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 1at1_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANPLYQKHII SINDLSRDDL NLVLATAAKL KANPQPELLK HKVIASCFFE DATA SEQUENCE ASTRTRLSFQ TSMHRLGASV VGFSDSANTS LGKKGETLAD TISVISTYVD DATA SEQUENCE AIVMRHPQEG AARLATEFSG NVPVLNAGDG SNQHPTQTLL DLFTIQQTEG DATA SEQUENCE RLDNLHVAMV GDLKYGRTVH SLTQALAKFD GNRFYFIAPD ALAMPEYILD DATA SEQUENCE MLDEKGIAWS LHSSIEEVMA EVDILYMTRV QKERLDPSEY ANVKAQFVLR DATA SEQUENCE ASDLHNAKAN MKVLHPLPRV DEIATDVDKT PHAWYFQQAG NGIFARQALL DATA SEQUENCE ALVLNRDLVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.559 177.584 -0.042 0.000 1.274 1 A CA 0.000 51.959 52.037 -0.130 0.000 0.836 1 A CB 0.000 18.865 19.000 -0.226 0.000 0.831 2 N N -0.066 118.614 118.700 -0.033 0.000 2.381 2 N HA 0.481 5.220 4.740 -0.002 0.000 0.254 2 N C -1.948 173.604 175.510 0.069 0.000 1.264 2 N CA -0.718 52.346 53.050 0.024 0.000 0.942 2 N CB 0.199 38.702 38.487 0.028 0.000 1.190 2 N HN 0.169 nan 8.380 nan 0.000 0.495 3 P HA -0.069 nan 4.420 nan 0.000 0.220 3 P C 0.088 177.433 177.300 0.074 0.000 1.144 3 P CA 1.301 64.437 63.100 0.060 0.000 0.800 3 P CB 0.115 31.843 31.700 0.047 0.000 0.772 4 L N -4.160 117.121 121.223 0.097 0.000 3.229 4 L HA 0.252 4.591 4.340 -0.002 0.000 0.286 4 L C 0.238 177.178 176.870 0.116 0.000 1.239 4 L CA -0.772 54.121 54.840 0.089 0.000 1.035 4 L CB -0.109 42.000 42.059 0.084 0.000 1.408 4 L HN -0.086 nan 8.230 nan 0.000 0.593 5 Y N 2.015 122.319 120.300 0.006 0.000 2.377 5 Y HA 0.108 4.656 4.550 -0.002 0.000 0.330 5 Y C 0.919 176.806 175.900 -0.021 0.000 1.108 5 Y CA -0.170 57.931 58.100 0.001 0.000 1.308 5 Y CB 0.570 39.033 38.460 0.005 0.000 1.216 5 Y HN 0.216 nan 8.280 nan 0.000 0.518 6 Q N 1.671 121.163 119.800 -0.513 0.000 2.348 6 Q HA -0.306 4.033 4.340 -0.002 0.000 0.221 6 Q C -0.475 175.337 176.000 -0.313 0.000 0.735 6 Q CA 1.292 56.823 55.803 -0.453 0.000 1.351 6 Q CB -1.476 26.945 28.738 -0.527 0.000 1.640 6 Q HN 0.835 nan 8.270 nan 0.000 0.667 7 K N 1.458 121.750 120.400 -0.181 0.000 2.322 7 K HA 0.129 4.447 4.320 -0.002 0.000 0.283 7 K C 0.009 176.550 176.600 -0.099 0.000 1.042 7 K CA -0.283 55.931 56.287 -0.122 0.000 0.958 7 K CB 0.485 32.974 32.500 -0.017 0.000 0.984 7 K HN 0.107 nan 8.250 nan 0.000 0.473 8 H N 3.489 122.549 119.070 -0.016 0.000 2.707 8 H HA 0.083 4.638 4.556 -0.002 0.000 0.359 8 H C 0.049 175.385 175.328 0.013 0.000 1.113 8 H CA 0.057 56.100 56.048 -0.008 0.000 1.422 8 H CB 0.743 30.496 29.762 -0.015 0.000 1.443 8 H HN 0.304 nan 8.280 nan 0.000 0.591 9 I N 4.852 125.512 120.570 0.151 0.000 2.428 9 I HA 0.002 4.171 4.170 -0.002 0.000 0.279 9 I C 0.736 176.910 176.117 0.095 0.000 1.040 9 I CA -0.208 61.161 61.300 0.114 0.000 1.171 9 I CB 0.557 38.630 38.000 0.122 0.000 1.312 9 I HN 0.466 nan 8.210 nan 0.000 0.470 10 I N 2.151 122.764 120.570 0.071 0.000 3.136 10 I HA 0.146 4.314 4.170 -0.002 0.000 0.262 10 I C 1.096 177.246 176.117 0.054 0.000 1.132 10 I CA 0.777 62.102 61.300 0.042 0.000 1.450 10 I CB -0.163 37.837 38.000 0.000 0.000 1.315 10 I HN 0.444 nan 8.210 nan 0.000 0.460 11 S N 0.452 116.183 115.700 0.051 0.000 2.570 11 S HA 0.476 4.945 4.470 -0.002 0.000 0.286 11 S C 0.790 175.427 174.600 0.062 0.000 1.099 11 S CA -0.582 57.653 58.200 0.058 0.000 0.913 11 S CB 1.437 64.658 63.200 0.035 0.000 1.085 11 S HN 0.057 nan 8.310 nan 0.000 0.480 12 I N 3.422 124.035 120.570 0.072 0.000 2.614 12 I HA -0.094 4.075 4.170 -0.002 0.000 0.258 12 I C 2.253 178.400 176.117 0.051 0.000 1.189 12 I CA 1.075 62.416 61.300 0.068 0.000 1.462 12 I CB -1.298 36.749 38.000 0.078 0.000 1.092 12 I HN 0.779 nan 8.210 nan 0.000 0.442 13 N N 1.113 119.839 118.700 0.043 0.000 2.381 13 N HA -0.150 4.589 4.740 -0.002 0.000 0.182 13 N C 0.472 175.992 175.510 0.017 0.000 1.025 13 N CA 0.850 53.916 53.050 0.026 0.000 0.888 13 N CB 0.232 38.727 38.487 0.013 0.000 0.965 13 N HN 0.394 nan 8.380 nan 0.000 0.438 14 D N 0.316 120.730 120.400 0.023 0.000 2.328 14 D HA 0.094 4.733 4.640 -0.002 0.000 0.221 14 D C 0.306 176.621 176.300 0.025 0.000 1.072 14 D CA 0.222 54.234 54.000 0.020 0.000 0.850 14 D CB 0.661 41.476 40.800 0.025 0.000 0.922 14 D HN 0.294 nan 8.370 nan 0.000 0.516 15 L N 0.484 121.724 121.223 0.027 0.000 2.319 15 L HA 0.316 4.655 4.340 -0.002 0.000 0.267 15 L C 0.757 177.630 176.870 0.005 0.000 1.011 15 L CA -0.864 53.991 54.840 0.026 0.000 0.818 15 L CB 1.965 44.050 42.059 0.043 0.000 1.316 15 L HN -0.124 nan 8.230 nan 0.000 0.432 16 S N 0.248 115.943 115.700 -0.007 0.000 2.713 16 S HA 0.332 4.800 4.470 -0.002 0.000 0.277 16 S C 0.886 175.438 174.600 -0.080 0.000 1.168 16 S CA -0.633 57.541 58.200 -0.042 0.000 0.994 16 S CB 1.442 64.621 63.200 -0.036 0.000 1.054 16 S HN 0.706 nan 8.310 nan 0.000 0.555 17 R N 0.072 120.471 120.500 -0.169 0.000 2.127 17 R HA -0.129 4.210 4.340 -0.002 0.000 0.238 17 R C 0.745 176.959 176.300 -0.143 0.000 1.134 17 R CA 1.894 57.801 56.100 -0.322 0.000 0.975 17 R CB -0.611 29.410 30.300 -0.464 0.000 0.865 17 R HN 0.714 nan 8.270 nan 0.000 0.447 18 D N 0.401 120.757 120.400 -0.073 0.000 2.123 18 D HA -0.120 4.519 4.640 -0.002 0.000 0.200 18 D C 1.376 177.689 176.300 0.021 0.000 0.976 18 D CA 1.052 55.043 54.000 -0.015 0.000 0.831 18 D CB -0.314 40.478 40.800 -0.013 0.000 0.974 18 D HN 0.261 nan 8.370 nan 0.000 0.469 19 D N 0.432 120.845 120.400 0.023 0.000 2.178 19 D HA -0.069 4.569 4.640 -0.002 0.000 0.202 19 D C 2.346 178.691 176.300 0.075 0.000 0.974 19 D CA 0.393 54.422 54.000 0.049 0.000 0.841 19 D CB 0.063 40.891 40.800 0.047 0.000 0.953 19 D HN 0.247 nan 8.370 nan 0.000 0.478 20 L N 0.658 121.930 121.223 0.082 0.000 2.027 20 L HA -0.161 4.177 4.340 -0.002 0.000 0.206 20 L C 2.101 179.070 176.870 0.166 0.000 1.074 20 L CA 1.095 56.018 54.840 0.139 0.000 0.745 20 L CB -0.579 41.590 42.059 0.185 0.000 0.898 20 L HN -0.053 nan 8.230 nan 0.000 0.433 21 N N -0.203 118.589 118.700 0.153 0.000 2.188 21 N HA -0.191 4.547 4.740 -0.002 0.000 0.184 21 N C 1.724 177.302 175.510 0.112 0.000 1.018 21 N CA 0.726 53.867 53.050 0.152 0.000 0.858 21 N CB -0.064 38.504 38.487 0.134 0.000 0.989 21 N HN 0.110 nan 8.380 nan 0.000 0.426 22 L N 0.756 122.035 121.223 0.092 0.000 1.989 22 L HA -0.141 4.198 4.340 -0.002 0.000 0.211 22 L C 1.886 178.818 176.870 0.102 0.000 1.071 22 L CA 1.540 56.430 54.840 0.083 0.000 0.749 22 L CB -0.734 41.368 42.059 0.071 0.000 0.890 22 L HN -0.006 nan 8.230 nan 0.000 0.431 23 V N -0.148 119.835 119.914 0.115 0.000 2.392 23 V HA -0.322 3.797 4.120 -0.002 0.000 0.249 23 V C 2.545 178.741 176.094 0.169 0.000 1.059 23 V CA 2.083 64.461 62.300 0.130 0.000 1.051 23 V CB -0.612 31.288 31.823 0.128 0.000 0.658 23 V HN 0.471 nan 8.190 nan 0.000 0.455 24 L N -0.293 121.040 121.223 0.184 0.000 2.131 24 L HA -0.035 4.304 4.340 -0.002 0.000 0.206 24 L C 2.748 179.734 176.870 0.195 0.000 1.087 24 L CA 1.255 56.240 54.840 0.241 0.000 0.767 24 L CB -0.913 41.248 42.059 0.170 0.000 0.917 24 L HN 0.349 nan 8.230 nan 0.000 0.441 25 A N 0.322 123.216 122.820 0.124 0.000 1.902 25 A HA -0.193 4.126 4.320 -0.002 0.000 0.217 25 A C 2.375 180.020 177.584 0.101 0.000 1.181 25 A CA 2.412 54.502 52.037 0.088 0.000 0.623 25 A CB -0.901 18.140 19.000 0.067 0.000 0.818 25 A HN 0.383 nan 8.150 nan 0.000 0.443 26 T N 0.275 114.896 114.554 0.111 0.000 2.821 26 T HA 0.042 4.391 4.350 -0.002 0.000 0.267 26 T C 2.199 176.977 174.700 0.131 0.000 1.046 26 T CA 1.392 63.554 62.100 0.103 0.000 1.139 26 T CB -0.425 68.501 68.868 0.096 0.000 0.871 26 T HN 0.591 nan 8.240 nan 0.000 0.454 27 A N 1.572 124.507 122.820 0.192 0.000 1.933 27 A HA 0.159 4.478 4.320 -0.002 0.000 0.218 27 A C 2.659 180.402 177.584 0.265 0.000 1.175 27 A CA 1.766 53.941 52.037 0.229 0.000 0.628 27 A CB -1.099 18.074 19.000 0.289 0.000 0.814 27 A HN 0.505 nan 8.150 nan 0.000 0.444 28 A N -0.186 122.821 122.820 0.312 0.000 1.902 28 A HA -0.180 4.139 4.320 -0.002 0.000 0.217 28 A C 2.127 179.746 177.584 0.059 0.000 1.181 28 A CA 1.896 54.036 52.037 0.172 0.000 0.623 28 A CB -0.425 18.615 19.000 0.066 0.000 0.818 28 A HN 0.553 nan 8.150 nan 0.000 0.443 29 K N -0.576 119.860 120.400 0.060 0.000 1.985 29 K HA -0.011 4.307 4.320 -0.002 0.000 0.210 29 K C 1.906 178.515 176.600 0.016 0.000 1.047 29 K CA 1.411 57.717 56.287 0.031 0.000 0.932 29 K CB -0.405 32.119 32.500 0.040 0.000 0.716 29 K HN 0.419 nan 8.250 nan 0.000 0.439 30 L N 1.296 122.542 121.223 0.039 0.000 2.191 30 L HA -0.212 4.127 4.340 -0.002 0.000 0.212 30 L C 2.572 179.441 176.870 -0.001 0.000 1.103 30 L CA 1.176 56.044 54.840 0.048 0.000 0.769 30 L CB -0.201 41.916 42.059 0.097 0.000 0.908 30 L HN 0.216 nan 8.230 nan 0.000 0.438 31 K N -0.037 120.268 120.400 -0.158 0.000 2.097 31 K HA -0.151 4.168 4.320 -0.002 0.000 0.205 31 K C 2.056 178.507 176.600 -0.248 0.000 1.050 31 K CA 1.198 57.171 56.287 -0.523 0.000 0.938 31 K CB -0.008 31.957 32.500 -0.893 0.000 0.718 31 K HN 0.264 nan 8.250 nan 0.000 0.442 32 A N 0.926 123.669 122.820 -0.129 0.000 1.872 32 A HA -0.088 4.231 4.320 -0.002 0.000 0.214 32 A C 0.958 178.525 177.584 -0.028 0.000 1.187 32 A CA 1.203 53.201 52.037 -0.065 0.000 0.614 32 A CB -0.225 18.751 19.000 -0.039 0.000 0.826 32 A HN 0.489 nan 8.150 nan 0.000 0.442 33 N N 0.073 118.767 118.700 -0.010 0.000 2.617 33 N HA 0.313 5.052 4.740 -0.002 0.000 0.263 33 N C -3.215 172.311 175.510 0.026 0.000 1.074 33 N CA -1.546 51.510 53.050 0.009 0.000 0.841 33 N CB 1.338 39.830 38.487 0.010 0.000 1.221 33 N HN -0.067 nan 8.380 nan 0.000 0.529 34 P HA -0.081 nan 4.420 nan 0.000 0.268 34 P C -0.791 176.535 177.300 0.044 0.000 1.189 34 P CA 0.420 63.553 63.100 0.054 0.000 0.771 34 P CB 0.456 32.189 31.700 0.055 0.000 0.822 35 Q N 2.420 122.249 119.800 0.047 0.000 2.928 35 Q HA 0.177 4.515 4.340 -0.002 0.000 0.353 35 Q C -1.984 174.035 176.000 0.031 0.000 0.870 35 Q CA -1.444 54.380 55.803 0.036 0.000 0.963 35 Q CB 0.812 29.574 28.738 0.039 0.000 1.419 35 Q HN 0.321 nan 8.270 nan 0.000 0.396 36 P HA -0.207 nan 4.420 nan 0.000 0.218 36 P C 0.674 177.979 177.300 0.008 0.000 1.150 36 P CA 1.557 64.671 63.100 0.022 0.000 0.841 36 P CB 0.475 32.187 31.700 0.019 0.000 0.784 37 E N -2.093 118.106 120.200 -0.001 0.000 2.501 37 E HA 0.105 4.454 4.350 -0.002 0.000 0.201 37 E C 1.510 178.099 176.600 -0.019 0.000 1.016 37 E CA -0.265 56.120 56.400 -0.026 0.000 0.920 37 E CB -0.375 29.306 29.700 -0.033 0.000 1.023 37 E HN 0.182 nan 8.360 nan 0.000 0.474 38 L N 0.251 121.477 121.223 0.005 0.000 2.189 38 L HA -0.135 4.204 4.340 -0.002 0.000 0.214 38 L C 1.558 178.439 176.870 0.018 0.000 1.097 38 L CA 1.680 56.530 54.840 0.017 0.000 0.764 38 L CB -0.014 42.064 42.059 0.032 0.000 0.900 38 L HN 0.119 nan 8.230 nan 0.000 0.436 39 L N -1.394 119.833 121.223 0.006 0.000 3.229 39 L HA 0.178 4.517 4.340 -0.002 0.000 0.286 39 L C 0.212 177.068 176.870 -0.024 0.000 1.239 39 L CA -0.550 54.297 54.840 0.011 0.000 1.035 39 L CB 0.254 42.328 