.000 2.119 174 Q HA 0.001 4.341 4.340 -0.000 0.000 0.201 174 Q C 2.771 178.801 176.000 0.049 0.000 0.972 174 Q CA 1.369 57.163 55.803 -0.014 0.000 0.847 174 Q CB -0.374 28.369 28.738 0.008 0.000 0.903 174 Q HN 0.582 nan 8.270 nan 0.000 0.433 175 A N 1.190 124.063 122.820 0.089 0.000 1.855 175 A HA -0.133 4.186 4.320 -0.000 0.000 0.215 175 A C 2.151 179.893 177.584 0.263 0.000 1.191 175 A CA 1.056 53.183 52.037 0.149 0.000 0.613 175 A CB -0.733 18.360 19.000 0.155 0.000 0.829 175 A HN 0.286 nan 8.150 nan 0.000 0.442 176 L N -0.642 120.758 121.223 0.294 0.000 2.275 176 L HA -0.089 4.251 4.340 -0.000 0.000 0.215 176 L C 2.489 179.601 176.870 0.403 0.000 1.119 176 L CA 0.673 55.758 54.840 0.408 0.000 0.790 176 L CB -0.381 41.898 42.059 0.365 0.000 0.919 176 L HN 0.403 nan 8.230 nan 0.000 0.443 177 A N -0.514 122.463 122.820 0.263 0.000 2.265 177 A HA -0.036 4.284 4.320 -0.000 0.000 0.213 177 A C 1.904 179.541 177.584 0.088 0.000 1.255 177 A CA 0.690 52.825 52.037 0.163 0.000 0.862 177 A CB -0.342 18.674 19.000 0.026 0.000 0.852 177 A HN 0.321 nan 8.150 nan 0.000 0.484 178 K N -1.657 118.784 120.400 0.069 0.000 2.380 178 K HA 0.290 4.610 4.320 -0.000 0.000 0.198 178 K C -0.717 175.714 176.600 -0.281 0.000 1.070 178 K CA -0.027 56.171 56.287 -0.148 0.000 1.040 178 K CB 0.446 32.769 32.500 -0.296 0.000 0.903 178 K HN 0.457 nan 8.250 nan 0.000 0.549 179 F N 1.067 121.046 119.950 0.048 0.000 2.518 179 F HA 0.277 4.804 4.527 -0.000 0.000 0.338 179 F C 0.451 176.270 175.800 0.031 0.000 1.065 179 F CA -0.923 57.097 58.000 0.033 0.000 1.012 179 F CB 0.824 39.840 39.000 0.027 0.000 1.297 179 F HN -0.165 nan 8.300 nan 0.000 0.489 180 D N -1.016 119.512 120.400 0.213 0.000 2.374 180 D HA 0.476 5.116 4.640 -0.000 0.000 0.239 180 D C 0.856 177.192 176.300 0.060 0.000 0.991 180 D CA 0.052 54.118 54.000 0.111 0.000 0.960 180 D CB 1.523 42.367 40.800 0.073 0.000 1.284 180 D HN 0.681 nan 8.370 nan 0.000 0.512 181 G N 0.595 109.409 108.800 0.024 0.000 2.320 181 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.242 181 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.242 181 G C 0.398 175.233 174.900 -0.108 0.000 1.033 181 G CA -0.138 44.941 45.100 -0.036 0.000 0.620 181 G HN 0.514 nan 8.290 nan 0.000 0.517 182 N N 1.292 119.931 118.700 -0.102 0.000 2.345 182 N HA 0.251 4.990 4.740 -0.000 0.000 0.243 182 N C 0.469 175.795 175.510 -0.307 0.000 1.246 182 N CA 0.715 53.606 53.050 -0.266 0.000 0.863 182 N CB 0.197 38.535 38.487 -0.248 0.000 1.096 182 N HN 0.565 nan 8.380 nan 0.000 0.446 183 R N 1.297 121.439 120.500 -0.597 0.000 2.561 183 R HA 0.414 4.754 4.340 -0.000 0.000 0.297 183 R C -0.865 174.922 176.300 -0.854 0.000 0.969 183 R CA -0.594 55.196 56.100 -0.518 0.000 0.879 183 R CB 1.094 31.050 30.300 -0.574 0.000 1.178 183 R HN 0.361 nan 8.270 nan 0.000 0.445 184 F N 2.036 121.740 119.950 -0.411 0.000 2.450 184 F HA 0.453 4.980 4.527 -0.000 0.000 0.332 184 F C -0.127 175.342 175.800 -0.551 0.000 1.093 184 F CA -0.511 57.147 58.000 -0.570 0.000 1.003 184 F CB 1.211 39.891 39.000 -0.535 0.000 1.151 184 F HN 0.321 nan 8.300 nan 0.000 0.474 185 Y N 2.280 122.406 120.300 -0.290 0.000 2.361 185 Y HA 0.518 5.068 4.550 -0.000 0.000 0.337 185 Y C -1.157 174.663 175.900 -0.133 0.000 0.965 185 Y CA -1.199 56.810 58.100 -0.151 0.000 1.091 185 Y CB 1.488 39.926 38.460 -0.037 0.000 1.182 185 Y HN 0.301 nan 8.280 nan 0.000 0.450 186 F N 4.353 124.571 119.950 0.447 0.000 2.403 186 F HA 0.516 5.043 4.527 -0.000 0.000 0.355 186 F C -0.368 175.568 175.800 0.225 0.000 1.119 186 F CA -1.576 56.579 58.000 0.258 0.000 1.007 186 F CB 1.006 40.102 39.000 0.160 0.000 1.194 186 F HN 0.290 nan 8.300 nan 0.000 0.443 187 I N 3.655 124.435 120.570 0.351 0.000 2.437 187 I HA 0.731 4.901 4.170 -0.000 0.000 0.279 187 I C -0.432 175.663 176.117 -0.036 0.000 1.028 187 I CA -0.384 61.064 61.300 0.247 0.000 1.142 187 I CB 1.074 39.259 38.000 0.309 0.000 1.266 187 I HN 0.688 nan 8.210 nan 0.000 0.461 188 A N 7.832 130.522 122.820 -0.216 0.000 2.577 188 A HA 0.783 5.103 4.320 -0.000 0.000 0.297 188 A C -2.903 174.399 177.584 -0.471 0.000 1.060 188 A CA -1.133 50.548 52.037 -0.593 0.000 0.697 188 A CB 1.497 20.331 19.000 -0.278 0.000 1.281 188 A HN 0.359 nan 8.150 nan 0.000 0.402 189 P HA 0.132 nan 4.420 nan 0.000 0.271 189 P C -0.300 176.975 177.300 -0.042 0.000 1.233 189 P CA 0.277 63.327 63.100 -0.082 0.000 0.789 189 P CB 0.569 32.292 31.700 0.039 0.000 0.951 190 D N 0.761 121.179 120.400 0.030 0.000 2.221 190 D HA -0.152 4.488 4.640 -0.000 0.000 0.204 190 D C 2.041 178.335 176.300 -0.009 0.000 0.982 190 D CA 2.002 56.011 54.000 0.015 0.000 0.857 190 D CB -0.550 40.273 40.800 0.038 0.000 0.934 190 D HN 0.423 nan 8.370 nan 0.000 0.475 191 A N -0.002 122.821 122.820 0.004 0.000 1.930 191 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 