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 3lvm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLPIYLDYS ATTPVDPRVA EKMMQFMTMD GTFGNPASRS HRFGWQAEEA DATA SEQUENCE VDIARNQIAD LVGADPREIV FTSGATESDN LAIKGAANFY QKKGKHIITS DATA SEQUENCE KTEHKAVLDT CRQLEREGFE VTYLAPQRNG IIDLKELEAA MRDDTILVSI DATA SEQUENCE MHVNNEIGVV QDIAAIGEMC RARGIIYHVD ATQSVGKLPI DLSQLKVDLM DATA SEQUENCE SFSGHKIYGP KGIGALYVRR KPRVRIEAQM HGGGHERGMR SGTLPVHQIV DATA SEQUENCE GMGEAYRIAK EEMATEMERL RGLRNRLWNG IKDIEEVYLN GDLEHGAPNI DATA SEQUENCE LNVSFNYVEG ESLIMALKDL AVSSGSAXXX XXLEPSYVLR ALGLNDELAH DATA SEQUENCE SSIRFSLGRF TTEEEIDYTI ELVRKSIGRL RDLSPLWEMY KQGVDLNS 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 0.000 176.260 176.300 -0.067 0.000 1.140 1 M CA 0.000 55.265 55.300 -0.058 0.000 0.988 1 M CB 0.000 32.557 32.600 -0.072 0.000 1.302 2 K N 0.965 121.328 120.400 -0.061 0.000 2.213 2 K HA 0.724 5.017 4.320 -0.044 0.000 0.270 2 K C -1.528 175.028 176.600 -0.075 0.000 1.002 2 K CA -0.693 55.559 56.287 -0.058 0.000 0.868 2 K CB 1.757 34.231 32.500 -0.043 0.000 1.093 2 K HN 0.277 nan 8.250 nan 0.000 0.454 3 L N 4.197 125.374 121.223 -0.076 0.000 2.322 3 L HA 0.442 4.755 4.340 -0.044 0.000 0.279 3 L C -1.809 175.047 176.870 -0.023 0.000 1.036 3 L CA -2.218 52.584 54.840 -0.065 0.000 0.807 3 L CB 0.239 42.253 42.059 -0.075 0.000 1.226 3 L HN 0.590 nan 8.230 nan 0.000 0.433 4 P HA 0.299 nan 4.420 nan 0.000 0.274 4 P C -0.603 176.722 177.300 0.041 0.000 1.231 4 P CA -0.335 62.780 63.100 0.024 0.000 0.790 4 P CB 0.740 32.469 31.700 0.048 0.000 0.951 5 I N 1.980 122.581 120.570 0.052 0.000 2.396 5 I HA 0.037 4.180 4.170 -0.044 0.000 0.289 5 I C 0.415 176.626 176.117 0.157 0.000 1.056 5 I CA -0.665 60.692 61.300 0.095 0.000 1.365 5 I CB -0.030 38.023 38.000 0.088 0.000 1.407 5 I HN 0.318 nan 8.210 nan 0.000 0.509 6 Y N 7.682 128.007 120.300 0.043 0.000 2.587 6 Y HA 0.244 4.768 4.550 -0.043 0.000 0.344 6 Y C 0.110 176.079 175.900 0.116 0.000 1.061 6 Y CA 0.070 58.172 58.100 0.003 0.000 1.370 6 Y CB 0.278 38.655 38.460 -0.137 0.000 1.163 6 Y HN 0.442 nan 8.280 nan 0.000 0.527 7 L N 6.023 127.096 121.223 -0.250 0.000 3.193 7 L HA 0.243 4.556 4.340 -0.044 0.000 0.305 7 L C -0.279 176.448 176.870 -0.238 0.000 1.299 7 L CA 0.050 54.871 54.840 -0.031 0.000 0.904 7 L CB 0.418 42.581 42.059 0.174 0.000 1.331 7 L HN 0.474 nan 8.230 nan 0.000 0.588 8 D N -1.294 118.613 120.400 -0.822 0.000 2.895 8 D HA 0.131 4.745 4.640 -0.044 0.000 0.350 8 D C 0.938 177.020 176.300 -0.364 0.000 1.389 8 D CA -0.202 53.437 54.000 -0.601 0.000 0.812 8 D CB 0.346 40.781 40.800 -0.608 0.000 1.164 8 D HN 0.111 nan 8.370 nan 0.000 0.455 9 Y N -0.142 120.087 120.300 -0.119 0.000 2.439 9 Y HA -0.047 4.476 4.550 -0.045 0.000 0.292 9 Y C 2.428 178.355 175.900 0.046 0.000 1.130 9 Y CA 0.785 58.970 58.100 0.142 0.000 1.254 9 Y CB 0.129 38.693 38.460 0.172 0.000 1.000 9 Y HN 0.068 nan 8.280 nan 0.000 0.554 10 S N -0.503 115.279 115.700 0.137 0.000 2.447 10 S HA -0.123 4.320 4.470 -0.044 0.000 0.233 10 S C 2.229 176.859 174.600 0.050 0.000 1.006 10 S CA 0.777 59.011 58.200 0.057 0.000 0.957 10 S CB -0.288 62.932 63.200 0.033 0.000 0.773 10 S HN 0.526 nan 8.310 nan 0.000 0.507 11 A N 0.082 122.946 122.820 0.074 0.000 1.898 11 A HA 0.252 4.545 4.320 -0.044 0.000 0.214 11 A C 1.211 178.908 177.584 0.189 0.000 1.183 11 A CA 1.074 53.180 52.037 0.115 0.000 0.622 11 A CB 0.019 19.077 19.000 0.097 0.000 0.824 11 A HN 0.403 nan 8.150 nan 0.000 0.444 12 T N -2.124 112.560 114.554 0.216 0.000 2.831 12 T HA 0.468 4.791 4.350 -0.044 0.000 0.333 12 T C -1.049 173.793 174.700 0.237 0.000 1.684 12 T CA 0.070 62.334 62.100 0.274 0.000 1.049 12 T CB 1.058 70.138 68.868 0.353 0.000 1.518 12 T HN 0.673 nan 8.240 nan 0.000 0.491 13 T N 1.580 116.239 114.554 0.175 0.000 2.932 13 T HA 0.857 5.180 4.350 -0.044 0.000 0.289 13 T C -2.850 171.960 174.700 0.183 0.000 1.039 13 T CA -1.825 60.389 62.100 0.189 0.000 1.024 13 T CB 1.603 70.424 68.868 -0.077 0.000 1.090 13 T HN 0.452 nan 8.240 nan 0.000 0.496 14 P HA 0.272 nan 4.420 nan 0.000 0.275 14 P C -0.239 177.267 177.300 0.343 0.000 1.227 14 P CA -0.465 62.763 63.100 0.214 0.000 0.781 14 P CB 0.612 32.420 31.700 0.180 0.000 0.906 15 V N 3.687 123.734 119.914 0.222 0.000 2.540 15 V HA -0.055 4.038 4.120 -0.044 0.000 0.297 15 V C 1.190 177.425 176.094 0.235 0.000 1.024 15 V CA 0.293 62.727 62.300 0.224 0.000 1.105 15 V CB -0.309 31.603 31.823 0.148 0.000 0.938 15 V HN 0.634 nan 8.190 nan 0.000 0.482 16 D N 8.435 128.984 120.400 0.247 0.000 2.458 16 D HA 0.030 4.644 4.640 -0.044 0.000 0.243 16 D C -1.158 175.222 176.300 0.134 0.000 1.146 16 D CA -1.444 52.657 54.000 0.169 0.000 0.877 16 D CB 1.775 42.649 40.800 0.123 0.000 1.176 16 D HN 0.284 nan 8.370 nan 0.000 0.461 17 P HA -0.153 nan 4.420 nan 0.000 0.218 17 P C 1.059 178.407 177.300 0.081 0.000 1.146 17 P CA 1.037 64.194 63.100 0.094 0.000 0.813 17 P CB 0.352 32.104 31.700 0.087 0.000 0.778 18 R N -0.341 120.203 120.500 0.073 0.000 2.081 18 R HA -0.061 4.252 4.340 -0.044 0.000 0.235 18 R C 2.421 178.771 176.300 0.085 0.000 1.131 18 R CA 1.072 57.212 56.100 0.068 0.000 0.960 18 R CB -1.481 28.851 30.300 0.053 0.000 0.856 18 R HN 0.077 nan 8.270 nan 0.000 0.436 19 V N 0.789 120.761 119.914 0.097 0.000 2.261 19 V HA -0.255 3.838 4.120 -0.044 0.000 0.246 19 V C 2.350 178.509 176.094 0.109 0.000 1.047 19 V CA 2.043 64.407 62.300 0.107 0.000 1.015 19 V CB -0.886 31.013 31.823 0.128 0.000 0.642 19 V HN 0.451 nan 8.190 nan 0.000 0.446 20 A N -0.148 122.737 122.820 0.108 0.000 1.908 20 A HA -0.308 3.986 4.320 -0.044 0.000 0.218 20 A C 2.184 179.831 177.584 0.105 0.000 1.181 20 A CA 2.268 54.367 52.037 0.104 0.000 0.627 20 A CB -0.613 18.441 19.000 0.090 0.000 0.818 20 A HN 0.599 nan 8.150 nan 0.000 0.445 21 E N 0.068 120.324 120.200 0.094 0.000 2.097 21 E HA -0.207 4.117 4.350 -0.044 0.000 0.196 21 E C 2.033 178.705 176.600 0.120 0.000 1.000 21 E CA 1.752 58.206 56.400 0.090 0.000 0.804 21 E CB -0.063 29.682 29.700 0.074 0.000 0.740 21 E HN 0.450 nan 8.360 nan 0.000 0.454 22 K N -0.281 120.203 120.400 0.141 0.000 2.025 22 K HA -0.092 4.201 4.320 -0.044 0.000 0.207 22 K C 2.262 179.044 176.600 0.303 0.000 1.049 22 K CA 1.539 57.951 56.287 0.209 0.000 0.933 22 K CB -0.316 32.283 32.500 0.165 0.000 0.714 22 K HN 0.330 nan 8.250 nan 0.000 0.438 23 M N 0.229 119.964 119.600 0.225 0.000 2.108 23 M HA -0.144 4.309 4.480 -0.044 0.000 0.261 23 M C 2.283 178.758 176.300 0.292 0.000 1.066 23 M CA 1.614 57.073 55.300 0.265 0.000 1.107 23 M CB -0.428 32.291 32.600 0.199 0.000 1.356 23 M HN 0.083 nan 8.290 nan 0.000 0.406 24 M N -0.334 119.378 119.600 0.188 0.000 2.435 24 M HA -0.233 4.220 4.480 -0.044 0.000 0.262 24 M C 1.550 177.898 176.300 0.080 0.000 1.065 24 M CA 1.526 56.894 55.300 0.114 0.000 1.076 24 M CB -0.338 32.306 32.600 0.074 0.000 1.403 24 M HN 0.330 nan 8.290 nan 0.000 0.454 25 Q N -1.231 118.627 119.800 0.097 0.000 2.403 25 Q HA 0.038 4.351 4.340 -0.044 0.000 0.203 25 Q C -0.089 175.656 176.000 -0.425 0.000 0.932 25 Q CA 0.396 56.103 55.803 -0.160 0.000 0.945 25 Q CB 0.381 28.956 28.738 -0.272 0.000 1.045 25 Q HN 0.417 nan 8.270 nan 0.000 0.511 26 F N -0.767 119.236 119.950 0.089 0.000 2.879 26 F HA 0.379 4.880 4.527 -0.044 0.000 0.354 26 F C 0.663 176.527 175.800 0.107 0.000 1.291 26 F CA -0.055 58.013 58.000 0.112 0.000 1.238 26 F CB 0.456 39.526 39.000 0.117 0.000 1.005 26 F HN -0.006 nan 8.300 nan 0.000 0.508 27 M N -1.611 118.079 119.600 0.149 0.000 2.146 27 M HA 0.113 4.567 4.480 -0.044 0.000 0.194 27 M C 0.888 177.206 176.300 0.029 0.000 1.652 27 M CA 0.383 55.714 55.300 0.052 0.000 0.986 27 M CB 0.642 33.220 32.600 -0.037 0.000 1.496 27 M HN 0.063 nan 8.290 nan 0.000 0.576 28 T N -1.247 113.299 114.554 -0.013 0.000 2.849 28 T HA 0.325 4.648 4.350 -0.044 0.000 0.276 28 T C 0.733 175.327 174.700 -0.177 0.000 0.971 28 T CA -0.589 61.442 62.100 -0.114 0.000 0.949 28 T CB 1.452 70.266 68.868 -0.089 0.000 1.093 28 T HN 0.155 nan 8.240 nan 0.000 0.545 29 M N 1.295 120.708 119.600 -0.312 0.000 2.144 29 M HA -0.084 4.369 4.480 -0.044 0.000 0.260 29 M C 0.940 177.234 176.300 -0.011 0.000 1.067 29 M CA 1.933 57.027 55.300 -0.343 0.000 1.095 29 M CB -1.092 31.340 32.600 -0.281 0.000 1.365 29 M HN 0.819 nan 8.290 nan 0.000 0.406 30 D N -1.026 119.369 120.400 -0.007 0.000 2.325 30 D HA 0.292 4.905 4.640 -0.044 0.000 0.225 30 D C 0.921 177.238 176.300 0.030 0.000 1.096 30 D CA 0.334 54.352 54.000 0.030 0.000 0.844 30 D CB -0.392 40.406 40.800 -0.003 0.000 0.925 30 D HN 0.401 nan 8.370 nan 0.000 0.513 31 G N -0.774 108.064 108.800 0.063 0.000 3.075 31 G HA2 0.441 4.374 3.960 -0.044 0.000 0.253 31 G HA3 0.441 4.374 3.960 -0.044 0.000 0.253 31 G C -0.461 174.486 174.900 0.079 0.000 1.353 31 G CA -0.828 44.262 45.100 -0.016 0.000 1.051 31 G HN 0.000 nan 8.290 nan 0.000 0.553 32 T N 1.544 116.030 114.554 -0.113 0.000 3.364 32 T HA 0.208 4.532 4.350 -0.044 0.000 0.323 32 T C 0.461 175.259 174.700 0.164 0.000 1.323 32 T CA -0.185 61.903 62.100 -0.021 0.000 1.073 32 T CB -0.496 68.291 68.868 -0.135 0.000 1.150 32 T HN 0.454 nan 8.240 nan 0.000 0.727 33 F N -0.249 119.772 119.950 0.118 0.000 2.727 33 F HA 0.535 5.036 4.527 -0.044 0.000 0.302 33 F C 1.099 176.973 175.800 0.124 0.000 1.097 33 F CA -1.203 56.863 58.000 0.109 0.000 1.330 33 F CB -0.349 38.678 39.000 0.046 0.000 1.084 33 F HN 0.366 nan 8.300 nan 0.000 0.578 34 G N 1.389 109.847 108.800 -0.570 0.000 2.699 34 G HA2 -0.003 3.930 3.960 -0.044 0.000 0.246 34 G HA3 -0.003 3.930 3.960 -0.044 0.000 0.246 34 G C -0.835 174.012 174.900 -0.087 0.000 1.219 34 G CA -0.527 44.333 45.100 -0.400 0.000 0.866 34 G HN 0.318 nan 8.290 nan 0.000 0.572 35 N N 0.725 119.401 118.700 -0.040 0.000 2.419 35 N HA 0.243 4.956 4.740 -0.044 0.000 0.264 35 N C -1.315 174.184 175.510 -0.018 0.000 1.031 35 N CA -2.261 50.782 53.050 -0.012 0.000 0.951 35 N CB 2.081 40.564 38.487 -0.007 0.000 1.101 35 N HN 0.039 nan 8.380 nan 0.000 0.488 36 P HA -0.048 nan 4.420 nan 0.000 0.225 36 P C 0.551 177.853 177.300 0.003 0.000 1.148 36 P CA 0.680 63.785 63.100 0.009 0.000 0.779 36 P CB 0.198 31.904 31.700 0.010 0.000 0.780 37 A N -0.462 122.339 122.820 -0.031 0.000 2.208 37 A HA 0.071 4.364 4.320 -0.044 0.000 0.209 37 A C 1.325 178.893 177.584 -0.027 0.000 1.161 37 A CA 0.275 52.298 52.037 -0.023 0.000 0.782 37 A CB -0.882 18.076 19.000 -0.071 0.000 0.816 37 A HN 0.096 nan 8.150 nan 0.000 0.477 38 S N 0.518 116.171 115.700 -0.078 0.000 3.065 38 S HA 0.188 4.632 4.470 -0.044 0.000 0.311 38 S C 1.065 175.508 174.600 -0.261 0.000 1.204 38 S CA -0.187 57.885 58.200 -0.213 0.000 1.040 38 S CB 0.209 63.216 63.200 -0.322 0.000 1.436 38 S HN 0.461 nan 8.310 nan 0.000 0.532 39 R N 1.931 122.383 120.500 -0.081 0.000 2.236 39 R HA -0.005 4.309 4.340 -0.044 0.000 0.208 39 R C 2.048 178.490 176.300 0.237 0.000 1.036 39 R CA 0.945 57.109 56.100 0.107 0.000 1.001 39 R CB -0.082 30.276 30.300 0.097 0.000 0.896 39 R HN 0.613 nan 8.270 nan 0.000 0.464 40 S N -0.372 115.313 115.700 -0.025 0.000 2.556 40 S HA 0.067 4.510 4.470 -0.044 0.000 0.216 40 S C 0.264 174.851 174.600 -0.021 0.000 0.970 40 S CA -0.504 57.754 58.200 0.097 0.000 0.912 40 S CB -0.392 62.851 63.200 0.072 0.000 0.790 40 S HN 0.466 nan 8.310 nan 0.000 0.504 41 H N -1.278 117.531 119.070 -0.434 0.000 3.008 41 H HA 0.495 5.024 4.556 -0.044 0.000 0.354 41 H C 0.262 174.527 175.328 -1.771 0.000 1.252 41 H CA -1.043 54.431 56.048 -0.956 0.000 1.117 41 H CB 1.124 30.681 29.762 -0.341 0.000 1.857 41 H HN -0.056 nan 8.280 nan 0.000 0.547 42 R N -0.002 119.738 120.500 -1.266 0.000 2.189 42 R HA 0.002 4.315 4.340 -0.044 0.000 0.218 42 R C 0.923 176.981 176.300 -0.403 0.000 1.074 42 R CA 0.977 56.555 56.100 -0.871 0.000 0.991 42 R CB -0.111 29.923 30.300 -0.443 0.000 0.883 42 R HN 0.427 nan 8.270 nan 0.000 0.457 43 F N -0.751 119.091 119.950 -0.179 0.000 2.134 43 F HA -0.059 4.441 4.527 -0.045 0.000 0.299 43 F C 2.473 178.188 175.800 -0.141 0.000 1.097 43 F CA 1.515 59.412 58.000 -0.171 0.000 1.264 43 F CB -0.743 38.078 39.000 -0.298 0.000 1.001 43 F HN 0.145 nan 8.300 nan 0.000 0.479 44 G N -0.410 108.406 108.800 0.026 0.000 2.404 44 G HA2 -0.201 3.732 3.960 -0.044 0.000 0.215 44 G HA3 -0.201 3.732 3.960 -0.044 0.000 0.215 44 G C 1.320 176.251 174.900 0.052 0.000 1.174 44 G CA 0.655 45.705 45.100 -0.083 0.000 0.780 44 G HN 0.263 nan 8.290 nan 0.000 0.537 45 W N 1.148 122.446 121.300 -0.003 0.000 2.338 45 W HA -0.042 4.591 4.660 -0.045 0.000 0.304 45 W C 2.647 179.170 176.519 0.007 0.000 1.212 45 W CA 0.969 58.311 57.345 -0.006 0.000 1.264 45 W CB -1.192 28.262 29.460 -0.009 0.000 1.142 45 W HN 0.347 nan 8.180 nan 0.000 0.512 46 Q N -0.299 119.617 119.800 0.194 0.000 2.230 46 Q HA -0.020 4.293 4.340 -0.044 0.000 0.202 46 Q C 2.416 178.505 176.000 0.149 0.000 0.963 46 Q CA 1.437 57.321 55.803 0.134 0.000 0.866 46 Q CB -0.401 28.365 28.738 0.046 0.000 0.931 46 Q HN 0.223 nan 8.270 nan 0.000 0.452 47 A N 1.372 124.266 122.820 0.123 0.000 1.897 47 A HA -0.214 4.079 4.320 -0.044 0.000 0.215 47 A C 1.927 179.566 177.584 0.093 0.000 1.181 47 A CA 1.414 53.529 52.037 0.129 0.000 0.620 47 A CB -0.426 18.621 19.000 0.078 0.000 0.821 47 A HN 0.409 nan 8.150 nan 0.000 0.443 48 E N 0.113 120.372 120.200 0.098 0.000 2.085 48 E HA -0.253 4.071 4.350 -0.044 0.000 0.194 48 E C 1.825 178.472 176.600 0.078 0.000 0.994 48 E CA 1.514 57.965 56.400 0.085 0.000 0.801 48 E CB -0.177 29.589 29.700 0.111 0.000 0.743 48 E HN 0.734 nan 8.360 nan 0.000 0.453 49 E N 0.073 120.332 120.200 0.099 0.000 2.085 49 E HA -0.221 4.103 4.350 -0.044 0.000 0.194 49 E C 2.040 178.680 176.600 0.067 0.000 0.994 49 E CA 1.093 57.544 56.400 0.084 0.000 0.801 49 E CB -0.174 29.586 29.700 0.100 0.000 0.743 49 E HN 0.401 