42.059 0.025 0.000 1.408 39 L HN -0.079 nan 8.230 nan 0.000 0.593 40 K N 1.127 121.476 120.400 -0.085 0.000 2.437 40 K HA -0.062 4.257 4.320 -0.002 0.000 0.277 40 K C 0.316 176.725 176.600 -0.319 0.000 1.073 40 K CA 1.256 57.407 56.287 -0.227 0.000 1.105 40 K CB -0.424 31.900 32.500 -0.294 0.000 0.881 40 K HN 0.339 nan 8.250 nan 0.000 0.475 41 H N 0.213 119.299 119.070 0.027 0.000 3.615 41 H HA -0.131 4.424 4.556 -0.002 0.000 0.166 41 H C -0.576 174.767 175.328 0.025 0.000 0.882 41 H CA 0.691 56.754 56.048 0.025 0.000 1.228 41 H CB -0.861 28.916 29.762 0.026 0.000 0.936 41 H HN 0.426 nan 8.280 nan 0.000 0.421 42 K N 1.354 121.810 120.400 0.094 0.000 2.174 42 K HA 0.543 4.862 4.320 -0.002 0.000 0.275 42 K C -0.455 176.171 176.600 0.044 0.000 1.015 42 K CA -0.352 55.975 56.287 0.067 0.000 0.933 42 K CB 1.546 34.075 32.500 0.048 0.000 1.025 42 K HN 0.037 nan 8.250 nan 0.000 0.463 43 V N 4.865 124.802 119.914 0.039 0.000 2.448 43 V HA 0.449 4.567 4.120 -0.002 0.000 0.295 43 V C -0.538 175.563 176.094 0.011 0.000 1.025 43 V CA -0.872 61.442 62.300 0.023 0.000 0.859 43 V CB 1.305 33.150 31.823 0.036 0.000 0.988 43 V HN 0.537 nan 8.190 nan 0.000 0.431 44 I N 3.863 124.424 120.570 -0.015 0.000 2.404 44 I HA 0.662 4.831 4.170 -0.002 0.000 0.293 44 I C 0.646 176.733 176.117 -0.050 0.000 0.992 44 I CA -0.241 61.039 61.300 -0.033 0.000 1.149 44 I CB 1.792 39.763 38.000 -0.049 0.000 1.315 44 I HN 0.667 nan 8.210 nan 0.000 0.446 45 A N 3.965 126.750 122.820 -0.058 0.000 2.450 45 A HA 0.492 4.810 4.320 -0.002 0.000 0.255 45 A C 0.261 177.763 177.584 -0.137 0.000 1.096 45 A CA -0.079 51.898 52.037 -0.099 0.000 0.778 45 A CB 0.316 19.254 19.000 -0.104 0.000 1.031 45 A HN 0.620 nan 8.150 nan 0.000 0.494 46 S N 1.637 117.243 115.700 -0.158 0.000 2.577 46 S HA 0.384 4.853 4.470 -0.002 0.000 0.294 46 S C -0.866 173.635 174.600 -0.166 0.000 1.161 46 S CA -0.489 57.672 58.200 -0.065 0.000 1.143 46 S CB -0.281 62.895 63.200 -0.039 0.000 0.991 46 S HN 0.719 nan 8.310 nan 0.000 0.475 47 C N 6.329 125.495 119.300 -0.224 0.000 2.184 47 C HA 0.530 4.989 4.460 -0.002 0.000 0.328 47 C C -0.740 174.180 174.990 -0.116 0.000 1.081 47 C CA -0.765 57.876 59.018 -0.629 0.000 1.533 47 C CB -1.856 25.545 27.740 -0.565 0.000 1.905 47 C HN 0.752 nan 8.230 nan 0.000 0.439 48 F N 2.481 122.334 119.950 -0.161 0.000 2.361 48 F HA 0.409 4.935 4.527 -0.002 0.000 0.364 48 F C 0.433 176.314 175.800 0.136 0.000 1.117 48 F CA -1.195 56.857 58.000 0.086 0.000 1.071 48 F CB 0.494 39.531 39.000 0.062 0.000 1.188 48 F HN 0.487 nan 8.300 nan 0.000 0.464 49 F N 0.683 120.796 119.950 0.273 0.000 2.692 49 F HA 0.240 4.766 4.527 -0.002 0.000 0.303 49 F C 0.989 176.799 175.800 0.017 0.000 1.114 49 F CA 0.189 58.261 58.000 0.120 0.000 1.361 49 F CB -0.086 38.926 39.000 0.020 0.000 1.063 49 F HN 0.418 nan 8.300 nan 0.000 0.550 50 E N -0.637 119.710 120.200 0.246 0.000 2.437 50 E HA 0.767 5.115 4.350 -0.002 0.000 0.253 50 E C -0.893 175.827 176.600 0.200 0.000 0.905 50 E CA -1.120 55.373 56.400 0.154 0.000 0.871 50 E CB 2.094 31.856 29.700 0.104 0.000 1.649 50 E HN -0.048 nan 8.360 nan 0.000 0.422 51 A N 0.346 123.259 122.820 0.154 0.000 2.294 51 A HA 0.734 5.053 4.320 -0.002 0.000 0.330 51 A C -0.693 176.996 177.584 0.175 0.000 1.133 51 A CA -0.215 51.901 52.037 0.132 0.000 0.836 51 A CB 1.659 20.702 19.000 0.071 0.000 1.190 51 A HN 0.264 nan 8.150 nan 0.000 0.492 52 S N -1.249 114.516 115.700 0.108 0.000 2.580 52 S HA 0.540 5.009 4.470 -0.002 0.000 0.281 52 S C 0.058 174.660 174.600 0.003 0.000 1.129 52 S CA 0.206 58.461 58.200 0.093 0.000 0.862 52 S CB 1.125 64.406 63.200 0.134 0.000 1.090 52 S HN 0.814 nan 8.310 nan 0.000 0.451 53 T N 3.043 117.610 114.554 0.022 0.000 3.397 53 T HA 0.231 4.580 4.350 -0.002 0.000 0.233 53 T C 1.761 176.465 174.700 0.007 0.000 0.969 53 T CA 0.050 62.147 62.100 -0.004 0.000 1.316 53 T CB -0.344 68.531 68.868 0.010 0.000 1.175 53 T HN 0.527 nan 8.240 nan 0.000 0.381 54 R N 0.963 121.494 120.500 0.053 0.000 2.097 54 R HA -0.091 4.248 4.340 -0.002 0.000 0.236 54 R C 2.596 178.959 176.300 0.103 0.000 1.135 54 R CA 2.203 58.345 56.100 0.071 0.000 0.934 54 R CB -0.690 29.669 30.300 0.099 0.000 0.846 54 R HN 0.293 nan 8.270 nan 0.000 0.431 55 T N 0.047 114.723 114.554 0.204 0.000 2.857 55 T HA -0.087 4.262 4.350 -0.002 0.000 0.266 55 T C 1.758 176.635 174.700 0.294 0.000 1.048 55 T CA 0.961 63.266 62.100 0.342 0.000 1.139 55 T CB -0.117 69.085 68.868 0.557 0.000 0.874 55 T HN 0.236 nan 8.240 nan 0.000 0.455 56 R N 0.517 120.994 120.500 -0.038 0.000 2.061 56 R HA 0.054 4.393 4.340 -0.002 0.000 0.230 56 R C 2.415 178.641 176.300 -0.124 0.000 1.140 56 R CA 1.120 56.952 56.100 -0.447 0.000 0.940 56 R CB -0.375 29.394 30.300 -0.884 0.000 0.839 56 R HN 0.332 nan 8.270 nan 0.000 0.429 57 L N 0.531 121.701 121.223 -0.088 0.000 2.093 57 L HA -0.154 4.185 4.340 -0.002 0.000 0.208 57 L C 2.710 179.579 176.870 -0.002 0.000 1.085 57 L CA 1.514 56.331 54.840 -0.039 0.000 0.755 57 L CB -0.657 41.375 42.059 -0.046 0.000 0.904 57 L HN 0.379 nan 8.230 nan 0.000 0.435 58 S N 0.089 115.786 115.700 -0.004 0.000 2.348 58 S HA -0.219 4.250 4.470 -0.002 0.000 0.221 58 S C 2.002 176.600 174.600 -0.004 0.000 1.033 58 S CA 1.054 59.225 58.200 -0.049 0.000 1.010 58 S CB -1.017 62.125 63.200 -0.097 0.000 0.891 58 S HN 0.293 nan 8.310 nan 0.000 0.442 59 F N 2.266 122.221 119.950 0.009 0.000 2.126 59 F HA -0.084 4.442 4.527 -0.002 0.000 0.299 59 F C 3.092 178.884 175.800 -0.013 0.000 1.096 59 F CA 1.740 59.752 58.000 0.021 0.000 1.255 59 F CB -0.252 38.804 39.000 0.094 0.000 0.997 59 F HN 0.285 nan 8.300 nan 0.000 0.479 60 Q N -1.006 118.894 119.800 0.167 0.000 2.230 60 Q HA -0.132 4.207 4.340 -0.002 0.000 0.202 60 Q C 2.016 178.081 176.000 0.108 0.000 0.963 60 Q CA 1.723 57.569 55.803 0.071 0.000 0.866 60 Q CB -0.250 28.519 28.738 0.051 0.000 0.931 60 Q HN 0.347 nan 8.270 nan 0.000 0.452 61 T N 0.241 114.857 114.554 0.103 0.000 2.770 61 T HA -0.077 4.272 4.350 -0.002 0.000 0.263 61 T C 2.105 176.839 174.700 0.057 0.000 1.039 61 T CA 1.201 63.362 62.100 0.102 0.000 1.142 61 T CB -0.092 68.787 68.868 0.017 0.000 0.868 61 T HN 0.178 nan 8.240 nan 0.000 0.435 62 S N 1.806 117.510 115.700 0.007 0.000 2.359 62 S HA -0.143 4.326 4.470 -0.002 0.000 0.222 62 S C 2.143 176.757 174.600 0.023 0.000 1.038 62 S CA 1.486 59.682 58.200 -0.006 0.000 1.051 62 S CB -0.520 62.652 63.200 -0.047 0.000 0.944 62 S HN 0.409 nan 8.310 nan 0.000 0.433 63 M N 0.468 120.081 119.600 0.022 0.000 2.089 63 M HA -0.238 4.241 4.480 -0.002 0.000 0.257 63 M C 2.093 178.319 176.300 -0.123 0.000 1.071 63 M CA 1.878 57.147 55.300 -0.051 0.000 1.096 63 M CB -0.709 31.819 32.600 -0.121 0.000 1.330 63 M HN 0.396 nan 8.290 nan 0.000 0.403 64 H N -0.539 118.548 119.070 0.027 0.000 2.387 64 H HA -0.004 4.551 4.556 -0.002 0.000 0.299 64 H C 1.711 177.044 175.328 0.009 0.000 1.090 64 H CA 1.123 57.178 56.048 0.012 0.000 1.332 64 H CB 0.106 29.869 29.762 0.002 0.000 1.386 64 H HN 0.255 nan 8.280 nan 0.000 0.516 65 R N 0.426 120.990 120.500 0.106 0.000 2.328 65 R HA 0.064 4.402 4.340 -0.002 0.000 0.200 65 R C 0.343 176.674 176.300 0.052 0.000 0.983 65 R CA 0.409 56.552 56.100 0.071 0.000 1.062 65 R CB 0.376 30.705 30.300 0.049 0.000 0.956 65 R HN 0.362 nan 8.270 nan 0.000 0.479 66 L N -0.647 120.599 121.223 0.039 0.000 3.122 66 L HA 0.289 4.628 4.340 -0.002 0.000 0.274 66 L C 0.734 177.612 176.870 0.013 0.000 1.222 66 L CA -0.078 54.780 54.840 0.030 0.000 1.028 66 L CB 1.038 43.117 42.059 0.034 0.000 1.386 66 L HN 0.316 nan 8.230 nan 0.000 0.578 67 G N 0.597 109.407 108.800 0.016 0.000 2.141 67 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.242 67 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.242 67 G C 0.294 175.186 174.900 -0.014 0.000 0.982 67 G CA 0.163 45.263 45.100 -0.001 0.000 0.662 67 G HN 0.497 nan 8.290 nan 0.000 0.527 68 A N -0.320 122.483 122.820 -0.029 0.000 2.269 68 A HA 0.883 5.202 4.320 -0.002 0.000 0.319 68 A C 0.569 178.103 177.584 -0.084 0.000 1.110 68 A CA 0.516 52.525 52.037 -0.046 0.000 0.847 68 A CB 1.096 20.065 19.000 -0.051 0.000 1.161 68 A HN 0.933 nan 8.150 nan 0.000 0.497 69 S N -0.650 115.025 115.700 -0.042 0.000 2.578 69 S HA 0.565 5.033 4.470 -0.002 0.000 0.283 69 S C -0.500 174.062 174.600 -0.064 0.000 1.195 69 S CA -0.468 57.716 58.200 -0.027 0.000 1.050 69 S CB 1.393 64.607 63.200 0.023 0.000 1.012 69 S HN 0.562 nan 8.310 nan 0.000 0.511 70 V N 3.257 123.138 119.914 -0.055 0.000 2.540 70 V HA 0.621 4.740 4.120 -0.002 0.000 0.302 70 V C -0.187 175.901 176.094 -0.010 0.000 1.035 70 V CA -0.637 61.629 62.300 -0.057 0.000 0.873 70 V CB 1.507 33.288 31.823 -0.070 0.000 0.992 70 V HN 0.760 nan 8.190 nan 0.000 0.428 71 V N 1.914 121.817 119.914 -0.018 0.000 3.046 71 V HA 1.164 5.283 4.120 -0.002 0.000 0.316 71 V C 0.190 176.251 176.094 -0.055 0.000 1.104 71 V CA 0.209 62.506 62.300 -0.005 0.000 1.006 71 V CB 1.447 33.286 31.823 0.026 0.000 1.058 71 V HN 1.329 nan 8.190 nan 0.000 0.440 72 G N 1.295 110.062 108.800 -0.055 0.000 2.441 72 G HA2 0.500 4.459 3.960 -0.002 0.000 0.222 72 G HA3 0.500 4.459 3.960 -0.002 0.000 0.222 72 G C -1.527 173.336 174.900 -0.062 0.000 1.254 72 G CA -0.050 44.925 45.100 -0.209 0.000 0.959 72 G HN 2.001 nan 8.290 nan 0.000 0.474 73 F N -1.242 118.680 119.950 -0.048 0.000 2.650 73 F HA 0.684 5.210 4.527 -0.002 0.000 0.310 73 F C 0.604 176.367 175.800 -0.062 0.000 1.112 73 F CA -0.345 57.609 58.000 -0.076 0.000 0.986 73 F CB 1.479 40.397 39.000 -0.137 0.000 1.285 73 F HN 0.526 nan 8.300 nan 0.000 0.440 74 S N -0.934 114.876 115.700 0.182 0.000 2.535 74 S HA 0.221 4.690 4.470 -0.002 0.000 0.214 74 S C -0.349 174.337 174.600 0.143 0.000 0.980 74 S CA 0.496 58.763 58.200 0.112 0.000 0.907 74 S CB -0.319 62.886 63.200 0.008 0.000 0.790 74 S HN 0.824 nan 8.310 nan 0.000 0.510 75 D N 0.185 120.659 120.400 0.123 0.000 2.661 75 D HA 0.428 5.066 4.640 -0.002 0.000 0.228 75 D C 0.469 176.707 176.300 -0.102 0.000 1.210 75 D CA -0.339 53.683 54.000 0.035 0.000 0.826 75 D CB 1.531 42.340 40.800 0.016 0.000 1.542 75 D HN -0.061 nan 8.370 nan 0.000 0.447 76 S N 1.324 116.949 115.700 -0.124 0.000 2.535 76 S HA 0.236 4.704 4.470 -0.002 0.000 0.214 76 S C 1.906 176.409 174.600 -0.162 0.000 0.980 76 S CA 0.333 58.388 58.200 -0.242 0.000 0.907 76 S CB 0.131 63.313 63.200 -0.031 0.000 0.790 76 S HN 0.566 nan 8.310 nan 0.000 0.510 77 A N 2.644 125.406 122.820 -0.096 0.000 1.940 77 A HA -0.035 4.284 4.320 -0.002 0.000 0.219 77 A C 1.731 179.269 177.584 -0.076 0.000 1.176 77 A CA 1.618 53.616 52.037 -0.065 0.000 0.631 77 A CB -0.603 18.372 19.000 -0.041 0.000 0.814 77 A HN 0.529 nan 8.150 nan 0.000 0.446 78 N N -0.491 118.149 118.700 -0.099 0.000 2.321 78 N HA 0.125 4.864 4.740 -0.002 0.000 0.242 78 N C 0.365 175.802 175.510 -0.121 0.000 1.141 78 N CA 0.661 53.660 53.050 -0.085 0.000 0.864 78 N CB 