191 A C 1.696 179.262 177.584 -0.030 0.000 1.175 191 A CA 0.895 52.937 52.037 0.009 0.000 0.627 191 A CB -0.263 18.767 19.000 0.050 0.000 0.815 191 A HN 0.271 nan 8.150 nan 0.000 0.443 192 L N -0.477 120.707 121.223 -0.066 0.000 3.066 192 L HA 0.374 4.714 4.340 -0.000 0.000 0.265 192 L C 0.878 177.652 176.870 -0.160 0.000 1.232 192 L CA -0.405 54.367 54.840 -0.113 0.000 1.031 192 L CB -0.013 42.009 42.059 -0.062 0.000 1.379 192 L HN 0.307 nan 8.230 nan 0.000 0.563 193 A N 0.676 123.407 122.820 -0.149 0.000 2.577 193 A HA 0.096 4.415 4.320 -0.000 0.000 0.233 193 A C 0.262 177.694 177.584 -0.253 0.000 1.076 193 A CA -0.111 51.826 52.037 -0.167 0.000 0.767 193 A CB 0.068 18.993 19.000 -0.125 0.000 1.017 193 A HN 0.329 nan 8.150 nan 0.000 0.511 194 M N 3.909 123.291 119.600 -0.363 0.000 2.227 194 M HA 0.261 4.741 4.480 -0.000 0.000 0.349 194 M C -1.830 174.152 176.300 -0.531 0.000 1.443 194 M CA -1.713 53.254 55.300 -0.555 0.000 1.110 194 M CB 0.181 32.130 32.600 -1.085 0.000 1.773 194 M HN 0.504 nan 8.290 nan 0.000 0.463 195 P HA -0.100 nan 4.420 nan 0.000 0.270 195 P C -0.585 176.425 177.300 -0.483 0.000 1.216 195 P CA 0.204 63.055 63.100 -0.415 0.000 0.788 195 P CB 0.509 32.000 31.700 -0.349 0.000 0.883 196 Q N 0.778 120.410 119.800 -0.281 0.000 2.311 196 Q HA -0.130 4.210 4.340 -0.000 0.000 0.203 196 Q C 1.902 177.762 176.000 -0.234 0.000 0.954 196 Q CA 1.266 56.921 55.803 -0.247 0.000 0.885 196 Q CB -0.900 27.771 28.738 -0.112 0.000 0.963 196 Q HN 0.612 nan 8.270 nan 0.000 0.471 197 Y N -2.510 117.652 120.300 -0.231 0.000 2.571 197 Y HA 0.039 4.589 4.550 -0.000 0.000 0.294 197 Y C 1.170 176.926 175.900 -0.240 0.000 1.141 197 Y CA 0.283 58.264 58.100 -0.199 0.000 1.308 197 Y CB -0.030 38.324 38.460 -0.178 0.000 1.002 197 Y HN 0.044 nan 8.280 nan 0.000 0.551 198 I N 0.512 120.492 120.570 -0.983 0.000 2.628 198 I HA -0.085 4.085 4.170 -0.000 0.000 0.255 198 I C 2.132 177.896 176.117 -0.588 0.000 1.119 198 I CA 0.675 61.451 61.300 -0.874 0.000 1.448 198 I CB -0.747 36.633 38.000 -1.033 0.000 1.133 198 I HN 0.358 nan 8.210 nan 0.000 0.438 199 L N 0.184 121.038 121.223 -0.615 0.000 2.093 199 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 199 L C 2.126 178.876 176.870 -0.200 0.000 1.085 199 L CA 1.075 55.559 54.840 -0.593 0.000 0.755 199 L CB -0.777 40.841 42.059 -0.736 0.000 0.904 199 L HN 0.153 nan 8.230 nan 0.000 0.435 200 D N 0.298 120.612 120.400 -0.142 0.000 2.078 200 D HA -0.229 4.411 4.640 -0.000 0.000 0.193 200 D C 2.180 178.467 176.300 -0.022 0.000 0.990 200 D CA 1.340 55.322 54.000 -0.030 0.000 0.827 200 D CB -0.279 40.507 40.800 -0.023 0.000 0.975 200 D HN 0.185 nan 8.370 nan 0.000 0.451 201 M N 0.510 120.070 119.600 -0.068 0.000 2.195 201 M HA -0.174 4.306 4.480 -0.000 0.000 0.260 201 M C 1.823 178.101 176.300 -0.037 0.000 1.066 201 M CA 1.212 56.481 55.300 -0.052 0.000 1.089 201 M CB -0.375 32.175 32.600 -0.084 0.000 1.377 201 M HN 0.031 nan 8.290 nan 0.000 0.411 202 L N -0.096 121.096 121.223 -0.051 0.000 2.034 202 L HA -0.195 4.145 4.340 -0.000 0.000 0.203 202 L C 2.184 179.136 176.870 0.137 0.000 1.074 202 L CA 1.219 56.077 54.840 0.030 0.000 0.748 202 L CB -0.937 41.132 42.059 0.017 0.000 0.905 202 L HN 0.221 nan 8.230 nan 0.000 0.439 203 D N 0.005 120.524 120.400 0.198 0.000 2.158 203 D HA -0.254 4.386 4.640 -0.000 0.000 0.197 203 D C 1.921 178.279 176.300 0.097 0.000 0.995 203 D CA 1.145 55.255 54.000 0.184 0.000 0.846 203 D CB -0.282 40.634 40.800 0.192 0.000 0.941 203 D HN 0.330 nan 8.370 nan 0.000 0.456 204 E N 0.917 121.158 120.200 0.068 0.000 2.472 204 E HA -0.132 4.218 4.350 -0.000 0.000 0.200 204 E C 0.618 177.240 176.600 0.036 0.000 1.046 204 E CA 0.619 57.044 56.400 0.041 0.000 0.871 204 E CB 0.165 29.880 29.700 0.025 0.000 0.806 204 E HN 0.274 nan 8.360 nan 0.000 0.533 205 K N -1.040 119.389 120.400 0.048 0.000 2.469 205 K HA 0.169 4.488 4.320 -0.000 0.000 0.204 205 K C 0.599 177.232 176.600 0.055 0.000 1.047 205 K CA 0.373 56.686 56.287 0.043 0.000 1.072 205 K CB 1.091 33.614 32.500 0.038 0.000 0.863 205 K HN 0.119 nan 8.250 nan 0.000 0.530 206 G N 2.237 111.074 108.800 0.061 0.000 2.225 206 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.267 206 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.267 206 G C 0.049 174.993 174.900 0.074 0.000 1.024 206 G CA 0.029 45.163 45.100 0.056 0.000 0.784 206 G HN 0.204 nan 8.290 nan 0.000 0.507 207 I N 0.891 121.532 120.570 0.118 0.000 2.331 207 I HA 0.596 4.766 4.170 -0.000 0.000 0.292 207 I C 0.924 177.171 176.117 0.216 0.000 0.998 207 I CA -1.055 60.346 61.300 0.168 0.000 1.267 207 I CB 0.891 39.014 38.000 0.204 0.000 1.386 207 I HN 0.310 nan 8.210 nan 0.000 0.476 208 A N 8.793 131.704 122.820 0.153 0.000 2.401 208 A HA 0.620 4.940 4.320 -0.000 0.000 0.259 208 