nan 8.360 nan 0.000 0.453 50 A N 0.735 123.600 122.820 0.075 0.000 1.933 50 A HA -0.134 4.160 4.320 -0.044 0.000 0.218 50 A C 2.472 179.997 177.584 -0.099 0.000 1.175 50 A CA 1.068 53.094 52.037 -0.019 0.000 0.628 50 A CB -0.540 18.412 19.000 -0.080 0.000 0.814 50 A HN 0.119 nan 8.150 nan 0.000 0.444 51 V N 0.364 120.240 119.914 -0.064 0.000 2.295 51 V HA -0.255 3.838 4.120 -0.044 0.000 0.246 51 V C 2.336 178.462 176.094 0.054 0.000 1.049 51 V CA 2.487 64.757 62.300 -0.050 0.000 1.024 51 V CB -0.768 31.040 31.823 -0.026 0.000 0.648 51 V HN 0.669 nan 8.190 nan 0.000 0.447 52 D N -0.150 120.284 120.400 0.056 0.000 2.144 52 D HA -0.140 4.473 4.640 -0.044 0.000 0.199 52 D C 1.954 178.285 176.300 0.052 0.000 0.984 52 D CA 1.265 55.304 54.000 0.065 0.000 0.834 52 D CB -0.147 40.683 40.800 0.050 0.000 0.955 52 D HN 0.437 nan 8.370 nan 0.000 0.465 53 I N 0.346 120.937 120.570 0.034 0.000 2.226 53 I HA -0.259 3.884 4.170 -0.044 0.000 0.245 53 I C 2.440 178.572 176.117 0.025 0.000 1.100 53 I CA 1.145 62.461 61.300 0.027 0.000 1.374 53 I CB -0.275 37.740 38.000 0.025 0.000 1.057 53 I HN 0.033 nan 8.210 nan 0.000 0.413 54 A N 0.469 123.297 122.820 0.013 0.000 1.902 54 A HA -0.244 4.050 4.320 -0.044 0.000 0.217 54 A C 2.450 180.099 177.584 0.109 0.000 1.181 54 A CA 1.666 53.719 52.037 0.027 0.000 0.623 54 A CB -0.648 18.326 19.000 -0.044 0.000 0.818 54 A HN 0.321 nan 8.150 nan 0.000 0.443 55 R N -0.266 120.346 120.500 0.187 0.000 2.096 55 R HA -0.132 4.182 4.340 -0.044 0.000 0.235 55 R C 1.880 178.190 176.300 0.017 0.000 1.127 55 R CA 1.556 57.730 56.100 0.123 0.000 0.968 55 R CB -0.299 30.072 30.300 0.118 0.000 0.861 55 R HN 0.602 nan 8.270 nan 0.000 0.440 56 N N 0.447 119.165 118.700 0.030 0.000 2.188 56 N HA -0.158 4.555 4.740 -0.044 0.000 0.184 56 N C 1.697 177.216 175.510 0.015 0.000 1.018 56 N CA 1.222 54.282 53.050 0.017 0.000 0.858 56 N CB -0.031 38.469 38.487 0.021 0.000 0.989 56 N HN 0.419 nan 8.380 nan 0.000 0.426 57 Q N 0.609 120.423 119.800 0.023 0.000 2.084 57 Q HA -0.058 4.256 4.340 -0.044 0.000 0.202 57 Q C 2.122 178.144 176.000 0.037 0.000 0.978 57 Q CA 1.032 56.856 55.803 0.035 0.000 0.844 57 Q CB -0.054 28.713 28.738 0.047 0.000 0.898 57 Q HN 0.384 nan 8.270 nan 0.000 0.426 58 I N 0.647 121.197 120.570 -0.033 0.000 2.202 58 I HA -0.268 3.875 4.170 -0.044 0.000 0.242 58 I C 2.435 178.511 176.117 -0.068 0.000 1.091 58 I CA 1.045 62.261 61.300 -0.140 0.000 1.368 58 I CB -0.415 37.369 38.000 -0.360 0.000 1.058 58 I HN 0.159 nan 8.210 nan 0.000 0.410 59 A N 0.343 123.135 122.820 -0.047 0.000 1.940 59 A HA -0.252 4.042 4.320 -0.044 0.000 0.219 59 A C 1.913 179.490 177.584 -0.012 0.000 1.176 59 A CA 2.180 54.208 52.037 -0.014 0.000 0.631 59 A CB -0.630 18.374 19.000 0.006 0.000 0.814 59 A HN 0.357 nan 8.150 nan 0.000 0.446 60 D N -0.327 120.072 120.400 -0.002 0.000 2.144 60 D HA -0.104 4.509 4.640 -0.044 0.000 0.200 60 D C 1.856 178.150 176.300 -0.010 0.000 0.978 60 D CA 0.592 54.591 54.000 -0.000 0.000 0.833 60 D CB -0.315 40.491 40.800 0.010 0.000 0.961 60 D HN 0.390 nan 8.370 nan 0.000 0.470 61 L N 0.729 121.952 121.223 -0.000 0.000 2.046 61 L HA -0.120 4.194 4.340 -0.044 0.000 0.208 61 L C 1.883 178.710 176.870 -0.071 0.000 1.077 61 L CA 1.294 56.117 54.840 -0.029 0.000 0.747 61 L CB 0.025 42.079 42.059 -0.010 0.000 0.896 61 L HN 0.044 nan 8.230 nan 0.000 0.432 62 V N -3.795 116.064 119.914 -0.092 0.000 3.542 62 V HA 0.432 4.525 4.120 -0.044 0.000 0.296 62 V C 1.128 177.156 176.094 -0.109 0.000 1.364 62 V CA 0.344 62.569 62.300 -0.126 0.000 1.118 62 V CB -0.322 31.380 31.823 -0.201 0.000 0.972 62 V HN 0.521 nan 8.190 nan 0.000 0.430 63 G N -0.001 108.759 108.800 -0.067 0.000 2.176 63 G HA2 -0.003 3.930 3.960 -0.044 0.000 0.252 63 G HA3 -0.003 3.930 3.960 -0.044 0.000 0.252 63 G C 0.236 175.115 174.900 -0.035 0.000 1.024 63 G CA 0.441 45.511 45.100 -0.049 0.000 0.755 63 G HN 1.610 nan 8.290 nan 0.000 0.507 64 A N -0.852 121.961 122.820 -0.010 0.000 2.288 64 A HA 0.736 5.029 4.320 -0.044 0.000 0.328 64 A C 0.038 177.670 177.584 0.079 0.000 1.123 64 A CA -0.103 51.981 52.037 0.078 0.000 0.861 64 A CB 1.017 20.123 19.000 0.178 0.000 1.272 64 A HN 0.306 nan 8.150 nan 0.000 0.490 65 D N 0.245 120.709 120.400 0.107 0.000 2.256 65 D HA 0.250 4.864 4.640 -0.044 0.000 0.250 65 D C -1.483 174.843 176.300 0.044 0.000 1.093 65 D CA -1.580 52.453 54.000 0.056 0.000 0.882 65 D CB 1.436 42.263 40.800 0.045 0.000 1.185 65 D HN 0.151 nan 8.370 nan 0.000 0.437 66 P HA -0.145 nan 4.420 nan 0.000 0.217 66 P C 1.000 178.277 177.300 -0.038 0.000 1.148 66 P CA 0.901 63.992 63.100 -0.014 0.000 0.828 66 P CB 0.286 31.981 31.700 -0.008 0.000 0.783 67 R N 0.078 120.562 120.500 -0.027 0.000 2.293 67 R HA -0.076 4.238 4.340 -0.044 0.000 0.219 67 R C 1.913 178.167 176.300 -0.076 0.000 1.091 67 R CA 0.893 56.966 56.100 -0.045 0.000 1.004 67 R CB -0.348 29.932 30.300 -0.032 0.000 0.865 67 R HN 0.411 nan 8.270 nan 0.000 0.469 68 E N -0.010 120.152 120.200 -0.064 0.000 2.474 68 E HA 0.044 4.367 4.350 -0.044 0.000 0.194 68 E C -0.150 176.376 176.600 -0.124 0.000 1.041 68 E CA 0.049 56.367 56.400 -0.135 0.000 0.874 68 E CB 0.465 30.102 29.700 -0.104 0.000 0.914 68 E HN 0.107 nan 8.360 nan 0.000 0.498 69 I N 2.361 122.871 120.570 -0.100 0.000 2.301 69 I HA 0.134 4.277 4.170 -0.044 0.000 0.292 69 I C -0.106 175.822 176.117 -0.315 0.000 1.046 69 I CA -0.440 60.758 61.300 -0.171 0.000 1.282 69 I CB 0.976 38.834 38.000 -0.236 0.000 1.409 69 I HN -0.247 nan 8.210 nan 0.000 0.484 70 V N 7.718 127.474 119.914 -0.263 0.000 2.370 70 V HA 0.346 4.440 4.120 -0.044 0.000 0.283 70 V C 0.091 176.055 176.094 -0.217 0.000 1.023 70 V CA -0.614 61.555 62.300 -0.218 0.000 0.857 70 V CB 1.163 32.905 31.823 -0.135 0.000 0.985 70 V HN 0.353 nan 8.190 nan 0.000 0.443 71 F N 3.824 123.766 119.950 -0.014 0.000 2.429 71 F HA 0.500 5.001 4.527 -0.044 0.000 0.348 71 F C 1.057 176.844 175.800 -0.021 0.000 1.109 71 F CA 0.257 58.246 58.000 -0.018 0.000 1.232 71 F CB 1.453 40.435 39.000 -0.031 0.000 1.157 71 F HN 0.641 nan 8.300 nan 0.000 0.564 72 T N -2.425 112.252 114.554 0.205 0.000 2.654 72 T HA 0.276 4.600 4.350 -0.044 0.000 0.289 72 T C 0.533 175.285 174.700 0.087 0.000 1.062 72 T CA -0.143 62.016 62.100 0.099 0.000 1.041 72 T CB 1.179 70.074 68.868 0.045 0.000 1.417 72 T HN 0.433 nan 8.240 nan 0.000 0.510 73 S N -1.085 114.646 115.700 0.051 0.000 2.593 73 S HA 0.577 5.021 4.470 -0.044 0.000 0.217 73 S C 1.064 175.693 174.600 0.048 0.000 0.966 73 S CA 0.222 58.444 58.200 0.036 0.000 0.914 73 S CB -0.740 62.474 63.200 0.023 0.000 0.776 73 S HN 1.811 nan 8.310 nan 0.000 0.523 74 G N -0.486 108.355 108.800 0.067 0.000 2.352 74 G HA2 0.452 4.386 3.960 -0.044 0.000 0.302 74 G HA3 0.452 4.386 3.960 -0.044 0.000 0.302 74 G C 0.302 175.241 174.900 0.066 0.000 1.370 74 G CA -0.302 44.852 45.100 0.089 0.000 0.918 74 G HN 0.592 nan 8.290 nan 0.000 0.610 75 A N -0.776 122.085 122.820 0.067 0.000 2.067 75 A HA 0.196 4.489 4.320 -0.044 0.000 0.219 75 A C 2.422 179.997 177.584 -0.014 0.000 1.158 75 A CA 2.841 54.886 52.037 0.015 0.000 0.661 75 A CB -0.794 18.202 19.000 -0.007 0.000 0.801 75 A HN 1.089 nan 8.150 nan 0.000 0.452 76 T N -0.355 114.199 114.554 -0.000 0.000 2.674 76 T HA -0.176 4.148 4.350 -0.044 0.000 0.265 76 T C 1.868 176.574 174.700 0.011 0.000 1.039 76 T CA 1.593 63.702 62.100 0.015 0.000 1.150 76 T CB -0.224 68.674 68.868 0.051 0.000 0.864 76 T HN 0.737 nan 8.240 nan 0.000 0.427 77 E N 0.778 120.985 120.200 0.012 0.000 2.058 77 E HA -0.150 4.173 4.350 -0.044 0.000 0.194 77 E C 2.335 178.918 176.600 -0.029 0.000 0.997 77 E CA 1.438 57.836 56.400 -0.003 0.000 0.801 77 E CB -0.100 29.604 29.700 0.007 0.000 0.746 77 E HN 0.368 nan 8.360 nan 0.000 0.450 78 S N 1.048 116.731 115.700 -0.030 0.000 2.370 78 S HA -0.181 4.262 4.470 -0.044 0.000 0.226 78 S C 1.489 176.031 174.600 -0.095 0.000 1.033 78 S CA 1.395 59.555 58.200 -0.067 0.000 1.011 78 S CB -0.381 62.773 63.200 -0.078 0.000 0.852 78 S HN 0.354 nan 8.310 nan 0.000 0.457 79 D N 1.413 121.781 120.400 -0.053 0.000 2.097 79 D HA -0.058 4.556 4.640 -0.044 0.000 0.195 79 D C 1.799 178.014 176.300 -0.142 0.000 0.989 79 D CA 1.036 54.992 54.000 -0.073 0.000 0.827 79 D CB -0.714 40.109 40.800 0.039 0.000 0.966 79 D HN 0.289 nan 8.370 nan 0.000 0.456 80 N N 0.475 119.129 118.700 -0.077 0.000 2.069 80 N HA -0.103 4.610 4.740 -0.044 0.000 0.191 80 N C 1.863 177.306 175.510 -0.111 0.000 1.031 80 N CA 0.431 53.436 53.050 -0.076 0.000 0.852 80 N CB -0.298 38.167 38.487 -0.037 0.000 1.018 80 N HN 0.120 nan 8.380 nan 0.000 0.423 81 L N 0.146 121.301 121.223 -0.113 0.000 2.017 81 L HA -0.140 4.173 4.340 -0.044 0.000 0.208 81 L C 2.070 178.840 176.870 -0.166 0.000 1.073 81 L CA 1.356 56.123 54.840 -0.121 0.000 0.745 81 L CB -0.482 41.512 42.059 -0.107 0.000 0.894 81 L HN 0.223 nan 8.230 nan 0.000 0.432 82 A N 0.174 122.845 122.820 -0.250 0.000 1.877 82 A HA -0.221 4.072 4.320 -0.044 0.000 0.216 82 A C 2.065 179.470 177.584 -0.298 0.000 1.186 82 A CA 1.843 53.680 52.037 -0.334 0.000 0.620 82 A CB -0.628 17.967 19.000 -0.675 0.000 0.822 82 A HN 0.463 nan 8.150 nan 0.000 0.443 83 I N -0.903 119.470 120.570 -0.328 0.000 2.235 83 I HA -0.194 3.950 4.170 -0.044 0.000 0.241 83 I C 2.446 178.446 176.117 -0.196 0.000 1.085 83 I CA 1.428 62.584 61.300 -0.241 0.000 1.378 83 I CB -0.250 37.623 38.000 -0.211 0.000 1.076 83 I HN 0.233 nan 8.210 nan 0.000 0.415 84 K N 0.820 121.116 120.400 -0.173 0.000 2.097 84 K HA -0.053 4.241 4.320 -0.044 0.000 0.205 84 K C 2.155 178.696 176.600 -0.099 0.000 1.050 84 K CA 1.329 57.523 56.287 -0.155 0.000 0.938 84 K CB -0.404 32.034 32.500 -0.102 0.000 0.718 84 K HN 0.407 nan 8.250 nan 0.000 0.442 85 G N 1.176 109.925 108.800 -0.085 0.000 2.404 85 G HA2 -0.234 3.700 3.960 -0.044 0.000 0.215 85 G HA3 -0.234 3.700 3.960 -0.044 0.000 0.215 85 G C 1.621 176.527 174.900 0.010 0.000 1.174 85 G CA 0.871 45.945 45.100 -0.043 0.000 0.780 85 G HN 0.338 nan 8.290 nan 0.000 0.537 86 A N 1.029 123.854 122.820 0.009 0.000 1.929 86 A HA 0.397 4.690 4.320 -0.044 0.000 0.216 86 A C 2.782 180.501 177.584 0.225 0.000 1.176 86 A CA 1.976 54.113 52.037 0.167 0.000 0.628 86 A CB -0.688 18.396 19.000 0.140 0.000 0.816 86 A HN 0.700 nan 8.150 nan 0.000 0.444 87 A N 0.378 123.210 122.820 0.022 0.000 1.902 87 A HA -0.188 4.106 4.320 -0.044 0.000 0.217 87 A C 1.986 179.643 177.584 0.122 0.000 1.181 87 A CA 1.639 53.636 52.037 -0.067 0.000 0.623 87 A CB -0.606 18.017 19.000 -0.627 0.000 0.818 87 A HN 0.578 nan 8.150 nan 0.000 0.443 88 N N -1.321 117.424 118.700 0.075 0.000 2.142 88 N HA -0.108 4.606 4.740 -0.044 0.000 0.186 88 N C 1.579 177.150 175.510 0.102 0.000 1.023 88 N CA 1.380 54.523 53.050 0.154 0.000 0.852 88 N CB -0.396 38.147 38.487 0.094 0.000 0.998 88 N HN 0.528 nan 8.380 nan 0.000 0.424 89 F N 0.745 120.649 119.950 -0.078 0.000 2.134 89 F HA -0.170 4.330 4.527 -0.045 0.000 0.299 89 F C 1.262 176.869 175.800 -0.322 0.000 1.097 89 F CA 1.435 59.270 58.000 -0.274 0.000 1.264 89 F CB -0.092 38.600 39.000 -0.513 0.000 1.001 89 F HN 0.028 nan 8.300 nan 0.000 0.479 90 Y N 0.107 120.554 120.300 0.246 0.000 2.485 90 Y HA 0.052 4.577 4.550 -0.043 0.000 0.260 90 Y C 2.096 178.072 175.900 0.128 0.000 1.173 90 Y CA 0.054 58.264 58.100 0.185 0.000 1.252 90 Y CB -0.569 38.017 38.460 0.210 0.000 1.123 90 Y HN 0.230 nan 8.280 nan 0.000 0.524 91 Q N 0.489 120.432 119.800 0.238 0.000 2.291 91 Q HA -0.196 4.117 4.340 -0.044 0.000 0.206 91 Q C 1.402 177.450 176.000 0.080 0.000 0.976 91 Q CA 1.438 57.370 55.803 0.215 0.000 0.875 91 Q CB -0.202 28.668 28.738 0.221 0.000 0.927 91 Q HN 0.326 nan 8.270 nan 0.000 0.450 92 K N 0.805 121.230 120.400 0.042 0.000 2.283 92 K HA -0.031 4.263 4.320 -0.044 0.000 0.202 92 K C 1.752 178.378 176.600 0.043 0.000 1.048 92 K CA 1.077 57.372 56.287 0.012 0.000 0.948 92 K CB 0.187 32.673 32.500 -0.023 0.000 0.742 92 K HN 0.216 nan 8.250 nan 0.000 0.458 93 K N -0.394 120.065 120.400 0.097 0.000 2.296 93 K HA 0.040 4.334 4.320 -0.044 0.000 0.200 93 K C 0.636 177.286 176.600 0.084 0.000 1.048 93 K CA 0.600 56.946 56.287 0.099 0.000 0.966 93 K CB 0.564 33.151 32.500 0.144 0.000 0.754 93 K HN 0.208 nan 8.250 nan 0.000 0.466 94 G N 0.343 109.201 108.800 0.097 0.000 2.340 94 G HA2 0.093 4.026 3.960 -0.044 0.000 0.300 94 G HA3 0.093 4.026 3.960 -0.044 0.000 0.300 94 G C -1.164 173.816 174.900 0.133 0.000 1.488 94 G CA -0.793 44.363 45.100 0.092 0.000 0.878 94 G HN -0.048 nan 8.290 nan 0.000 0.618 95 K N -0.095 120.375 120.400 0.117 0.000 2.592 95 K HA 0.139 4.433 4.320 -0.044 0.000 0.203 95 K C -0.027 176.757 176.600 0.307 0.000 1.070 95 K CA -0.441 55.941 56.287 0.158 0.000 1.062 95 K CB 0.726 33.101 32.500 -0.207 0.000 0.814 95 K HN 0.582 nan 8.250 nan 0.000 0.502 96 H N 1.059 120.211 119.070 0.137 0.000 2.488 96 H HA 0.376 4.905 4.556 -0.046 0.000 0.322 96 H C -0.976 174.396 175.328 0.073 0.000 1.078 96 H CA -0.409 55.692 56.048 0.089 0.000 1.260 96 H CB 0.681 30.466 29.762 0.039 0.000 1.425 96 H HN 0.015 nan 8.280 nan 0.000 0.471 97 I N 6.618 126.953 120.570 -0.392 0.000 2.509 97 I HA 0.276 4.419 4.170 -0.044 0.000 0.293 97 I C -0.362 175.426 176.117 -0.548 0.000 1.020 97 I CA -0.751 60.331 61.300 -0.363 0.000 1.088 97 I CB 2.296 40.177 38.000 -0.199 0.000 1.267 97 I HN 0.451 nan 8.210 nan 0.000 0.430 98 I N 4.549 124.894 120.570 -0.375 0.000 2.406 98 I HA 0.474 4.618 4.170 -0.044 0.000 0.290 98 I C 0.034 176.060 176.117 -0.152 0.000 0.999 98 I CA -0.098 61.039 61.300 -0.272 0.000 1.124 98 I CB 2.121 40.017 38.000 -0.173 0.000 1.289 98 I HN 0.572 nan 8.210 nan 0.000 0.441 99 T N 2.900 117.366 114.554 -0.147 0.000 2.626 99 T HA 0.479 4.802 4.350 -0.044 0.000 0.279 99 T C -1.127 173.602 174.700 0.049 0.000 0.983 99 T CA -0.414 61.670 