0.268 38.724 38.487 -0.052 0.000 1.100 78 N HN 0.650 nan 8.380 nan 0.000 0.510 79 T N -3.651 110.784 114.554 -0.198 0.000 2.891 79 T HA 0.303 4.652 4.350 -0.002 0.000 0.294 79 T C 1.202 175.837 174.700 -0.108 0.000 1.065 79 T CA -0.440 61.530 62.100 -0.218 0.000 0.936 79 T CB 0.597 69.199 68.868 -0.443 0.000 1.415 79 T HN -0.025 nan 8.240 nan 0.000 0.572 80 S N -0.515 115.145 115.700 -0.068 0.000 2.511 80 S HA 0.162 4.631 4.470 -0.002 0.000 0.214 80 S C 1.798 176.382 174.600 -0.026 0.000 0.997 80 S CA -0.338 57.842 58.200 -0.033 0.000 0.908 80 S CB -0.480 62.714 63.200 -0.010 0.000 0.803 80 S HN 0.568 nan 8.310 nan 0.000 0.504 81 L N 2.277 123.484 121.223 -0.026 0.000 2.093 81 L HA 0.035 4.374 4.340 -0.002 0.000 0.208 81 L C 2.241 179.103 176.870 -0.013 0.000 1.085 81 L CA 1.573 56.415 54.840 0.003 0.000 0.755 81 L CB -0.768 41.335 42.059 0.072 0.000 0.904 81 L HN 0.409 nan 8.230 nan 0.000 0.435 82 G N -0.918 107.853 108.800 -0.048 0.000 2.403 82 G HA2 -0.144 3.815 3.960 -0.002 0.000 0.216 82 G HA3 -0.144 3.815 3.960 -0.002 0.000 0.216 82 G C 1.514 176.392 174.900 -0.036 0.000 1.154 82 G CA 0.547 45.618 45.100 -0.048 0.000 0.784 82 G HN 0.238 nan 8.290 nan 0.000 0.538 83 K N -0.799 119.580 120.400 -0.035 0.000 2.502 83 K HA 0.208 4.527 4.320 -0.002 0.000 0.211 83 K C 1.426 178.014 176.600 -0.019 0.000 1.259 83 K CA 0.113 56.385 56.287 -0.025 0.000 0.983 83 K CB 0.885 33.370 32.500 -0.026 0.000 1.054 83 K HN 0.112 nan 8.250 nan 0.000 0.572 84 K N 0.235 120.625 120.400 -0.018 0.000 2.358 84 K HA 0.140 4.459 4.320 -0.002 0.000 0.197 84 K C 0.533 177.125 176.600 -0.013 0.000 1.025 84 K CA 0.543 56.822 56.287 -0.013 0.000 1.104 84 K CB 0.956 33.450 32.500 -0.009 0.000 0.855 84 K HN 0.265 nan 8.250 nan 0.000 0.531 85 G N 2.405 111.196 108.800 -0.015 0.000 2.171 85 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.238 85 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.238 85 G C -0.309 174.580 174.900 -0.018 0.000 1.039 85 G CA 0.332 45.423 45.100 -0.015 0.000 0.759 85 G HN 0.476 nan 8.290 nan 0.000 0.501 86 E N 0.355 120.545 120.200 -0.017 0.000 2.349 86 E HA 0.595 4.944 4.350 -0.002 0.000 0.262 86 E C 0.759 177.336 176.600 -0.038 0.000 1.088 86 E CA -0.060 56.324 56.400 -0.026 0.000 0.899 86 E CB 0.674 30.362 29.700 -0.020 0.000 1.044 86 E HN 0.441 nan 8.360 nan 0.000 0.420 87 T N 0.294 114.808 114.554 -0.068 0.000 2.882 87 T HA 0.084 4.433 4.350 -0.002 0.000 0.287 87 T C 1.035 175.657 174.700 -0.131 0.000 1.014 87 T CA -0.804 61.233 62.100 -0.105 0.000 1.049 87 T CB 1.028 69.812 68.868 -0.140 0.000 1.001 87 T HN 0.514 nan 8.240 nan 0.000 0.525 88 L N 1.857 122.976 121.223 -0.173 0.000 2.046 88 L HA 0.083 4.422 4.340 -0.002 0.000 0.208 88 L C 2.799 179.503 176.870 -0.277 0.000 1.077 88 L CA 2.318 57.034 54.840 -0.206 0.000 0.747 88 L CB -1.506 40.374 42.059 -0.298 0.000 0.896 88 L HN 0.956 nan 8.230 nan 0.000 0.432 89 A N -0.787 121.760 122.820 -0.456 0.000 1.917 89 A HA -0.270 4.049 4.320 -0.002 0.000 0.219 89 A C 1.989 179.218 177.584 -0.593 0.000 1.182 89 A CA 2.254 53.747 52.037 -0.908 0.000 0.633 89 A CB -0.823 17.517 19.000 -1.100 0.000 0.819 89 A HN 0.547 nan 8.150 nan 0.000 0.448 90 D N -1.288 118.924 120.400 -0.313 0.000 2.213 90 D HA -0.019 4.620 4.640 -0.002 0.000 0.205 90 D C 2.043 178.284 176.300 -0.099 0.000 0.961 90 D CA 1.437 55.336 54.000 -0.168 0.000 0.853 90 D CB -0.654 40.083 40.800 -0.104 0.000 0.967 90 D HN 0.384 nan 8.370 nan 0.000 0.496 91 T N 1.778 116.298 114.554 -0.057 0.000 2.635 91 T HA -0.152 4.197 4.350 -0.002 0.000 0.267 91 T C 1.953 176.661 174.700 0.014 0.000 1.040 91 T CA 0.723 62.843 62.100 0.034 0.000 1.156 91 T CB -0.089 68.876 68.868 0.161 0.000 0.863 91 T HN 0.077 nan 8.240 nan 0.000 0.430 92 I N 1.520 122.083 120.570 -0.012 0.000 2.127 92 I HA -0.135 4.033 4.170 -0.002 0.000 0.241 92 I C 2.695 178.799 176.117 -0.023 0.000 1.075 92 I CA 1.339 62.635 61.300 -0.007 0.000 1.334 92 I CB -1.562 36.429 38.000 -0.015 0.000 1.040 92 I HN 0.199 nan 8.210 nan 0.000 0.405 93 S N 0.973 116.655 115.700 -0.030 0.000 2.374 93 S HA -0.157 4.312 4.470 -0.002 0.000 0.227 93 S C 2.092 176.645 174.600 -0.078 0.000 1.037 93 S CA 1.838 60.039 58.200 0.000 0.000 1.024 93 S CB -0.608 62.604 63.200 0.020 0.000 0.861 93 S HN 0.520 nan 8.310 nan 0.000 0.456 94 V N -0.432 119.402 119.914 -0.133 0.000 2.719 94 V HA 0.138 4.257 4.120 -0.002 0.000 0.252 94 V C 1.758 177.465 176.094 -0.645 0.000 1.065 94 V CA 1.088 63.228 62.300 -0.267 0.000 1.086 94 V CB -0.724 31.004 31.823 -0.158 0.000 0.700 94 V HN 0.446 nan 8.190 nan 0.000 0.467 95 I N 0.966 121.274 120.570 -0.436 0.000 2.761 95 I HA -0.103 4.066 4.170 -0.002 0.000 0.261 95 I C 2.577 178.510 176.117 -0.306 0.000 1.198 95 I CA 1.190 62.209 61.300 -0.470 0.000 1.482 95 I CB -0.197 37.725 38.000 -0.130 0.000 1.100 95 I HN 0.292 nan 8.210 nan 0.000 0.445 96 S N 0.293 115.883 115.700 -0.182 0.000 2.399 96 S HA -0.165 4.303 4.470 -0.002 0.000 0.231 96 S C 1.924 176.486 174.600 -0.063 0.000 1.022 96 S CA 1.912 60.066 58.200 -0.076 0.000 0.983 96 S CB -0.491 62.697 63.200 -0.021 0.000 0.803 96 S HN 0.620 nan 8.310 nan 0.000 0.480 97 T N -1.179 113.294 114.554 -0.134 0.000 3.284 97 T HA 0.106 4.454 4.350 -0.002 0.000 0.252 97 T C 0.700 175.557 174.700 0.261 0.000 1.144 97 T CA 0.361 62.482 62.100 0.036 0.000 1.021 97 T CB -0.301 68.607 68.868 0.067 0.000 0.984 97 T HN 0.421 nan 8.240 nan 0.000 0.545 98 Y N 0.230 120.544 120.300 0.025 0.000 2.640 98 Y HA 0.436 4.985 4.550 -0.002 0.000 0.274 98 Y C 0.833 176.742 175.900 0.015 0.000 1.164 98 Y CA -1.226 56.886 58.100 0.020 0.000 1.189 98 Y CB 0.043 38.516 38.460 0.023 0.000 1.333 98 Y HN 0.305 nan 8.280 nan 0.000 0.494 99 V N -1.714 118.306 119.914 0.178 0.000 3.019 99 V HA 0.556 4.675 4.120 -0.002 0.000 0.317 99 V C 0.244 176.370 176.094 0.053 0.000 1.094 99 V CA -0.688 61.670 62.300 0.096 0.000 1.000 99 V CB 2.447 34.312 31.823 0.071 0.000 1.060 99 V HN 0.055 nan 8.190 nan 0.000 0.443 100 D N 1.213 121.633 120.400 0.034 0.000 2.327 100 D HA 0.406 5.045 4.640 -0.002 0.000 0.205 100 D C 0.661 176.959 176.300 -0.003 0.000 0.989 100 D CA 1.457 55.468 54.000 0.017 0.000 0.873 100 D CB 1.113 41.928 40.800 0.024 0.000 0.955 100 D HN 0.936 nan 8.370 nan 0.000 0.515 101 A N 0.336 123.152 122.820 -0.007 0.000 2.572 101 A HA 0.655 4.973 4.320 -0.002 0.000 0.295 101 A C -1.313 176.252 177.584 -0.032 0.000 1.072 101 A CA -0.613 51.413 52.037 -0.019 0.000 0.691 101 A CB 1.512 20.498 19.000 -0.023 0.000 1.291 101 A HN 0.003 nan 8.150 nan 0.000 0.404 102 I N 1.671 122.219 120.570 -0.036 0.000 2.355 102 I HA 0.370 4.539 4.170 -0.002 0.000 0.288 102 I C -0.766 175.284 176.117 -0.113 0.000 0.999 102 I CA -0.793 60.471 61.300 -0.060 0.000 1.163 102 I CB 1.726 39.712 38.000 -0.023 0.000 1.316 102 I HN 0.310 nan 8.210 nan 0.000 0.454 103 V N 7.588 127.391 119.914 -0.184 0.000 2.407 103 V HA 0.447 4.566 4.120 -0.002 0.000 0.278 103 V C 0.021 175.981 176.094 -0.223 0.000 1.037 103 V CA -0.392 61.733 62.300 -0.291 0.000 0.900 103 V CB 1.620 33.128 31.823 -0.526 0.000 0.983 103 V HN 0.674 nan 8.190 nan 0.000 0.459 104 M N 6.082 125.544 119.600 -0.230 0.000 2.327 104 M HA 0.552 5.031 4.480 -0.002 0.000 0.298 104 M C -1.187 174.924 176.300 -0.314 0.000 1.065 104 M CA -0.626 54.565 55.300 -0.182 0.000 0.916 104 M CB 1.950 34.544 32.600 -0.009 0.000 1.630 104 M HN 0.523 nan 8.290 nan 0.000 0.442 105 R N 3.308 123.524 120.500 -0.473 0.000 2.393 105 R HA 0.495 4.834 4.340 -0.002 0.000 0.310 105 R C -1.483 174.881 176.300 0.107 0.000 0.968 105 R CA -0.300 55.589 56.100 -0.351 0.000 0.867 105 R CB 1.220 31.117 30.300 -0.672 0.000 1.124 105 R HN 0.796 nan 8.270 nan 0.000 0.450 106 H N 4.285 123.330 119.070 -0.041 0.000 2.996 106 H HA 0.226 4.781 4.556 -0.002 0.000 0.368 106 H C -2.110 173.200 175.328 -0.031 0.000 1.185 106 H CA -1.602 54.431 56.048 -0.026 0.000 1.160 106 H CB 3.025 32.694 29.762 -0.154 0.000 1.820 106 H HN 0.303 nan 8.280 nan 0.000 0.547 107 P HA -0.055 nan 4.420 nan 0.000 0.229 107 P C -0.033 177.293 177.300 0.042 0.000 1.160 107 P CA 0.612 63.668 63.100 -0.073 0.000 0.777 107 P CB 1.016 32.616 31.700 -0.166 0.000 0.814 108 Q N 0.690 120.619 119.800 0.215 0.000 2.278 108 Q HA 0.214 4.553 4.340 -0.002 0.000 0.257 108 Q C -0.534 175.523 176.000 0.095 0.000 0.928 108 Q CA -0.329 55.562 55.803 0.147 0.000 0.932 108 Q CB 0.877 29.698 28.738 0.139 0.000 1.221 108 Q HN -0.031 nan 8.270 nan 0.000 0.434 109 E N 0.918 121.153 120.200 0.058 0.000 2.415 109 E HA 0.362 4.711 4.350 -0.002 0.000 0.263 109 E C 0.806 177.401 176.600 -0.009 0.000 0.995 109 E CA 1.144 57.566 56.400 0.036 0.000 0.915 109 E CB 0.461 30.192 29.700 0.052 0.000 0.951 109 E HN 0.803 nan 8.360 nan 0.000 0.449 110 G N 1.725 110.506 108.800 -0.031 0.000 2.179 110 G HA2 -0.294 3.664 3.960 -0.002 0.000 0.220 110 G HA3 -0.294 3.664 3.960 -0.002 0.000 0.220 110 G C 1.075 175.902 174.900 -0.121 0.000 0.990 110 G CA 0.366 45.427 45.100 -0.064 0.000 0.646 110 G HN 0.663 nan 8.290 nan 0.000 0.517 111 A N 0.276 122.986 122.820 -0.184 0.000 1.972 111 A HA 0.420 4.739 4.320 -0.002 0.000 0.219 111 A C 2.743 180.173 177.584 -0.258 0.000 1.169 111 A CA 2.662 54.483 52.037 -0.359 0.000 0.635 111 A CB -0.670 17.919 19.000 -0.685 0.000 0.810 111 A HN 1.755 nan 8.150 nan 0.000 0.446 112 A N -0.367 122.354 122.820 -0.164 0.000 1.872 112 A HA -0.045 4.274 4.320 -0.002 0.000 0.214 112 A C 2.183 179.690 177.584 -0.128 0.000 1.187 112 A CA 1.612 53.574 52.037 -0.125 0.000 0.614 112 A CB -0.435 18.518 19.000 -0.078 0.000 0.826 112 A HN 0.488 nan 8.150 nan 0.000 0.442 113 R N -0.517 119.918 120.500 -0.109 0.000 2.091 113 R HA -0.112 4.227 4.340 -0.002 0.000 0.238 113 R C 2.068 178.311 176.300 -0.094 0.000 1.136 113 R CA 1.507 57.542 56.100 -0.108 0.000 0.959 113 R CB -0.405 29.848 30.300 -0.080 0.000 0.856 113 R HN 0.435 nan 8.270 nan 0.000 0.437 114 L N 0.388 121.569 121.223 -0.071 0.000 2.042 114 L HA -0.111 4.228 4.340 -0.002 0.000 0.210 114 L C 2.052 178.965 176.870 0.072 0.000 1.076 114 L CA 2.431 57.273 54.840 0.003 0.000 0.749 114 L CB -1.394 40.630 42.059 -0.059 0.000 0.893 114 L HN 0.368 nan 8.230 nan 0.000 0.432 115 A N -0.676 122.126 122.820 -0.030 0.000 1.972 115 A HA -0.200 4.119 4.320 -0.002 0.000 0.219 115 A C 2.271 179.845 177.584 -0.015 0.000 1.169 115 A CA 2.134 54.172 52.037 0.002 0.000 0.635 115 A CB -0.960 18.002 19.000 -0.064 0.000 0.810 115 A HN 0.661 nan 8.150 nan 0.000 0.446 116 T N -1.460 112.991 114.554 -0.172 0.000 2.867 116 T HA -0.129 4.219 4.350 -0.002 0.000 0.268 116 T C 1.437 176.037 174.700 -0.165 0.000 1.057 116 T CA 1.265 63.160 62.100 -0.341 0.000 1.136 116 T CB -0.442 68.006 68.868 -0.701 0.000 0.874 116 T HN 0.591 nan 8.240 nan 0.000 0.466 117 E N 0.853 120.957 120.200 -0.159 0.000 2.209 117 E HA -0.102 4.246 4.350 -0.002 0.000 0.196 117 E C 1.211 177.482 176.600 -0.548 