A C -0.485 177.236 177.584 0.228 0.000 1.103 208 A CA -0.318 51.769 52.037 0.084 0.000 0.789 208 A CB 0.502 19.505 19.000 0.005 0.000 1.035 208 A HN 0.836 nan 8.150 nan 0.000 0.491 209 W N 0.369 121.719 121.300 0.083 0.000 3.074 209 W HA 0.687 5.347 4.660 -0.000 0.000 0.332 209 W C -0.981 175.581 176.519 0.071 0.000 1.253 209 W CA -0.293 57.071 57.345 0.031 0.000 1.180 209 W CB 0.818 30.294 29.460 0.026 0.000 1.445 209 W HN 1.328 nan 8.180 nan 0.000 0.573 210 S N 0.443 116.368 115.700 0.376 0.000 2.558 210 S HA 0.640 5.110 4.470 -0.000 0.000 0.277 210 S C -1.643 173.213 174.600 0.426 0.000 1.143 210 S CA -0.979 57.349 58.200 0.212 0.000 0.865 210 S CB 1.749 64.989 63.200 0.066 0.000 1.102 210 S HN 0.553 nan 8.310 nan 0.000 0.454 211 L N 3.280 124.688 121.223 0.308 0.000 2.312 211 L HA 0.631 4.970 4.340 -0.000 0.000 0.281 211 L C 0.100 176.954 176.870 -0.027 0.000 1.070 211 L CA -0.441 54.574 54.840 0.292 0.000 0.805 211 L CB 0.894 43.133 42.059 0.300 0.000 1.174 211 L HN 0.717 nan 8.230 nan 0.000 0.434 212 H N 0.311 119.491 119.070 0.184 0.000 2.928 212 H HA 0.271 4.827 4.556 -0.000 0.000 0.371 212 H C -0.147 175.292 175.328 0.184 0.000 1.186 212 H CA -0.493 55.629 56.048 0.123 0.000 1.134 212 H CB 2.315 32.106 29.762 0.049 0.000 1.824 212 H HN 0.601 nan 8.280 nan 0.000 0.554 213 S N 0.088 115.958 115.700 0.284 0.000 2.497 213 S HA 0.054 4.524 4.470 -0.000 0.000 0.218 213 S C 0.614 175.332 174.600 0.197 0.000 1.023 213 S CA -0.228 58.137 58.200 0.274 0.000 0.913 213 S CB 0.361 63.655 63.200 0.156 0.000 0.800 213 S HN 0.528 nan 8.310 nan 0.000 0.505 214 S N 1.209 116.996 115.700 0.145 0.000 2.536 214 S HA 0.588 5.058 4.470 -0.000 0.000 0.287 214 S C 0.684 175.317 174.600 0.055 0.000 1.101 214 S CA -0.923 57.309 58.200 0.053 0.000 0.950 214 S CB 1.102 64.306 63.200 0.006 0.000 1.056 214 S HN 0.011 nan 8.310 nan 0.000 0.481 215 I N 1.971 122.568 120.570 0.046 0.000 2.361 215 I HA -0.175 3.995 4.170 -0.000 0.000 0.251 215 I C 2.711 178.807 176.117 -0.036 0.000 1.133 215 I CA 1.588 62.902 61.300 0.023 0.000 1.413 215 I CB -1.697 36.325 38.000 0.038 0.000 1.073 215 I HN 0.993 nan 8.210 nan 0.000 0.424 216 E N 2.753 122.940 120.200 -0.021 0.000 2.160 216 E HA -0.258 4.092 4.350 -0.000 0.000 0.195 216 E C 1.209 177.772 176.600 -0.061 0.000 0.991 216 E CA 1.496 57.881 56.400 -0.025 0.000 0.810 216 E CB -0.548 29.159 29.700 0.011 0.000 0.742 216 E HN 0.768 nan 8.360 nan 0.000 0.466 217 E N 0.589 120.744 120.200 -0.074 0.000 2.416 217 E HA 0.093 4.443 4.350 -0.000 0.000 0.189 217 E C 1.193 177.615 176.600 -0.296 0.000 1.091 217 E CA 0.179 56.512 56.400 -0.112 0.000 0.889 217 E CB 0.872 30.572 29.700 0.000 0.000 1.015 217 E HN 0.144 nan 8.360 nan 0.000 0.479 218 V N 0.068 119.799 119.914 -0.304 0.000 3.643 218 V HA -0.028 4.092 4.120 -0.000 0.000 0.271 218 V C 1.011 176.974 176.094 -0.219 0.000 1.698 218 V CA 0.111 62.157 62.300 -0.422 0.000 1.113 218 V CB 0.641 32.019 31.823 -0.742 0.000 0.930 218 V HN 0.204 nan 8.190 nan 0.000 0.395 219 M N 1.605 121.108 119.600 -0.161 0.000 2.260 219 M HA -0.042 4.437 4.480 -0.000 0.000 0.261 219 M C 1.780 177.982 176.300 -0.164 0.000 1.066 219 M CA 2.578 57.794 55.300 -0.139 0.000 1.082 219 M CB -0.421 32.093 32.600 -0.143 0.000 1.388 219 M HN 0.361 nan 8.290 nan 0.000 0.419 220 A N -0.982 121.737 122.820 -0.168 0.000 1.970 220 A HA -0.016 4.303 4.320 -0.000 0.000 0.216 220 A C 1.901 179.386 177.584 -0.164 0.000 1.170 220 A CA 1.276 53.214 52.037 -0.166 0.000 0.645 220 A CB -0.363 18.549 19.000 -0.146 0.000 0.816 220 A HN 0.528 nan 8.150 nan 0.000 0.447 221 E N -0.471 119.631 120.200 -0.163 0.000 2.501 221 E HA 0.138 4.488 4.350 -0.000 0.000 0.201 221 E C -0.226 176.276 176.600 -0.164 0.000 1.016 221 E CA -0.068 56.191 56.400 -0.236 0.000 0.920 221 E CB 0.608 30.138 29.700 -0.283 0.000 1.023 221 E HN 0.258 nan 8.360 nan 0.000 0.474 222 V N 1.873 121.761 119.914 -0.043 0.000 2.488 222 V HA 0.045 4.165 4.120 -0.000 0.000 0.277 222 V C 0.653 176.718 176.094 -0.048 0.000 1.046 222 V CA 0.069 62.383 62.300 0.024 0.000 0.986 222 V CB 1.032 32.887 31.823 0.053 0.000 0.989 222 V HN 0.001 nan 8.190 nan 0.000 0.475 223 D N 5.377 125.758 120.400 -0.033 0.000 2.201 223 D HA 0.141 4.781 4.640 -0.000 0.000 0.209 223 D C 0.008 176.273 176.300 -0.058 0.000 0.961 223 D CA 1.202 55.166 54.000 -0.060 0.000 0.861 223 D CB 0.661 41.428 40.800 -0.056 0.000 0.997 223 D HN 0.450 nan 8.370 nan 0.000 0.486 224 I N 1.368 121.914 120.570 -0.039 0.000 2.439 224 I HA 0.130 4.300 4.170 -0.000 0.000 0.285 224 I C -1.113 175.034 176.117 0.051 0.000 1.021 224 I CA -0.709 60.594 61.300 0.005 0.000 1.091 224 I CB 2.381 40.389 38.000 0.014 0.000 1.242 224 I HN -0.209 nan 8.210 nan 0.000 0.439 225 L N 8.444 129.711 121.223 0.073 0.000 2.272 225 L HA 0.394 4.734 4.340 -0.000 