62.100 -0.026 0.000 1.059 99 T CB 1.938 70.805 68.868 -0.001 0.000 1.396 99 T HN 0.520 nan 8.240 nan 0.000 0.519 100 S N -0.342 115.433 115.700 0.125 0.000 2.503 100 S HA 0.444 4.888 4.470 -0.044 0.000 0.301 100 S C 0.757 175.487 174.600 0.217 0.000 1.087 100 S CA -0.588 57.700 58.200 0.147 0.000 1.042 100 S CB 1.365 64.630 63.200 0.109 0.000 1.043 100 S HN 0.682 nan 8.310 nan 0.000 0.489 101 K N 1.361 121.879 120.400 0.195 0.000 2.281 101 K HA -0.069 4.225 4.320 -0.044 0.000 0.203 101 K C 1.432 178.158 176.600 0.209 0.000 1.046 101 K CA 1.739 58.132 56.287 0.177 0.000 0.938 101 K CB -0.276 32.295 32.500 0.118 0.000 0.737 101 K HN 0.835 nan 8.250 nan 0.000 0.458 102 T N -1.465 113.185 114.554 0.161 0.000 3.086 102 T HA 0.104 4.427 4.350 -0.044 0.000 0.250 102 T C 0.394 175.187 174.700 0.154 0.000 1.074 102 T CA -0.393 61.778 62.100 0.117 0.000 0.988 102 T CB 0.178 69.061 68.868 0.025 0.000 0.988 102 T HN -0.088 nan 8.240 nan 0.000 0.530 103 E N 2.099 122.423 120.200 0.206 0.000 2.438 103 E HA 0.047 4.371 4.350 -0.044 0.000 0.261 103 E C 0.007 176.773 176.600 0.276 0.000 1.103 103 E CA 0.108 56.635 56.400 0.211 0.000 0.959 103 E CB 0.310 30.132 29.700 0.204 0.000 0.958 103 E HN 0.595 nan 8.360 nan 0.000 0.447 104 H N 1.531 120.699 119.070 0.163 0.000 2.929 104 H HA -0.041 4.487 4.556 -0.046 0.000 0.358 104 H C 1.210 176.637 175.328 0.165 0.000 1.111 104 H CA 0.364 56.517 56.048 0.176 0.000 1.409 104 H CB 0.726 30.557 29.762 0.114 0.000 1.373 104 H HN 0.204 nan 8.280 nan 0.000 0.610 105 K N 3.425 123.762 120.400 -0.105 0.000 2.211 105 K HA -0.146 4.148 4.320 -0.044 0.000 0.204 105 K C 2.018 178.700 176.600 0.137 0.000 1.047 105 K CA 1.077 57.341 56.287 -0.039 0.000 0.935 105 K CB -0.410 32.004 32.500 -0.142 0.000 0.728 105 K HN 0.704 nan 8.250 nan 0.000 0.452 106 A N 0.936 123.999 122.820 0.405 0.000 1.978 106 A HA -0.120 4.173 4.320 -0.044 0.000 0.220 106 A C 2.440 180.115 177.584 0.151 0.000 1.170 106 A CA 1.506 53.693 52.037 0.249 0.000 0.636 106 A CB -0.375 18.752 19.000 0.211 0.000 0.810 106 A HN 0.079 nan 8.150 nan 0.000 0.448 107 V N -0.339 119.684 119.914 0.182 0.000 2.379 107 V HA -0.124 3.970 4.120 -0.044 0.000 0.243 107 V C 2.499 178.668 176.094 0.126 0.000 1.035 107 V CA 1.470 63.854 62.300 0.141 0.000 1.035 107 V CB -0.608 31.323 31.823 0.180 0.000 0.673 107 V HN 0.547 nan 8.190 nan 0.000 0.457 108 L N -0.136 121.165 121.223 0.129 0.000 2.027 108 L HA -0.162 4.151 4.340 -0.044 0.000 0.206 108 L C 2.332 179.243 176.870 0.067 0.000 1.074 108 L CA 1.604 56.516 54.840 0.119 0.000 0.745 108 L CB -0.724 41.328 42.059 -0.011 0.000 0.898 108 L HN 0.326 nan 8.230 nan 0.000 0.433 109 D N -0.680 119.731 120.400 0.017 0.000 2.178 109 D HA -0.125 4.488 4.640 -0.044 0.000 0.202 109 D C 2.181 178.498 176.300 0.029 0.000 0.974 109 D CA 1.268 55.271 54.000 0.005 0.000 0.841 109 D CB -0.112 40.682 40.800 -0.009 0.000 0.953 109 D HN 0.214 nan 8.370 nan 0.000 0.478 110 T N 0.028 114.603 114.554 0.035 0.000 2.684 110 T HA -0.159 4.164 4.350 -0.044 0.000 0.267 110 T C 2.227 176.932 174.700 0.008 0.000 1.036 110 T CA 1.061 63.167 62.100 0.010 0.000 1.148 110 T CB -0.491 68.372 68.868 -0.009 0.000 0.863 110 T HN 0.244 nan 8.240 nan 0.000 0.436 111 C N 0.956 120.283 119.300 0.046 0.000 2.429 111 C HA 0.013 4.447 4.460 -0.044 0.000 0.277 111 C C 2.845 177.909 174.990 0.123 0.000 1.262 111 C CA 0.425 59.477 59.018 0.057 0.000 1.733 111 C CB -0.981 26.811 27.740 0.088 0.000 2.010 111 C HN 0.537 nan 8.230 nan 0.000 0.483 112 R N 0.855 121.445 120.500 0.151 0.000 2.081 112 R HA -0.212 4.102 4.340 -0.044 0.000 0.235 112 R C 2.253 178.601 176.300 0.080 0.000 1.131 112 R CA 1.983 58.156 56.100 0.121 0.000 0.960 112 R CB -0.378 29.955 30.300 0.055 0.000 0.856 112 R HN 0.500 nan 8.270 nan 0.000 0.436 113 Q N 0.797 120.628 119.800 0.053 0.000 2.084 113 Q HA -0.108 4.206 4.340 -0.044 0.000 0.202 113 Q C 1.986 178.027 176.000 0.067 0.000 0.978 113 Q CA 1.699 57.530 55.803 0.047 0.000 0.844 113 Q CB -0.265 28.489 28.738 0.026 0.000 0.898 113 Q HN 0.483 nan 8.270 nan 0.000 0.426 114 L N 0.061 121.311 121.223 0.045 0.000 2.141 114 L HA -0.134 4.180 4.340 -0.044 0.000 0.209 114 L C 2.280 179.292 176.870 0.237 0.000 1.094 114 L CA 1.239 56.122 54.840 0.071 0.000 0.763 114 L CB -0.401 41.543 42.059 -0.192 0.000 0.908 114 L HN 0.324 nan 8.230 nan 0.000 0.437 115 E N 0.060 120.362 120.200 0.170 0.000 2.085 115 E HA -0.226 4.097 4.350 -0.044 0.000 0.194 115 E C 2.311 178.994 176.600 0.138 0.000 0.994 115 E CA 1.014 57.516 56.400 0.170 0.000 0.801 115 E CB -0.024 29.769 29.700 0.154 0.000 0.743 115 E HN 0.426 nan 8.360 nan 0.000 0.453 116 R N 0.719 121.288 120.500 0.114 0.000 2.120 116 R HA -0.134 4.180 4.340 -0.044 0.000 0.234 116 R C 1.638 177.995 176.300 0.096 0.000 1.123 116 R CA 1.040 57.191 56.100 0.086 0.000 0.975 116 R CB -0.172 30.168 30.300 0.067 0.000 0.866 116 R HN 0.277 nan 8.270 nan 0.000 0.446 117 E N -0.616 119.674 120.200 0.151 0.000 2.489 117 E HA 0.060 4.383 4.350 -0.044 0.000 0.193 117 E C 0.678 177.343 176.600 0.110 0.000 1.057 117 E CA 0.307 56.807 56.400 0.167 0.000 0.866 117 E CB 0.607 30.464 29.700 0.263 0.000 0.916 117 E HN 0.551 nan 8.360 nan 0.000 0.500 118 G N 0.735 109.587 108.800 0.087 0.000 2.179 118 G HA2 -0.245 3.689 3.960 -0.044 0.000 0.220 118 G HA3 -0.245 3.689 3.960 -0.044 0.000 0.220 118 G C -0.043 174.789 174.900 -0.113 0.000 0.990 118 G CA -0.564 44.511 45.100 -0.042 0.000 0.646 118 G HN 0.165 nan 8.290 nan 0.000 0.517 119 F N 1.125 121.093 119.950 0.031 0.000 2.382 119 F HA 0.567 5.067 4.527 -0.045 0.000 0.331 119 F C 0.933 176.758 175.800 0.042 0.000 1.121 119 F CA -0.228 57.792 58.000 0.034 0.000 1.183 119 F CB 0.962 39.975 39.000 0.021 0.000 1.207 119 F HN 0.071 nan 8.300 nan 0.000 0.555 120 E N 1.656 122.000 120.200 0.241 0.000 2.156 120 E HA 0.500 4.824 4.350 -0.044 0.000 0.279 120 E C -1.686 175.007 176.600 0.155 0.000 0.965 120 E CA -0.532 55.987 56.400 0.199 0.000 0.789 120 E CB 1.382 31.212 29.700 0.216 0.000 1.098 120 E HN 0.391 nan 8.360 nan 0.000 0.397 121 V N 3.982 123.921 119.914 0.042 0.000 2.448 121 V HA 0.273 4.366 4.120 -0.044 0.000 0.295 121 V C -0.159 175.801 176.094 -0.224 0.000 1.025 121 V CA -0.753 61.415 62.300 -0.220 0.000 0.859 121 V CB 1.885 33.450 31.823 -0.430 0.000 0.988 121 V HN 0.718 nan 8.190 nan 0.000 0.431 122 T N 5.057 119.473 114.554 -0.230 0.000 2.744 122 T HA 0.507 4.831 4.350 -0.044 0.000 0.291 122 T C -0.767 173.791 174.700 -0.237 0.000 0.957 122 T CA 0.015 62.061 62.100 -0.089 0.000 1.002 122 T CB 0.159 69.077 68.868 0.082 0.000 0.919 122 T HN 0.441 nan 8.240 nan 0.000 0.468 123 Y N 3.182 123.507 120.300 0.042 0.000 2.417 123 Y HA 0.405 4.926 4.550 -0.048 0.000 0.336 123 Y C 0.438 176.359 175.900 0.036 0.000 0.961 123 Y CA -1.052 57.069 58.100 0.034 0.000 1.215 123 Y CB 0.261 38.740 38.460 0.032 0.000 1.120 123 Y HN 0.432 nan 8.280 nan 0.000 0.499 124 L N 3.654 124.961 121.223 0.139 0.000 2.416 124 L HA 0.426 4.739 4.340 -0.044 0.000 0.272 124 L C 0.661 177.588 176.870 0.094 0.000 1.161 124 L CA -0.590 54.306 54.840 0.094 0.000 0.845 124 L CB 0.629 42.721 42.059 0.054 0.000 1.119 124 L HN 0.671 nan 8.230 nan 0.000 0.464 125 A N 5.995 128.857 122.820 0.071 0.000 2.401 125 A HA 0.580 4.873 4.320 -0.044 0.000 0.259 125 A C -2.051 175.554 177.584 0.035 0.000 1.103 125 A CA -1.113 50.956 52.037 0.052 0.000 0.789 125 A CB -0.150 18.874 19.000 0.039 0.000 1.035 125 A HN 0.514 nan 8.150 nan 0.000 0.491 126 P HA 0.243 nan 4.420 nan 0.000 0.282 126 P C -0.522 176.780 177.300 0.003 0.000 1.287 126 P CA -0.417 62.691 63.100 0.013 0.000 0.792 126 P CB 0.562 32.267 31.700 0.008 0.000 1.163 127 Q N -0.735 119.063 119.800 -0.004 0.000 2.396 127 Q HA 0.148 4.461 4.340 -0.044 0.000 0.221 127 Q C 1.422 177.415 176.000 -0.012 0.000 1.025 127 Q CA -0.402 55.397 55.803 -0.006 0.000 0.946 127 Q CB 0.313 29.047 28.738 -0.007 0.000 1.224 127 Q HN 0.233 nan 8.270 nan 0.000 0.539 128 R N 1.598 122.091 120.500 -0.012 0.000 2.211 128 R HA -0.190 4.123 4.340 -0.044 0.000 0.240 128 R C 1.054 177.340 176.300 -0.025 0.000 1.144 128 R CA 2.146 58.233 56.100 -0.021 0.000 0.992 128 R CB -0.342 29.947 30.300 -0.019 0.000 0.869 128 R HN 0.715 nan 8.270 nan 0.000 0.462 129 N N -1.148 117.543 118.700 -0.015 0.000 2.398 129 N HA 0.098 4.811 4.740 -0.044 0.000 0.188 129 N C 0.985 176.481 175.510 -0.022 0.000 1.122 129 N CA 0.846 53.886 53.050 -0.017 0.000 0.866 129 N CB 0.205 38.694 38.487 0.003 0.000 0.970 129 N HN 0.331 nan 8.380 nan 0.000 0.462 130 G N -0.088 108.699 108.800 -0.023 0.000 2.195 130 G HA2 -0.216 3.718 3.960 -0.044 0.000 0.246 130 G HA3 -0.216 3.718 3.960 -0.044 0.000 0.246 130 G C -0.179 174.714 174.900 -0.013 0.000 0.984 130 G CA 0.112 45.200 45.100 -0.021 0.000 0.633 130 G HN 0.283 nan 8.290 nan 0.000 0.525 131 I N 2.375 122.935 120.570 -0.017 0.000 2.474 131 I HA 0.278 4.421 4.170 -0.044 0.000 0.287 131 I C 0.966 177.070 176.117 -0.023 0.000 1.048 131 I CA -0.824 60.458 61.300 -0.030 0.000 1.383 131 I CB 0.777 38.738 38.000 -0.064 0.000 1.412 131 I HN -0.046 nan 8.210 nan 0.000 0.531 132 I N 4.680 125.238 120.570 -0.020 0.000 2.496 132 I HA 0.035 4.179 4.170 -0.044 0.000 0.285 132 I C 0.519 176.619 176.117 -0.028 0.000 1.080 132 I CA -0.175 61.117 61.300 -0.013 0.000 1.404 132 I CB 0.370 38.368 38.000 -0.004 0.000 1.403 132 I HN 0.469 nan 8.210 nan 0.000 0.539 133 D N 6.362 126.750 120.400 -0.020 0.000 2.339 133 D HA 0.109 4.722 4.640 -0.044 0.000 0.256 133 D C 1.085 177.369 176.300 -0.027 0.000 1.214 133 D CA -0.083 53.903 54.000 -0.023 0.000 0.877 133 D CB 0.920 41.712 40.800 -0.013 0.000 1.111 133 D HN 0.394 nan 8.370 nan 0.000 0.478 134 L N 3.562 124.762 121.223 -0.037 0.000 2.275 134 L HA -0.111 4.202 4.340 -0.044 0.000 0.215 134 L C 2.245 179.094 176.870 -0.036 0.000 1.119 134 L CA 0.729 55.542 54.840 -0.045 0.000 0.790 134 L CB -0.136 41.890 42.059 -0.055 0.000 0.919 134 L HN 0.358 nan 8.230 nan 0.000 0.443 135 K N 0.312 120.697 120.400 -0.026 0.000 2.097 135 K HA -0.174 4.119 4.320 -0.044 0.000 0.205 135 K C 1.917 178.509 176.600 -0.013 0.000 1.050 135 K CA 1.326 57.602 56.287 -0.018 0.000 0.938 135 K CB -0.009 32.483 32.500 -0.013 0.000 0.718 135 K HN 0.347 nan 8.250 nan 0.000 0.442 136 E N 0.614 120.809 120.200 -0.009 0.000 2.152 136 E HA -0.146 4.178 4.350 -0.044 0.000 0.192 136 E C 1.824 178.423 176.600 -0.001 0.000 0.983 136 E CA 0.370 56.769 56.400 -0.001 0.000 0.818 136 E CB 0.049 29.752 29.700 0.006 0.000 0.758 136 E HN 0.077 nan 8.360 nan 0.000 0.467 137 L N 1.698 122.913 121.223 -0.014 0.000 1.994 137 L HA -0.210 4.103 4.340 -0.044 0.000 0.208 137 L C 2.188 179.046 176.870 -0.020 0.000 1.071 137 L CA 2.034 56.861 54.840 -0.023 0.000 0.745 137 L CB -0.535 41.492 42.059 -0.052 0.000 0.892 137 L HN 0.066 nan 8.230 nan 0.000 0.431 138 E N -0.641 119.543 120.200 -0.027 0.000 2.097 138 E HA -0.269 4.054 4.350 -0.044 0.000 0.196 138 E C 2.052 178.647 176.600 -0.007 0.000 1.000 138 E CA 1.391 57.777 56.400 -0.022 0.000 0.804 138 E CB -0.232 29.453 29.700 -0.026 0.000 0.740 138 E HN 0.635 nan 8.360 nan 0.000 0.454 139 A N 0.794 123.612 122.820 -0.003 0.000 1.972 139 A HA -0.066 4.228 4.320 -0.044 0.000 0.219 139 A C 2.307 179.899 177.584 0.013 0.000 1.169 139 A CA 1.672 53.711 52.037 0.003 0.000 0.635 139 A CB -0.569 18.433 19.000 0.003 0.000 0.810 139 A HN 0.411 nan 8.150 nan 0.000 0.446 140 A N -0.895 121.942 122.820 0.028 0.000 2.016 140 A HA 0.252 4.545 4.320 -0.044 0.000 0.217 140 A C 1.243 178.892 177.584 0.109 0.000 1.162 140 A CA 0.301 52.379 52.037 0.068 0.000 0.662 140 A CB -0.398 18.651 19.000 0.081 0.000 0.812 140 A HN 0.527 nan 8.150 nan 0.000 0.450 141 M N 1.398 121.037 119.600 0.066 0.000 2.268 141 M HA 0.173 4.627 4.480 -0.044 0.000 0.349 141 M C 0.301 176.631 176.300 0.050 0.000 1.485 141 M CA 0.602 55.944 55.300 0.069 0.000 1.094 141 M CB 0.414 33.025 32.600 0.018 0.000 1.843 141 M HN 0.322 nan 8.290 nan 0.000 0.460 142 R N 1.636 122.179 120.500 0.073 0.000 3.029 142 R HA 0.372 4.685 4.340 -0.044 0.000 0.239 142 R C 0.093 176.410 176.300 0.028 0.000 1.351 142 R CA -1.130 54.980 56.100 0.017 0.000 1.052 142 R CB 0.567 30.837 30.300 -0.050 0.000 1.354 142 R HN 0.530 nan 8.270 nan 0.000 0.499 143 D N 1.183 121.588 120.400 0.008 0.000 2.183 143 D HA -0.119 4.494 4.640 -0.044 0.000 0.203 143 D C 0.841 177.159 176.300 0.030 0.000 0.969 143 D CA 1.418 55.426 54.000 0.013 0.000 0.842 143 D CB -0.008 40.794 40.800 0.003 0.000 0.957 143 D HN 0.520 nan 8.370 nan 0.000 0.484 144 D N -0.030 120.392 120.400 0.036 0.000 2.328 144 D HA -0.044 4.569 4.640 -0.044 0.000 0.221 144 D C 0.001 176.382 176.300 0.135 0.000 1.072 144 D CA 0.018 54.056 54.000 0.064 0.000 0.850 144 D CB -0.540 40.282 40.800 0.038 0.000 0.922 144 D HN -0.182 nan 8.370 nan 0.000 0.516 145 T N 1.742 116.392 114.554 0.161 0.000 2.799 145 T HA 0.239 4.563 4.350 -0.044 0.000 0.296 145 T C 1.572 176.319 174.700 0.079 0.000 0.947 145 T CA -0.332 61.880 62.100 0.185 0.000 1.141 145 T CB 0.867 69.855 68.868 0.201 0.000 0.891 145 T HN 0.258 nan 8.240 nan 0.000 0.533 146 I N 0.932 121.542 120.570 0.068 0.000 4.035 146 I HA 0.523 4.666 4.170 -0.044 0.000 0.321 146 I C -0.037 176.069 176.117 -0.018 0.000 1.289 146 I CA -0.100 61.219 61.300 0.033 0.000 1.236 146 I CB 0.351 38.423 38.000 0.120 0.000 1.076 146 I HN 0.319 nan 8.210 nan 0.000 0.418 147 L N 1.062 122.275 121.223 -0.017 0.000 2.549 147 L HA 0.690 5.003 4.340 -0.044 0.000 0.259 147 L C -1.556 175.299 176.870 -0.024 0.000 0.934 147 L CA -0.568 54.264 54.840 -0.012 0.000 0.865 147 L CB 2.325 44.377 42.059 -0.011 0.000 1.352 147 L HN -0.152 nan 8.230 nan 0.000 0.410 148 V N 2.775 122.720 119.914 0.051 0.000 2.588 148 V HA 0.745 4.838 4.120 -0.044 0.000 0.304 148 