0.000 0.993 117 E CA 1.064 57.240 56.400 -0.374 0.000 0.819 117 E CB -0.352 28.968 29.700 -0.634 0.000 0.745 117 E HN 0.704 nan 8.360 nan 0.000 0.477 118 F N 0.131 120.046 119.950 -0.059 0.000 2.706 118 F HA 0.087 4.613 4.527 -0.002 0.000 0.308 118 F C 2.169 177.950 175.800 -0.030 0.000 1.095 118 F CA 0.239 58.213 58.000 -0.043 0.000 1.244 118 F CB 0.308 39.278 39.000 -0.050 0.000 1.063 118 F HN -0.102 nan 8.300 nan 0.000 0.582 119 S N -0.623 115.145 115.700 0.113 0.000 2.607 119 S HA 0.399 4.868 4.470 -0.002 0.000 0.224 119 S C 1.529 176.175 174.600 0.076 0.000 0.969 119 S CA 0.367 58.623 58.200 0.093 0.000 0.927 119 S CB -0.767 62.496 63.200 0.106 0.000 0.772 119 S HN 0.560 nan 8.310 nan 0.000 0.533 120 G N 3.541 112.375 108.800 0.057 0.000 2.550 120 G HA2 -0.403 3.556 3.960 -0.002 0.000 0.277 120 G HA3 -0.403 3.556 3.960 -0.002 0.000 0.277 120 G C 0.448 175.368 174.900 0.034 0.000 1.190 120 G CA 0.157 45.275 45.100 0.030 0.000 0.971 120 G HN 0.667 nan 8.290 nan 0.000 0.559 121 N N 0.535 119.237 118.700 0.002 0.000 2.461 121 N HA 0.068 4.806 4.740 -0.002 0.000 0.188 121 N C 0.887 176.358 175.510 -0.065 0.000 1.134 121 N CA 1.033 54.059 53.050 -0.040 0.000 0.878 121 N CB 0.200 38.661 38.487 -0.042 0.000 0.972 121 N HN 0.581 nan 8.380 nan 0.000 0.456 122 V N 2.758 122.666 119.914 -0.010 0.000 2.555 122 V HA 0.189 4.308 4.120 -0.002 0.000 0.286 122 V C -2.056 174.042 176.094 0.006 0.000 1.044 122 V CA -1.242 61.052 62.300 -0.011 0.000 1.026 122 V CB 0.825 32.661 31.823 0.022 0.000 0.981 122 V HN 0.099 nan 8.190 nan 0.000 0.480 123 P HA 0.263 nan 4.420 nan 0.000 0.275 123 P C -0.844 176.552 177.300 0.160 0.000 1.228 123 P CA -0.207 62.898 63.100 0.008 0.000 0.786 123 P CB 0.779 32.419 31.700 -0.100 0.000 0.927 124 V N 4.353 124.482 119.914 0.358 0.000 2.384 124 V HA 0.265 4.384 4.120 -0.002 0.000 0.287 124 V C -0.295 175.846 176.094 0.080 0.000 1.020 124 V CA -0.582 61.787 62.300 0.114 0.000 0.850 124 V CB 1.176 32.988 31.823 -0.017 0.000 0.987 124 V HN 0.305 nan 8.190 nan 0.000 0.436 125 L N 4.217 125.443 121.223 0.004 0.000 2.307 125 L HA 0.506 4.845 4.340 -0.002 0.000 0.284 125 L C 0.156 177.017 176.870 -0.016 0.000 1.023 125 L CA -0.621 54.227 54.840 0.014 0.000 0.810 125 L CB 1.083 43.133 42.059 -0.015 0.000 1.231 125 L HN 0.581 nan 8.230 nan 0.000 0.423 126 N N 1.889 120.616 118.700 0.046 0.000 2.406 126 N HA 0.308 5.047 4.740 -0.002 0.000 0.251 126 N C 0.540 176.123 175.510 0.121 0.000 1.069 126 N CA 0.035 53.111 53.050 0.043 0.000 0.947 126 N CB 1.487 40.009 38.487 0.058 0.000 1.111 126 N HN 0.702 nan 8.380 nan 0.000 0.497 127 A N 2.441 125.280 122.820 0.031 0.000 2.251 127 A HA 0.441 4.760 4.320 -0.002 0.000 0.209 127 A C 0.769 178.399 177.584 0.077 0.000 1.187 127 A CA 0.521 52.626 52.037 0.113 0.000 0.823 127 A CB -0.538 18.339 19.000 -0.205 0.000 0.846 127 A HN 0.861 nan 8.150 nan 0.000 0.486 128 G N 0.840 109.653 108.800 0.022 0.000 2.621 128 G HA2 0.331 4.290 3.960 -0.002 0.000 0.355 128 G HA3 0.331 4.290 3.960 -0.002 0.000 0.355 128 G C -1.622 173.270 174.900 -0.015 0.000 1.509 128 G CA -0.276 44.801 45.100 -0.038 0.000 1.000 128 G HN 0.363 nan 8.290 nan 0.000 0.646 129 D N 1.877 122.292 120.400 0.025 0.000 2.477 129 D HA 0.569 5.208 4.640 -0.002 0.000 0.239 129 D C 1.317 177.651 176.300 0.058 0.000 1.102 129 D CA 0.454 54.478 54.000 0.039 0.000 0.901 129 D CB 0.677 41.487 40.800 0.016 0.000 1.026 129 D HN 1.714 nan 8.370 nan 0.000 0.515 130 G N 3.035 111.868 108.800 0.056 0.000 2.622 130 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.307 130 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.307 130 G C 0.629 175.573 174.900 0.073 0.000 1.226 130 G CA 0.768 45.903 45.100 0.057 0.000 0.997 130 G HN 1.097 nan 8.290 nan 0.000 0.551 131 S N 0.790 116.570 115.700 0.132 0.000 2.573 131 S HA 0.360 4.829 4.470 -0.002 0.000 0.244 131 S C 0.991 175.755 174.600 0.274 0.000 0.984 131 S CA 0.819 59.136 58.200 0.195 0.000 1.001 131 S CB 0.613 64.019 63.200 0.342 0.000 0.788 131 S HN 0.811 nan 8.310 nan 0.000 0.456 132 N N 1.797 120.626 118.700 0.215 0.000 2.288 132 N HA 0.087 4.826 4.740 -0.002 0.000 0.199 132 N C 0.144 175.819 175.510 0.275 0.000 1.043 132 N CA 0.959 54.170 53.050 0.268 0.000 0.947 132 N CB 0.130 38.700 38.487 0.139 0.000 1.140 132 N HN 0.251 nan 8.380 nan 0.000 0.490 133 Q N -0.652 119.252 119.800 0.172 0.000 2.348 133 Q HA 0.234 4.573 4.340 -0.002 0.000 0.271 133 Q C -1.199 174.923 176.000 0.203 0.000 1.067 133 Q CA -0.445 55.461 55.803 0.171 0.000 0.839 133 Q CB 1.807 30.625 28.738 0.132 0.000 1.354 133 Q HN 0.509 nan 8.270 nan 0.000 0.447 134 H N 2.051 121.174 119.070 0.088 0.000 2.490 134 H HA 0.246 4.801 4.556 -0.002 0.000 0.230 134 H C -2.084 173.310 175.328 0.109 0.000 1.417 134 H CA -2.082 54.025 56.048 0.098 0.000 1.449 134 H CB 0.702 30.523 29.762 0.097 0.000 1.649 134 H HN 0.279 nan 8.280 nan 0.000 0.519 135 P HA -0.120 nan 4.420 nan 0.000 0.219 135 P C 1.357 178.692 177.300 0.058 0.000 1.150 135 P CA 1.355 64.516 63.100 0.102 0.000 0.814 135 P CB 0.152 31.921 31.700 0.115 0.000 0.787 136 T N -4.112 110.474 114.554 0.054 0.000 3.118 136 T HA -0.041 4.307 4.350 -0.002 0.000 0.260 136 T C 1.970 176.596 174.700 -0.124 0.000 1.139 136 T CA 0.537 62.638 62.100 0.000 0.000 1.085 136 T CB -0.398 68.513 68.868 0.072 0.000 0.934 136 T HN -0.068 nan 8.240 nan 0.000 0.518 137 Q N 1.811 121.433 119.800 -0.298 0.000 2.020 137 Q HA -0.003 4.335 4.340 -0.002 0.000 0.198 137 Q C 2.378 178.339 176.000 -0.065 0.000 0.974 137 Q CA 2.158 57.769 55.803 -0.321 0.000 0.829 137 Q CB -1.109 27.324 28.738 -0.507 0.000 0.894 137 Q HN 0.509 nan 8.270 nan 0.000 0.433 138 T N 1.317 115.855 114.554 -0.027 0.000 2.699 138 T HA -0.164 4.185 4.350 -0.002 0.000 0.268 138 T C 1.718 176.465 174.700 0.078 0.000 1.036 138 T CA 1.537 63.662 62.100 0.042 0.000 1.147 138 T CB -0.334 68.565 68.868 0.051 0.000 0.862 138 T HN 0.216 nan 8.240 nan 0.000 0.446 139 L N 0.646 121.911 121.223 0.069 0.000 2.046 139 L HA -0.071 4.268 4.340 -0.002 0.000 0.208 139 L C 2.403 179.352 176.870 0.133 0.000 1.077 139 L CA 1.146 56.048 54.840 0.104 0.000 0.747 139 L CB -0.681 41.423 42.059 0.075 0.000 0.896 139 L HN 0.346 nan 8.230 nan 0.000 0.432 140 L N -3.572 117.698 121.223 0.079 0.000 2.376 140 L HA 0.003 4.342 4.340 -0.002 0.000 0.219 140 L C 1.686 178.680 176.870 0.207 0.000 1.133 140 L CA 1.301 56.206 54.840 0.110 0.000 0.816 140 L CB -0.675 41.391 42.059 0.012 0.000 0.933 140 L HN 0.044 nan 8.230 nan 0.000 0.449 141 D N 0.920 121.431 120.400 0.185 0.000 2.110 141 D HA -0.062 4.576 4.640 -0.002 0.000 0.202 141 D C 2.365 178.779 176.300 0.189 0.000 0.975 141 D CA 1.546 55.677 54.000 0.218 0.000 0.839 141 D CB -0.223 40.694 40.800 0.196 0.000 0.996 141 D HN 0.389 nan 8.370 nan 0.000 0.464 142 L N 0.089 121.401 121.223 0.149 0.000 2.042 142 L HA -0.188 4.151 4.340 -0.002 0.000 0.210 142 L C 2.468 179.402 176.870 0.107 0.000 1.076 142 L CA 0.926 55.821 54.840 0.091 0.000 0.749 142 L CB -0.510 41.610 42.059 0.102 0.000 0.893 142 L HN -0.033 nan 8.230 nan 0.000 0.432 143 F N 1.017 121.004 119.950 0.062 0.000 2.046 143 F HA -0.286 4.240 4.527 -0.001 0.000 0.297 143 F C 2.598 178.450 175.800 0.087 0.000 1.123 143 F CA 2.350 60.395 58.000 0.075 0.000 1.199 143 F CB -0.510 38.553 39.000 0.106 0.000 0.972 143 F HN -0.068 nan 8.300 nan 0.000 0.474 144 T N 1.388 116.193 114.554 0.419 0.000 2.788 144 T HA -0.178 4.171 4.350 -0.002 0.000 0.268 144 T C 2.127 176.909 174.700 0.137 0.000 1.044 144 T CA 1.872 64.176 62.100 0.340 0.000 1.139 144 T CB -0.448 68.653 68.868 0.389 0.000 0.867 144 T HN 0.264 nan 8.240 nan 0.000 0.454 145 I N 0.708 121.327 120.570 0.083 0.000 2.202 145 I HA -0.170 3.999 4.170 -0.002 0.000 0.242 145 I C 2.896 178.963 176.117 -0.084 0.000 1.091 145 I CA 1.272 62.572 61.300 -0.000 0.000 1.368 145 I CB -0.448 37.554 38.000 0.004 0.000 1.058 145 I HN 0.274 nan 8.210 nan 0.000 0.410 146 Q N 0.917 120.645 119.800 -0.121 0.000 2.050 146 Q HA -0.278 4.061 4.340 -0.002 0.000 0.202 146 Q C 2.268 178.158 176.000 -0.183 0.000 0.980 146 Q CA 1.675 57.374 55.803 -0.174 0.000 0.840 146 Q CB -0.101 28.511 28.738 -0.210 0.000 0.898 146 Q HN 0.495 nan 8.270 nan 0.000 0.424 147 Q N -0.438 119.236 119.800 -0.210 0.000 2.112 147 Q HA -0.193 4.146 4.340 -0.002 0.000 0.206 147 Q C 1.962 177.887 176.000 -0.126 0.000 0.987 147 Q CA 2.434 58.133 55.803 -0.173 0.000 0.858 147 Q CB -0.014 28.672 28.738 -0.088 0.000 0.905 147 Q HN 0.622 nan 8.270 nan 0.000 0.420 148 T N -1.482 112.981 114.554 -0.152 0.000 2.739 148 T HA -0.019 4.329 4.350 -0.002 0.000 0.246 148 T C 1.359 175.944 174.700 -0.191 0.000 1.058 148 T CA 0.566 62.514 62.100 -0.254 0.000 1.184 148 T CB -0.415 68.192 68.868 -0.436 0.000 0.887 148 T HN 0.099 nan 8.240 nan 0.000 0.408 149 E N 1.644 121.750 120.200 -0.157 0.000 2.533 149 E HA 0.157 4.506 4.350 -0.002 0.000 0.201 149 E C 1.815 178.347 176.600 -0.113 0.000 1.097 149 E CA 0.688 57.013 56.400 -0.124 0.000 0.887 149 E CB -0.902 28.737 29.700 -0.103 0.000 0.855 149 E HN 0.856 nan 8.360 nan 0.000 0.540 150 G N 1.866 110.594 108.800 -0.120 0.000 2.353 150 G HA2 -0.387 3.572 3.960 -0.002 0.000 0.258 150 G HA3 -0.387 3.572 3.960 -0.002 0.000 0.258 150 G C 0.566 175.398 174.900 -0.113 0.000 1.013 150 G CA 0.993 46.028 45.100 -0.108 0.000 0.622 150 G HN 0.474 nan 8.290 nan 0.000 0.535 151 R N -1.403 119.022 120.500 -0.126 0.000 2.831 151 R HA 0.829 5.167 4.340 -0.002 0.000 0.266 151 R C 0.064 176.241 176.300 -0.205 0.000 1.051 151 R CA -0.938 55.076 56.100 -0.142 0.000 0.943 151 R CB 0.527 30.761 30.300 -0.111 0.000 1.228 151 R HN 0.222 nan 8.270 nan 0.000 0.467 152 L N -0.254 120.797 121.223 -0.287 0.000 3.135 152 L HA 0.386 4.725 4.340 -0.002 0.000 0.279 152 L C -0.989 175.644 176.870 -0.394 0.000 1.200 152 L CA -0.035 54.517 54.840 -0.479 0.000 1.016 152 L CB 0.659 42.121 42.059 -0.995 0.000 1.391 152 L HN 0.662 nan 8.230 nan 0.000 0.588 153 D N -0.476 119.813 120.400 -0.185 0.000 2.457 153 D HA 0.320 4.959 4.640 -0.002 0.000 0.240 153 D C -0.423 175.815 176.300 -0.103 0.000 1.041 153 D CA -0.541 53.422 54.000 -0.061 0.000 0.861 153 D CB 0.950 41.762 40.800 0.020 0.000 1.394 153 D HN -0.030 nan 8.370 nan 0.000 0.473 154 N N 0.429 119.056 118.700 -0.121 0.000 2.708 154 N HA -0.182 4.557 4.740 -0.002 0.000 0.255 154 N C -1.371 174.004 175.510 -0.225 0.000 1.046 154 N CA 0.198 53.142 53.050 -0.176 0.000 0.715 154 N CB -0.960 37.451 38.487 -0.126 0.000 0.895 154 N HN 0.325 nan 8.380 nan 0.000 0.545 155 L N 0.607 121.676 121.223 -0.257 0.000 2.346 155 L HA 0.421 4.760 4.340 -0.002 0.000 0.276 155 L C 0.273 176.963 176.870 -0.300 0.000 1.006 155 L CA -0.882 53.825 54.840 -0.221 0.000 0.817 155 L CB 1.302 43.273 42.059 -0.146 0.000 1.272 155 L HN 0.247 nan 8.230 nan 0.000 0.421 156 H N 3.116 122.153 119.070 -0.055 0.000 2.741 156 H HA 0.267 4.821 4.556 -0.003 