0.000 0.284 225 L C -1.464 175.488 176.870 0.137 0.000 1.045 225 L CA -0.411 54.488 54.840 0.098 0.000 0.842 225 L CB 0.124 42.218 42.059 0.058 0.000 1.224 225 L HN 0.488 nan 8.230 nan 0.000 0.430 226 Y N 6.187 126.517 120.300 0.049 0.000 2.454 226 Y HA 0.493 5.043 4.550 -0.000 0.000 0.345 226 Y C -0.319 175.578 175.900 -0.006 0.000 0.970 226 Y CA -0.756 57.366 58.100 0.036 0.000 1.204 226 Y CB 0.657 39.148 38.460 0.051 0.000 1.122 226 Y HN 0.482 nan 8.280 nan 0.000 0.514 227 M N 5.050 124.500 119.600 -0.251 0.000 2.188 227 M HA 0.211 4.691 4.480 -0.000 0.000 0.357 227 M C 0.176 176.096 176.300 -0.633 0.000 1.204 227 M CA -0.082 55.045 55.300 -0.288 0.000 1.095 227 M CB 1.266 33.724 32.600 -0.238 0.000 1.604 227 M HN 0.588 nan 8.290 nan 0.000 0.464 228 T N 2.557 116.908 114.554 -0.339 0.000 2.952 228 T HA 0.577 4.926 4.350 -0.000 0.000 0.286 228 T C 0.107 174.649 174.700 -0.263 0.000 1.024 228 T CA -0.783 61.137 62.100 -0.301 0.000 1.029 228 T CB 1.379 70.231 68.868 -0.026 0.000 1.094 228 T HN 0.819 nan 8.240 nan 0.000 0.515 229 R N 0.714 121.180 120.500 -0.058 0.000 2.580 229 R HA 0.620 4.960 4.340 -0.000 0.000 0.267 229 R C -1.127 175.250 176.300 0.128 0.000 1.125 229 R CA -0.677 55.516 56.100 0.155 0.000 1.188 229 R CB 0.180 30.613 30.300 0.221 0.000 1.155 229 R HN 0.331 nan 8.270 nan 0.000 0.586 230 V N 1.493 121.517 119.914 0.182 0.000 2.334 230 V HA 0.158 4.278 4.120 -0.000 0.000 0.281 230 V C 0.067 176.265 176.094 0.175 0.000 1.016 230 V CA -0.801 61.627 62.300 0.214 0.000 0.832 230 V CB 1.183 33.234 31.823 0.381 0.000 0.999 230 V HN 0.743 nan 8.190 nan 0.000 0.439 231 Q N 4.131 124.009 119.800 0.130 0.000 2.903 231 Q HA -0.039 4.301 4.340 -0.000 0.000 0.243 231 Q C 1.543 177.561 176.000 0.030 0.000 1.366 231 Q CA -0.079 55.759 55.803 0.059 0.000 0.898 231 Q CB 0.008 28.757 28.738 0.017 0.000 1.718 231 Q HN 0.880 nan 8.270 nan 0.000 0.557 232 K N 0.961 121.352 120.400 -0.015 0.000 2.015 232 K HA -0.289 4.031 4.320 -0.000 0.000 0.216 232 K C 1.664 178.176 176.600 -0.147 0.000 1.052 232 K CA 1.747 57.919 56.287 -0.192 0.000 0.937 232 K CB -0.265 31.956 32.500 -0.464 0.000 0.719 232 K HN 0.338 nan 8.250 nan 0.000 0.446 233 E N 1.645 121.777 120.200 -0.113 0.000 2.394 233 E HA -0.264 4.086 4.350 -0.000 0.000 0.202 233 E C 1.919 178.481 176.600 -0.064 0.000 1.029 233 E CA 1.282 57.632 56.400 -0.083 0.000 0.855 233 E CB -0.108 29.555 29.700 -0.061 0.000 0.770 233 E HN 0.529 nan 8.360 nan 0.000 0.527 234 R N -0.321 120.144 120.500 -0.059 0.000 2.161 234 R HA 0.163 4.503 4.340 -0.000 0.000 0.213 234 R C 1.297 177.592 176.300 -0.008 0.000 1.055 234 R CA 0.060 56.124 56.100 -0.060 0.000 0.996 234 R CB 0.221 30.454 30.300 -0.113 0.000 0.901 234 R HN 0.123 nan 8.270 nan 0.000 0.456 235 L N -0.153 121.087 121.223 0.027 0.000 2.657 235 L HA 0.207 4.547 4.340 -0.000 0.000 0.240 235 L C -0.028 176.874 176.870 0.054 0.000 1.151 235 L CA -0.785 54.100 54.840 0.075 0.000 0.831 235 L CB 0.417 42.573 42.059 0.160 0.000 1.539 235 L HN 0.013 nan 8.230 nan 0.000 0.511 236 D N -1.280 119.169 120.400 0.082 0.000 2.253 236 D HA 0.216 4.856 4.640 -0.000 0.000 0.249 236 D C -1.952 174.400 176.300 0.086 0.000 1.049 236 D CA -1.745 52.295 54.000 0.066 0.000 0.929 236 D CB 1.746 42.587 40.800 0.069 0.000 1.176 236 D HN 0.054 nan 8.370 nan 0.000 0.437 237 P HA -0.059 nan 4.420 nan 0.000 0.215 237 P C 1.072 178.447 177.300 0.126 0.000 1.157 237 P CA 0.980 64.124 63.100 0.074 0.000 0.863 237 P CB 0.244 31.968 31.700 0.040 0.000 0.787 238 S N -0.713 115.045 115.700 0.096 0.000 2.402 238 S HA -0.173 4.297 4.470 -0.000 0.000 0.229 238 S C 1.929 176.594 174.600 0.107 0.000 1.021 238 S CA 1.030 59.286 58.200 0.092 0.000 0.974 238 S CB -0.667 62.572 63.200 0.064 0.000 0.800 238 S HN 0.310 nan 8.310 nan 0.000 0.484 239 E N 0.062 120.332 120.200 0.118 0.000 2.028 239 E HA -0.198 4.151 4.350 -0.000 0.000 0.191 239 E C 1.888 178.584 176.600 0.160 0.000 0.988 239 E CA 1.068 57.541 56.400 0.121 0.000 0.799 239 E CB -0.264 29.506 29.700 0.118 0.000 0.755 239 E HN 0.634 nan 8.360 nan 0.000 0.447 240 Y N 0.775 121.114 120.300 0.065 0.000 2.421 240 Y HA -0.077 4.473 4.550 -0.000 0.000 0.292 240 Y C 1.828 177.771 175.900 0.072 0.000 1.136 240 Y CA 1.105 59.251 58.100 0.076 0.000 1.255 240 Y CB -0.371 38.129 38.460 0.066 0.000 0.991 240 Y HN 0.145 nan 8.280 nan 0.000 0.552 241 A N 0.805 123.772 122.820 0.245 0.000 1.883 241 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 241 A C 2.170 179.767 177.584 0.022 0.000 1.186 241 A CA 1.917 54.044 52.037 0.151 0.000 0.624 241 A CB -0.775 18.299 19.000 0.124 0.000 0.822 241 A HN 0.614 nan 8.150 nan 0.000 0.444 242 N N 0.255 118.971 118.700 0.025 0.000 2.063 242 N HA -0.103 4.637 4.740 -0.000 0.000 0.192 242 N C 1.242 176.730 175.510 -0.036 0.000 1.071 242 N CA 1.881 