V C -0.563 175.666 176.094 0.226 0.000 1.042 148 V CA -0.470 61.877 62.300 0.078 0.000 0.877 148 V CB 1.975 33.814 31.823 0.027 0.000 0.996 148 V HN 0.784 nan 8.190 nan 0.000 0.425 149 S N 5.725 121.529 115.700 0.173 0.000 2.707 149 S HA 0.761 5.205 4.470 -0.044 0.000 0.312 149 S C -1.031 173.674 174.600 0.176 0.000 1.116 149 S CA -0.385 57.941 58.200 0.211 0.000 1.078 149 S CB 0.279 63.624 63.200 0.241 0.000 0.997 149 S HN 0.553 nan 8.310 nan 0.000 0.477 150 I N 6.172 126.873 120.570 0.219 0.000 2.500 150 I HA 0.330 4.473 4.170 -0.044 0.000 0.286 150 I C 0.295 176.465 176.117 0.087 0.000 1.063 150 I CA -0.712 60.694 61.300 0.176 0.000 1.062 150 I CB 2.008 40.130 38.000 0.204 0.000 1.223 150 I HN 0.672 nan 8.210 nan 0.000 0.435 151 M N 3.943 123.572 119.600 0.049 0.000 2.250 151 M HA 0.153 4.606 4.480 -0.044 0.000 0.325 151 M C 0.614 176.972 176.300 0.096 0.000 1.084 151 M CA 0.558 55.874 55.300 0.025 0.000 1.161 151 M CB 0.865 33.495 32.600 0.051 0.000 1.481 151 M HN 0.720 nan 8.290 nan 0.000 0.449 152 H N 1.777 120.823 119.070 -0.040 0.000 2.284 152 H HA 0.195 4.721 4.556 -0.050 0.000 0.304 152 H C -0.440 174.887 175.328 -0.003 0.000 1.069 152 H CA 0.840 56.877 56.048 -0.017 0.000 1.327 152 H CB 0.616 30.361 29.762 -0.029 0.000 1.387 152 H HN 0.529 nan 8.280 nan 0.000 0.498 153 V N 1.543 121.466 119.914 0.015 0.000 2.531 153 V HA 0.073 4.167 4.120 -0.044 0.000 0.301 153 V C -0.687 175.401 176.094 -0.011 0.000 1.034 153 V CA -0.799 61.462 62.300 -0.065 0.000 0.865 153 V CB 1.468 33.205 31.823 -0.144 0.000 0.995 153 V HN 0.385 nan 8.190 nan 0.000 0.424 154 N N 3.907 122.602 118.700 -0.008 0.000 2.475 154 N HA 0.072 4.786 4.740 -0.044 0.000 0.267 154 N C 1.423 176.930 175.510 -0.006 0.000 1.169 154 N CA -0.155 52.897 53.050 0.003 0.000 0.947 154 N CB 0.750 39.230 38.487 -0.012 0.000 1.061 154 N HN 0.759 nan 8.380 nan 0.000 0.466 155 N N 3.379 122.093 118.700 0.023 0.000 2.309 155 N HA -0.162 4.552 4.740 -0.044 0.000 0.182 155 N C 0.406 175.911 175.510 -0.007 0.000 1.018 155 N CA 1.281 54.347 53.050 0.027 0.000 0.876 155 N CB -0.021 38.527 38.487 0.102 0.000 0.972 155 N HN 0.678 nan 8.380 nan 0.000 0.434 156 E N 0.691 120.866 120.200 -0.042 0.000 2.057 156 E HA 0.064 4.388 4.350 -0.044 0.000 0.190 156 E C 1.911 178.465 176.600 -0.076 0.000 0.969 156 E CA 0.926 57.278 56.400 -0.081 0.000 0.812 156 E CB 0.167 29.778 29.700 -0.149 0.000 0.777 156 E HN 0.547 nan 8.360 nan 0.000 0.455 157 I N -4.099 116.426 120.570 -0.076 0.000 4.082 157 I HA 0.428 4.572 4.170 -0.044 0.000 0.337 157 I C 1.186 177.265 176.117 -0.062 0.000 1.352 157 I CA 0.482 61.737 61.300 -0.075 0.000 1.097 157 I CB 0.869 38.817 38.000 -0.087 0.000 1.048 157 I HN 0.174 nan 8.210 nan 0.000 0.393 158 G N 2.085 110.855 108.800 -0.049 0.000 2.162 158 G HA2 -0.273 3.660 3.960 -0.044 0.000 0.260 158 G HA3 -0.273 3.660 3.960 -0.044 0.000 0.260 158 G C 0.270 175.142 174.900 -0.046 0.000 0.976 158 G CA 0.357 45.428 45.100 -0.048 0.000 0.655 158 G HN 0.398 nan 8.290 nan 0.000 0.533 159 V N 0.598 120.490 119.914 -0.036 0.000 2.740 159 V HA 0.456 4.549 4.120 -0.044 0.000 0.303 159 V C 0.765 176.857 176.094 -0.004 0.000 1.054 159 V CA 0.046 62.337 62.300 -0.014 0.000 1.106 159 V CB 1.514 33.330 31.823 -0.012 0.000 0.957 159 V HN 0.447 nan 8.190 nan 0.000 0.486 160 V N 7.323 127.250 119.914 0.021 0.000 2.370 160 V HA 0.417 4.511 4.120 -0.044 0.000 0.283 160 V C 0.078 176.208 176.094 0.061 0.000 1.023 160 V CA -0.745 61.574 62.300 0.031 0.000 0.857 160 V CB 1.461 33.297 31.823 0.022 0.000 0.985 160 V HN 0.876 nan 8.190 nan 0.000 0.443 161 Q N 1.937 121.796 119.800 0.100 0.000 2.260 161 Q HA 0.244 4.558 4.340 -0.044 0.000 0.238 161 Q C -0.179 175.878 176.000 0.095 0.000 0.948 161 Q CA -0.534 55.312 55.803 0.072 0.000 0.895 161 Q CB 1.154 29.942 28.738 0.084 0.000 1.218 161 Q HN 0.653 nan 8.270 nan 0.000 0.470 162 D N 2.016 122.429 120.400 0.023 0.000 2.551 162 D HA 0.063 4.676 4.640 -0.044 0.000 0.223 162 D C 1.172 177.488 176.300 0.027 0.000 1.144 162 D CA -0.175 53.834 54.000 0.016 0.000 1.025 162 D CB -0.329 40.450 40.800 -0.035 0.000 1.085 162 D HN 0.553 nan 8.370 nan 0.000 0.506 163 I N -0.337 120.265 120.570 0.054 0.000 2.614 163 I HA -0.082 4.062 4.170 -0.044 0.000 0.258 163 I C 1.874 178.050 176.117 0.099 0.000 1.189 163 I CA 0.714 62.079 61.300 0.108 0.000 1.462 163 I CB -0.077 37.896 38.000 -0.045 0.000 1.092 163 I HN 0.146 nan 8.210 nan 0.000 0.442 164 A N 1.533 124.366 122.820 0.022 0.000 1.898 164 A HA 0.116 4.409 4.320 -0.044 0.000 0.216 164 A C 2.587 180.168 177.584 -0.006 0.000 1.181 164 A CA 1.608 53.653 52.037 0.013 0.000 0.620 164 A CB -0.955 18.046 19.000 0.001 0.000 0.819 164 A HN 0.555 nan 8.150 nan 0.000 0.442 165 A N 0.060 122.865 122.820 -0.024 0.000 1.898 165 A HA -0.038 4.256 4.320 -0.044 0.000 0.216 165 A C 2.098 179.619 177.584 -0.104 0.000 1.181 165 A CA 1.427 53.433 52.037 -0.052 0.000 0.620 165 A CB -0.621 18.350 19.000 -0.049 0.000 0.819 165 A HN 0.482 nan 8.150 nan 0.000 0.442 166 I N -0.133 120.345 120.570 -0.155 0.000 2.208 166 I HA -0.225 3.918 4.170 -0.044 0.000 0.245 166 I C 2.700 178.543 176.117 -0.458 0.000 1.097 166 I CA 1.173 62.258 61.300 -0.358 0.000 1.363 166 I CB -0.705 36.984 38.000 -0.518 0.000 1.051 166 I HN 0.394 nan 8.210 nan 0.000 0.413 167 G N 0.478 109.137 108.800 -0.234 0.000 2.440 167 G HA2 -0.216 3.717 3.960 -0.044 0.000 0.218 167 G HA3 -0.216 3.717 3.960 -0.044 0.000 0.218 167 G C 1.546 176.421 174.900 -0.041 0.000 1.154 167 G CA 0.542 45.636 45.100 -0.010 0.000 0.767 167 G HN 0.335 nan 8.290 nan 0.000 0.552 168 E N 0.291 120.460 120.200 -0.051 0.000 2.077 168 E HA -0.096 4.228 4.350 -0.044 0.000 0.193 168 E C 2.639 179.203 176.600 -0.060 0.000 0.989 168 E CA 0.892 57.267 56.400 -0.041 0.000 0.800 168 E CB -0.343 29.336 29.700 -0.034 0.000 0.746 168 E HN 0.490 nan 8.360 nan 0.000 0.452 169 M N 0.147 119.690 119.600 -0.095 0.000 2.117 169 M HA -0.164 4.289 4.480 -0.044 0.000 0.262 169 M C 2.623 178.866 176.300 -0.094 0.000 1.065 169 M CA 1.174 56.417 55.300 -0.095 0.000 1.114 169 M CB -0.381 32.147 32.600 -0.120 0.000 1.361 169 M HN 0.147 nan 8.290 nan 0.000 0.408 170 C N -0.488 118.733 119.300 -0.131 0.000 2.453 170 C HA -0.103 4.330 4.460 -0.044 0.000 0.277 170 C C 2.784 177.746 174.990 -0.046 0.000 1.262 170 C CA 0.822 59.781 59.018 -0.097 0.000 1.718 170 C CB -0.987 26.684 27.740 -0.114 0.000 2.031 170 C HN 0.506 nan 8.230 nan 0.000 0.480 171 R N 1.718 122.201 120.500 -0.029 0.000 2.073 171 R HA -0.067 4.246 4.340 -0.044 0.000 0.234 171 R C 2.160 178.449 176.300 -0.018 0.000 1.134 171 R CA 1.971 58.064 56.100 -0.012 0.000 0.952 171 R CB -0.718 29.584 30.300 0.003 0.000 0.850 171 R HN 0.442 nan 8.270 nan 0.000 0.433 172 A N 0.228 123.034 122.820 -0.023 0.000 2.024 172 A HA -0.151 4.143 4.320 -0.044 0.000 0.220 172 A C 1.881 179.453 177.584 -0.020 0.000 1.164 172 A CA 1.694 53.718 52.037 -0.020 0.000 0.643 172 A CB -0.338 18.647 19.000 -0.024 0.000 0.806 172 A HN 0.374 nan 8.150 nan 0.000 0.451 173 R N -1.924 118.560 120.500 -0.026 0.000 2.362 173 R HA 0.277 4.591 4.340 -0.044 0.000 0.227 173 R C 1.137 177.424 176.300 -0.023 0.000 0.905 173 R CA 0.489 56.576 56.100 -0.022 0.000 1.067 173 R CB 0.173 30.458 30.300 -0.024 0.000 1.078 173 R HN 0.624 nan 8.270 nan 0.000 0.516 174 G N 1.662 110.445 108.800 -0.028 0.000 2.153 174 G HA2 -0.284 3.650 3.960 -0.044 0.000 0.252 174 G HA3 -0.284 3.650 3.960 -0.044 0.000 0.252 174 G C 0.130 174.988 174.900 -0.069 0.000 0.994 174 G CA 0.004 45.079 45.100 -0.041 0.000 0.698 174 G HN 0.247 nan 8.290 nan 0.000 0.521 175 I N 1.523 122.059 120.570 -0.057 0.000 2.396 175 I HA 0.293 4.436 4.170 -0.044 0.000 0.292 175 I C 0.908 176.990 176.117 -0.059 0.000 0.999 175 I CA -1.174 60.088 61.300 -0.063 0.000 1.310 175 I CB 0.901 38.877 38.000 -0.040 0.000 1.404 175 I HN -0.101 nan 8.210 nan 0.000 0.496 176 I N 6.274 126.786 120.570 -0.096 0.000 2.556 176 I HA -0.052 4.092 4.170 -0.044 0.000 0.284 176 I C -0.303 175.878 176.117 0.107 0.000 1.114 176 I CA 0.119 61.393 61.300 -0.043 0.000 1.418 176 I CB -0.130 37.805 38.000 -0.108 0.000 1.394 176 I HN 0.423 nan 8.210 nan 0.000 0.552 177 Y N 7.012 127.299 120.300 -0.022 0.000 2.334 177 Y HA 0.302 4.825 4.550 -0.044 0.000 0.336 177 Y C -0.189 175.740 175.900 0.049 0.000 0.960 177 Y CA -0.977 57.123 58.100 -0.001 0.000 1.164 177 Y CB 0.444 38.891 38.460 -0.021 0.000 1.155 177 Y HN 0.554 nan 8.280 nan 0.000 0.478 178 H N 5.854 124.848 119.070 -0.126 0.000 2.467 178 H HA 0.623 5.153 4.556 -0.042 0.000 0.326 178 H C -1.589 173.443 175.328 -0.493 0.000 1.094 178 H CA -0.587 55.294 56.048 -0.279 0.000 1.253 178 H CB 1.499 31.189 29.762 -0.121 0.000 1.439 178 H HN 0.501 nan 8.280 nan 0.000 0.479 179 V N 5.554 124.845 119.914 -1.039 0.000 2.409 179 V HA 0.007 4.100 4.120 -0.044 0.000 0.291 179 V C 0.075 175.686 176.094 -0.805 0.000 1.020 179 V CA -0.880 60.910 62.300 -0.849 0.000 0.848 179 V CB 1.427 32.887 31.823 -0.605 0.000 0.990 179 V HN 0.774 nan 8.190 nan 0.000 0.430 180 D N 4.535 124.583 120.400 -0.586 0.000 2.359 180 D HA 0.290 4.903 4.640 -0.044 0.000 0.250 180 D C 0.614 176.860 176.300 -0.090 0.000 1.264 180 D CA -0.002 53.852 54.000 -0.243 0.000 0.911 180 D CB 1.561 42.315 40.800 -0.076 0.000 1.056 180 D HN 0.662 nan 8.370 nan 0.000 0.499 181 A N 3.217 126.019 122.820 -0.031 0.000 2.507 181 A HA 0.119 4.413 4.320 -0.044 0.000 0.270 181 A C 1.764 179.434 177.584 0.143 0.000 1.318 181 A CA -0.275 51.835 52.037 0.122 0.000 0.924 181 A CB -0.071 19.070 19.000 0.235 0.000 1.061 181 A HN 0.520 nan 8.150 nan 0.000 0.516 182 T N 0.199 114.793 114.554 0.068 0.000 2.759 182 T HA -0.159 4.164 4.350 -0.044 0.000 0.269 182 T C 1.680 176.382 174.700 0.003 0.000 1.042 182 T CA 1.576 63.705 62.100 0.048 0.000 1.140 182 T CB -0.097 68.751 68.868 -0.033 0.000 0.864 182 T HN 0.503 nan 8.240 nan 0.000 0.455 183 Q N 0.490 120.283 119.800 -0.011 0.000 2.360 183 Q HA 0.160 4.474 4.340 -0.044 0.000 0.202 183 Q C 2.316 178.273 176.000 -0.071 0.000 0.915 183 Q CA 0.532 56.307 55.803 -0.047 0.000 0.943 183 Q CB 0.325 29.040 28.738 -0.039 0.000 1.064 183 Q HN 0.698 nan 8.270 nan 0.000 0.511 184 S N -1.445 114.226 115.700 -0.049 0.000 2.514 184 S HA 0.093 4.536 4.470 -0.044 0.000 0.223 184 S C 0.898 175.462 174.600 -0.060 0.000 1.046 184 S CA -0.330 57.806 58.200 -0.107 0.000 0.914 184 S CB 0.066 63.134 63.200 -0.220 0.000 0.807 184 S HN 0.065 nan 8.310 nan 0.000 0.497 185 V N 3.030 122.929 119.914 -0.025 0.000 2.529 185 V HA 0.489 4.583 4.120 -0.044 0.000 0.292 185 V C 1.358 177.314 176.094 -0.231 0.000 1.028 185 V CA 1.292 63.523 62.300 -0.115 0.000 1.074 185 V CB -0.125 31.635 31.823 -0.104 0.000 0.958 185 V HN 0.971 nan 8.190 nan 0.000 0.481 186 G N 5.029 113.680 108.800 -0.249 0.000 2.184 186 G HA2 -0.289 3.645 3.960 -0.044 0.000 0.264 186 G HA3 -0.289 3.645 3.960 -0.044 0.000 0.264 186 G C 0.696 175.519 174.900 -0.128 0.000 0.975 186 G CA 0.849 45.816 45.100 -0.222 0.000 0.642 186 G HN 0.758 nan 8.290 nan 0.000 0.536 187 K N -1.174 119.158 120.400 -0.112 0.000 2.410 187 K HA 0.423 4.716 4.320 -0.044 0.000 0.204 187 K C 0.920 177.470 176.600 -0.083 0.000 1.268 187 K CA 0.122 56.354 56.287 -0.090 0.000 0.896 187 K CB 0.473 32.915 32.500 -0.098 0.000 1.401 187 K HN 0.306 nan 8.250 nan 0.000 0.479 188 L N 3.223 124.393 121.223 -0.088 0.000 2.331 188 L HA 0.426 4.740 4.340 -0.044 0.000 0.275 188 L C -2.518 174.352 176.870 -0.000 0.000 1.022 188 L CA -2.476 52.333 54.840 -0.052 0.000 0.812 188 L CB 0.980 42.976 42.059 -0.105 0.000 1.257 188 L HN -0.132 nan 8.230 nan 0.000 0.435 189 P HA 0.278 nan 4.420 nan 0.000 0.271 189 P C -0.920 176.402 177.300 0.037 0.000 1.216 189 P CA 0.219 63.324 63.100 0.008 0.000 0.771 189 P CB 0.591 32.292 31.700 0.002 0.000 0.864 190 I N 2.611 123.179 120.570 -0.003 0.000 2.499 190 I HA 0.324 4.467 4.170 -0.044 0.000 0.288 190 I C -0.524 175.558 176.117 -0.059 0.000 1.048 190 I CA -0.350 60.935 61.300 -0.025 0.000 1.062 190 I CB 2.195 40.181 38.000 -0.023 0.000 1.238 190 I HN 0.196 nan 8.210 nan 0.000 0.426 191 D N 6.636 126.996 120.400 -0.067 0.000 2.358 191 D HA 0.226 4.839 4.640 -0.044 0.000 0.253 191 D C 0.156 176.403 176.300 -0.089 0.000 1.288 191 D CA -0.395 53.564 54.000 -0.069 0.000 0.950 191 D CB 1.476 42.252 40.800 -0.041 0.000 1.197 191 D HN 0.202 nan 8.370 nan 0.000 0.550 192 L N 2.630 123.770 121.223 -0.138 0.000 2.478 192 L HA -0.007 4.306 4.340 -0.044 0.000 0.223 192 L C 2.200 179.026 176.870 -0.073 0.000 1.140 192 L CA 0.983 55.712 54.840 -0.185 0.000 0.842 192 L CB -1.222 40.566 42.059 -0.452 0.000 0.953 192 L HN 0.497 nan 8.230 nan 0.000 0.452 193 S N -2.075 113.601 115.700 -0.039 0.000 2.522 193 S HA -0.083 4.361 4.470 -0.044 0.000 0.227 193 S C 1.588 176.186 174.600 -0.004 0.000 0.986 193 S CA 0.424 58.623 58.200 -0.003 0.000 0.929 193 S CB 0.156 63.356 63.200 0.001 0.000 0.769 193 S HN 0.422 nan 8.310 nan 0.000 0.529 194 Q N -0.283 119.507 119.800 -0.017 0.000 2.442 194 Q HA 0.400 4.713 4.340 -0.044 0.000 0.228 194 Q C -0.008 175.985 176.000 -0.011 0.000 0.902 194 Q CA -0.045 55.752 55.803 -0.011 0.000 0.933 194 Q CB -0.206 28.523 28.738 -0.014 0.000 1.071 194 Q HN 0.438 nan 8.270 nan 0.000 0.562 195 L N 2.305 123.512 121.223 -0.027 0.000 2.380 195 L HA 0.089 4.402 4.340 -0.044 0.000 0.273 195 L C 0.083 176.954 176.870 0.001 0.000 1.138 195 L CA 0.602 55.426 54.840 -0.027 0.000 0.832 195 L CB 0.586 42.602 42.059 -0.072 0.000 1.124 195 L HN -0.095 nan 8.230 nan 0.000 0.454 196 K N 4.029 124.448 120.400 0.033 0.000 2.518 196 K HA 0.329 4.622 4.320 -0.044 0.000 0.244 196 K C -1.035 175.643 176.600 0.130 0.000 1.232 196 K CA -0.202 56.126 56.287 0.067 0.000 1.189 196 K CB 0.248 32.780 32.500 0.054 0.000 1.737 196 K HN 0.313 