0.000 0.282 156 H C -0.776 174.596 175.328 0.075 0.000 1.122 156 H CA -0.269 55.802 56.048 0.038 0.000 1.293 156 H CB 1.462 31.300 29.762 0.127 0.000 1.415 156 H HN 0.167 nan 8.280 nan 0.000 0.472 157 V N 3.374 123.368 119.914 0.134 0.000 2.311 157 V HA 0.329 4.448 4.120 -0.002 0.000 0.275 157 V C 0.480 176.794 176.094 0.366 0.000 1.022 157 V CA -0.781 61.648 62.300 0.215 0.000 0.830 157 V CB 0.956 32.897 31.823 0.197 0.000 1.012 157 V HN 0.795 nan 8.190 nan 0.000 0.452 158 A N 6.827 129.836 122.820 0.315 0.000 2.289 158 A HA 0.840 5.159 4.320 -0.002 0.000 0.298 158 A C -0.281 177.475 177.584 0.288 0.000 1.208 158 A CA -0.413 51.801 52.037 0.295 0.000 0.845 158 A CB 0.431 19.485 19.000 0.091 0.000 1.125 158 A HN 0.815 nan 8.150 nan 0.000 0.517 159 M N 3.470 123.283 119.600 0.356 0.000 2.043 159 M HA 0.306 4.785 4.480 -0.002 0.000 0.322 159 M C -1.123 175.321 176.300 0.240 0.000 0.962 159 M CA -0.306 55.201 55.300 0.345 0.000 0.927 159 M CB 1.777 34.602 32.600 0.376 0.000 1.466 159 M HN 0.366 nan 8.290 nan 0.000 0.412 160 V N 3.265 123.265 119.914 0.142 0.000 2.350 160 V HA 0.944 5.063 4.120 -0.002 0.000 0.276 160 V C 0.599 176.748 176.094 0.091 0.000 1.028 160 V CA 0.001 62.322 62.300 0.034 0.000 0.860 160 V CB 0.434 32.256 31.823 -0.001 0.000 0.990 160 V HN 1.117 nan 8.190 nan 0.000 0.453 161 G N 4.531 113.426 108.800 0.158 0.000 2.217 161 G HA2 -0.066 3.893 3.960 -0.002 0.000 0.126 161 G HA3 -0.066 3.893 3.960 -0.002 0.000 0.126 161 G C -1.021 173.984 174.900 0.175 0.000 1.293 161 G CA -0.167 45.064 45.100 0.218 0.000 1.219 161 G HN 0.641 nan 8.290 nan 0.000 0.477 162 D N 1.857 122.328 120.400 0.117 0.000 2.441 162 D HA 0.511 5.150 4.640 -0.002 0.000 0.221 162 D C 1.662 177.994 176.300 0.053 0.000 1.156 162 D CA -0.353 53.713 54.000 0.109 0.000 0.896 162 D CB 0.219 41.107 40.800 0.147 0.000 1.028 162 D HN 0.357 nan 8.370 nan 0.000 0.509 163 L N 2.937 124.162 121.223 0.004 0.000 2.446 163 L HA 0.089 4.428 4.340 -0.002 0.000 0.219 163 L C 2.314 179.164 176.870 -0.033 0.000 1.116 163 L CA 0.096 54.894 54.840 -0.071 0.000 0.844 163 L CB -0.099 41.850 42.059 -0.183 0.000 0.970 163 L HN 0.302 nan 8.230 nan 0.000 0.457 164 K N 0.801 121.151 120.400 -0.082 0.000 2.001 164 K HA -0.169 4.150 4.320 -0.002 0.000 0.208 164 K C 1.663 178.222 176.600 -0.068 0.000 1.048 164 K CA 1.676 57.840 56.287 -0.205 0.000 0.932 164 K CB -0.081 32.126 32.500 -0.488 0.000 0.715 164 K HN 0.153 nan 8.250 nan 0.000 0.437 165 Y N 0.234 120.588 120.300 0.090 0.000 2.457 165 Y HA 0.268 4.816 4.550 -0.002 0.000 0.263 165 Y C 0.988 176.851 175.900 -0.062 0.000 1.164 165 Y CA -0.049 58.092 58.100 0.069 0.000 1.274 165 Y CB 0.259 38.752 38.460 0.055 0.000 1.097 165 Y HN 0.088 nan 8.280 nan 0.000 0.523 166 G N 1.635 110.412 108.800 -0.037 0.000 2.624 166 G HA2 0.046 4.004 3.960 -0.002 0.000 0.292 166 G HA3 0.046 4.004 3.960 -0.002 0.000 0.292 166 G C 1.057 175.585 174.900 -0.619 0.000 0.777 166 G CA -0.386 44.595 45.100 -0.199 0.000 1.883 166 G HN 0.558 nan 8.290 nan 0.000 0.505 167 R N 1.027 121.333 120.500 -0.322 0.000 2.096 167 R HA -0.152 4.187 4.340 -0.002 0.000 0.235 167 R C 2.362 178.619 176.300 -0.071 0.000 1.127 167 R CA 1.891 57.866 56.100 -0.209 0.000 0.968 167 R CB -1.132 29.169 30.300 0.002 0.000 0.861 167 R HN 0.436 nan 8.270 nan 0.000 0.440 168 T N 0.360 114.943 114.554 0.047 0.000 2.652 168 T HA -0.158 4.191 4.350 -0.002 0.000 0.267 168 T C 2.134 176.857 174.700 0.038 0.000 1.039 168 T CA 1.720 63.916 62.100 0.159 0.000 1.153 168 T CB -0.865 68.185 68.868 0.303 0.000 0.863 168 T HN 0.255 nan 8.240 nan 0.000 0.428 169 V N -0.269 119.624 119.914 -0.035 0.000 2.667 169 V HA -0.056 4.063 4.120 -0.002 0.000 0.252 169 V C 2.348 178.383 176.094 -0.098 0.000 1.065 169 V CA 1.414 63.647 62.300 -0.112 0.000 1.083 169 V CB -1.550 30.222 31.823 -0.086 0.000 0.692 169 V HN 0.608 nan 8.190 nan 0.000 0.468 170 H N 1.255 120.282 119.070 -0.072 0.000 2.267 170 H HA -0.115 4.439 4.556 -0.002 0.000 0.297 170 H C 2.707 178.015 175.328 -0.033 0.000 1.080 170 H CA 1.652 57.657 56.048 -0.072 0.000 1.278 170 H CB -0.113 29.662 29.762 0.022 0.000 1.365 170 H HN 0.453 nan 8.280 nan 0.000 0.489 171 S N 0.749 116.524 115.700 0.125 0.000 2.356 171 S HA -0.143 4.326 4.470 -0.002 0.000 0.223 171 S C 2.131 176.748 174.600 0.028 0.000 1.032 171 S CA 1.047 59.299 58.200 0.086 0.000 1.005 171 S CB -0.323 62.935 63.200 0.097 0.000 0.867 171 S HN 0.155 nan 8.310 nan 0.000 0.449 172 L N 1.816 123.018 121.223 -0.035 0.000 2.093 172 L HA -0.059 4.280 4.340 -0.002 0.000 0.208 172 L C 2.213 179.034 176.870 -0.081 0.000 1.085 172 L CA 1.810 56.600 54.840 -0.084 0.000 0.755 172 L CB -1.351 40.549 42.059 -0.266 0.000 0.904 172 L HN 0.234 nan 8.230 nan 0.000 0.435 173 T N -0.966 113.490 114.554 -0.164 0.000 2.867 173 T HA -0.181 4.168 4.350 -0.002 0.000 0.268 173 T C 1.796 176.433 174.700 -0.104 0.000 1.057 173 T CA 1.475 63.402 62.100 -0.289 0.000 1.136 173 T CB -0.121 68.500 68.868 -0.411 0.000 0.874 173 T HN 0.482 nan 8.240 nan 0.000 0.466 174 Q N 0.543 120.327 119.800 -0.026 0.000 2.083 174 Q HA 0.082 4.421 4.340 -0.002 0.000 0.198 174 Q C 2.775 178.825 176.000 0.084 0.000 0.969 174 Q CA 1.219 57.043 55.803 0.035 0.000 0.838 174 Q CB -0.267 28.501 28.738 0.049 0.000 0.900 174 Q HN 0.550 nan 8.270 nan 0.000 0.436 175 A N 0.894 123.776 122.820 0.104 0.000 1.902 175 A HA -0.125 4.193 4.320 -0.002 0.000 0.217 175 A C 1.959 179.716 177.584 0.289 0.000 1.181 175 A CA 1.050 53.190 52.037 0.171 0.000 0.623 175 A CB -0.538 18.570 19.000 0.180 0.000 0.818 175 A HN 0.289 nan 8.150 nan 0.000 0.443 176 L N -0.768 120.634 121.223 0.298 0.000 2.552 176 L HA 0.031 4.370 4.340 -0.002 0.000 0.227 176 L C 2.002 179.121 176.870 0.414 0.000 1.146 176 L CA 0.431 55.523 54.840 0.420 0.000 0.858 176 L CB -0.101 42.227 42.059 0.448 0.000 0.969 176 L HN 0.389 nan 8.230 nan 0.000 0.451 177 A N -0.525 122.483 122.820 0.314 0.000 2.648 177 A HA 0.118 4.436 4.320 -0.002 0.000 0.269 177 A C 1.482 179.145 177.584 0.132 0.000 1.392 177 A CA 0.099 52.285 52.037 0.248 0.000 1.019 177 A CB -0.299 18.826 19.000 0.209 0.000 1.009 177 A HN 0.283 nan 8.150 nan 0.000 0.565 178 K N -1.312 119.153 120.400 0.109 0.000 2.474 178 K HA 0.281 4.599 4.320 -0.002 0.000 0.204 178 K C -0.625 175.848 176.600 -0.212 0.000 1.220 178 K CA 0.148 56.367 56.287 -0.113 0.000 0.966 178 K CB 0.502 32.837 32.500 -0.275 0.000 1.049 178 K HN 0.479 nan 8.250 nan 0.000 0.554 179 F N 1.685 121.655 119.950 0.033 0.000 2.410 179 F HA 0.242 4.767 4.527 -0.002 0.000 0.324 179 F C 0.510 176.305 175.800 -0.008 0.000 1.093 179 F CA -0.924 57.081 58.000 0.009 0.000 1.028 179 F CB 0.697 39.700 39.000 0.004 0.000 1.309 179 F HN -0.181 nan 8.300 nan 0.000 0.499 180 D N -0.415 120.085 120.400 0.166 0.000 2.228 180 D HA 0.362 5.001 4.640 -0.002 0.000 0.247 180 D C 0.547 176.846 176.300 -0.001 0.000 0.995 180 D CA -0.029 54.006 54.000 0.059 0.000 0.903 180 D CB 1.600 42.421 40.800 0.035 0.000 1.205 180 D HN 0.797 nan 8.370 nan 0.000 0.459 181 G N 1.599 110.377 108.800 -0.037 0.000 2.305 181 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.287 181 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.287 181 G C -0.003 174.785 174.900 -0.187 0.000 1.036 181 G CA -0.179 44.863 45.100 -0.097 0.000 0.887 181 G HN 0.432 nan 8.290 nan 0.000 0.505 182 N N -0.386 118.183 118.700 -0.218 0.000 2.518 182 N HA 0.611 5.350 4.740 -0.002 0.000 0.283 182 N C 0.290 175.420 175.510 -0.634 0.000 1.119 182 N CA -0.363 52.445 53.050 -0.404 0.000 0.983 182 N CB 1.309 39.597 38.487 -0.332 0.000 1.139 182 N HN 0.425 nan 8.380 nan 0.000 0.465 183 R N 1.488 121.543 120.500 -0.741 0.000 2.534 183 R HA 0.486 4.825 4.340 -0.002 0.000 0.301 183 R C -1.564 174.211 176.300 -0.874 0.000 0.961 183 R CA -0.368 55.332 56.100 -0.667 0.000 0.871 183 R CB 0.368 30.453 30.300 -0.358 0.000 1.170 183 R HN 0.439 nan 8.270 nan 0.000 0.446 184 F N 4.182 123.830 119.950 -0.502 0.000 2.508 184 F HA 0.494 5.020 4.527 -0.001 0.000 0.325 184 F C -0.731 174.472 175.800 -0.996 0.000 1.090 184 F CA -0.781 56.796 58.000 -0.705 0.000 0.945 184 F CB 1.683 40.164 39.000 -0.864 0.000 1.156 184 F HN 0.398 nan 8.300 nan 0.000 0.463 185 Y N 2.324 122.492 120.300 -0.219 0.000 2.373 185 Y HA 0.476 5.025 4.550 -0.002 0.000 0.336 185 Y C -0.993 174.880 175.900 -0.044 0.000 0.979 185 Y CA -1.448 56.614 58.100 -0.064 0.000 1.080 185 Y CB 1.384 39.755 38.460 -0.147 0.000 1.190 185 Y HN 0.413 nan 8.280 nan 0.000 0.446 186 F N 4.492 124.644 119.950 0.337 0.000 2.427 186 F HA 0.568 5.094 4.527 -0.001 0.000 0.348 186 F C -0.219 175.648 175.800 0.112 0.000 1.125 186 F CA -0.836 57.259 58.000 0.159 0.000 0.989 186 F CB 1.149 40.200 39.000 0.084 0.000 1.165 186 F HN 0.293 nan 8.300 nan 0.000 0.442 187 I N 4.181 124.854 120.570 0.171 0.000 2.502 187 I HA 0.524 4.693 4.170 -0.002 0.000 0.276 187 I C -0.233 175.725 176.117 -0.266 0.000 1.057 187 I CA -0.192 61.010 61.300 -0.162 0.000 1.163 187 I CB 0.805 38.573 38.000 -0.387 0.000 1.288 187 I HN 0.586 nan 8.210 nan 0.000 0.479 188 A N 6.803 129.624 122.820 0.003 0.000 2.437 188 A HA 0.960 5.279 4.320 -0.002 0.000 0.292 188 A C -2.779 175.068 177.584 0.437 0.000 1.173 188 A CA -1.695 50.488 52.037 0.244 0.000 0.785 188 A CB 1.137 20.215 19.000 0.130 0.000 1.351 188 A HN 0.293 nan 8.150 nan 0.000 0.431 189 P HA 0.223 nan 4.420 nan 0.000 0.273 189 P C -0.392 176.991 177.300 0.138 0.000 1.250 189 P CA -0.024 63.212 63.100 0.227 0.000 0.793 189 P CB 0.478 32.255 31.700 0.129 0.000 1.011 190 D N 0.211 120.671 120.400 0.100 0.000 2.117 190 D HA -0.121 4.517 4.640 -0.002 0.000 0.198 190 D C 1.932 178.250 176.300 0.031 0.000 0.982 190 D CA 1.633 55.670 54.000 0.062 0.000 0.828 190 D CB -0.718 40.114 40.800 0.053 0.000 0.967 190 D HN 0.303 nan 8.370 nan 0.000 0.464 191 A N -0.080 122.763 122.820 0.038 0.000 2.019 191 A HA -0.051 4.268 4.320 -0.002 0.000 0.219 191 A C 1.494 179.071 177.584 -0.012 0.000 1.164 191 A CA 0.959 53.009 52.037 0.021 0.000 0.644 191 A CB -0.260 18.769 19.000 0.047 0.000 0.805 191 A HN 0.275 nan 8.150 nan 0.000 0.449 192 L N -0.788 120.439 121.223 0.007 0.000 3.255 192 L HA 0.411 4.750 4.340 -0.002 0.000 0.293 192 L C 0.495 177.349 176.870 -0.027 0.000 1.302 192 L CA -0.457 54.372 54.840 -0.019 0.000 0.977 192 L CB 0.350 42.454 42.059 0.076 0.000 1.390 192 L HN 0.314 nan 8.230 nan 0.000 0.588 193 A N 0.367 123.155 122.820 -0.054 0.000 2.272 193 A HA 0.534 4.853 4.320 -0.002 0.000 0.275 193 A C 0.111 177.591 177.584 -0.174 0.000 1.096 193 A CA -0.504 51.491 52.037 -0.069 0.000 0.822 193 A CB 0.499 19.477 19.000 -0.037 0.000 1.088 193 A HN 0.280 nan 8.150 nan 0.000 0.495 194 M N 1.110 120.551 119.600 -0.265 0.000 2.261 194 M HA 0.174 4.653 4.480 -0.002 0.000 0.350 194 M C -2.221 173.819 176.300 -0.433 0.000 1.343 194 M CA -1.366 53.671 55.300 -0.439 0.000 1.003 194 M CB -0.545 31.606 