54.932 53.050 0.001 0.000 0.858 242 N CB -0.919 37.587 38.487 0.031 0.000 1.050 242 N HN 0.458 nan 8.380 nan 0.000 0.434 243 V N 0.687 120.606 119.914 0.007 0.000 2.021 243 V HA -0.005 4.115 4.120 -0.000 0.000 0.239 243 V C 1.014 177.077 176.094 -0.051 0.000 1.773 243 V CA 0.833 63.183 62.300 0.082 0.000 1.686 243 V CB -1.054 30.863 31.823 0.158 0.000 1.533 243 V HN 0.275 nan 8.190 nan 0.000 0.481 244 K N 2.217 122.537 120.400 -0.134 0.000 2.788 244 K HA 0.411 4.731 4.320 -0.000 0.000 0.247 244 K C 1.957 178.485 176.600 -0.120 0.000 1.667 244 K CA 0.518 56.679 56.287 -0.210 0.000 0.923 244 K CB 0.152 32.447 32.500 -0.343 0.000 2.066 244 K HN 0.411 nan 8.250 nan 0.000 0.357 245 A N 2.503 125.256 122.820 -0.112 0.000 2.131 245 A HA -0.261 4.059 4.320 -0.000 0.000 0.224 245 A C 1.974 179.460 177.584 -0.164 0.000 1.172 245 A CA 1.998 53.977 52.037 -0.097 0.000 0.672 245 A CB -0.552 18.403 19.000 -0.075 0.000 0.815 245 A HN 0.552 nan 8.150 nan 0.000 0.477 246 Q N -1.897 117.726 119.800 -0.295 0.000 2.096 246 Q HA -0.014 4.326 4.340 -0.000 0.000 0.197 246 Q C 0.365 175.953 176.000 -0.687 0.000 0.964 246 Q CA 1.027 56.484 55.803 -0.577 0.000 0.838 246 Q CB -0.032 28.159 28.738 -0.911 0.000 0.906 246 Q HN 0.770 nan 8.270 nan 0.000 0.444 247 F N 0.022 119.958 119.950 -0.023 0.000 2.837 247 F HA 0.248 4.775 4.527 -0.000 0.000 0.298 247 F C 0.028 175.825 175.800 -0.006 0.000 1.161 247 F CA -0.405 57.592 58.000 -0.005 0.000 1.353 247 F CB 0.510 39.509 39.000 -0.002 0.000 0.951 247 F HN -0.331 nan 8.300 nan 0.000 0.508 248 V N 2.027 121.981 119.914 0.068 0.000 2.483 248 V HA 0.408 4.528 4.120 -0.000 0.000 0.295 248 V C -0.395 175.725 176.094 0.044 0.000 1.035 248 V CA -0.946 61.387 62.300 0.055 0.000 0.896 248 V CB 2.279 34.115 31.823 0.022 0.000 0.986 248 V HN 0.138 nan 8.190 nan 0.000 0.447 249 L N 6.055 127.308 121.223 0.050 0.000 2.309 249 L HA 0.681 5.020 4.340 -0.000 0.000 0.282 249 L C -0.098 176.800 176.870 0.046 0.000 1.036 249 L CA 0.192 55.060 54.840 0.047 0.000 0.806 249 L CB 1.099 43.189 42.059 0.051 0.000 1.220 249 L HN 0.597 nan 8.230 nan 0.000 0.429 250 R N 2.806 123.336 120.500 0.050 0.000 2.795 250 R HA 0.578 4.918 4.340 -0.000 0.000 0.275 250 R C 0.585 176.930 176.300 0.075 0.000 0.981 250 R CA -0.213 55.922 56.100 0.058 0.000 0.917 250 R CB 1.891 32.218 30.300 0.044 0.000 1.202 250 R HN 0.841 nan 8.270 nan 0.000 0.469 251 A N 0.778 123.649 122.820 0.086 0.000 2.024 251 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 251 A C 1.870 179.516 177.584 0.103 0.000 1.164 251 A CA 2.296 54.396 52.037 0.104 0.000 0.643 251 A CB -0.475 18.584 19.000 0.098 0.000 0.806 251 A HN 0.786 nan 8.150 nan 0.000 0.451 252 S N -0.015 115.736 115.700 0.085 0.000 2.406 252 S HA -0.112 4.358 4.470 -0.000 0.000 0.228 252 S C 1.013 175.691 174.600 0.130 0.000 1.020 252 S CA 1.091 59.345 58.200 0.091 0.000 0.965 252 S CB -0.412 62.820 63.200 0.053 0.000 0.798 252 S HN 0.490 nan 8.310 nan 0.000 0.488 253 D N 1.512 121.973 120.400 0.102 0.000 2.392 253 D HA 0.120 4.760 4.640 -0.000 0.000 0.228 253 D C 1.276 177.617 176.300 0.068 0.000 1.003 253 D CA 0.433 54.493 54.000 0.101 0.000 0.917 253 D CB -0.175 40.658 40.800 0.055 0.000 0.890 253 D HN 0.452 nan 8.370 nan 0.000 0.532 254 L N -0.264 121.006 121.223 0.077 0.000 2.585 254 L HA 0.062 4.402 4.340 -0.000 0.000 0.226 254 L C 1.991 178.857 176.870 -0.006 0.000 1.113 254 L CA -0.022 54.825 54.840 0.013 0.000 0.876 254 L CB -0.281 41.840 42.059 0.103 0.000 1.072 254 L HN 0.104 nan 8.230 nan 0.000 0.468 255 H N 1.040 120.122 119.070 0.020 0.000 2.362 255 H HA -0.240 4.316 4.556 -0.000 0.000 0.294 255 H C 1.602 176.934 175.328 0.006 0.000 1.113 255 H CA 2.184 58.244 56.048 0.020 0.000 1.253 255 H CB -0.430 29.338 29.762 0.009 0.000 1.363 255 H HN 0.436 nan 8.280 nan 0.000 0.494 256 N N 1.066 119.230 118.700 -0.895 0.000 2.235 256 N HA 0.188 4.928 4.740 -0.000 0.000 0.209 256 N C 0.038 175.358 175.510 -0.316 0.000 1.122 256 N CA 0.343 53.050 53.050 -0.573 0.000 0.845 256 N CB 0.058 38.128 38.487 -0.695 0.000 1.004 256 N HN 0.600 nan 8.380 nan 0.000 0.499 257 A N 1.300 123.952 122.820 -0.281 0.000 2.531 257 A HA 0.093 4.413 4.320 -0.000 0.000 0.236 257 A C 0.599 178.060 177.584 -0.205 0.000 1.062 257 A CA -0.144 51.713 52.037 -0.299 0.000 0.760 257 A CB 0.390 19.062 19.000 -0.548 0.000 0.995 257 A HN 0.259 nan 8.150 nan 0.000 0.501 258 K N 0.903 121.193 120.400 -0.183 0.000 2.336 258 K HA 0.186 4.506 4.320 -0.000 0.000 0.262 258 K C 1.516 178.106 176.600 -0.016 0.000 0.992 258 K CA 0.389 56.615 56.287 -0.102 0.000 0.927 258 K CB 0.520 32.955 32.500 -0.109 0.000 0.956 258 K HN 0.779 nan 8.250 nan 0.000 0.495 259 A N 2.345 125.168 122.820 0.004 0.000 1.883 259 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 259 A C 1.600 179.205 