nan 8.250 nan 0.000 0.333 197 V N 1.301 121.265 119.914 0.084 0.000 2.555 197 V HA 0.110 4.203 4.120 -0.044 0.000 0.302 197 V C 0.407 176.582 176.094 0.135 0.000 1.038 197 V CA -0.620 61.706 62.300 0.044 0.000 0.887 197 V CB 1.835 33.576 31.823 -0.136 0.000 0.991 197 V HN 0.505 nan 8.190 nan 0.000 0.434 198 D N 2.784 123.248 120.400 0.106 0.000 2.324 198 D HA 0.231 4.844 4.640 -0.044 0.000 0.212 198 D C 0.036 176.388 176.300 0.086 0.000 0.984 198 D CA 0.904 54.969 54.000 0.107 0.000 0.885 198 D CB 1.005 41.834 40.800 0.048 0.000 0.996 198 D HN 0.276 nan 8.370 nan 0.000 0.505 199 L N 0.767 122.046 121.223 0.094 0.000 2.436 199 L HA 0.482 4.796 4.340 -0.044 0.000 0.268 199 L C -0.822 176.120 176.870 0.120 0.000 0.974 199 L CA -0.368 54.536 54.840 0.107 0.000 0.826 199 L CB 2.988 45.097 42.059 0.084 0.000 1.291 199 L HN -0.188 nan 8.230 nan 0.000 0.406 200 M N 2.144 121.797 119.600 0.090 0.000 2.267 200 M HA 0.489 4.942 4.480 -0.044 0.000 0.289 200 M C -1.349 174.640 176.300 -0.518 0.000 1.043 200 M CA -0.145 55.049 55.300 -0.177 0.000 0.928 200 M CB 2.242 34.766 32.600 -0.127 0.000 1.613 200 M HN 0.548 nan 8.290 nan 0.000 0.450 201 S N 4.727 120.179 115.700 -0.414 0.000 2.508 201 S HA 0.812 5.256 4.470 -0.044 0.000 0.284 201 S C -1.129 173.197 174.600 -0.457 0.000 1.192 201 S CA -0.407 57.535 58.200 -0.430 0.000 1.070 201 S CB 0.473 63.637 63.200 -0.061 0.000 1.004 201 S HN 0.517 nan 8.310 nan 0.000 0.493 202 F N -0.471 119.525 119.950 0.077 0.000 2.685 202 F HA 0.833 5.332 4.527 -0.046 0.000 0.315 202 F C 0.062 175.930 175.800 0.114 0.000 1.126 202 F CA -1.131 56.931 58.000 0.103 0.000 0.950 202 F CB 1.171 40.285 39.000 0.191 0.000 1.360 202 F HN 0.457 nan 8.300 nan 0.000 0.469 203 S N -1.326 114.606 115.700 0.387 0.000 2.661 203 S HA 0.676 5.119 4.470 -0.044 0.000 0.285 203 S C 0.454 175.244 174.600 0.317 0.000 1.138 203 S CA -0.043 58.317 58.200 0.266 0.000 0.855 203 S CB 1.512 64.791 63.200 0.132 0.000 1.136 203 S HN 1.095 nan 8.310 nan 0.000 0.484 204 G N 0.021 108.987 108.800 0.277 0.000 2.656 204 G HA2 0.036 3.969 3.960 -0.044 0.000 0.211 204 G HA3 0.036 3.969 3.960 -0.044 0.000 0.211 204 G C 0.842 175.866 174.900 0.208 0.000 1.137 204 G CA 0.668 45.937 45.100 0.281 0.000 0.802 204 G HN 0.941 nan 8.290 nan 0.000 0.527 205 H N -0.808 118.309 119.070 0.080 0.000 2.539 205 H HA 0.370 4.900 4.556 -0.043 0.000 0.267 205 H C 1.718 177.039 175.328 -0.010 0.000 0.982 205 H CA 0.217 56.290 56.048 0.040 0.000 1.146 205 H CB 0.411 30.201 29.762 0.046 0.000 1.382 205 H HN 0.029 nan 8.280 nan 0.000 0.577 206 K N 1.097 121.316 120.400 -0.302 0.000 2.400 206 K HA 0.133 4.427 4.320 -0.044 0.000 0.194 206 K C 0.202 176.604 176.600 -0.329 0.000 1.033 206 K CA 0.316 56.428 56.287 -0.292 0.000 1.021 206 K CB 0.581 32.933 32.500 -0.247 0.000 0.808 206 K HN 0.539 nan 8.250 nan 0.000 0.505 207 I N -3.000 117.400 120.570 -0.283 0.000 3.061 207 I HA 0.236 4.379 4.170 -0.044 0.000 0.341 207 I C -0.828 175.194 176.117 -0.157 0.000 1.457 207 I CA -1.012 60.076 61.300 -0.353 0.000 0.921 207 I CB -0.436 37.440 38.000 -0.207 0.000 1.845 207 I HN 0.048 nan 8.210 nan 0.000 0.535 208 Y N -0.478 119.890 120.300 0.113 0.000 4.729 208 Y HA -0.202 4.322 4.550 -0.044 0.000 0.239 208 Y C 1.164 177.141 175.900 0.129 0.000 1.043 208 Y CA 0.478 58.658 58.100 0.133 0.000 2.045 208 Y CB -1.862 36.661 38.460 0.105 0.000 1.599 208 Y HN 0.570 nan 8.280 nan 0.000 0.655 209 G N 0.005 108.924 108.800 0.197 0.000 2.705 209 G HA2 0.705 4.638 3.960 -0.044 0.000 0.299 209 G HA3 0.705 4.638 3.960 -0.044 0.000 0.299 209 G C -2.648 172.352 174.900 0.167 0.000 1.315 209 G CA -1.619 43.592 45.100 0.185 0.000 1.045 209 G HN -0.047 nan 8.290 nan 0.000 0.517 210 P HA 0.227 nan 4.420 nan 0.000 0.278 210 P C -0.486 176.867 177.300 0.088 0.000 1.238 210 P CA -0.320 62.833 63.100 0.089 0.000 0.794 210 P CB 1.304 33.025 31.700 0.036 0.000 0.955 211 K N 0.863 121.273 120.400 0.018 0.000 2.380 211 K HA 0.288 4.582 4.320 -0.044 0.000 0.267 211 K C 1.201 177.760 176.600 -0.069 0.000 0.990 211 K CA 0.913 57.115 56.287 -0.140 0.000 0.946 211 K CB -0.420 31.923 32.500 -0.261 0.000 0.937 211 K HN 0.849 nan 8.250 nan 0.000 0.491 212 G N 1.034 109.794 108.800 -0.066 0.000 2.132 212 G HA2 -0.234 3.699 3.960 -0.044 0.000 0.234 212 G HA3 -0.234 3.699 3.960 -0.044 0.000 0.234 212 G C -0.447 174.444 174.900 -0.015 0.000 0.989 212 G CA 0.024 45.105 45.100 -0.032 0.000 0.676 212 G HN 0.463 nan 8.290 nan 0.000 0.522 213 I N -0.197 120.387 120.570 0.023 0.000 2.722 213 I HA 0.836 4.979 4.170 -0.044 0.000 0.295 213 I C 0.235 176.419 176.117 0.112 0.000 1.161 213 I CA 0.120 61.438 61.300 0.030 0.000 1.032 213 I CB 1.941 39.915 38.000 -0.043 0.000 1.244 213 I HN 0.702 nan 8.210 nan 0.000 0.421 214 G N 4.041 112.929 108.800 0.146 0.000 2.706 214 G HA2 0.952 4.885 3.960 -0.044 0.000 0.307 214 G HA3 0.952 4.885 3.960 -0.044 0.000 0.307 214 G C -2.083 172.955 174.900 0.230 0.000 1.307 214 G CA -0.182 45.032 45.100 0.189 0.000 0.790 214 G HN 1.060 nan 8.290 nan 0.000 0.503 215 A N -1.361 121.573 122.820 0.190 0.000 2.609 215 A HA 0.793 5.087 4.320 -0.044 0.000 0.291 215 A C -2.120 175.404 177.584 -0.099 0.000 1.096 215 A CA -0.549 51.544 52.037 0.093 0.000 0.684 215 A CB 1.983 21.064 19.000 0.135 0.000 1.282 215 A HN 1.750 nan 8.150 nan 0.000 0.412 216 L N 0.727 121.862 121.223 -0.147 0.000 2.381 216 L HA 0.624 4.937 4.340 -0.044 0.000 0.274 216 L C -1.101 175.681 176.870 -0.147 0.000 0.988 216 L CA -0.498 54.204 54.840 -0.231 0.000 0.824 216 L CB 1.462 43.423 42.059 -0.163 0.000 1.263 216 L HN 0.746 nan 8.230 nan 0.000 0.410 217 Y N 5.340 125.466 120.300 -0.289 0.000 2.402 217 Y HA 0.578 5.102 4.550 -0.044 0.000 0.333 217 Y C -0.935 174.902 175.900 -0.105 0.000 1.076 217 Y CA -0.191 57.849 58.100 -0.100 0.000 1.299 217 Y CB 0.916 39.388 38.460 0.020 0.000 1.197 217 Y HN 0.375 nan 8.280 nan 0.000 0.517 218 V N 8.317 127.787 119.914 -0.741 0.000 2.380 218 V HA 0.322 4.416 4.120 -0.044 0.000 0.286 218 V C -0.119 175.496 176.094 -0.798 0.000 1.015 218 V CA -1.075 60.853 62.300 -0.620 0.000 0.834 218 V CB 1.007 32.628 31.823 -0.336 0.000 1.009 218 V HN 0.796 nan 8.190 nan 0.000 0.428 219 R N 4.186 124.205 120.500 -0.800 0.000 2.538 219 R HA 0.091 4.405 4.340 -0.044 0.000 0.282 219 R C 1.353 177.515 176.300 -0.230 0.000 1.009 219 R CA 0.167 55.991 56.100 -0.459 0.000 1.063 219 R CB 0.470 30.712 30.300 -0.096 0.000 0.945 219 R HN 0.822 nan 8.270 nan 0.000 0.414 220 R N 2.664 123.077 120.500 -0.144 0.000 2.334 220 R HA 0.147 4.461 4.340 -0.044 0.000 0.212 220 R C -0.057 176.223 176.300 -0.035 0.000 0.897 220 R CA 0.153 56.201 56.100 -0.086 0.000 1.056 220 R CB 0.377 30.630 30.300 -0.078 0.000 1.046 220 R HN 0.323 nan 8.270 nan 0.000 0.513 221 K N 1.856 122.252 120.400 -0.006 0.000 2.695 221 K HA 0.336 4.629 4.320 -0.044 0.000 0.255 221 K C -2.824 173.792 176.600 0.028 0.000 1.016 221 K CA -1.878 54.416 56.287 0.012 0.000 0.928 221 K CB 2.021 34.531 32.500 0.017 0.000 1.235 221 K HN -0.110 nan 8.250 nan 0.000 0.467 222 P HA 0.124 nan 4.420 nan 0.000 0.271 222 P C -0.976 176.324 177.300 -0.001 0.000 1.216 222 P CA -0.527 62.580 63.100 0.011 0.000 0.776 222 P CB 0.590 32.298 31.700 0.013 0.000 0.881 223 R N 2.612 123.108 120.500 -0.006 0.000 2.484 223 R HA 0.252 4.565 4.340 -0.044 0.000 0.293 223 R C -0.994 175.294 176.300 -0.021 0.000 1.023 223 R CA 0.307 56.390 56.100 -0.028 0.000 1.037 223 R CB -0.239 30.046 30.300 -0.025 0.000 0.951 223 R HN 0.238 nan 8.270 nan 0.000 0.418 224 V N 6.091 125.969 119.914 -0.061 0.000 2.581 224 V HA 0.563 4.657 4.120 -0.044 0.000 0.303 224 V C 0.173 176.170 176.094 -0.162 0.000 1.041 224 V CA -0.689 61.586 62.300 -0.041 0.000 0.907 224 V CB 1.804 33.592 31.823 -0.058 0.000 0.994 224 V HN 0.802 nan 8.190 nan 0.000 0.442 225 R N 4.216 124.547 120.500 -0.281 0.000 2.807 225 R HA 0.797 5.111 4.340 -0.044 0.000 0.276 225 R C -1.120 174.707 176.300 -0.788 0.000 0.979 225 R CA -0.745 54.917 56.100 -0.730 0.000 0.928 225 R CB 2.564 32.080 30.300 -1.306 0.000 1.191 225 R HN 0.797 nan 8.270 nan 0.000 0.471 226 I N -2.547 117.701 120.570 -0.536 0.000 2.865 226 I HA 0.489 4.633 4.170 -0.044 0.000 0.302 226 I C -0.719 175.350 176.117 -0.080 0.000 1.140 226 I CA -1.060 60.099 61.300 -0.236 0.000 1.021 226 I CB 2.630 40.546 38.000 -0.141 0.000 1.233 226 I HN 0.443 nan 8.210 nan 0.000 0.427 227 E N 3.261 123.497 120.200 0.059 0.000 2.194 227 E HA 0.443 4.766 4.350 -0.044 0.000 0.284 227 E C 0.036 176.627 176.600 -0.015 0.000 1.035 227 E CA -0.621 55.823 56.400 0.073 0.000 0.836 227 E CB 1.637 31.400 29.700 0.106 0.000 1.070 227 E HN 0.751 nan 8.360 nan 0.000 0.401 228 A N 3.388 126.171 122.820 -0.060 0.000 2.587 228 A HA -0.117 4.177 4.320 -0.044 0.000 0.233 228 A C 0.784 178.235 177.584 -0.221 0.000 1.049 228 A CA 0.325 52.254 52.037 -0.180 0.000 0.754 228 A CB 0.300 19.126 19.000 -0.290 0.000 0.977 228 A HN 0.623 nan 8.150 nan 0.000 0.509 229 Q N 0.276 119.951 119.800 -0.208 0.000 2.317 229 Q HA 0.192 4.505 4.340 -0.044 0.000 0.220 229 Q C -0.408 175.500 176.000 -0.155 0.000 0.873 229 Q CA 0.360 56.094 55.803 -0.116 0.000 0.936 229 Q CB 0.502 29.208 28.738 -0.053 0.000 1.105 229 Q HN 0.751 nan 8.270 nan 0.000 0.520 230 M N 0.884 120.313 119.600 -0.285 0.000 2.085 230 M HA 0.302 4.756 4.480 -0.044 0.000 0.309 230 M C -1.636 174.495 176.300 -0.282 0.000 0.947 230 M CA -0.338 54.864 55.300 -0.164 0.000 0.918 230 M CB 0.989 33.546 32.600 -0.071 0.000 1.504 230 M HN -0.029 nan 8.290 nan 0.000 0.420 231 H N 1.887 120.965 119.070 0.015 0.000 2.533 231 H HA 0.852 5.382 4.556 -0.044 0.000 0.343 231 H C 0.289 175.623 175.328 0.011 0.000 1.160 231 H CA -0.271 55.779 56.048 0.003 0.000 1.218 231 H CB 1.817 31.577 29.762 -0.003 0.000 1.566 231 H HN 0.825 nan 8.280 nan 0.000 0.522 232 G N 0.173 109.038 108.800 0.109 0.000 2.618 232 G HA2 0.360 4.293 3.960 -0.044 0.000 0.234 232 G HA3 0.360 4.293 3.960 -0.044 0.000 0.234 232 G C 0.510 175.399 174.900 -0.018 0.000 2.826 232 G CA -0.107 45.033 45.100 0.068 0.000 0.836 232 G HN 1.182 nan 8.290 nan 0.000 0.498 233 G N -0.695 108.028 108.800 -0.127 0.000 2.255 233 G HA2 0.396 4.329 3.960 -0.044 0.000 0.196 233 G HA3 0.396 4.329 3.960 -0.044 0.000 0.196 233 G C 1.762 176.343 174.900 -0.531 0.000 0.998 233 G CA 1.305 46.194 45.100 -0.352 0.000 0.656 233 G HN 2.493 nan 8.290 nan 0.000 0.490 234 G N -0.121 108.453 108.800 -0.377 0.000 2.198 234 G HA2 -0.188 3.746 3.960 -0.044 0.000 0.257 234 G HA3 -0.188 3.746 3.960 -0.044 0.000 0.257 234 G C 0.215 174.971 174.900 -0.239 0.000 1.042 234 G CA 1.108 46.067 45.100 -0.234 0.000 0.791 234 G HN 1.356 nan 8.290 nan 0.000 0.502 235 H N -0.233 118.840 119.070 0.006 0.000 2.639 235 H HA 0.495 5.024 4.556 -0.045 0.000 0.373 235 H C 0.970 176.299 175.328 0.001 0.000 1.372 235 H CA 0.228 56.283 56.048 0.010 0.000 1.448 235 H CB 0.393 30.168 29.762 0.021 0.000 1.544 235 H HN 0.224 nan 8.280 nan 0.000 0.615 236 E N 0.905 121.196 120.200 0.152 0.000 2.252 236 E HA -0.290 4.033 4.350 -0.044 0.000 0.218 236 E C -0.475 176.131 176.600 0.009 0.000 1.253 236 E CA 0.645 57.084 56.400 0.065 0.000 0.705 236 E CB -1.275 28.457 29.700 0.052 0.000 1.172 236 E HN 0.687 nan 8.360 nan 0.000 0.369 237 R N -1.315 119.192 120.500 0.011 0.000 3.322 237 R HA -0.284 4.030 4.340 -0.044 0.000 0.253 237 R C 1.182 177.462 176.300 -0.032 0.000 0.987 237 R CA 1.115 57.206 56.100 -0.016 0.000 0.666 237 R CB -2.148 28.133 30.300 -0.032 0.000 1.072 237 R HN 0.826 nan 8.270 nan 0.000 0.447 238 G N -0.999 107.781 108.800 -0.034 0.000 2.234 238 G HA2 -0.391 3.542 3.960 -0.044 0.000 0.260 238 G HA3 -0.391 3.542 3.960 -0.044 0.000 0.260 238 G C 0.686 175.548 174.900 -0.063 0.000 0.987 238 G CA 0.528 45.599 45.100 -0.048 0.000 0.625 238 G HN 0.414 nan 8.290 nan 0.000 0.532 239 M N -0.926 118.637 119.600 -0.061 0.000 2.510 239 M HA 0.280 4.734 4.480 -0.044 0.000 0.256 239 M C 1.214 177.464 176.300 -0.083 0.000 1.132 239 M CA 0.557 55.807 55.300 -0.083 0.000 1.105 239 M CB 0.512 33.056 32.600 -0.093 0.000 1.375 239 M HN 0.069 nan 8.290 nan 0.000 0.477 240 R N 0.633 121.107 120.500 -0.045 0.000 2.867 240 R HA 0.282 4.596 4.340 -0.044 0.000 0.288 240 R C -1.670 174.662 176.300 0.053 0.000 1.360 240 R CA 0.040 56.127 56.100 -0.021 0.000 1.042 240 R CB 1.292 31.592 30.300 -0.001 0.000 1.287 240 R HN -0.036 nan 8.270 nan 0.000 0.404 241 S N 0.635 116.361 115.700 0.043 0.000 2.601 241 S HA 0.845 5.289 4.470 -0.044 0.000 0.271 241 S C 0.289 175.019 174.600 0.216 0.000 1.305 241 S CA 0.523 58.840 58.200 0.196 0.000 1.022 241 S CB 1.575 64.822 63.200 0.079 0.000 0.940 241 S HN 0.880 nan 8.310 nan 0.000 0.525 242 G N 0.878 109.877 108.800 0.332 0.000 2.334 242 G HA2 0.129 4.062 3.960 -0.044 0.000 0.566 242 G HA3 0.129 4.062 3.960 -0.044 0.000 0.566 242 G C -0.836 174.004 174.900 -0.099 0.000 1.413 242 G CA -1.126 44.024 45.100 0.084 0.000 0.993 242 G HN 0.656 nan 8.290 nan 0.000 0.642 243 T N 1.046 115.547 114.554 -0.088 0.000 2.901 243 T HA 0.411 4.734 4.350 -0.044 0.000 0.301 243 T C 0.563 175.209 174.700 -0.090 0.000 1.012 243 T CA -0.092 61.936 62.100 -0.120 0.000 1.135 243 T CB 0.716 69.551 68.868 -0.055 0.000 0.936 243 T HN 0.448 nan 8.240 nan 0.000 0.539 244 L N 6.661 127.819 121.223 -0.108 0.000 2.385 244 L HA 0.280 4.594 4.340 -0.044 0.000 0.281 244 L C -1.711 175.092 176.870 -0.112 0.000 1.106 244 L CA -2.532 52.239 54.840 -0.115 0.000 0.856 244 L CB 0.085 42.076 42.059 -0.113 0.000 1.186 244 L HN 0.414 nan 8.230 nan 0.000 0.453 245 P HA 0.089 nan 4.420 nan 0.000 0.260 245 P C 1.079 178.267 177.300 -0.186 0.000 1.651 245 P CA -0.151 62.885 63.100 -0.107 0.000 1.139 245 P CB 0.642 32.255 31.700 -0.146 0.000 1.756 246 V N 3.291 123.173 119.914 -0.053 0.000 2.343 246 V HA -0.270 3.823 4.120 -0.044 0.000 0.247 246 V C 2.669 178.678 176.094 -0.140 0.000 1.051 246 V CA 2.279 64.511 62.300 -0.112 0.000 1.036 246 V CB -1.481 30.347 31.823 0.008 0.000 0.654 246 V HN 0.614 nan 8.190 nan 0.000 0.451 247 H N 0.197 119.239 119.070 -0.045 0.000 2.387 247 H HA -0.157 4.373 4.556 -0.044 0.000 0.299 247 H C 2.017 177.303 175.328 -0.071 0.000 1.090 247 H CA 1.652 57.696 56.048 -0.006 0.000 1.332 247 H CB -0.587 29.235 29.762 0.099 0.000 1.386 247 H HN 0.417 nan 8.280 nan 0.000 0.516 248 Q N 0.739 120.074 119.800 -0.775 0.000 2.050 248 Q HA -0.024 4.289 4.340 -0.044 0.000 0.202 248 Q C 2.852 178.647 176.000 -0.341 0.000 0.980 248 Q CA 1.149 56.641 55.803 -0.518 0.000 0.840 248 Q CB -0.109 28.323 28.738 -0.510 0.000 0.898 248 Q HN 0.529 nan 8.270 nan 0.000 0.424 249 I N 0.135 120.449 120.570 -0.427 0.000 2.252 249 I HA -0.231 3.913 4.170 -0.044 0.000 0.245 249 I C 2.350 178.267 176.117 -0.333 0.000 1.102 249 I CA 0.671 61.663 61.300 -0.514 0.000 1.385 249 I CB -0.241 37.272 38.000 -0.810 0.000 1.064 249 I HN -0.036 nan 8.210 nan 0.000 0.414 250 V N 0.975 120.682 119.914 -0.345 0.000 2.407 250 V HA -0.233 3.860 4.120 -0.044 0.000 0.248 250 V C 2.539 178.546 176.094 -0.144 0.000 1.055 250 V CA 2.199 64.307 62.300 -0.321 0.000 1.049 250 V CB -1.343 30.113 31.823 -0.613 0.000 0.662 250 V HN 0.586 nan 8.190 nan 0.000 0.455 251 G N -1.072 107.669 108.800 -0.098 0.000 2.421 251 G HA2 -0.327 3.607 3.960 -0.044 0.000 0.216 251 G HA3 -0.327 3.607 3.960 -0.044 0.000 0.216 251 G C 1.649 176.568 174.900 0.032 0.000 1.171 251 G CA 1.124 46.222 45.100 -0.004 0.000 0.775 251 G HN 0.425 nan 8.290 nan 0.000 0.543 252 M N 0.915 120.513 119.600 -0.003 0.000 2.108 252 M HA -0.013 4.440 4.480 -0.044 0.000 0.261 252 M C 2.615 178.941 176.300 0.043 0.000 1.066 252 M CA 2.029 57.355 55.300 0.043 0.000 1.107 252 M CB -0.401 32.181 32.600 -0.030 0.000 1.356 252 M HN 0.245 nan 8.290 nan 0.000 0.406 253 G N -0.335 108.454 108.800 -0.018 0.000 2.446 253 G HA2 -0.307 3.627 3.960 -0.044 0.000 0.217 253 G HA3 -0.307 3.627 3.960 -0.044 0.000 0.217 253 G C 1.217 176.165 174.900 0.079 0.000 1.168 253 G CA 1.429 46.533 45.100 0.008 0.000 0.771 253 G HN 0.551 nan 8.290 nan 0.000 0.551 254 E N 1.000 121.240 120.200 0.067 0.000 2.106 254 E HA 0.096 4.419 4.350 -0.044 0.000 0.192 254 E C 2.636 179.311 176.600 0.125 0.000 0.984 254 E CA 1.394 57.845 56.400 0.084 0.000 0.806 254 E CB -0.586 29.156 29.700 0.070 0.000 0.750 254 E HN 0.278 nan 8.360 nan 0.000 0.458 255 A N -0.444 122.480 122.820 0.173 0.000 1.933 255 A HA -0.167 4.126 4.320 -0.044 0.000 0.218 255 A C 1.939 179.639 177.584 0.195 0.000 1.175 255 A CA 1.533 53.692 52.037 0.203 0.000 0.628 255 A CB -0.891 18.260 19.000 0.251 0.000 0.814 255 A HN 0.419 nan 8.150 nan 0.000 0.444 256 Y N -0.632 119.676 120.300 0.014 0.000 2.337 256 Y HA -0.030 4.493 4.550 -0.044 0.000 0.293 256 Y C 2.496 178.386 175.900 -0.018 0.000 1.123 256 Y CA 1.123 59.211 58.100 -0.020 0.000 1.201 256 Y CB -0.357 38.072 38.460 -0.051 0.000 1.011 256 Y HN 0.291 nan 8.280 nan 0.000 0.545 257 R N 0.558 121.144 120.500 0.143 0.000 2.070 257 R HA -0.173 4.140 4.340 -0.044 0.000 0.233 257 R C 2.083 178.407 176.300 0.040 0.000 1.137 257 R CA 2.046 58.190 56.100 0.073 0.000 0.945 257 R CB -0.609 29.729 30.300 0.064 0.000 0.845 257 R HN 0.309 nan 8.270 nan 0.000 0.430 258 I N 0.904 121.501 120.570 0.044 0.000 2.151 258 I HA -0.301 3.842 4.170 -0.044 0.000 0.243 258 I C 2.646 178.759 176.117 -0.006 0.000 1.080 258 I CA 1.523 62.834 61.300 0.018 0.000 1.339 258 I CB -0.495 37.521 38.000 0.028 0.000 1.039 258 I HN 0.303 nan 8.210 nan 0.000 0.409 259 A N 0.469 123.280 122.820 -0.016 0.000 1.940 259 A HA -0.284 4.010 4.320 -0.044 0.000 0.219 259 A C 2.406 179.953 177.584 -0.063 0.000 1.176 259 A CA 2.027 54.029 52.037 -0.059 0.000 0.631 259 A CB -0.588 18.323 19.000 -0.148 0.000 0.814 259 A HN 0.390 nan 8.150 nan 0.000 0.446 260 K N -0.626 119.746 120.400 -0.047 0.000 2.057 260 K HA -0.167 4.127 4.320 -0.044 0.000 0.207 260 K C 1.852 178.434 176.600 -0.030 0.000 1.049 260 K CA 1.456 57.720 56.287 -0.038 0.000 0.931 260 K CB -0.089 32.400 32.500 -0.019 0.000 0.714 260 K HN 0.435 nan 8.250 nan 0.000 0.440 261 E N 0.670 120.857 120.200 -0.022 0.000 2.047 261 E HA -0.175 4.148 4.350 -0.044 0.000 0.191 261 E C 1.585 178.166 176.600 -0.032 0.000 0.987 261 E CA 1.420 57.807 56.400 -0.022 0.000 0.799 261 E CB 0.011 29.702 29.700 -0.016 0.000 0.752 261 E HN 0.474 nan 8.360 nan 0.000 0.449 262 E N -0.229 119.947 120.200 -0.040 0.000 2.460 262 E HA 0.130 4.453 4.350 -0.044 0.000 0.200 262 E C 1.905 178.472 176.600 -0.055 0.000 1.011 262 E CA -0.274 56.095 56.400 -0.052 0.000 0.912 262 E CB 0.116 29.776 29.700 -0.068 0.000 0.953 262 E HN 0.094 nan 8.360 nan 0.000 0.494 263 M N 1.150 120.719 119.600 -0.051 0.000 2.088 263 M HA -0.277 4.176 4.480 -0.044 0.000 0.256 263 M C 2.319 178.590 176.300 -0.048 0.000 1.071 263 M CA 2.109 57.378 55.300 -0.052 0.000 1.097 263 M CB -0.089 32.476 32.600 -0.057 0.000 1.315 263 M HN 0.214 nan 8.290 nan 0.000 0.406 264 A N -0.798 121.996 122.820 -0.043 0.000 1.858 264 A HA -0.180 4.113 4.320 -0.044 0.000 0.216 264 A C 2.083 179.643 177.584 -0.040 0.000 1.190 264 A CA 2.405 54.419 52.037 -0.038 0.000 0.617 264 A CB -1.363 17.618 19.000 -0.032 0.000 0.827 264 A HN 0.575 nan 8.150 nan 0.000 0.443 265 T N -0.578 113.950 114.554 -0.042 0.000 2.674 265 T HA -0.147 4.176 4.350 -0.044 0.000 0.265 265 T C 1.961 176.629 174.700 -0.053 0.000 1.039 265 T CA 1.827 63.900 62.100 -0.045 0.000 1.150 265 T CB -0.273 68.567 68.868 -0.046 0.000 0.864 265 T HN 0.628 nan 8.240 nan 0.000 0.427 266 E N 0.762 120.924 120.200 -0.064 0.000 2.077 266 E HA -0.086 4.237 4.350 -0.044 0.000 0.193 266 E C 2.046 178.607 176.600 -0.064 0.000 0.989 266 E CA 1.140 57.494 56.400 -0.077 0.000 0.800 266 E CB -0.268 29.376 29.700 -0.094 0.000 0.746 266 E HN 0.246 nan 8.360 nan 0.000 0.452 267 M N 0.380 119.947 119.600 -0.054 0.000 2.296 267 M HA -0.042 4.411 4.480 -0.044 0.000 0.265 267 M C 1.887 178.160 176.300 -0.044 0.000 1.064 267 M CA 1.085 56.355 55.300 -0.050 0.000 1.109 267 M CB -0.735 31.836 32.600 -0.049 0.000 1.396 267 M HN 0.088 nan 8.290 nan 0.000 0.430 268 E N 0.507 120.683 120.200 -0.041 0.000 2.072 268 E HA -0.144 4.180 4.350 -0.044 0.000 0.191 268 E C 2.088 178.667 176.600 -0.034 0.000 0.985 268 E CA 1.053 57.432 56.400 -0.034 0.000 0.801 268 E CB -0.274 29.407 29.700 -0.031 0.000 0.750 268 E HN 0.409 nan 8.360 nan 0.000 0.452 269 R N 0.064 120.540 120.500 -0.041 0.000 2.083 269 R HA -0.086 4.227 4.340 -0.044 0.000 0.237 269 R C 2.551 178.827 176.300 -0.039 0.000 1.137 269 R CA 1.246 57.321 56.100 -0.041 0.000 0.951 269 R CB -0.273 29.995 30.300 -0.054 0.000 0.851 269 R HN 0.181 nan 8.270 nan 0.000 0.434 270 L N -0.126 121.068 121.223 -0.047 0.000 2.093 270 L HA -0.130 4.184 4.340 -0.044 0.000 0.208 270 L C 2.860 179.713 176.870 -0.028 0.000 1.085 270 L CA 1.214 56.027 54.840 -0.044 0.000 0.755 270 L CB -0.492 41.532 42.059 -0.058 0.000 0.904 270 L HN 0.263 nan 8.230 nan 0.000 0.435 271 R N 0.398 120.881 120.500 -0.028 0.000 2.081 271 R HA -0.148 4.165 4.340 -0.044 0.000 0.235 271 R C 2.291 178.586 176.300 -0.009 0.000 1.131 271 R CA 1.497 57.585 56.100 -0.020 0.000 0.960 271 R CB -0.502 29.783 30.300 -0.025 0.000 0.856 271 R HN 0.396 nan 8.270 nan 0.000 0.436 272 G N 1.066 109.860 108.800 -0.011 0.000 2.469 272 G HA2 -0.264 3.669 3.960 -0.044 0.000 0.219 272 G HA3 -0.264 3.669 3.960 -0.044 0.000 0.219 272 G C 1.441 176.342 174.900 0.002 0.000 1.150 272 G CA 0.889 45.986 45.100 -0.005 0.000 0.763 272 G HN 0.254 nan 8.290 nan 0.000 0.561 273 L N -0.293 120.928 121.223 -0.002 0.000 2.072 273 L HA 0.037 4.350 4.340 -0.044 0.000 0.205 273 L C 2.953 179.831 176.870 0.013 0.000 1.079 273 L CA 0.845 55.688 54.840 0.005 0.000 0.752 273 L CB -0.443 41.617 42.059 0.002 0.000 0.906 273 L HN 0.127 nan 8.230 nan 0.000 0.436 274 R N 1.245 121.754 120.500 0.015 0.000 2.083 274 R HA -0.192 4.122 4.340 -0.044 0.000 0.237 274 R C 1.725 178.063 176.300 0.063 0.000 1.137 274 R CA 2.197 58.314 56.100 0.029 0.000 0.951 274 R CB -0.675 29.633 30.300 0.014 0.000 0.851 274 R HN 0.525 nan 8.270 nan 0.000 0.434 275 N N 0.002 118.737 118.700 0.058 0.000 2.166 275 N HA -0.165 4.549 4.740 -0.044 0.000 0.186 275 N C 2.093 177.648 175.510 0.076 0.000 1.019 275 N CA 0.828 53.934 53.050 0.093 0.000 0.856 275 N CB -0.164 38.357 38.487 0.058 0.000 0.993 275 N HN 0.247 nan 8.380 nan 0.000 0.426 276 R N 0.996 121.516 120.500 0.033 0.000 2.081 276 R HA -0.132 4.181 4.340 -0.044 0.000 0.235 276 R C 2.200 178.498 176.300 -0.004 0.000 1.131 276 R CA 1.059 57.163 56.100 0.007 0.000 0.960 276 R CB -0.299 30.001 30.300 0.001 0.000 0.856 276 R HN 0.162 nan 8.270 nan 0.000 0.436 277 L N 0.518 121.744 121.223 0.004 0.000 1.994 277 L HA -0.198 4.116 4.340 -0.044 0.000 0.208 277 L C 2.022 178.906 176.870 0.022 0.000 1.071 277 L CA 1.897 56.716 54.840 -0.035 0.000 0.745 277 L CB -0.976 41.026 42.059 -0.095 0.000 0.892 277 L HN 0.383 nan 8.230 nan 0.000 0.431 278 W N 0.212 121.451 121.300 -0.102 0.000 2.358 278 W HA -0.257 4.381 4.660 -0.035 0.000 0.303 278 W C 2.092 178.572 176.519 -0.065 0.000 1.208 278 W CA 1.281 58.577 57.345 -0.082 0.000 1.274 278 W CB -0.162 29.264 29.460 -0.058 0.000 1.138 278 W HN 0.325 nan 8.180 nan 0.000 0.515 279 N N 0.650 119.244 118.700 -0.176 0.000 2.094 279 N HA -0.153 4.561 4.740 -0.044 0.000 0.191 279 N C 1.908 177.252 175.510 -0.276 0.000 1.023 279 N CA 2.183 55.069 53.050 -0.274 0.000 0.857 279 N CB -1.301 37.115 38.487 -0.118 0.000 1.013 279 N HN 0.299 nan 8.380 nan 0.000 0.426 280 G N 0.771 109.461 108.800 -0.184 0.000 2.443 280 G HA2 -0.087 3.846 3.960 -0.044 0.000 0.219 280 G HA3 -0.087 3.846 3.960 -0.044 0.000 0.219 280 G C 1.408 176.202 174.900 -0.177 0.000 1.131 280 G CA 0.647 45.657 45.100 -0.151 0.000 0.775 280 G HN 0.505 nan 8.290 nan 0.000 0.547 281 I N -1.568 118.859 120.570 -0.238 0.000 4.181 281 I HA 0.283 4.427 4.170 -0.044 0.000 0.331 281 I C 2.107 177.992 176.117 -0.388 0.000 1.312 281 I CA 0.386 61.572 61.300 -0.191 0.000 1.146 281 I CB 0.085 38.086 38.000 0.001 0.000 1.074 281 I HN 0.133 nan 8.210 nan 0.000 0.402 282 K N 0.664 120.580 120.400 -0.807 0.000 2.283 282 K HA -0.054 4.240 4.320 -0.044 0.000 0.202 282 K C 0.285 176.590 176.600 -0.491 0.000 1.048 282 K CA 1.193 56.824 56.287 -1.093 0.000 0.948 282 K CB -0.269 31.248 32.500 -1.639 0.000 0.742 282 K HN 0.252 nan 8.250 nan 0.000 0.458 283 D N 1.331 121.531 120.400 -0.333 0.000 2.370 283 D HA 0.188 4.802 4.640 -0.044 0.000 0.230 283 D C 0.016 176.260 176.300 -0.093 0.000 1.143 283 D CA 0.040 53.935 54.000 -0.175 0.000 0.834 283 D CB 0.016 40.733 40.800 -0.139 0.000 0.944 283 D HN 0.258 nan 8.370 nan 0.000 0.504 284 I N 1.079 121.594 120.570 -0.093 0.000 2.428 284 I HA 0.043 4.186 4.170 -0.044 0.000 0.289 284 I C 1.106 177.228 176.117 0.008 0.000 1.019 284 I CA -0.458 60.836 61.300 -0.010 0.000 1.351 284 I CB 1.152 39.169 38.000 0.027 0.000 1.412 284 I HN -0.287 nan 8.210 nan 0.000 0.513 285 E N 5.433 125.698 120.200 0.109 0.000 2.415 285 E HA -0.017 4.306 4.350 -0.044 0.000 0.262 285 E C -0.176 176.491 176.600 0.111 0.000 1.038 285 E CA 0.053 56.567 56.400 0.190 0.000 0.921 285 E CB 0.378 30.366 29.700 0.481 0.000 0.950 285 E HN 0.407 nan 8.360 nan 0.000 0.438 286 E N -0.576 119.636 120.200 0.019 0.000 2.252 286 E HA -0.190 4.133 4.350 -0.044 0.000 0.218 286 E C -0.795 175.661 176.600 -0.241 0.000 1.253 286 E CA 0.781 57.107 56.400 -0.123 0.000 0.705 286 E CB -1.853 27.858 29.700 0.019 0.000 1.172 286 E HN 0.329 nan 8.360 nan 0.000 0.369 287 V N -2.243 117.432 119.914 -0.399 0.000 2.715 287 V HA 0.792 4.885 4.120 -0.044 0.000 0.310 287 V C -0.442 175.341 176.094 -0.519 0.000 1.054 287 V CA -0.897 61.195 62.300 -0.347 0.000 0.928 287 V CB 1.888 33.585 31.823 -0.210 0.000 1.007 287 V HN 0.124 nan 8.190 nan 0.000 0.437 288 Y N 2.973 123.228 120.300 -0.074 0.000 2.442 288 Y HA 0.682 5.204 4.550 -0.048 0.000 0.344 288 Y C -0.349 175.471 175.900 -0.133 0.000 0.976 288 Y CA -0.896 57.179 58.100 -0.041 0.000 1.040 288 Y CB 2.111 40.523 38.460 -0.080 0.000 1.228 288 Y HN 0.762 nan 8.280 nan 0.000 0.451 289 L N 4.808 125.979 121.223 -0.086 0.000 2.319 289 L HA 0.392 4.706 4.340 -0.044 0.000 0.280 289 L C -0.719 176.038 176.870 -0.188 0.000 1.099 289 L CA -0.264 54.345 54.840 -0.385 0.000 0.828 289 L CB 0.158 41.759 42.059 -0.764 0.000 1.150 289 L HN 0.553 nan 8.230 nan 0.000 0.442 290 N N 4.823 123.414 118.700 -0.181 0.000 2.422 290 N HA 0.676 5.389 4.740 -0.044 0.000 0.266 290 N C 0.296 175.724 175.510 -0.136 0.000 1.007 290 N CA 0.501 53.476 53.050 -0.126 0.000 0.941 290 N CB 1.581 40.003 38.487 -0.108 0.000 1.115 290 N HN 0.938 nan 8.380 nan 0.000 0.492 291 G N 1.483 110.219 108.800 -0.106 0.000 2.384 291 G HA2 -0.126 3.808 3.960 -0.044 0.000 0.200 291 G HA3 -0.126 3.808 3.960 -0.044 0.000 0.200 291 G C -1.772 173.078 174.900 -0.083 0.000 1.205 291 G CA -0.619 44.427 45.100 -0.090 0.000 1.116 291 G HN 0.578 nan 8.290 nan 0.000 0.547 292 D N -0.562 119.793 120.400 -0.075 0.000 2.738 292 D HA 0.374 4.987 4.640 -0.044 0.000 0.218 292 D C 0.974 177.226 176.300 -0.080 0.000 1.345 292 D CA -0.622 53.347 54.000 -0.050 0.000 0.943 292 D CB 1.711 42.542 40.800 0.052 0.000 1.514 292 D HN 0.300 nan 8.370 nan 0.000 0.585 293 L N 3.804 124.951 121.223 -0.126 0.000 2.046 293 L HA -0.078 4.235 4.340 -0.044 0.000 0.208 293 L C 2.202 179.002 176.870 -0.116 0.000 1.077 293 L CA 1.913 56.675 54.840 -0.130 0.000 0.747 293 L CB -0.504 41.477 42.059 -0.130 0.000 0.896 293 L HN 0.571 nan 8.230 nan 0.000 0.432 294 E N -0.696 119.408 120.200 -0.159 0.000 2.072 294 E HA -0.187 4.137 4.350 -0.044 0.000 