32.600 -0.749 0.000 1.848 194 M HN 0.302 nan 8.290 nan 0.000 0.456 195 P HA -0.029 nan 4.420 nan 0.000 0.264 195 P C 0.035 176.995 177.300 -0.567 0.000 1.183 195 P CA 0.125 62.843 63.100 -0.635 0.000 0.763 195 P CB 0.533 31.564 31.700 -1.116 0.000 0.807 196 E N 3.038 123.036 120.200 -0.337 0.000 2.097 196 E HA -0.250 4.099 4.350 -0.002 0.000 0.196 196 E C 1.571 178.069 176.600 -0.171 0.000 1.000 196 E CA 1.857 58.137 56.400 -0.200 0.000 0.804 196 E CB -0.909 28.748 29.700 -0.070 0.000 0.740 196 E HN 0.616 nan 8.360 nan 0.000 0.454 197 Y N -0.568 119.641 120.300 -0.151 0.000 2.256 197 Y HA -0.113 4.436 4.550 -0.002 0.000 0.288 197 Y C 1.877 177.687 175.900 -0.150 0.000 1.155 197 Y CA 0.917 58.938 58.100 -0.130 0.000 1.203 197 Y CB -0.598 37.783 38.460 -0.131 0.000 0.980 197 Y HN 0.007 nan 8.280 nan 0.000 0.530 198 I N 0.738 121.078 120.570 -0.385 0.000 2.233 198 I HA -0.218 3.950 4.170 -0.002 0.000 0.243 198 I C 2.395 178.344 176.117 -0.279 0.000 1.093 198 I CA 1.262 62.356 61.300 -0.343 0.000 1.380 198 I CB -1.034 36.612 38.000 -0.590 0.000 1.067 198 I HN 0.363 nan 8.210 nan 0.000 0.413 199 L N 0.456 121.453 121.223 -0.376 0.000 2.083 199 L HA -0.214 4.125 4.340 -0.002 0.000 0.209 199 L C 2.186 178.992 176.870 -0.106 0.000 1.083 199 L CA 1.195 55.768 54.840 -0.445 0.000 0.752 199 L CB -0.824 40.906 42.059 -0.548 0.000 0.899 199 L HN 0.171 nan 8.230 nan 0.000 0.433 200 D N 0.033 120.418 120.400 -0.025 0.000 2.103 200 D HA -0.262 4.377 4.640 -0.002 0.000 0.190 200 D C 2.123 178.461 176.300 0.063 0.000 0.997 200 D CA 1.326 55.359 54.000 0.055 0.000 0.833 200 D CB -0.296 40.534 40.800 0.051 0.000 0.961 200 D HN 0.128 nan 8.370 nan 0.000 0.447 201 M N 0.198 119.821 119.600 0.038 0.000 2.195 201 M HA -0.140 4.339 4.480 -0.002 0.000 0.260 201 M C 1.830 178.170 176.300 0.067 0.000 1.066 201 M CA 1.284 56.612 55.300 0.046 0.000 1.089 201 M CB -0.557 32.065 32.600 0.037 0.000 1.377 201 M HN 0.083 nan 8.290 nan 0.000 0.411 202 L N -0.416 120.842 121.223 0.059 0.000 2.072 202 L HA -0.195 4.144 4.340 -0.002 0.000 0.205 202 L C 2.097 179.123 176.870 0.259 0.000 1.079 202 L CA 0.972 55.901 54.840 0.148 0.000 0.752 202 L CB -0.658 41.423 42.059 0.037 0.000 0.906 202 L HN 0.210 nan 8.230 nan 0.000 0.436 203 D N 0.105 120.673 120.400 0.281 0.000 2.084 203 D HA -0.190 4.448 4.640 -0.002 0.000 0.196 203 D C 2.019 178.405 176.300 0.144 0.000 0.985 203 D CA 1.172 55.324 54.000 0.254 0.000 0.826 203 D CB -0.112 40.830 40.800 0.236 0.000 0.978 203 D HN 0.310 nan 8.370 nan 0.000 0.456 204 E N 0.593 120.859 120.200 0.110 0.000 2.114 204 E HA -0.180 4.169 4.350 -0.002 0.000 0.199 204 E C 1.472 178.114 176.600 0.071 0.000 1.008 204 E CA 1.100 57.545 56.400 0.075 0.000 0.810 204 E CB 0.012 29.748 29.700 0.060 0.000 0.739 204 E HN 0.188 nan 8.360 nan 0.000 0.456 205 K N -0.543 119.908 120.400 0.085 0.000 2.476 205 K HA 0.087 4.405 4.320 -0.002 0.000 0.196 205 K C 0.595 177.241 176.600 0.077 0.000 1.025 205 K CA 0.386 56.717 56.287 0.073 0.000 1.138 205 K CB 0.603 33.148 32.500 0.076 0.000 0.860 205 K HN 0.254 nan 8.250 nan 0.000 0.515 206 G N 2.169 111.023 108.800 0.089 0.000 2.258 206 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.274 206 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.274 206 G C 0.186 175.137 174.900 0.085 0.000 1.021 206 G CA -0.074 45.070 45.100 0.074 0.000 0.798 206 G HN 0.210 nan 8.290 nan 0.000 0.507 207 I N 0.579 121.240 120.570 0.150 0.000 2.588 207 I HA 0.439 4.607 4.170 -0.002 0.000 0.283 207 I C 1.115 177.345 176.117 0.189 0.000 1.119 207 I CA -0.428 60.969 61.300 0.162 0.000 1.419 207 I CB 0.663 38.817 38.000 0.257 0.000 1.394 207 I HN 0.358 nan 8.210 nan 0.000 0.562 208 A N 8.937 131.789 122.820 0.053 0.000 2.376 208 A HA 0.364 4.682 4.320 -0.002 0.000 0.298 208 A C -0.128 177.479 177.584 0.038 0.000 1.271 208 A CA -0.570 51.452 52.037 -0.025 0.000 0.926 208 A CB -0.186 18.758 19.000 -0.094 0.000 1.141 208 A HN 0.777 nan 8.150 nan 0.000 0.539 209 W N 1.737 122.980 121.300 -0.094 0.000 2.736 209 W HA 0.774 5.433 4.660 -0.002 0.000 0.355 209 W C -0.632 175.803 176.519 -0.139 0.000 1.102 209 W CA -0.583 56.666 57.345 -0.160 0.000 1.164 209 W CB 1.203 30.657 29.460 -0.010 0.000 1.422 209 W HN 0.934 nan 8.180 nan 0.000 0.572 210 S N 1.162 117.000 115.700 0.230 0.000 2.563 210 S HA 0.523 4.991 4.470 -0.002 0.000 0.279 210 S C -1.097 173.651 174.600 0.246 0.000 1.155 210 S CA -0.969 57.319 58.200 0.147 0.000 0.928 210 S CB 1.061 64.307 63.200 0.078 0.000 1.107 210 S HN 0.520 nan 8.310 nan 0.000 0.462 211 L N 3.675 124.984 121.223 0.145 0.000 2.439 211 L HA 0.622 4.961 4.340 -0.002 0.000 0.261 211 L C 0.316 177.067 176.870 -0.199 0.000 1.153 211 L CA -0.472 54.452 54.840 0.140 0.000 0.808 211 L CB 0.369 42.528 42.059 0.167 0.000 1.126 211 L HN 0.728 nan 8.230 nan 0.000 0.460 212 H N -0.044 119.094 119.070 0.112 0.000 3.046 212 H HA 0.191 4.746 4.556 -0.002 0.000 0.361 212 H C -0.665 174.676 175.328 0.021 0.000 1.235 212 H CA -0.568 55.519 56.048 0.065 0.000 1.146 212 H CB 2.182 31.973 29.762 0.048 0.000 1.859 212 H HN 0.500 nan 8.280 nan 0.000 0.548 213 S N 0.609 116.388 115.700 0.133 0.000 2.593 213 S HA 0.129 4.597 4.470 -0.002 0.000 0.236 213 S C 0.446 175.137 174.600 0.151 0.000 0.991 213 S CA -0.166 58.120 58.200 0.144 0.000 0.963 213 S CB 0.399 63.688 63.200 0.148 0.000 0.865 213 S HN 0.543 nan 8.310 nan 0.000 0.488 214 S N 0.489 116.245 115.700 0.093 0.000 2.535 214 S HA 0.472 4.941 4.470 -0.002 0.000 0.272 214 S C 0.389 174.990 174.600 0.003 0.000 1.149 214 S CA -0.718 57.532 58.200 0.085 0.000 0.888 214 S CB 0.488 63.744 63.200 0.094 0.000 1.110 214 S HN -0.009 nan 8.310 nan 0.000 0.463 215 I N 2.897 123.472 120.570 0.007 0.000 2.252 215 I HA -0.062 4.106 4.170 -0.002 0.000 0.245 215 I C 2.139 178.217 176.117 -0.065 0.000 1.102 215 I CA 1.390 62.663 61.300 -0.045 0.000 1.385 215 I CB -1.463 36.540 38.000 0.004 0.000 1.064 215 I HN 0.743 nan 8.210 nan 0.000 0.414 216 E N 1.368 121.562 120.200 -0.009 0.000 2.130 216 E HA -0.231 4.118 4.350 -0.002 0.000 0.196 216 E C 1.998 178.569 176.600 -0.048 0.000 0.998 216 E CA 1.283 57.678 56.400 -0.008 0.000 0.806 216 E CB -0.292 29.441 29.700 0.054 0.000 0.738 216 E HN 0.551 nan 8.360 nan 0.000 0.459 217 E N 0.045 120.224 120.200 -0.036 0.000 2.150 217 E HA -0.136 4.213 4.350 -0.002 0.000 0.193 217 E C 2.069 178.554 176.600 -0.192 0.000 0.985 217 E CA 1.486 57.860 56.400 -0.044 0.000 0.814 217 E CB 0.021 29.764 29.700 0.071 0.000 0.752 217 E HN 0.371 nan 8.360 nan 0.000 0.466 218 V N -2.364 117.366 119.914 -0.306 0.000 3.471 218 V HA 0.039 4.157 4.120 -0.002 0.000 0.258 218 V C 2.038 177.888 176.094 -0.408 0.000 1.192 218 V CA 0.241 62.225 62.300 -0.527 0.000 1.116 218 V CB 0.056 31.456 31.823 -0.705 0.000 0.792 218 V HN 0.049 nan 8.190 nan 0.000 0.459 219 M N 2.403 121.840 119.600 -0.272 0.000 2.147 219 M HA -0.238 4.241 4.480 -0.002 0.000 0.253 219 M C 2.144 178.300 176.300 -0.240 0.000 1.075 219 M CA 2.829 57.988 55.300 -0.236 0.000 1.085 219 M CB -0.888 31.587 32.600 -0.209 0.000 1.305 219 M HN 0.523 nan 8.290 nan 0.000 0.409 220 A N -1.627 121.054 122.820 -0.232 0.000 1.872 220 A HA -0.157 4.162 4.320 -0.002 0.000 0.214 220 A C 2.025 179.477 177.584 -0.219 0.000 1.187 220 A CA 1.845 53.763 52.037 -0.198 0.000 0.614 220 A CB -0.829 18.071 19.000 -0.166 0.000 0.826 220 A HN 0.604 nan 8.150 nan 0.000 0.442 221 E N 0.371 120.389 120.200 -0.303 0.000 2.051 221 E HA -0.071 4.278 4.350 -0.002 0.000 0.192 221 E C 0.974 177.344 176.600 -0.384 0.000 0.991 221 E CA 1.074 57.223 56.400 -0.418 0.000 0.799 221 E CB -0.576 28.799 29.700 -0.541 0.000 0.748 221 E HN 0.521 nan 8.360 nan 0.000 0.449 222 V N -0.509 119.210 119.914 -0.325 0.000 3.096 222 V HA 0.072 4.191 4.120 -0.002 0.000 0.306 222 V C 0.490 176.555 176.094 -0.048 0.000 1.088 222 V CA 0.285 62.495 62.300 -0.150 0.000 1.129 222 V CB 1.269 32.984 31.823 -0.181 0.000 1.014 222 V HN 0.148 nan 8.190 nan 0.000 0.486 223 D N 0.665 121.083 120.400 0.031 0.000 2.716 223 D HA 0.272 4.911 4.640 -0.002 0.000 0.273 223 D C 0.193 176.502 176.300 0.014 0.000 1.024 223 D CA 0.642 54.653 54.000 0.019 0.000 0.944 223 D CB 0.735 41.554 40.800 0.032 0.000 1.186 223 D HN 0.404 nan 8.370 nan 0.000 0.485 224 I N 2.260 122.861 120.570 0.053 0.000 2.389 224 I HA 0.242 4.411 4.170 -0.002 0.000 0.288 224 I C -0.498 175.690 176.117 0.117 0.000 0.999 224 I CA -0.796 60.559 61.300 0.092 0.000 1.129 224 I CB 1.895 39.969 38.000 0.123 0.000 1.288 224 I HN -0.106 nan 8.210 nan 0.000 0.444 225 L N 8.551 129.838 121.223 0.107 0.000 2.264 225 L HA 0.340 4.679 4.340 -0.002 0.000 0.287 225 L C -1.161 175.819 176.870 0.183 0.000 1.039 225 L CA -0.316 54.585 54.840 0.101 0.000 0.829 225 L CB 0.471 42.547 42.059 0.028 0.000 1.211 225 L HN 0.413 nan 8.230 nan 0.000 0.427 226 Y N 6.023 126.368 120.300 0.076 0.000 2.385 226 Y HA 0.514 5.063 4.550 -0.002 0.000 0.341 226 Y C -0.375 175.527 175.900 0.004 0.000 0.965 226 Y CA -0.791 57.349 58.100 0.067 0.000 1.180 226 Y CB 0.820 39.339 38.460 0.099 0.000 1.139 226 Y HN 0.457 nan 8.280 nan 0.000 0.502 227 M N 5.437 124.889 119.600 -0.247 0.000 2.233 227 M HA 0.298 4.777 4.480 -0.002 0.000 0.355 227 M C 0.035 175.907 176.300 -0.714 0.000 1.191 227 M CA -0.257 54.827 55.300 -0.359 0.000 1.101 227 M CB 1.359 33.763 32.600 -0.327 0.000 1.592 227 M HN 0.710 nan 8.290 nan 0.000 0.461 228 T N 0.281 114.579 114.554 -0.425 0.000 2.942 228 T HA 0.669 5.018 4.350 -0.002 0.000 0.289 228 T C -0.270 174.311 174.700 -0.199 0.000 1.044 228 T CA -1.087 60.809 62.100 -0.341 0.000 1.023 228 T CB 2.494 71.335 68.868 -0.045 0.000 1.123 228 T HN 0.732 nan 8.240 nan 0.000 0.512 229 R N 1.094 121.603 120.500 0.016 0.000 2.368 229 R HA 0.517 4.856 4.340 -0.002 0.000 0.302 229 R C -0.753 175.592 176.300 0.075 0.000 1.002 229 R CA -0.661 55.499 56.100 0.099 0.000 0.929 229 R CB 1.069 31.461 30.300 0.153 0.000 1.073 229 R HN 0.596 nan 8.270 nan 0.000 0.464 230 V N 5.160 125.116 119.914 0.069 0.000 2.509 230 V HA -0.080 4.039 4.120 -0.002 0.000 0.297 230 V C 0.573 176.707 176.094 0.067 0.000 1.014 230 V CA 0.540 62.888 62.300 0.080 0.000 1.127 230 V CB 0.997 32.857 31.823 0.062 0.000 0.925 230 V HN 0.731 nan 8.190 nan 0.000 0.480 231 Q N 5.011 124.863 119.800 0.086 0.000 2.962 231 Q HA 0.001 4.340 4.340 -0.002 0.000 0.251 231 Q C 1.452 177.432 176.000 -0.033 0.000 1.380 231 Q CA 0.145 55.963 55.803 0.025 0.000 0.926 231 Q CB -0.189 28.566 28.738 0.028 0.000 1.704 231 Q HN 0.730 nan 8.270 nan 0.000 0.563 232 K N 1.620 122.010 120.400 -0.017 0.000 2.052 232 K HA -0.275 4.044 4.320 -0.002 0.000 0.215 232 K C 0.678 177.250 176.600 -0.046 0.000 1.053 232 K CA 2.134 58.398 56.287 -0.039 0.000 0.934 232 K CB 0.428 32.898 32.500 -0.050 0.000 0.717 232 K HN 0.241 nan 8.250 nan 0.000 0.450 233 E N 0.118 120.286 120.200 -0.053 0.000 2.204 233 E HA -0.121 4.227 