177.584 0.036 0.000 1.186 259 A CA 2.088 54.151 52.037 0.043 0.000 0.624 259 A CB -0.523 18.475 19.000 -0.003 0.000 0.822 259 A HN 0.905 nan 8.150 nan 0.000 0.444 260 N N -0.492 118.194 118.700 -0.023 0.000 2.461 260 N HA -0.026 4.713 4.740 -0.000 0.000 0.188 260 N C 0.587 176.057 175.510 -0.067 0.000 1.134 260 N CA 0.089 53.099 53.050 -0.066 0.000 0.878 260 N CB -0.427 38.007 38.487 -0.089 0.000 0.972 260 N HN 0.375 nan 8.380 nan 0.000 0.456 261 M N 1.464 121.049 119.600 -0.025 0.000 2.251 261 M HA 0.039 4.518 4.480 -0.000 0.000 0.343 261 M C -0.518 175.797 176.300 0.026 0.000 1.245 261 M CA 0.574 55.839 55.300 -0.059 0.000 1.061 261 M CB 0.402 32.876 32.600 -0.210 0.000 1.723 261 M HN -0.045 nan 8.290 nan 0.000 0.449 262 K N 3.658 124.038 120.400 -0.033 0.000 2.318 262 K HA 0.578 4.898 4.320 -0.000 0.000 0.249 262 K C -1.375 175.281 176.600 0.093 0.000 0.942 262 K CA -0.694 55.595 56.287 0.003 0.000 0.808 262 K CB 2.186 34.594 32.500 -0.153 0.000 1.189 262 K HN 0.499 nan 8.250 nan 0.000 0.428 263 V N 3.993 124.030 119.914 0.205 0.000 2.435 263 V HA 0.491 4.611 4.120 -0.000 0.000 0.290 263 V C 0.047 176.311 176.094 0.283 0.000 1.030 263 V CA -0.793 61.640 62.300 0.222 0.000 0.881 263 V CB 1.244 33.242 31.823 0.292 0.000 0.983 263 V HN 0.490 nan 8.190 nan 0.000 0.445 264 L N 4.223 125.531 121.223 0.142 0.000 2.333 264 L HA 0.731 5.071 4.340 -0.000 0.000 0.263 264 L C -0.898 175.843 176.870 -0.215 0.000 1.014 264 L CA -0.757 54.114 54.840 0.051 0.000 0.820 264 L CB 2.296 44.373 42.059 0.030 0.000 1.352 264 L HN 0.634 nan 8.230 nan 0.000 0.421 265 H N 2.854 121.734 119.070 -0.316 0.000 3.188 265 H HA 0.162 4.717 4.556 -0.000 0.000 0.325 265 H C -2.443 172.742 175.328 -0.239 0.000 1.033 265 H CA -1.131 54.681 56.048 -0.394 0.000 1.443 265 H CB 2.808 32.341 29.762 -0.382 0.000 1.968 265 H HN 0.253 nan 8.280 nan 0.000 0.449 266 P HA -0.092 nan 4.420 nan 0.000 0.222 266 P C 0.106 177.525 177.300 0.198 0.000 1.142 266 P CA 0.505 63.681 63.100 0.126 0.000 0.788 266 P CB 0.967 32.739 31.700 0.121 0.000 0.767 267 L N -1.982 119.433 121.223 0.319 0.000 0.586 267 L HA -0.089 4.251 4.340 -0.000 0.000 0.356 267 L C -2.279 174.642 176.870 0.086 0.000 1.004 267 L CA -0.681 54.169 54.840 0.018 0.000 1.223 267 L CB -1.131 40.964 42.059 0.060 0.000 0.012 267 L HN 0.094 nan 8.230 nan 0.000 0.092 268 P HA 0.413 nan 4.420 nan 0.000 0.286 268 P C -1.545 175.573 177.300 -0.303 0.000 1.261 268 P CA -0.693 62.341 63.100 -0.109 0.000 0.821 268 P CB 1.513 33.208 31.700 -0.009 0.000 1.013 269 R N 0.833 121.061 120.500 -0.454 0.000 2.514 269 R HA 0.536 4.876 4.340 -0.000 0.000 0.301 269 R C 0.326 176.538 176.300 -0.146 0.000 0.962 269 R CA -0.716 55.120 56.100 -0.439 0.000 0.882 269 R CB 0.774 30.653 30.300 -0.701 0.000 1.143 269 R HN 0.285 nan 8.270 nan 0.000 0.452 270 V N -2.265 117.625 119.914 -0.040 0.000 3.161 270 V HA 0.313 4.433 4.120 -0.000 0.000 0.228 270 V C 0.406 176.527 176.094 0.044 0.000 1.415 270 V CA 0.520 62.826 62.300 0.010 0.000 1.285 270 V CB 0.161 32.000 31.823 0.027 0.000 1.100 270 V HN 0.577 nan 8.190 nan 0.000 0.478 271 D N 1.294 121.745 120.400 0.084 0.000 2.490 271 D HA 0.010 4.650 4.640 -0.000 0.000 0.244 271 D C 2.110 178.461 176.300 0.086 0.000 0.979 271 D CA 0.931 54.999 54.000 0.113 0.000 0.924 271 D CB -0.004 40.925 40.800 0.215 0.000 1.075 271 D HN 0.603 nan 8.370 nan 0.000 0.488 272 E N 1.116 121.376 120.200 0.099 0.000 2.070 272 E HA -0.185 4.165 4.350 -0.000 0.000 0.197 272 E C 0.498 177.123 176.600 0.042 0.000 1.004 272 E CA 0.972 57.427 56.400 0.092 0.000 0.805 272 E CB -0.073 29.721 29.700 0.156 0.000 0.744 272 E HN 0.259 nan 8.360 nan 0.000 0.451 273 I N 1.581 122.140 120.570 -0.018 0.000 2.406 273 I HA 0.377 4.546 4.170 -0.000 0.000 0.290 273 I C 0.225 176.331 176.117 -0.019 0.000 0.999 273 I CA -1.064 60.200 61.300 -0.059 0.000 1.124 273 I CB 1.237 39.086 38.000 -0.252 0.000 1.289 273 I HN 0.027 nan 8.210 nan 0.000 0.441 274 A N 4.180 127.015 122.820 0.025 0.000 2.366 274 A HA 0.375 4.695 4.320 -0.000 0.000 0.249 274 A C 1.358 178.983 177.584 0.069 0.000 1.084 274 A CA 0.120 52.185 52.037 0.045 0.000 0.794 274 A CB 0.208 19.239 19.000 0.051 0.000 1.034 274 A HN 0.863 nan 8.150 nan 0.000 0.491 275 T N -1.450 113.150 114.554 0.076 0.000 3.035 275 T HA -0.112 4.238 4.350 -0.000 0.000 0.268 275 T C 0.817 175.584 174.700 0.111 0.000 1.109 275 T CA 1.333 63.497 62.100 0.106 0.000 1.119 275 T CB -0.332 68.591 68.868 0.091 0.000 0.900 275 T HN 0.748 nan 8.240 nan 0.000 0.503 276 D N 1.074 121.528 120.400 0.090 0.000 2.349 276 D HA 0.012 4.652 4.640 -0.000 0.000 0.224 276 D C 1.540 177.901 176.300 0.101 0.000 1.029 276 D CA -0.026 54.024 54.000 0.084 0.000 0.879 276 D CB -0.280 40.560 40.800 0.066 0.000 0.906 276 D HN 0.425 nan 8.370 nan 0.000 0.528 277 V N 0.518 