0.191 294 E C 0.640 177.027 176.600 -0.356 0.000 0.985 294 E CA 1.395 57.627 56.400 -0.281 0.000 0.801 294 E CB -0.089 29.370 29.700 -0.402 0.000 0.750 294 E HN 0.661 nan 8.360 nan 0.000 0.452 295 H N -0.863 118.187 119.070 -0.033 0.000 2.452 295 H HA 0.555 5.110 4.556 -0.001 0.000 0.240 295 H C -0.407 174.893 175.328 -0.046 0.000 1.498 295 H CA -0.075 55.956 56.048 -0.029 0.000 1.142 295 H CB 0.933 30.685 29.762 -0.017 0.000 1.599 295 H HN 0.142 nan 8.280 nan 0.000 0.527 296 G N 0.064 108.865 108.800 0.001 0.000 2.638 296 G HA2 0.571 4.505 3.960 -0.044 0.000 0.302 296 G HA3 0.571 4.505 3.960 -0.044 0.000 0.302 296 G C -0.535 174.333 174.900 -0.053 0.000 1.365 296 G CA -0.701 44.379 45.100 -0.034 0.000 0.987 296 G HN 0.457 nan 8.290 nan 0.000 0.495 297 A N 2.658 125.439 122.820 -0.065 0.000 2.520 297 A HA 0.498 4.791 4.320 -0.044 0.000 0.235 297 A C -0.567 176.981 177.584 -0.059 0.000 1.065 297 A CA -0.563 51.429 52.037 -0.076 0.000 0.764 297 A CB 0.378 19.330 19.000 -0.081 0.000 1.002 297 A HN 0.479 nan 8.150 nan 0.000 0.502 298 P HA -0.108 nan 4.420 nan 0.000 0.226 298 P C 0.463 177.742 177.300 -0.034 0.000 1.153 298 P CA 1.230 64.303 63.100 -0.045 0.000 0.777 298 P CB 0.041 31.713 31.700 -0.047 0.000 0.794 299 N N -0.568 118.111 118.700 -0.034 0.000 2.205 299 N HA 0.091 4.805 4.740 -0.044 0.000 0.201 299 N C 0.198 175.715 175.510 0.012 0.000 1.128 299 N CA -0.143 52.895 53.050 -0.021 0.000 0.867 299 N CB 0.245 38.709 38.487 -0.039 0.000 0.996 299 N HN 0.189 nan 8.380 nan 0.000 0.503 300 I N 1.058 121.631 120.570 0.005 0.000 2.433 300 I HA 0.363 4.507 4.170 -0.044 0.000 0.292 300 I C -1.258 174.875 176.117 0.026 0.000 1.001 300 I CA -1.064 60.251 61.300 0.025 0.000 1.119 300 I CB 2.296 40.293 38.000 -0.004 0.000 1.289 300 I HN -0.128 nan 8.210 nan 0.000 0.438 301 L N 7.183 128.463 121.223 0.095 0.000 2.441 301 L HA 0.495 4.808 4.340 -0.044 0.000 0.270 301 L C -0.975 175.999 176.870 0.172 0.000 0.973 301 L CA -0.140 54.762 54.840 0.103 0.000 0.842 301 L CB 1.472 43.628 42.059 0.163 0.000 1.239 301 L HN 0.506 nan 8.230 nan 0.000 0.406 302 N N 4.419 123.133 118.700 0.023 0.000 2.407 302 N HA 0.623 5.336 4.740 -0.044 0.000 0.277 302 N C -1.839 173.639 175.510 -0.054 0.000 0.995 302 N CA -0.159 52.885 53.050 -0.010 0.000 0.903 302 N CB 2.071 40.517 38.487 -0.067 0.000 1.218 302 N HN 0.376 nan 8.380 nan 0.000 0.487 303 V N 1.808 121.718 119.914 -0.008 0.000 2.709 303 V HA 0.433 4.527 4.120 -0.044 0.000 0.308 303 V C -0.212 175.736 176.094 -0.244 0.000 1.062 303 V CA -0.778 61.442 62.300 -0.134 0.000 0.901 303 V CB 1.955 33.733 31.823 -0.074 0.000 1.003 303 V HN 0.639 nan 8.190 nan 0.000 0.425 304 S N 3.988 119.539 115.700 -0.250 0.000 2.525 304 S HA 0.784 5.228 4.470 -0.044 0.000 0.290 304 S C -0.926 173.482 174.600 -0.321 0.000 1.152 304 S CA -0.319 57.788 58.200 -0.154 0.000 1.072 304 S CB 0.854 64.038 63.200 -0.027 0.000 1.027 304 S HN 0.443 nan 8.310 nan 0.000 0.500 305 F N 1.986 121.973 119.950 0.062 0.000 2.449 305 F HA 0.411 4.914 4.527 -0.039 0.000 0.342 305 F C 0.596 176.357 175.800 -0.064 0.000 1.127 305 F CA -1.042 56.964 58.000 0.011 0.000 0.975 305 F CB 0.878 39.869 39.000 -0.016 0.000 1.146 305 F HN 0.383 nan 8.300 nan 0.000 0.444 306 N N 1.858 120.557 118.700 -0.002 0.000 2.530 306 N HA 0.147 4.860 4.740 -0.044 0.000 0.277 306 N C -0.308 175.005 175.510 -0.328 0.000 1.168 306 N CA 0.102 52.943 53.050 -0.348 0.000 0.979 306 N CB 0.286 38.389 38.487 -0.641 0.000 1.141 306 N HN 0.565 nan 8.380 nan 0.000 0.459 307 Y N -2.490 117.854 120.300 0.073 0.000 4.490 307 Y HA -0.232 4.292 4.550 -0.042 0.000 0.233 307 Y C 0.005 175.898 175.900 -0.011 0.000 1.101 307 Y CA 0.203 58.339 58.100 0.060 0.000 2.010 307 Y CB -2.567 35.990 38.460 0.160 0.000 1.622 307 Y HN 0.259 nan 8.280 nan 0.000 0.675 308 V N -3.129 116.828 119.914 0.072 0.000 2.914 308 V HA 0.740 4.833 4.120 -0.044 0.000 0.314 308 V C 0.184 176.297 176.094 0.031 0.000 1.084 308 V CA -1.714 60.599 62.300 0.021 0.000 0.963 308 V CB 2.435 34.228 31.823 -0.049 0.000 1.025 308 V HN 0.131 nan 8.190 nan 0.000 0.432 309 E N 2.432 122.638 120.200 0.009 0.000 2.289 309 E HA 0.377 4.700 4.350 -0.044 0.000 0.278 309 E C 1.241 177.832 176.600 -0.016 0.000 1.032 309 E CA 0.267 56.664 56.400 -0.004 0.000 0.854 309 E CB 1.711 31.399 29.700 -0.020 0.000 1.046 309 E HN 1.001 nan 8.360 nan 0.000 0.409 310 G N 3.026 111.821 108.800 -0.007 0.000 2.476 310 G HA2 -0.347 3.586 3.960 -0.044 0.000 0.218 310 G HA3 -0.347 3.586 3.960 -0.044 0.000 0.218 310 G C 1.266 176.158 174.900 -0.015 0.000 1.164 310 G CA 0.671 45.784 45.100 0.021 0.000 0.768 310 G HN 0.626 nan 8.290 nan 0.000 0.560 311 E N 0.226 120.393 120.200 -0.055 0.000 2.085 311 E HA -0.118 4.205 4.350 -0.044 0.000 0.194 311 E C 2.746 179.323 176.600 -0.038 0.000 0.994 311 E CA 1.199 57.572 56.400 -0.046 0.000 0.801 311 E CB -0.066 29.596 29.700 -0.064 0.000 0.743 311 E HN 0.424 nan 8.360 nan 0.000 0.453 312 S N 0.984 116.659 115.700 -0.042 0.000 2.383 312 S HA -0.095 4.348 4.470 -0.044 0.000 0.227 312 S C 1.928 176.493 174.600 -0.058 0.000 1.026 312 S CA 0.389 58.563 58.200 -0.043 0.000 0.981 312 S CB -0.169 63.006 63.200 -0.041 0.000 0.818 312 S HN 0.305 nan 8.310 nan 0.000 0.472 313 L N 0.801 121.981 121.223 -0.071 0.000 1.989 313 L HA -0.130 4.183 4.340 -0.044 0.000 0.211 313 L C 2.323 179.138 176.870 -0.092 0.000 1.071 313 L CA 1.649 56.422 54.840 -0.112 0.000 0.749 313 L CB -0.362 41.623 42.059 -0.123 0.000 0.890 313 L HN 0.306 nan 8.230 nan 0.000 0.431 314 I N -0.832 119.703 120.570 -0.059 0.000 2.315 314 I HA -0.319 3.825 4.170 -0.044 0.000 0.248 314 I C 2.408 178.506 176.117 -0.032 0.000 1.117 314 I CA 1.213 62.486 61.300 -0.045 0.000 1.404 314 I CB -0.030 37.952 38.000 -0.029 0.000 1.071 314 I HN 0.259 nan 8.210 nan 0.000 0.419 315 M N 0.253 119.836 119.600 -0.029 0.000 2.132 315 M HA -0.083 4.370 4.480 -0.044 0.000 0.263 315 M C 2.441 178.729 176.300 -0.019 0.000 1.065 315 M CA 1.858 57.147 55.300 -0.019 0.000 1.122 315 M CB -1.400 31.190 32.600 -0.017 0.000 1.365 315 M HN 0.399 nan 8.290 nan 0.000 0.411 316 A N -0.137 122.661 122.820 -0.036 0.000 1.978 316 A HA -0.124 4.170 4.320 -0.044 0.000 0.220 316 A C 1.845 179.415 177.584 -0.025 0.000 1.170 316 A CA 1.179 53.192 52.037 -0.040 0.000 0.636 316 A CB -0.815 18.142 19.000 -0.072 0.000 0.810 316 A HN 0.528 nan 8.150 nan 0.000 0.448 317 L N -0.002 121.208 121.223 -0.023 0.000 2.783 317 L HA 0.071 4.385 4.340 -0.044 0.000 0.236 317 L C 1.812 178.706 176.870 0.040 0.000 1.225 317 L CA 0.329 55.178 54.840 0.015 0.000 1.026 317 L CB -0.263 41.801 42.059 0.009 0.000 1.314 317 L HN 0.547 nan 8.230 nan 0.000 0.489 318 K N -1.120 119.299 120.400 0.031 0.000 2.442 318 K HA -0.176 4.118 4.320 -0.044 0.000 0.198 318 K C 0.613 177.248 176.600 0.058 0.000 1.044 318 K CA 1.221 57.529 56.287 0.035 0.000 0.948 318 K CB 0.013 32.528 32.500 0.024 0.000 0.762 318 K HN 0.175 nan 8.250 nan 0.000 0.472 319 D N 1.096 121.552 120.400 0.093 0.000 2.310 319 D HA 0.027 4.640 4.640 -0.044 0.000 0.212 319 D C 0.395 176.766 176.300 0.118 0.000 0.965 319 D CA 0.749 54.823 54.000 0.124 0.000 0.879 319 D CB 0.061 41.013 40.800 0.253 0.000 0.921 319 D HN 0.282 nan 8.370 nan 0.000 0.510 320 L N -0.000 121.293 121.223 0.117 0.000 2.334 320 L HA 0.603 4.916 4.340 -0.044 0.000 0.276 320 L C -0.062 176.843 176.870 0.058 0.000 1.014 320 L CA -1.226 53.682 54.840 0.114 0.000 0.815 320 L CB 2.027 44.186 42.059 0.167 0.000 1.268 320 L HN -0.290 nan 8.230 nan 0.000 0.428 321 A N 3.592 126.434 122.820 0.037 0.000 2.366 321 A HA 0.667 4.960 4.320 -0.044 0.000 0.322 321 A C -0.133 177.380 177.584 -0.118 0.000 1.397 321 A CA -0.408 51.616 52.037 -0.022 0.000 0.984 321 A CB 0.122 19.138 19.000 0.026 0.000 1.149 321 A HN 0.570 nan 8.150 nan 0.000 0.540 322 V N -0.419 119.435 119.914 -0.099 0.000 3.084 322 V HA 0.940 5.034 4.120 -0.044 0.000 0.311 322 V C -0.047 175.967 176.094 -0.134 0.000 1.311 322 V CA -0.593 61.617 62.300 -0.150 0.000 1.062 322 V CB 1.383 33.078 31.823 -0.213 0.000 1.113 322 V HN 0.757 nan 8.190 nan 0.000 0.468 323 S N -0.918 114.688 115.700 -0.157 0.000 2.541 323 S HA 0.598 5.042 4.470 -0.044 0.000 0.280 323 S C 0.471 174.997 174.600 -0.123 0.000 1.112 323 S CA 0.159 58.293 58.200 -0.110 0.000 0.925 323 S CB 1.927 65.076 63.200 -0.085 0.000 1.067 323 S HN 1.767 nan 8.310 nan 0.000 0.479 324 S N 2.364 118.017 115.700 -0.078 0.000 2.524 324 S HA 0.354 4.797 4.470 -0.044 0.000 0.215 324 S C 1.424 175.984 174.600 -0.066 0.000 0.986 324 S CA 0.722 58.883 58.200 -0.065 0.000 0.911 324 S CB 0.063 63.251 63.200 -0.019 0.000 0.805 324 S HN 2.075 nan 8.310 nan 0.000 0.501 325 G N 1.043 109.805 108.800 -0.063 0.000 2.168 325 G HA2 -0.285 3.648 3.960 -0.044 0.000 0.263 325 G HA3 -0.285 3.648 3.960 -0.044 0.000 0.263 325 G C 0.295 175.159 174.900 -0.060 0.000 0.977 325 G CA 0.379 45.435 45.100 -0.072 0.000 0.659 325 G HN 0.648 nan 8.290 nan 0.000 0.533 326 S N -0.241 115.437 115.700 -0.036 0.000 2.598 326 S HA 0.664 5.108 4.470 -0.044 0.000 0.256 326 S C 0.781 175.388 174.600 0.012 0.000 1.350 326 S CA 0.724 58.916 58.200 -0.014 0.000 0.984 326 S CB 1.159 64.394 63.200 0.059 0.000 0.930 326 S HN 1.761 nan 8.310 nan 0.000 0.577 334 E N 5.739 125.998 120.200 0.099 0.000 2.313 334 E HA 0.506 4.829 4.350 -0.044 0.000 0.276 334 E C -2.265 174.255 176.600 -0.132 0.000 1.031 334 E CA -1.391 55.026 56.400 0.027 0.000 0.857 334 E CB 0.480 30.186 29.700 0.011 0.000 1.040 334 E HN 0.354 nan 8.360 nan 0.000 0.408 335 P HA -0.034 nan 4.420 nan 0.000 0.273 335 P C -0.289 176.881 177.300 -0.217 0.000 1.250 335 P CA -0.463 62.310 63.100 -0.545 0.000 0.793 335 P CB 0.613 31.942 31.700 -0.618 0.000 1.011 336 S N 0.690 116.270 115.700 -0.200 0.000 2.596 336 S HA -0.097 4.347 4.470 -0.044 0.000 0.298 336 S C 1.225 175.736 174.600 -0.148 0.000 1.255 336 S CA -0.230 57.867 58.200 -0.171 0.000 1.083 336 S CB -0.830 62.244 63.200 -0.210 0.000 0.837 336 S HN 0.447 nan 8.310 nan 0.000 0.499 337 Y N 4.249 124.489 120.300 -0.100 0.000 2.421 337 Y HA 0.046 4.569 4.550 -0.044 0.000 0.292 337 Y C 1.580 177.435 175.900 -0.074 0.000 1.136 337 Y CA 1.020 59.067 58.100 -0.088 0.000 1.255 337 Y CB -0.745 37.663 38.460 -0.087 0.000 0.991 337 Y HN 0.419 nan 8.280 nan 0.000 0.552 338 V N 1.315 120.831 119.914 -0.663 0.000 2.323 338 V HA -0.258 3.836 4.120 -0.044 0.000 0.244 338 V C 2.538 178.505 176.094 -0.212 0.000 1.041 338 V CA 1.843 63.878 62.300 -0.442 0.000 1.025 338 V CB -0.660 30.871 31.823 -0.487 0.000 0.656 338 V HN 0.502 nan 8.190 nan 0.000 0.451 339 L N -0.496 120.605 121.223 -0.204 0.000 2.046 339 L HA -0.178 4.136 4.340 -0.044 0.000 0.208 339 L C 2.802 179.612 176.870 -0.100 0.000 1.077 339 L CA 1.634 56.391 54.840 -0.138 0.000 0.747 339 L CB -0.683 41.294 42.059 -0.137 0.000 0.896 339 L HN 0.254 nan 8.230 nan 0.000 0.432 340 R N 0.080 120.529 120.500 -0.085 0.000 2.105 340 R HA -0.155 4.158 4.340 -0.044 0.000 0.239 340 R C 2.403 178.685 176.300 -0.030 0.000 1.135 340 R CA 1.372 57.444 56.100 -0.048 0.000 0.967 340 R CB -0.509 29.778 30.300 -0.023 0.000 0.861 340 R HN 0.370 nan 8.270 nan 0.000 0.442 341 A N 1.299 124.106 122.820 -0.021 0.000 1.930 341 A HA -0.083 4.210 4.320 -0.044 0.000 0.217 341 A C 2.152 179.724 177.584 -0.020 0.000 1.175 341 A CA 0.966 53.001 52.037 -0.003 0.000 0.627 341 A CB -0.427 18.587 19.000 0.025 0.000 0.815 341 A HN 0.175 nan 8.150 nan 0.000 0.443 342 L N -1.745 119.452 121.223 -0.044 0.000 2.275 342 L HA -0.005 4.308 4.340 -0.044 0.000 0.215 342 L C 1.899 178.740 176.870 -0.048 0.000 1.119 342 L CA 0.987 55.799 54.840 -0.048 0.000 0.790 342 L CB -0.380 41.639 42.059 -0.067 0.000 0.919 342 L HN 0.641 nan 8.230 nan 0.000 0.443 343 G N -0.808 107.962 108.800 -0.049 0.000 2.205 343 G HA2 -0.179 3.754 3.960 -0.044 0.000 0.180 343 G HA3 -0.179 3.754 3.960 -0.044 0.000 0.180 343 G C 0.258 175.119 174.900 -0.065 0.000 1.004 343 G CA -0.510 44.561 45.100 -0.048 0.000 0.670 343 G HN 0.117 nan 8.290 nan 0.000 0.496 344 L N 1.928 123.101 121.223 -0.084 0.000 2.485 344 L HA 0.267 4.580 4.340 -0.044 0.000 0.275 344 L C 1.134 177.960 176.870 -0.074 0.000 1.207 344 L CA -0.078 54.700 54.840 -0.103 0.000 0.855 344 L CB 0.010 41.998 42.059 -0.118 0.000 1.114 344 L HN 0.560 nan 8.230 nan 0.000 0.485 345 N N 0.491 119.149 118.700 -0.070 0.000 2.340 345 N HA -0.058 4.656 4.740 -0.044 0.000 0.236 345 N C 0.226 175.721 175.510 -0.025 0.000 1.296 345 N CA -0.314 52.714 53.050 -0.036 0.000 0.896 345 N CB 0.505 38.978 38.487 -0.023 0.000 1.127 345 N HN 0.460 nan 8.380 nan 0.000 0.442 346 D N -0.135 120.267 120.400 0.004 0.000 2.182 346 D HA -0.133 4.480 4.640 -0.044 0.000 0.201 346 D C 1.181 177.535 176.300 0.089 0.000 0.986 346 D CA 1.386 55.402 54.000 0.027 0.000 0.847 346 D CB -0.104 40.736 40.800 0.067 0.000 0.942 346 D HN 0.692 nan 8.370 nan 0.000 0.467 347 E N 0.035 120.287 120.200 0.087 0.000 2.072 347 E HA -0.017 4.307 4.350 -0.044 0.000 0.190 347 E C 2.144 178.793 176.600 0.082 0.000 0.982 347 E CA 0.229 56.696 56.400 0.111 0.000 0.803 347 E CB -0.156 29.588 29.700 0.073 0.000 0.755 347 E HN 0.208 nan 8.360 nan 0.000 0.453 348 L N 0.251 121.481 121.223 0.012 0.000 2.056 348 L HA -0.152 4.161 4.340 -0.044 0.000 0.207 348 L C 2.277 179.141 176.870 -0.011 0.000 1.078 348 L CA 1.169 55.995 54.840 -0.023 0.000 0.749 348 L CB -0.391 41.604 42.059 -0.106 0.000 0.901 348 L HN 0.214 nan 8.230 nan 0.000 0.433 349 A N -1.099 121.698 122.820 -0.038 0.000 1.883 349 A HA -0.276 4.018 4.320 -0.044 0.000 0.217 349 A C 2.071 179.613 177.584 -0.070 0.000 1.186 349 A CA 1.499 53.487 52.037 -0.080 0.000 0.624 349 A CB -0.852 18.071 19.000 -0.127 0.000 0.822 349 A HN 0.459 nan 8.150 nan 0.000 0.444 350 H N 0.640 119.703 119.070 -0.012 0.000 