4.350 -0.002 0.000 0.194 233 E C 1.833 178.377 176.600 -0.093 0.000 0.989 233 E CA 1.106 57.478 56.400 -0.047 0.000 0.824 233 E CB -0.070 29.605 29.700 -0.043 0.000 0.756 233 E HN 0.329 nan 8.360 nan 0.000 0.477 234 R N 0.210 120.586 120.500 -0.207 0.000 2.297 234 R HA 0.178 4.517 4.340 -0.002 0.000 0.197 234 R C 0.183 176.124 176.300 -0.598 0.000 0.943 234 R CA -0.074 55.765 56.100 -0.436 0.000 1.038 234 R CB -0.108 29.823 30.300 -0.616 0.000 0.957 234 R HN 0.158 nan 8.270 nan 0.000 0.484 235 L N 0.997 122.070 121.223 -0.251 0.000 2.452 235 L HA 0.071 4.409 4.340 -0.002 0.000 0.267 235 L C 0.230 177.097 176.870 -0.004 0.000 1.188 235 L CA -0.206 54.628 54.840 -0.010 0.000 0.821 235 L CB 0.354 42.604 42.059 0.318 0.000 1.102 235 L HN -0.039 nan 8.230 nan 0.000 0.470 236 D N 1.769 122.150 120.400 -0.032 0.000 2.345 236 D HA 0.139 4.778 4.640 -0.002 0.000 0.247 236 D C -1.736 174.188 176.300 -0.627 0.000 1.108 236 D CA -1.296 52.586 54.000 -0.197 0.000 0.894 236 D CB 1.501 42.255 40.800 -0.078 0.000 1.203 236 D HN 0.202 nan 8.370 nan 0.000 0.430 237 P HA -0.144 nan 4.420 nan 0.000 0.221 237 P C 1.030 178.019 177.300 -0.518 0.000 1.145 237 P CA 0.987 63.389 63.100 -1.163 0.000 0.795 237 P CB 0.104 31.464 31.700 -0.567 0.000 0.775 238 S N -0.280 115.255 115.700 -0.274 0.000 2.399 238 S HA -0.186 4.283 4.470 -0.002 0.000 0.231 238 S C 1.715 176.281 174.600 -0.056 0.000 1.022 238 S CA 1.169 59.300 58.200 -0.115 0.000 0.983 238 S CB -1.119 62.041 63.200 -0.068 0.000 0.803 238 S HN 0.272 nan 8.310 nan 0.000 0.480 239 E N 0.158 120.321 120.200 -0.061 0.000 2.482 239 E HA 0.047 4.396 4.350 -0.002 0.000 0.196 239 E C 0.922 177.656 176.600 0.223 0.000 1.047 239 E CA 0.247 56.696 56.400 0.081 0.000 0.869 239 E CB -0.296 29.487 29.700 0.138 0.000 0.836 239 E HN 0.755 nan 8.360 nan 0.000 0.520 240 Y N 0.322 120.640 120.300 0.031 0.000 2.716 240 Y HA -0.162 4.387 4.550 -0.002 0.000 0.302 240 Y C 2.387 178.295 175.900 0.013 0.000 1.160 240 Y CA -0.308 57.803 58.100 0.018 0.000 1.362 240 Y CB -0.110 38.356 38.460 0.010 0.000 0.988 240 Y HN 0.162 nan 8.280 nan 0.000 0.546 241 A N 1.335 124.254 122.820 0.165 0.000 1.978 241 A HA -0.211 4.108 4.320 -0.002 0.000 0.220 241 A C 0.715 178.335 177.584 0.062 0.000 1.170 241 A CA 1.544 53.634 52.037 0.088 0.000 0.636 241 A CB -0.716 18.323 19.000 0.065 0.000 0.810 241 A HN 0.677 nan 8.150 nan 0.000 0.448 242 N N -1.388 117.359 118.700 0.078 0.000 2.690 242 N HA 0.426 5.164 4.740 -0.002 0.000 0.255 242 N C -0.467 175.077 175.510 0.058 0.000 1.195 242 N CA -0.490 52.587 53.050 0.043 0.000 0.790 242 N CB 1.822 40.327 38.487 0.029 0.000 1.216 242 N HN -0.100 nan 8.380 nan 0.000 0.528 243 V N 0.758 120.687 119.914 0.024 0.000 3.621 243 V HA 0.124 4.243 4.120 -0.002 0.000 0.263 243 V C 0.595 176.677 176.094 -0.020 0.000 1.272 243 V CA 0.725 63.021 62.300 -0.007 0.000 1.080 243 V CB 0.075 31.859 31.823 -0.066 0.000 0.816 243 V HN 0.504 nan 8.190 nan 0.000 0.451 244 K N 1.087 121.472 120.400 -0.026 0.000 2.138 244 K HA 0.687 5.006 4.320 -0.002 0.000 0.263 244 K C -0.047 176.520 176.600 -0.055 0.000 0.965 244 K CA -0.329 55.936 56.287 -0.036 0.000 0.868 244 K CB 1.939 34.416 32.500 -0.039 0.000 1.083 244 K HN 0.209 nan 8.250 nan 0.000 0.443 245 A N 2.582 125.373 122.820 -0.048 0.000 2.515 245 A HA -0.042 4.277 4.320 -0.002 0.000 0.263 245 A C 0.889 178.371 177.584 -0.170 0.000 1.096 245 A CA 0.102 52.098 52.037 -0.068 0.000 0.769 245 A CB 0.232 19.224 19.000 -0.014 0.000 1.040 245 A HN 0.832 nan 8.150 nan 0.000 0.505 246 Q N 1.911 121.490 119.800 -0.368 0.000 1.990 246 Q HA 0.021 4.360 4.340 -0.002 0.000 0.200 246 Q C -0.404 175.225 176.000 -0.618 0.000 0.980 246 Q CA 1.568 57.006 55.803 -0.609 0.000 0.832 246 Q CB -0.115 28.003 28.738 -1.033 0.000 0.897 246 Q HN 0.818 nan 8.270 nan 0.000 0.427 247 F N 0.266 120.237 119.950 0.035 0.000 2.421 247 F HA 0.373 4.899 4.527 -0.002 0.000 0.358 247 F C -0.253 175.562 175.800 0.025 0.000 1.115 247 F CA -0.823 57.197 58.000 0.034 0.000 1.160 247 F CB 0.488 39.512 39.000 0.040 0.000 1.123 247 F HN -0.246 nan 8.300 nan 0.000 0.508 248 V N 5.072 125.044 119.914 0.098 0.000 2.628 248 V HA 0.470 4.589 4.120 -0.002 0.000 0.306 248 V C -0.665 175.481 176.094 0.088 0.000 1.045 248 V CA -0.879 61.465 62.300 0.073 0.000 0.905 248 V CB 2.240 34.084 31.823 0.035 0.000 0.997 248 V HN 0.621 nan 8.190 nan 0.000 0.436 249 L N 5.455 126.726 121.223 0.079 0.000 2.322 249 L HA 0.679 5.018 4.340 -0.002 0.000 0.281 249 L C -0.087 176.829 176.870 0.077 0.000 1.014 249 L CA 0.040 54.928 54.840 0.080 0.000 0.815 249 L CB 1.318 43.423 42.059 0.077 0.000 1.247 249 L HN 0.599 nan 8.230 nan 0.000 0.421 250 R N 2.524 123.072 120.500 0.079 0.000 2.902 250 R HA 0.623 4.962 4.340 -0.002 0.000 0.258 250 R C 0.750 177.107 176.300 0.094 0.000 1.071 250 R CA -0.176 55.973 56.100 0.081 0.000 1.024 250 R CB 1.667 32.007 30.300 0.067 0.000 1.184 250 R HN 0.814 nan 8.270 nan 0.000 0.492 251 A N 0.557 123.436 122.820 0.098 0.000 2.024 251 A HA -0.184 4.135 4.320 -0.002 0.000 0.220 251 A C 1.872 179.524 177.584 0.113 0.000 1.164 251 A CA 2.073 54.176 52.037 0.110 0.000 0.643 251 A CB -0.638 18.424 19.000 0.103 0.000 0.806 251 A HN 0.806 nan 8.150 nan 0.000 0.451 252 S N 1.242 117.000 115.700 0.096 0.000 2.380 252 S HA -0.241 4.228 4.470 -0.002 0.000 0.229 252 S C 1.275 175.983 174.600 0.181 0.000 1.043 252 S CA 1.564 59.821 58.200 0.094 0.000 1.038 252 S CB -0.643 62.586 63.200 0.049 0.000 0.872 252 S HN 0.659 nan 8.310 nan 0.000 0.456 253 D N 2.045 122.550 120.400 0.175 0.000 2.224 253 D HA 0.050 4.688 4.640 -0.002 0.000 0.205 253 D C 1.743 178.126 176.300 0.139 0.000 0.965 253 D CA 0.543 54.679 54.000 0.227 0.000 0.852 253 D CB -0.513 40.358 40.800 0.117 0.000 0.947 253 D HN 0.389 nan 8.370 nan 0.000 0.494 254 L N 1.069 122.352 121.223 0.101 0.000 2.549 254 L HA -0.126 4.213 4.340 -0.002 0.000 0.230 254 L C 2.225 179.138 176.870 0.071 0.000 1.162 254 L CA 0.551 55.415 54.840 0.040 0.000 0.834 254 L CB -0.879 41.260 42.059 0.133 0.000 0.947 254 L HN 0.250 nan 8.230 nan 0.000 0.452 255 H N 0.485 119.583 119.070 0.045 0.000 2.321 255 H HA -0.199 4.356 4.556 -0.002 0.000 0.295 255 H C 1.293 176.639 175.328 0.031 0.000 1.102 255 H CA 1.737 57.809 56.048 0.041 0.000 1.266 255 H CB -0.451 29.327 29.762 0.026 0.000 1.363 255 H HN 0.449 nan 8.280 nan 0.000 0.492 256 N N 1.169 119.460 118.700 -0.680 0.000 2.839 256 N HA 0.336 5.074 4.740 -0.002 0.000 0.314 256 N C -0.948 174.401 175.510 -0.269 0.000 1.449 256 N CA 0.206 52.970 53.050 -0.476 0.000 1.050 256 N CB 0.618 38.716 38.487 -0.648 0.000 1.364 256 N HN 0.578 nan 8.380 nan 0.000 0.512 257 A N 0.512 123.245 122.820 -0.145 0.000 2.330 257 A HA 0.411 4.730 4.320 -0.002 0.000 0.327 257 A C 0.138 177.722 177.584 -0.001 0.000 1.155 257 A CA -0.821 51.140 52.037 -0.127 0.000 0.803 257 A CB 1.276 20.112 19.000 -0.273 0.000 1.208 257 A HN 0.317 nan 8.150 nan 0.000 0.477 258 K N 1.621 121.999 120.400 -0.036 0.000 2.504 258 K HA 0.097 4.416 4.320 -0.002 0.000 0.278 258 K C 1.422 178.082 176.600 0.099 0.000 1.025 258 K CA 0.488 56.778 56.287 0.005 0.000 1.093 258 K CB 0.405 32.884 32.500 -0.034 0.000 0.873 258 K HN 0.826 nan 8.250 nan 0.000 0.483 259 A N 4.571 127.429 122.820 0.064 0.000 1.958 259 A HA -0.274 4.045 4.320 -0.002 0.000 0.221 259 A C 1.700 179.304 177.584 0.033 0.000 1.178 259 A CA 2.105 54.170 52.037 0.047 0.000 0.642 259 A CB -0.617 18.379 19.000 -0.007 0.000 0.816 259 A HN 1.009 nan 8.150 nan 0.000 0.453 260 N N -0.873 117.836 118.700 0.015 0.000 2.244 260 N HA -0.100 4.639 4.740 -0.002 0.000 0.183 260 N C 1.076 176.583 175.510 -0.004 0.000 1.016 260 N CA 0.729 53.765 53.050 -0.023 0.000 0.866 260 N CB -0.514 37.950 38.487 -0.038 0.000 0.980 260 N HN 0.437 nan 8.380 nan 0.000 0.430 261 M N 1.634 121.270 119.600 0.061 0.000 2.240 261 M HA -0.032 4.447 4.480 -0.002 0.000 0.346 261 M C -0.597 175.763 176.300 0.101 0.000 1.236 261 M CA 0.929 56.250 55.300 0.036 0.000 0.986 261 M CB 0.241 32.797 32.600 -0.072 0.000 1.786 261 M HN 0.036 nan 8.290 nan 0.000 0.457 262 K N 4.138 124.551 120.400 0.021 0.000 2.427 262 K HA 0.488 4.807 4.320 -0.002 0.000 0.252 262 K C -1.468 175.192 176.600 0.101 0.000 0.931 262 K CA -0.693 55.626 56.287 0.054 0.000 0.793 262 K CB 2.087 34.542 32.500 -0.076 0.000 1.211 262 K HN 0.523 nan 8.250 nan 0.000 0.426 263 V N 4.361 124.379 119.914 0.173 0.000 2.368 263 V HA 0.327 4.446 4.120 -0.002 0.000 0.266 263 V C 0.254 176.523 176.094 0.291 0.000 1.045 263 V CA -0.622 61.804 62.300 0.209 0.000 0.899 263 V CB 0.533 32.518 31.823 0.270 0.000 1.006 263 V HN 0.457 nan 8.190 nan 0.000 0.470 264 L N 4.910 126.271 121.223 0.229 0.000 2.331 264 L HA 0.687 5.026 4.340 -0.002 0.000 0.275 264 L C -0.606 176.239 176.870 -0.041 0.000 1.022 264 L CA -0.566 54.399 54.840 0.209 0.000 0.812 264 L CB 1.893 44.140 42.059 0.313 0.000 1.257 264 L HN 0.640 nan 8.230 nan 0.000 0.435 265 H N 4.114 123.070 119.070 -0.190 0.000 3.026 265 H HA 0.277 4.831 4.556 -0.002 0.000 0.352 265 H C -2.435 172.732 175.328 -0.268 0.000 1.090 265 H CA -1.676 54.133 56.048 -0.399 0.000 1.268 265 H CB 2.820 32.349 29.762 -0.389 0.000 1.816 265 H HN 0.196 nan 8.280 nan 0.000 0.518 266 P HA -0.059 nan 4.420 nan 0.000 0.220 266 P C -0.003 177.361 177.300 0.106 0.000 1.148 266 P CA 0.602 63.787 63.100 0.143 0.000 0.803 266 P CB 0.851 32.666 31.700 0.193 0.000 0.782 267 L N -3.209 118.006 121.223 -0.014 0.000 0.590 267 L HA -0.142 4.197 4.340 -0.002 0.000 0.356 267 L C -2.203 174.643 176.870 -0.041 0.000 1.004 267 L CA -0.869 53.810 54.840 -0.269 0.000 1.223 267 L CB -1.996 39.941 42.059 -0.204 0.000 0.012 267 L HN 0.021 nan 8.230 nan 0.000 0.094 268 P HA 0.163 nan 4.420 nan 0.000 0.270 268 P C -0.978 176.173 177.300 -0.248 0.000 1.223 268 P CA -0.221 62.805 63.100 -0.122 0.000 0.785 268 P CB 0.510 32.188 31.700 -0.036 0.000 0.923 269 R N 1.836 122.146 120.500 -0.316 0.000 2.445 269 R HA 0.431 4.770 4.340 -0.002 0.000 0.308 269 R C -0.700 175.553 176.300 -0.078 0.000 0.961 269 R CA -0.540 55.404 56.100 -0.260 0.000 0.862 269 R CB 1.028 31.058 30.300 -0.452 0.000 1.144 269 R HN 0.259 nan 8.270 nan 0.000 0.447 270 V N 2.710 122.621 119.914 -0.004 0.000 3.608 270 V HA -0.007 4.112 4.120 -0.002 0.000 0.203 270 V C 1.473 177.568 176.094 0.002 0.000 1.154 270 V CA 0.981 63.278 62.300 -0.004 0.000 1.386 270 V CB -0.059 31.766 31.823 0.003 0.000 1.486 270 V HN 0.900 nan 8.190 nan 0.000 0.491 271 D N 0.564 120.970 120.400 0.010 0.000 2.301 271 D HA -0.136 4.503 4.640 -0.002 0.000 0.206 271 D C 1.743 178.055 176.300 0.019 0.000 0.979 271 D CA 0.976 54.982 54.000 0.010 0.000 0.874 271 D CB -0.520 40.282 40.800 0.002 0.000 0.968 271 D HN 0.627 nan 8.370 nan 0.000 0.510 272 E N 1.598 121.817 120.200 0.032 0.000 2.219 272 E HA -0.165 4.184 4.350 -0.002 0.000 0.198 272 E C 0.797 177.419 176.600 0.037 0.000 