120.512 119.914 0.132 0.000 2.992 277 V HA -0.092 4.028 4.120 -0.000 0.000 0.250 277 V C 1.629 177.836 176.094 0.189 0.000 1.090 277 V CA 0.775 63.175 62.300 0.166 0.000 1.101 277 V CB -0.018 31.919 31.823 0.190 0.000 0.743 277 V HN 0.013 nan 8.190 nan 0.000 0.468 278 D N 1.611 122.134 120.400 0.204 0.000 2.133 278 D HA -0.215 4.425 4.640 -0.000 0.000 0.192 278 D C 2.148 178.485 176.300 0.062 0.000 1.001 278 D CA 1.560 55.647 54.000 0.146 0.000 0.844 278 D CB -0.259 40.654 40.800 0.188 0.000 0.944 278 D HN 0.492 nan 8.370 nan 0.000 0.447 279 K N 1.062 121.505 120.400 0.072 0.000 2.365 279 K HA -0.053 4.267 4.320 -0.000 0.000 0.199 279 K C 0.927 177.545 176.600 0.031 0.000 1.045 279 K CA 0.463 56.776 56.287 0.043 0.000 0.962 279 K CB -0.943 31.584 32.500 0.043 0.000 0.759 279 K HN 0.283 nan 8.250 nan 0.000 0.469 280 T N 0.404 114.986 114.554 0.046 0.000 2.898 280 T HA 0.139 4.489 4.350 -0.000 0.000 0.301 280 T C -1.357 173.316 174.700 -0.044 0.000 1.049 280 T CA -1.452 60.653 62.100 0.009 0.000 1.095 280 T CB 1.290 70.199 68.868 0.070 0.000 0.976 280 T HN -0.076 nan 8.240 nan 0.000 0.539 281 P HA -0.122 nan 4.420 nan 0.000 0.222 281 P C 1.060 178.267 177.300 -0.155 0.000 1.147 281 P CA 1.139 64.132 63.100 -0.179 0.000 0.790 281 P CB -0.060 31.479 31.700 -0.268 0.000 0.780 282 H N 0.734 119.854 119.070 0.083 0.000 2.428 282 H HA 0.173 4.729 4.556 -0.000 0.000 0.296 282 H C 1.076 176.512 175.328 0.181 0.000 1.062 282 H CA 0.441 56.536 56.048 0.078 0.000 1.350 282 H CB -0.887 28.910 29.762 0.057 0.000 1.403 282 H HN 0.103 nan 8.280 nan 0.000 0.533 283 A N 1.409 124.378 122.820 0.249 0.000 2.540 283 A HA -0.110 4.210 4.320 -0.000 0.000 0.264 283 A C 0.434 178.063 177.584 0.075 0.000 1.080 283 A CA 0.249 52.341 52.037 0.093 0.000 0.776 283 A CB -0.742 18.185 19.000 -0.121 0.000 1.011 283 A HN 0.716 nan 8.150 nan 0.000 0.514 284 W N 3.667 124.816 121.300 -0.251 0.000 2.284 284 W HA 0.081 4.741 4.660 -0.000 0.000 0.334 284 W C 0.365 176.776 176.519 -0.180 0.000 0.917 284 W CA -0.002 57.227 57.345 -0.193 0.000 1.621 284 W CB 0.248 29.684 29.460 -0.039 0.000 1.129 284 W HN 1.076 nan 8.180 nan 0.000 0.528 285 Y N -1.741 118.490 120.300 -0.115 0.000 2.224 285 Y HA -0.168 4.382 4.550 -0.000 0.000 0.289 285 Y C 1.811 177.547 175.900 -0.273 0.000 1.146 285 Y CA 1.299 59.258 58.100 -0.235 0.000 1.182 285 Y CB -1.484 36.753 38.460 -0.372 0.000 0.983 285 Y HN -0.248 nan 8.280 nan 0.000 0.524 286 F N 0.615 120.437 119.950 -0.212 0.000 2.367 286 F HA -0.043 4.484 4.527 -0.000 0.000 0.298 286 F C 2.088 177.740 175.800 -0.246 0.000 1.094 286 F CA 0.495 58.394 58.000 -0.168 0.000 1.409 286 F CB -0.775 38.106 39.000 -0.200 0.000 1.064 286 F HN 0.073 nan 8.300 nan 0.000 0.528 287 Q N -0.115 119.476 119.800 -0.349 0.000 2.230 287 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 287 Q C 2.251 178.142 176.000 -0.181 0.000 0.963 287 Q CA 1.041 56.545 55.803 -0.499 0.000 0.866 287 Q CB -0.378 27.472 28.738 -1.481 0.000 0.931 287 Q HN 0.518 nan 8.270 nan 0.000 0.452 288 Q N -0.134 119.623 119.800 -0.073 0.000 2.123 288 Q HA -0.103 4.237 4.340 -0.000 0.000 0.199 288 Q C 1.829 177.914 176.000 0.141 0.000 0.966 288 Q CA 1.232 57.119 55.803 0.140 0.000 0.845 288 Q CB -0.114 28.739 28.738 0.192 0.000 0.907 288 Q HN 0.365 nan 8.270 nan 0.000 0.439 289 A N 0.927 123.814 122.820 0.112 0.000 1.858 289 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 289 A C 2.347 179.978 177.584 0.079 0.000 1.190 289 A CA 1.649 53.752 52.037 0.111 0.000 0.617 289 A CB -1.483 17.614 19.000 0.162 0.000 0.827 289 A HN 0.601 nan 8.150 nan 0.000 0.443 290 G N -0.510 108.335 108.800 0.075 0.000 2.462 290 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.220 290 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.220 290 G C 1.343 176.314 174.900 0.119 0.000 1.121 290 G CA 1.074 46.211 45.100 0.062 0.000 0.758 290 G HN 0.711 nan 8.290 nan 0.000 0.559 291 N N 0.285 119.125 118.700 0.234 0.000 2.512 291 N HA -0.017 4.723 4.740 -0.000 0.000 0.183 291 N C 2.289 177.948 175.510 0.249 0.000 1.073 291 N CA 0.286 53.604 53.050 0.446 0.000 0.911 291 N CB -0.029 38.786 38.487 0.547 0.000 0.964 291 N HN 0.340 nan 8.380 nan 0.000 0.447 292 G N 0.911 109.758 108.800 0.077 0.000 2.443 292 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.219 292 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.219 292 G C 1.401 176.201 174.900 -0.166 0.000 1.131 292 G CA 0.343 45.419 45.100 -0.039 0.000 0.775 292 G HN 0.139 nan 8.290 nan 0.000 0.547 293 I N 0.228 120.632 120.570 -0.277 0.000 2.286 293 I HA -0.039 4.131 4.170 -0.000 0.000 0.248 293 I C 2.166 177.960 176.117 -0.538 0.000 1.115 293 I CA 0.889 61.900 61.300 -0.482 0.000 1.392 293 I CB -0.325 37.222 38.000 -0.755 0.000 1.065 293 I HN 0.129 nan 8.210 nan 0.000 0.418 294 F N -0.129 119.791 119.950 -0.050 0.000 2.335 294 F HA 0.071 4.597 4.527 -0.000 0.000 0.296 294 F C 2.400 178.034 175.800 -0.278 0.000 1.091 294 F CA 0.803 58.712 58.000 -0.152 0.000 1.399 294 F CB -1.225 37.686 39.000 -0.149 0.000 1.067 294 F HN -0.023 nan 8.300 nan 0.000 0.520 295 A N 0.285 123.019 122.820 -0.143 0.000 1.872 295 A HA -0.114 4.206 4.320 -0.000 0.000 0.214 295 A C 2.262 179.794 177.584 -0.086 0.000 1.187 295 A CA 1.197 53.138 52.037 -0.161 0.000 0.614 295 A CB -0.608 18.343 19.000 -0.080 0.000 0.826 295 A HN 0.223 nan 8.150 nan 0.000 0.442 296 R N -0.511 119.918 120.500 -0.119 0.000 2.120 296 R HA -0.110 4.230 4.340 -0.000 0.000 0.234 296 R C 2.472 178.793 176.300 0.035 0.000 1.123 296 R CA 1.608 57.654 56.100 -0.090 0.000 0.975 296 R CB -0.228 29.894 30.300 -0.296 0.000 0.866 296 R HN 0.672 nan 8.270 nan 0.000 0.446 297 Q N -0.600 119.194 119.800 -0.011 0.000 2.046 297 Q HA -0.100 4.239 4.340 -0.000 0.000 0.200 297 Q C 2.218 178.244 176.000 0.044 0.000 0.975 297 Q CA 1.491 57.310 55.803 0.028 0.000 0.836 297 Q CB -0.108 28.647 28.738 0.028 0.000 0.896 297 Q HN 0.383 nan 8.270 nan 0.000 0.428 298 A N 0.888 123.720 122.820 0.020 0.000 1.883 298 A HA -0.209 4.110 4.320 -0.000 0.000 0.217 298 A C 2.035 179.644 177.584 0.042 0.000 1.186 298 A CA 1.241 53.290 52.037 0.019 0.000 0.624 298 A CB -0.761 18.222 19.000 -0.029 0.000 0.822 298 A HN 0.326 nan 8.150 nan 0.000 0.444 299 L N -0.396 120.857 121.223 0.050 0.000 2.012 299 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 299 L C 2.430 179.352 176.870 0.087 0.000 1.073 299 L CA 1.773 56.660 54.840 0.079 0.000 0.748 299 L CB -0.550 41.576 42.059 0.111 0.000 0.891 299 L HN 0.436 nan 8.230 nan 0.000 0.431 300 L N -1.447 119.835 121.223 0.098 0.000 2.044 300 L HA -0.133 4.207 4.340 -0.000 0.000 0.205 300 L C 2.601 179.511 176.870 0.067 0.000 1.075 300 L CA 1.143 56.032 54.840 0.081 0.000 0.747 300 L CB -0.849 41.261 42.059 0.086 0.000 0.903 300 L HN 0.292 nan 8.230 nan 0.000 0.435 301 A N -0.047 122.813 122.820 0.067 0.000 1.933 301 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 301 A C 2.255 179.890 177.584 0.084 0.000 1.175 301 A CA 1.437 53.515 52.037 0.068 0.000 0.628 301 A CB -0.619 18.416 19.000 0.058 0.000 0.814 301 A HN 0.352 nan 8.150 nan 0.000 0.444 302 L N -0.945 120.327 121.223 0.081 0.000 2.023 302 L HA -0.114 4.226 4.340 -0.000 0.000 0.205 302 L C 2.526 179.473 176.870 0.128 0.000 1.073 302 L CA 0.964 55.862 54.840 0.098 0.000 0.745 302 L CB -0.608 41.497 42.059 0.077 0.000 0.900 302 L HN 0.220 nan 8.230 nan 0.000 0.435 303 V N 0.256 120.214 119.914 0.074 0.000 2.392 303 V HA -0.268 3.852 4.120 -0.000 0.000 0.249 303 V C 2.054 178.129 176.094 -0.032 0.000 1.059 303 V CA 1.619 63.923 62.300 0.006 0.000 1.051 303 V CB -0.326 31.483 31.823 -0.022 0.000 0.658 303 V HN 0.371 nan 8.190 nan 0.000 0.455 304 L N -0.531 120.725 121.223 0.056 0.000 2.607 304 L HA 0.237 4.577 4.340 -0.000 0.000 0.228 304 L C -0.057 176.983 176.870 0.284 0.000 1.123 304 L CA 0.116 55.008 54.840 0.087 0.000 0.890 304 L CB -0.166 41.927 42.059 0.058 0.000 1.103 304 L HN 0.322 nan 8.230 nan 0.000 0.468 305 N N -0.796 118.122 118.700 0.363 0.000 2.346 305 N HA 0.307 5.047 4.740 -0.000 0.000 0.289 305 N C 0.467 176.030 175.510 0.088 0.000 1.027 305 N CA -0.588 52.610 53.050 0.247 0.000 0.864 305 N CB 1.599 40.151 38.487 0.107 0.000 1.370 305 N HN -0.147 nan 8.380 nan 0.000 0.481 306 R N 0.639 120.875 120.500 -0.440 0.000 2.082 306 R HA -0.020 4.319 4.340 -0.000 0.000 0.234 306 R C -0.515 175.604 176.300 -0.302 0.000 1.136 306 R CA 1.280 56.888 56.100 -0.820 0.000 0.935 306 R CB 0.011 29.895 30.300 -0.693 0.000 0.842 306 R HN 0.624 nan 8.270 nan 0.000 0.430 307 D N -0.196 120.106 120.400 -0.164 0.000 2.855 307 D HA 0.228 4.868 4.640 -0.000 0.000 0.241 307 D C -0.947 175.331 176.300 -0.037 0.000 1.277 307 D CA -0.311 53.641 54.000 -0.079 0.000 0.918 307 D CB 2.206 42.960 40.800 -0.076 0.000 1.462 307 D HN -0.012 nan 8.370 nan 0.000 0.559 308 L N 1.502 122.720 121.223 -0.010 0.000 2.276 308 L HA 0.284 4.624 4.340 -0.000 0.000 0.286 308 L C 0.445 177.318 176.870 0.006 0.000 1.061 308 L CA -0.941 53.903 54.840 0.005 0.000 0.807 308 L CB 1.911 43.983 42.059 0.022 0.000 1.177 308 L HN 0.129 nan 8.230 nan 0.000 0.429 309 V N 6.442 126.359 119.914 0.006 0.000 2.387 309 V HA 0.301 4.420 4.120 -0.000 0.000 0.260 309 V C 0.017 176.119 176.094 0.013 0.000 1.054 309 V CA 0.091 62.395 62.300 0.007 0.000 0.967 309 V CB 0.365 32.190 31.823 0.005 0.000 1.036 309 V HN 0.556 nan 8.190 nan 0.000 0.481 310 L N 0.000 121.232 121.223 0.015 0.000 2.949 310 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 310 L CA 0.000 54.852 54.840 0.020 0.000 0.813 310 L CB 0.000 42.073 42.059 0.023 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502