2.352 350 H HA -0.085 4.445 4.556 -0.043 0.000 0.299 350 H C 1.576 176.911 175.328 0.011 0.000 1.097 350 H CA 1.737 57.783 56.048 -0.003 0.000 1.311 350 H CB -0.277 29.486 29.762 0.001 0.000 1.377 350 H HN 0.584 nan 8.280 nan 0.000 0.504 351 S N 0.682 116.480 115.700 0.163 0.000 2.945 351 S HA 0.319 4.762 4.470 -0.044 0.000 0.227 351 S C -0.104 174.629 174.600 0.222 0.000 1.353 351 S CA -0.600 57.696 58.200 0.159 0.000 1.236 351 S CB 0.145 63.429 63.200 0.141 0.000 1.069 351 S HN 0.025 nan 8.310 nan 0.000 0.509 352 S N 1.829 117.611 115.700 0.137 0.000 2.513 352 S HA 0.679 5.123 4.470 -0.044 0.000 0.299 352 S C -0.674 173.959 174.600 0.056 0.000 1.087 352 S CA -0.780 57.485 58.200 0.108 0.000 1.012 352 S CB 1.015 64.214 63.200 -0.002 0.000 1.044 352 S HN 0.483 nan 8.310 nan 0.000 0.485 353 I N 2.360 122.953 120.570 0.040 0.000 2.466 353 I HA 0.404 4.548 4.170 -0.044 0.000 0.289 353 I C 0.113 176.014 176.117 -0.360 0.000 1.026 353 I CA -0.541 60.630 61.300 -0.215 0.000 1.078 353 I CB 1.755 39.538 38.000 -0.362 0.000 1.249 353 I HN 0.583 nan 8.210 nan 0.000 0.429 354 R N 6.053 126.356 120.500 -0.328 0.000 2.202 354 R HA 0.451 4.765 4.340 -0.044 0.000 0.334 354 R C -1.513 174.592 176.300 -0.326 0.000 1.036 354 R CA -0.322 55.635 56.100 -0.239 0.000 0.878 354 R CB 0.478 30.703 30.300 -0.125 0.000 1.067 354 R HN 0.283 nan 8.270 nan 0.000 0.457 355 F N 2.865 122.835 119.950 0.033 0.000 2.391 355 F HA 0.256 4.754 4.527 -0.047 0.000 0.359 355 F C 0.294 176.114 175.800 0.034 0.000 1.122 355 F CA -0.533 57.492 58.000 0.042 0.000 1.120 355 F CB 1.810 40.854 39.000 0.073 0.000 1.142 355 F HN 0.408 nan 8.300 nan 0.000 0.483 356 S N 4.511 120.323 115.700 0.187 0.000 2.519 356 S HA 0.825 5.269 4.470 -0.044 0.000 0.309 356 S C -0.808 173.939 174.600 0.245 0.000 1.100 356 S CA -0.913 57.385 58.200 0.164 0.000 1.059 356 S CB 1.203 64.472 63.200 0.116 0.000 1.008 356 S HN 0.510 nan 8.310 nan 0.000 0.478 357 L N 2.251 123.547 121.223 0.123 0.000 2.358 357 L HA 0.963 5.277 4.340 -0.044 0.000 0.268 357 L C 0.818 177.417 176.870 -0.451 0.000 1.032 357 L CA -0.736 54.100 54.840 -0.007 0.000 0.805 357 L CB 1.385 43.439 42.059 -0.008 0.000 1.253 357 L HN 0.963 nan 8.230 nan 0.000 0.452 358 G N -0.553 107.708 108.800 -0.899 0.000 2.634 358 G HA2 0.270 4.204 3.960 -0.044 0.000 0.309 358 G HA3 0.270 4.204 3.960 -0.044 0.000 0.309 358 G C -0.030 174.536 174.900 -0.556 0.000 1.299 358 G CA -0.675 43.729 45.100 -1.160 0.000 0.798 358 G HN 0.472 nan 8.290 nan 0.000 0.490 359 R N -1.205 119.065 120.500 -0.383 0.000 2.154 359 R HA -0.078 4.235 4.340 -0.044 0.000 0.248 359 R C 1.649 177.631 176.300 -0.530 0.000 1.155 359 R CA 1.843 57.604 56.100 -0.566 0.000 0.979 359 R CB -0.261 29.401 30.300 -1.063 0.000 0.869 359 R HN 0.425 nan 8.270 nan 0.000 0.452 360 F N -0.995 119.003 119.950 0.080 0.000 2.704 360 F HA 0.141 4.642 4.527 -0.044 0.000 0.304 360 F C 0.704 176.583 175.800 0.133 0.000 1.094 360 F CA -0.257 57.821 58.000 0.129 0.000 1.275 360 F CB 0.412 39.534 39.000 0.204 0.000 1.073 360 F HN -0.266 nan 8.300 nan 0.000 0.586 361 T N 1.652 116.350 114.554 0.240 0.000 2.888 361 T HA 0.274 4.598 4.350 -0.044 0.000 0.301 361 T C 0.555 175.313 174.700 0.096 0.000 1.001 361 T CA 0.130 62.338 62.100 0.181 0.000 1.147 361 T CB 0.576 69.514 68.868 0.117 0.000 0.931 361 T HN 0.226 nan 8.240 nan 0.000 0.541 362 T N 0.027 114.642 114.554 0.101 0.000 2.940 362 T HA 0.418 4.742 4.350 -0.044 0.000 0.288 362 T C 1.062 175.796 174.700 0.056 0.000 1.045 362 T CA -1.100 61.039 62.100 0.066 0.000 1.018 362 T CB 1.651 70.561 68.868 0.070 0.000 1.151 362 T HN 0.517 nan 8.240 nan 0.000 0.529 363 E N 0.392 120.615 120.200 0.039 0.000 2.153 363 E HA -0.178 4.146 4.350 -0.044 0.000 0.194 363 E C 1.692 178.320 176.600 0.048 0.000 0.988 363 E CA 1.414 57.835 56.400 0.034 0.000 0.811 363 E CB -0.098 29.615 29.700 0.022 0.000 0.746 363 E HN 0.734 nan 8.360 nan 0.000 0.466 364 E N 1.253 121.485 120.200 0.054 0.000 2.077 364 E HA -0.174 4.149 4.350 -0.044 0.000 0.193 364 E C 1.823 178.482 176.600 0.098 0.000 0.989 364 E CA 1.103 57.544 56.400 0.068 0.000 0.800 364 E CB -0.067 29.666 29.700 0.054 0.000 0.746 364 E HN 0.319 nan 8.360 nan 0.000 0.452 365 E N 0.163 120.419 120.200 0.092 0.000 2.106 365 E HA -0.125 4.198 4.350 -0.044 0.000 0.192 365 E C 1.926 178.609 176.600 0.138 0.000 0.984 365 E CA 0.601 57.071 56.400 0.116 0.000 0.806 365 E CB -0.016 29.752 29.700 0.113 0.000 0.750 365 E HN 0.184 nan 8.360 nan 0.000 0.458 366 I N 1.992 122.617 120.570 0.092 0.000 2.179 366 I HA -0.237 3.906 4.170 -0.044 0.000 0.242 366 I C 1.737 177.882 176.117 0.047 0.000 1.088 366 I CA 1.404 62.736 61.300 0.052 0.000 1.357 366 I CB -1.024 36.990 38.000 0.024 0.000 1.051 366 I HN 0.072 nan 8.210 nan 0.000 0.409 367 D N -0.061 120.376 120.400 0.062 0.000 2.117 367 D HA -0.244 4.370 4.640 -0.044 0.000 0.197 367 D C 2.124 178.465 176.300 0.069 0.000 0.987 367 D CA 1.242 55.271 54.000 0.048 0.000 0.829 367 D CB -0.520 40.309 40.800 0.049 0.000 0.961 367 D HN 0.382 nan 8.370 nan 0.000 0.460 368 Y N 1.549 121.853 120.300 0.007 0.000 2.181 368 Y HA -0.236 4.287 4.550 -0.045 0.000 0.288 368 Y C 2.334 178.240 175.900 0.011 0.000 1.146 368 Y CA 1.856 59.964 58.100 0.013 0.000 1.164 368 Y CB -0.300 38.175 38.460 0.026 0.000 0.982 368 Y HN -0.104 nan 8.280 nan 0.000 0.515 369 T N 1.139 115.800 114.554 0.179 0.000 2.708 369 T HA -0.204 4.120 4.350 -0.044 0.000 0.266 369 T C 1.929 176.606 174.700 -0.037 0.000 1.037 369 T CA 1.999 64.154 62.100 0.091 0.000 1.146 369 T CB -0.476 68.441 68.868 0.082 0.000 0.865 369 T HN 0.341 nan 8.240 nan 0.000 0.435 370 I N 1.072 121.606 120.570 -0.059 0.000 2.118 370 I HA -0.194 3.949 4.170 -0.044 0.000 0.241 370 I C 2.781 178.844 176.117 -0.090 0.000 1.070 370 I CA 1.263 62.516 61.300 -0.078 0.000 1.327 370 I CB -0.373 37.585 38.000 -0.070 0.000 1.034 370 I HN 0.162 nan 8.210 nan 0.000 0.405 371 E N 0.486 120.612 120.200 -0.124 0.000 2.051 371 E HA -0.232 4.091 4.350 -0.044 0.000 0.192 371 E C 2.122 178.605 176.600 -0.195 0.000 0.991 371 E CA 1.175 57.480 56.400 -0.159 0.000 0.799 371 E CB -0.596 28.985 29.700 -0.199 0.000 0.748 371 E HN 0.344 nan 8.360 nan 0.000 0.449 372 L N 0.853 121.910 121.223 -0.277 0.000 2.012 372 L HA -0.154 4.159 4.340 -0.044 0.000 0.210 372 L C 2.331 179.129 176.870 -0.121 0.000 1.073 372 L CA 1.396 56.093 54.840 -0.238 0.000 0.748 372 L CB -0.586 41.330 42.059 -0.239 0.000 0.891 372 L HN -0.094 nan 8.230 nan 0.000 0.431 373 V N 0.113 119.983 119.914 -0.073 0.000 2.295 373 V HA -0.286 3.807 4.120 -0.044 0.000 0.246 373 V C 2.766 178.817 176.094 -0.073 0.000 1.049 373 V CA 2.121 64.390 62.300 -0.051 0.000 1.024 373 V CB -0.735 31.119 31.823 0.051 0.000 0.648 373 V HN 0.461 nan 8.190 nan 0.000 0.447 374 R N 0.178 120.642 120.500 -0.059 0.000 2.080 374 R HA -0.187 4.127 4.340 -0.044 0.000 0.236 374 R C 2.452 178.709 176.300 -0.071 0.000 1.137 374 R CA 1.760 57.828 56.100 -0.052 0.000 0.943 374 R CB -0.416 29.852 30.300 -0.053 0.000 0.846 374 R HN 0.492 nan 8.270 nan 0.000 0.431 375 K N 0.098 120.449 120.400 -0.083 0.000 2.063 375 K HA -0.081 4.212 4.320 -0.044 0.000 0.208 375 K C 2.311 178.858 176.600 -0.090 0.000 1.048 375 K CA 1.685 57.924 56.287 -0.080 0.000 0.928 375 K CB -0.079 32.369 32.500 -0.087 0.000 0.713 375 K HN 0.035 nan 8.250 nan 0.000 0.442 376 S N 0.865 116.499 115.700 -0.109 0.000 2.368 376 S HA -0.066 4.377 4.470 -0.044 0.000 0.224 376 S C 1.891 176.397 174.600 -0.157 0.000 1.029 376 S CA 0.861 58.987 58.200 -0.123 0.000 0.988 376 S CB -0.121 63.000 63.200 -0.132 0.000 0.838 376 S HN 0.147 nan 8.310 nan 0.000 0.462 377 I N 1.941 122.396 120.570 -0.192 0.000 2.226 377 I HA -0.113 4.030 4.170 -0.044 0.000 0.245 377 I C 2.654 178.637 176.117 -0.223 0.000 1.100 377 I CA 1.377 62.542 61.300 -0.225 0.000 1.374 377 I CB -2.128 35.757 38.000 -0.191 0.000 1.057 377 I HN 0.330 nan 8.210 nan 0.000 0.413 378 G N 0.859 109.562 108.800 -0.162 0.000 2.459 378 G HA2 -0.269 3.664 3.960 -0.044 0.000 0.217 378 G HA3 -0.269 3.664 3.960 -0.044 0.000 0.217 378 G C 1.910 176.745 174.900 -0.108 0.000 1.183 378 G CA 0.591 45.614 45.100 -0.129 0.000 0.776 378 G HN 0.297 nan 8.290 nan 0.000 0.552 379 R N -0.301 120.148 120.500 -0.085 0.000 2.096 379 R HA -0.011 4.303 4.340 -0.044 0.000 0.240 379 R C 2.710 178.970 176.300 -0.067 0.000 1.139 379 R CA 1.291 57.355 56.100 -0.059 0.000 0.952 379 R CB -0.537 29.730 30.300 -0.055 0.000 0.854 379 R HN 0.333 nan 8.270 nan 0.000 0.436 380 L N -0.019 121.143 121.223 -0.103 0.000 2.046 380 L HA -0.169 4.144 4.340 -0.044 0.000 0.208 380 L C 2.483 179.299 176.870 -0.090 0.000 1.077 380 L CA 1.391 56.175 54.840 -0.093 0.000 0.747 380 L CB -0.288 41.700 42.059 -0.118 0.000 0.896 380 L HN 0.159 nan 8.230 nan 0.000 0.432 381 R N -0.279 120.108 120.500 -0.189 0.000 2.237 381 R HA -0.134 4.179 4.340 -0.044 0.000 0.219 381 R C 1.516 177.817 176.300 0.001 0.000 1.080 381 R CA 0.848 56.805 56.100 -0.237 0.000 0.995 381 R CB -0.204 29.533 30.300 -0.938 0.000 0.875 381 R HN 0.333 nan 8.270 nan 0.000 0.462 382 D N 0.371 120.778 120.400 0.012 0.000 2.312 382 D HA -0.020 4.594 4.640 -0.044 0.000 0.211 382 D C 0.254 176.599 176.300 0.074 0.000 0.964 382 D CA 0.831 54.883 54.000 0.087 0.000 0.877 382 D CB 0.174 41.007 40.800 0.055 0.000 0.924 382 D HN 0.150 nan 8.370 nan 0.000 0.515 383 L N 0.203 121.455 121.223 0.048 0.000 2.325 383 L HA 0.252 4.565 4.340 -0.044 0.000 0.279 383 L C 0.477 177.387 176.870 0.067 0.000 1.054 383 L CA -0.698 54.170 54.840 0.045 0.000 0.804 383 L CB 1.482 43.554 42.059 0.022 0.000 1.200 383 L HN -0.084 nan 8.230 nan 0.000 0.436 384 S N 2.220 117.958 115.700 0.064 0.000 3.088 384 S HA -0.060 4.384 4.470 -0.044 0.000 0.857 384 S C -1.730 172.928 174.600 0.097 0.000 1.010 384 S CA -0.383 57.861 58.200 0.073 0.000 1.289 384 S CB -0.452 62.794 63.200 0.077 0.000 0.917 384 S HN 0.721 nan 8.310 nan 0.000 0.254 385 P HA 0.055 nan 4.420 nan 0.000 0.244 385 P C 1.550 178.889 177.300 0.065 0.000 1.211 385 P CA 0.180 63.319 63.100 0.066 0.000 0.760 385 P CB 0.022 31.744 31.700 0.038 0.000 0.961 386 L N -0.532 120.743 121.223 0.086 0.000 1.989 386 L HA -0.090 4.223 4.340 -0.044 0.000 0.211 386 L C 2.405 179.286 176.870 0.019 0.000 1.071 386 L CA 1.937 56.809 54.840 0.054 0.000 0.749 386 L CB -1.437 40.688 42.059 0.110 0.000 0.890 386 L HN 0.082 nan 8.230 nan 0.000 0.431 387 W N 0.296 121.540 121.300 -0.094 0.000 2.358 387 W HA -0.274 4.358 4.660 -0.046 0.000 0.303 387 W C 2.278 178.808 176.519 0.018 0.000 1.208 387 W CA 1.992 59.305 57.345 -0.054 0.000 1.274 387 W CB -0.022 29.469 29.460 0.051 0.000 1.138 387 W HN 0.378 nan 8.180 nan 0.000 0.515 388 E N 0.390 120.626 120.200 0.060 0.000 2.077 388 E HA -0.262 4.061 4.350 -0.044 0.000 0.193 388 E C 2.144 178.667 176.600 -0.127 0.000 0.989 388 E CA 2.900 59.259 56.400 -0.067 0.000 0.800 388 E CB -1.414 28.291 29.700 0.008 0.000 0.746 388 E HN 0.376 nan 8.360 nan 0.000 0.452 389 M N -0.209 119.343 119.600 -0.081 0.000 2.080 389 M HA 0.131 4.585 4.480 -0.044 0.000 0.260 389 M C 1.981 178.194 176.300 -0.146 0.000 1.068 389 M CA 1.668 56.912 55.300 -0.092 0.000 1.109 389 M CB -1.377 31.192 32.600 -0.052 0.000 1.342 389 M HN 0.707 nan 8.290 nan 0.000 0.405 390 Y N 2.370 122.471 120.300 -0.331 0.000 2.813 390 Y HA 0.137 4.661 4.550 -0.044 0.000 0.394 390 Y C 1.164 176.851 175.900 -0.356 0.000 1.407 390 Y CA 1.707 59.569 58.100 -0.396 0.000 1.878 390 Y CB -0.623 37.480 38.460 -0.595 0.000 1.310 390 Y HN 0.642 nan 8.280 nan 0.000 0.470 391 K N 1.431 121.530 120.400 -0.501 0.000 1.302 391 K HA -0.165 4.129 4.320 -0.044 0.000 0.165 391 K C 0.945 177.413 176.600 -0.219 0.000 2.401 391 K CA 0.570 56.610 56.287 -0.411 0.000 1.170 391 K CB -0.891 31.391 32.500 -0.363 0.000 2.673 391 K HN 0.531 nan 8.250 nan 0.000 0.315 392 Q N 0.922 120.626 119.800 -0.160 0.000 2.541 392 Q HA 0.077 4.390 4.340 -0.044 0.000 0.215 392 Q C 0.104 176.067 176.000 -0.061 0.000 0.977 392 Q CA 1.240 56.986 55.803 -0.096 0.000 0.934 392 Q CB 0.504 29.197 28.738 -0.074 0.000 0.988 392 Q HN 0.557 nan 8.270 nan 0.000 0.521 393 G N 1.211 109.978 108.800 -0.056 0.000 2.894 393 G HA2 -0.203 3.730 3.960 -0.044 0.000 0.263 393 G HA3 -0.203 3.730 3.960 -0.044 0.000 0.263 393 G C -0.365 174.543 174.900 0.013 0.000 1.013 393 G CA -0.299 44.792 45.100 -0.015 0.000 1.226 393 G HN 0.184 nan 8.290 nan 0.000 0.563 394 V N 2.916 122.857 119.914 0.046 0.000 2.486 394 V HA 0.061 4.155 4.120 -0.044 0.000 0.290 394 V C 0.984 177.118 176.094 0.066 0.000 0.991 394 V CA 0.367 62.709 62.300 0.071 0.000 1.142 394 V CB 0.731 32.639 31.823 0.141 0.000 0.926 394 V HN 0.653 nan 8.190 nan 0.000 0.472 395 D N 5.677 126.106 120.400 0.049 0.000 2.417 395 D HA 0.107 4.721 4.640 -0.044 0.000 0.250 395 D C 0.331 176.661 176.300 0.051 0.000 1.166 395 D CA -0.120 53.905 54.000 0.042 0.000 0.881 395 D CB 0.791 41.610 40.800 0.031 0.000 1.164 395 D HN 0.484 nan 8.370 nan 0.000 0.467 396 L N 3.906 125.156 121.223 0.045 0.000 2.605 396 L HA -0.171 4.143 4.340 -0.044 0.000 0.296 396 L C 0.975 177.874 176.870 0.048 0.000 1.255 396 L CA 0.515 55.383 54.840 0.047 0.000 0.879 396 L CB -0.033 42.048 42.059 0.037 0.000 1.124 396 L HN 0.630 nan 8.230 nan 0.000 0.507 397 N N 1.334 120.065 118.700 0.051 0.000 2.438 397 N HA -0.170 4.543 4.740 -0.044 0.000 0.279 397 N C -0.934 174.607 175.510 0.052 0.000 1.343 397 N CA 0.889 53.965 53.050 0.043 0.000 0.632 397 N CB -0.408 38.099 38.487 0.033 0.000 0.902 397 N HN 0.812 nan 8.380 nan 0.000 0.518 398 S N 0.000 115.734 115.700 0.057 0.000 2.498 398 S HA 0.000 4.443 4.470 -0.044 0.000 0.327 398 S CA 0.000 58.235 58.200 0.059 0.000 1.107 398 S CB 0.000 63.257 63.200 0.094 0.000 0.593 398 S HN 0.000 nan 8.310 nan 0.000 0.517