0.998 272 E CA 0.667 57.093 56.400 0.042 0.000 0.818 272 E CB -0.176 29.556 29.700 0.054 0.000 0.741 272 E HN 0.404 nan 8.360 nan 0.000 0.477 273 I N 1.559 122.137 120.570 0.013 0.000 2.448 273 I HA 0.348 4.517 4.170 -0.002 0.000 0.281 273 I C -0.119 176.010 176.117 0.019 0.000 1.027 273 I CA -0.964 60.335 61.300 -0.001 0.000 1.111 273 I CB 1.677 39.605 38.000 -0.121 0.000 1.236 273 I HN -0.018 nan 8.210 nan 0.000 0.452 274 A N 3.804 126.658 122.820 0.057 0.000 2.483 274 A HA 0.230 4.549 4.320 -0.002 0.000 0.238 274 A C 1.466 179.109 177.584 0.097 0.000 1.070 274 A CA 0.124 52.202 52.037 0.067 0.000 0.770 274 A CB 0.153 19.195 19.000 0.069 0.000 1.008 274 A HN 0.868 nan 8.150 nan 0.000 0.497 275 T N -0.727 113.882 114.554 0.093 0.000 3.051 275 T HA -0.132 4.217 4.350 -0.002 0.000 0.269 275 T C 0.881 175.654 174.700 0.121 0.000 1.127 275 T CA 1.355 63.527 62.100 0.120 0.000 1.107 275 T CB -0.453 68.471 68.868 0.094 0.000 0.898 275 T HN 0.787 nan 8.240 nan 0.000 0.517 276 D N 1.750 122.212 120.400 0.102 0.000 2.183 276 D HA -0.064 4.575 4.640 -0.002 0.000 0.203 276 D C 1.955 178.324 176.300 0.115 0.000 0.969 276 D CA 0.417 54.473 54.000 0.094 0.000 0.842 276 D CB -0.944 39.902 40.800 0.077 0.000 0.957 276 D HN 0.409 nan 8.370 nan 0.000 0.484 277 V N 1.442 121.442 119.914 0.143 0.000 2.469 277 V HA -0.239 3.880 4.120 -0.002 0.000 0.251 277 V C 1.570 177.771 176.094 0.177 0.000 1.064 277 V CA 1.986 64.392 62.300 0.176 0.000 1.066 277 V CB -0.720 31.238 31.823 0.225 0.000 0.667 277 V HN 0.065 nan 8.190 nan 0.000 0.461 278 D N 0.287 120.803 120.400 0.193 0.000 2.265 278 D HA -0.161 4.478 4.640 -0.002 0.000 0.208 278 D C 2.026 178.376 176.300 0.083 0.000 0.977 278 D CA 1.144 55.233 54.000 0.148 0.000 0.871 278 D CB -0.209 40.711 40.800 0.201 0.000 0.925 278 D HN 0.433 nan 8.370 nan 0.000 0.485 279 K N -0.145 120.306 120.400 0.084 0.000 2.404 279 K HA 0.063 4.382 4.320 -0.002 0.000 0.194 279 K C 0.792 177.426 176.600 0.058 0.000 1.023 279 K CA 0.027 56.350 56.287 0.060 0.000 1.094 279 K CB 0.550 33.083 32.500 0.056 0.000 0.841 279 K HN 0.196 nan 8.250 nan 0.000 0.523 280 T N -1.874 112.727 114.554 0.078 0.000 2.788 280 T HA 0.183 4.532 4.350 -0.002 0.000 0.280 280 T C -1.835 172.901 174.700 0.060 0.000 0.984 280 T CA -1.581 60.566 62.100 0.079 0.000 0.972 280 T CB 1.007 69.964 68.868 0.148 0.000 1.039 280 T HN -0.234 nan 8.240 nan 0.000 0.530 281 P HA 0.006 nan 4.420 nan 0.000 0.222 281 P C 1.344 178.686 177.300 0.071 0.000 1.153 281 P CA 0.788 63.881 63.100 -0.012 0.000 0.798 281 P CB -0.009 31.601 31.700 -0.150 0.000 0.796 282 H N -0.395 118.733 119.070 0.096 0.000 2.462 282 H HA 0.176 4.731 4.556 -0.003 0.000 0.292 282 H C 0.908 176.327 175.328 0.151 0.000 1.049 282 H CA 0.485 56.590 56.048 0.096 0.000 1.334 282 H CB -0.573 29.229 29.762 0.067 0.000 1.404 282 H HN 0.045 nan 8.280 nan 0.000 0.544 283 A N 0.748 123.690 122.820 0.203 0.000 2.524 283 A HA -0.011 4.308 4.320 -0.002 0.000 0.250 283 A C 0.277 177.841 177.584 -0.035 0.000 1.078 283 A CA 0.055 52.047 52.037 -0.075 0.000 0.761 283 A CB -0.269 18.589 19.000 -0.237 0.000 1.012 283 A HN 0.679 nan 8.150 nan 0.000 0.500 284 W N 3.424 124.475 121.300 -0.415 0.000 1.737 284 W HA 0.111 4.770 4.660 -0.001 0.000 0.262 284 W C -0.180 176.225 176.519 -0.191 0.000 0.852 284 W CA -0.049 57.168 57.345 -0.214 0.000 1.462 284 W CB 0.300 29.739 29.460 -0.035 0.000 1.005 284 W HN 1.070 nan 8.180 nan 0.000 0.472 285 Y N -2.064 118.128 120.300 -0.180 0.000 2.420 285 Y HA 0.026 4.575 4.550 -0.002 0.000 0.292 285 Y C 1.775 177.415 175.900 -0.433 0.000 1.119 285 Y CA 0.701 58.613 58.100 -0.313 0.000 1.229 285 Y CB -1.248 36.923 38.460 -0.481 0.000 1.026 285 Y HN -0.249 nan 8.280 nan 0.000 0.554 286 F N 0.969 120.837 119.950 -0.137 0.000 2.558 286 F HA -0.027 4.499 4.527 -0.002 0.000 0.298 286 F C 1.823 177.508 175.800 -0.193 0.000 1.119 286 F CA 0.221 58.148 58.000 -0.120 0.000 1.451 286 F CB -0.466 38.448 39.000 -0.142 0.000 1.091 286 F HN 0.100 nan 8.300 nan 0.000 0.563 287 Q N -0.304 119.341 119.800 -0.259 0.000 2.061 287 Q HA -0.121 4.217 4.340 -0.002 0.000 0.195 287 Q C 2.255 178.226 176.000 -0.050 0.000 0.967 287 Q CA 1.104 56.709 55.803 -0.329 0.000 0.829 287 Q CB -0.601 27.494 28.738 -1.070 0.000 0.900 287 Q HN 0.400 nan 8.270 nan 0.000 0.450 288 Q N 0.231 120.049 119.800 0.030 0.000 2.152 288 Q HA -0.243 4.096 4.340 -0.002 0.000 0.206 288 Q C 1.797 177.857 176.000 0.101 0.000 0.985 288 Q CA 1.713 57.617 55.803 0.169 0.000 0.863 288 Q CB -0.188 28.684 28.738 0.223 0.000 0.904 288 Q HN 0.406 nan 8.270 nan 0.000 0.422 289 A N 0.232 123.094 122.820 0.071 0.000 1.898 289 A HA -0.067 4.252 4.320 -0.002 0.000 0.216 289 A C 2.274 179.857 177.584 -0.000 0.000 1.181 289 A CA 1.460 53.532 52.037 0.059 0.000 0.620 289 A CB -1.157 17.912 19.000 0.115 0.000 0.819 289 A HN 0.598 nan 8.150 nan 0.000 0.442 290 G N -0.328 108.466 108.800 -0.011 0.000 2.448 290 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.219 290 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.219 290 G C 1.265 176.059 174.900 -0.177 0.000 1.127 290 G CA 0.893 45.940 45.100 -0.089 0.000 0.766 290 G HN 0.707 nan 8.290 nan 0.000 0.552 291 N N 0.550 119.223 118.700 -0.044 0.000 2.573 291 N HA -0.035 4.704 4.740 -0.002 0.000 0.187 291 N C 2.200 177.578 175.510 -0.221 0.000 1.107 291 N CA 0.219 53.224 53.050 -0.074 0.000 0.918 291 N CB -0.002 38.555 38.487 0.117 0.000 0.966 291 N HN 0.348 nan 8.380 nan 0.000 0.448 292 G N 0.999 109.683 108.800 -0.193 0.000 2.471 292 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.219 292 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.219 292 G C 1.423 176.125 174.900 -0.329 0.000 1.125 292 G CA 0.139 45.109 45.100 -0.216 0.000 0.775 292 G HN 0.173 nan 8.290 nan 0.000 0.548 293 I N 0.304 120.594 120.570 -0.466 0.000 2.202 293 I HA -0.027 4.142 4.170 -0.002 0.000 0.242 293 I C 2.341 178.144 176.117 -0.522 0.000 1.091 293 I CA 1.101 62.062 61.300 -0.564 0.000 1.368 293 I CB -0.917 36.596 38.000 -0.810 0.000 1.058 293 I HN 0.120 nan 8.210 nan 0.000 0.410 294 F N 0.960 120.762 119.950 -0.245 0.000 2.270 294 F HA 0.127 4.653 4.527 -0.002 0.000 0.295 294 F C 2.621 178.255 175.800 -0.277 0.000 1.087 294 F CA 0.781 58.626 58.000 -0.259 0.000 1.365 294 F CB -1.352 37.437 39.000 -0.351 0.000 1.056 294 F HN -0.051 nan 8.300 nan 0.000 0.506 295 A N 0.164 122.851 122.820 -0.221 0.000 1.933 295 A HA -0.184 4.135 4.320 -0.002 0.000 0.218 295 A C 2.223 179.738 177.584 -0.115 0.000 1.175 295 A CA 1.659 53.611 52.037 -0.142 0.000 0.628 295 A CB -0.605 18.307 19.000 -0.147 0.000 0.814 295 A HN 0.208 nan 8.150 nan 0.000 0.444 296 R N 0.157 120.524 120.500 -0.222 0.000 2.115 296 R HA -0.094 4.245 4.340 -0.002 0.000 0.226 296 R C 2.454 178.674 176.300 -0.133 0.000 1.100 296 R CA 1.713 57.616 56.100 -0.328 0.000 0.980 296 R CB -0.337 29.616 30.300 -0.577 0.000 0.875 296 R HN 0.863 nan 8.270 nan 0.000 0.445 297 Q N -1.464 118.295 119.800 -0.069 0.000 2.331 297 Q HA 0.121 4.460 4.340 -0.002 0.000 0.203 297 Q C 1.771 177.805 176.000 0.056 0.000 0.944 297 Q CA 1.032 56.846 55.803 0.017 0.000 0.892 297 Q CB -0.030 28.727 28.738 0.032 0.000 0.983 297 Q HN 0.224 nan 8.270 nan 0.000 0.482 298 A N 1.578 124.431 122.820 0.056 0.000 1.902 298 A HA -0.142 4.177 4.320 -0.002 0.000 0.217 298 A C 2.070 179.705 177.584 0.085 0.000 1.181 298 A CA 1.201 53.286 52.037 0.079 0.000 0.623 298 A CB -0.522 18.531 19.000 0.089 0.000 0.818 298 A HN 0.359 nan 8.150 nan 0.000 0.443 299 L N -0.159 121.112 121.223 0.079 0.000 2.005 299 L HA -0.080 4.259 4.340 -0.002 0.000 0.207 299 L C 2.405 179.353 176.870 0.129 0.000 1.072 299 L CA 1.678 56.584 54.840 0.109 0.000 0.744 299 L CB -0.571 41.560 42.059 0.120 0.000 0.895 299 L HN 0.422 nan 8.230 nan 0.000 0.433 300 L N -0.743 120.567 121.223 0.145 0.000 2.012 300 L HA -0.238 4.101 4.340 -0.002 0.000 0.210 300 L C 2.693 179.629 176.870 0.110 0.000 1.073 300 L CA 1.348 56.273 54.840 0.142 0.000 0.748 300 L CB -1.169 40.979 42.059 0.148 0.000 0.891 300 L HN 0.370 nan 8.230 nan 0.000 0.431 301 A N 0.345 123.226 122.820 0.101 0.000 1.892 301 A HA -0.215 4.104 4.320 -0.002 0.000 0.218 301 A C 2.281 179.933 177.584 0.113 0.000 1.188 301 A CA 1.832 53.926 52.037 0.095 0.000 0.631 301 A CB -0.881 18.168 19.000 0.082 0.000 0.822 301 A HN 0.377 nan 8.150 nan 0.000 0.447 302 L N -0.739 120.552 121.223 0.113 0.000 2.083 302 L HA -0.137 4.202 4.340 -0.002 0.000 0.209 302 L C 2.347 179.315 176.870 0.163 0.000 1.083 302 L CA 0.947 55.863 54.840 0.126 0.000 0.752 302 L CB -0.279 41.845 42.059 0.108 0.000 0.899 302 L HN 0.271 nan 8.230 nan 0.000 0.433 303 V N -0.743 119.248 119.914 0.128 0.000 2.878 303 V HA -0.095 4.024 4.120 -0.002 0.000 0.250 303 V C 1.746 177.871 176.094 0.051 0.000 1.075 303 V CA 0.973 63.317 62.300 0.073 0.000 1.096 303 V CB 0.152 32.002 31.823 0.043 0.000 0.724 303 V HN 0.344 nan 8.190 nan 0.000 0.467 304 L N -0.391 120.907 121.223 0.124 0.000 2.693 304 L HA 0.355 4.694 4.340 -0.002 0.000 0.235 304 L C 0.059 177.105 176.870 0.294 0.000 1.127 304 L CA 0.133 55.054 54.840 0.135 0.000 0.914 304 L CB 0.176 42.284 42.059 0.082 0.000 1.193 304 L HN 0.282 nan 8.230 nan 0.000 0.502 305 N N -0.143 118.760 118.700 0.338 0.000 2.295 305 N HA 0.309 5.048 4.740 -0.002 0.000 0.293 305 N C 0.380 175.891 175.510 0.002 0.000 1.040 305 N CA -0.450 52.713 53.050 0.188 0.000 0.840 305 N CB 2.060 40.602 38.487 0.090 0.000 1.468 305 N HN -0.036 nan 8.380 nan 0.000 0.478 306 R N 0.194 120.432 120.500 -0.436 0.000 2.057 306 R HA 0.036 4.375 4.340 -0.002 0.000 0.229 306 R C -0.380 175.760 176.300 -0.266 0.000 1.136 306 R CA 0.600 56.266 56.100 -0.724 0.000 0.952 306 R CB -0.052 29.808 30.300 -0.734 0.000 0.848 306 R HN 0.496 nan 8.270 nan 0.000 0.430 307 D N 2.476 122.777 120.400 -0.166 0.000 2.389 307 D HA -0.015 4.624 4.640 -0.002 0.000 0.263 307 D C -0.077 176.202 176.300 -0.034 0.000 1.255 307 D CA 0.353 54.305 54.000 -0.079 0.000 0.914 307 D CB 0.501 41.270 40.800 -0.052 0.000 1.116 307 D HN 0.101 nan 8.370 nan 0.000 0.502 308 L N 3.413 124.625 121.223 -0.018 0.000 2.534 308 L HA -0.027 4.312 4.340 -0.002 0.000 0.271 308 L C -0.134 176.744 176.870 0.014 0.000 1.178 308 L CA -0.291 54.556 54.840 0.011 0.000 0.907 308 L CB 0.574 42.642 42.059 0.016 0.000 1.164 308 L HN 0.051 nan 8.230 nan 0.000 0.482 309 V N 7.877 127.806 119.914 0.026 0.000 2.400 309 V HA 0.002 4.121 4.120 -0.002 0.000 0.263 309 V C 0.862 176.973 176.094 0.027 0.000 1.026 309 V CA 0.069 62.385 62.300 0.026 0.000 1.077 309 V CB -0.586 31.259 31.823 0.036 0.000 1.054 309 V HN 0.770 nan 8.190 nan 0.000 0.477 310 L N 0.000 121.234 121.223 0.019 0.000 2.949 310 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 310 L CA 0.000 54.849 54.840 0.015 0.000 0.813 310 L CB 0.000 42.068 42.059 0.015 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502