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 4at1_1_C 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 0.000 177.560 177.584 -0.039 0.000 1.274 1 A CA 0.000 51.976 52.037 -0.102 0.000 0.836 1 A CB 0.000 18.964 19.000 -0.060 0.000 0.831 2 N N 1.079 119.761 118.700 -0.030 0.000 2.493 2 N HA 0.580 5.320 4.740 -0.000 0.000 0.275 2 N C -1.220 174.335 175.510 0.076 0.000 1.186 2 N CA -0.882 52.183 53.050 0.026 0.000 0.978 2 N CB 0.941 39.447 38.487 0.031 0.000 1.184 2 N HN 0.259 nan 8.380 nan 0.000 0.487 3 P HA -0.091 nan 4.420 nan 0.000 0.221 3 P C 0.799 178.149 177.300 0.084 0.000 1.150 3 P CA 1.122 64.264 63.100 0.069 0.000 0.800 3 P CB 0.255 31.985 31.700 0.049 0.000 0.787 4 L N -1.889 119.389 121.223 0.091 0.000 2.591 4 L HA 0.133 4.473 4.340 -0.000 0.000 0.228 4 L C 1.177 178.107 176.870 0.099 0.000 1.133 4 L CA -0.594 54.294 54.840 0.081 0.000 0.880 4 L CB -0.783 41.319 42.059 0.071 0.000 1.033 4 L HN -0.060 nan 8.230 nan 0.000 0.450 5 Y N 1.573 121.874 120.300 0.002 0.000 2.810 5 Y HA -0.188 4.362 4.550 -0.000 0.000 0.332 5 Y C 1.118 177.003 175.900 -0.025 0.000 1.243 5 Y CA 0.026 58.122 58.100 -0.007 0.000 1.537 5 Y CB 0.340 38.798 38.460 -0.004 0.000 1.265 5 Y HN 0.188 nan 8.280 nan 0.000 0.572 6 Q N 1.704 121.115 119.800 -0.650 0.000 2.468 6 Q HA -0.275 4.065 4.340 -0.000 0.000 0.256 6 Q C -1.159 174.608 176.000 -0.387 0.000 0.984 6 Q CA 1.283 56.709 55.803 -0.629 0.000 1.110 6 Q CB -1.141 27.050 28.738 -0.912 0.000 1.527 6 Q HN 0.574 nan 8.270 nan 0.000 0.535 7 K N -0.220 120.031 120.400 -0.248 0.000 2.123 7 K HA 0.471 4.791 4.320 -0.000 0.000 0.259 7 K C -1.106 175.405 176.600 -0.148 0.000 0.960 7 K CA -0.574 55.626 56.287 -0.144 0.000 0.872 7 K CB 0.683 33.165 32.500 -0.030 0.000 1.079 7 K HN 0.216 nan 8.250 nan 0.000 0.440 8 H N 2.223 121.280 119.070 -0.023 0.000 2.517 8 H HA 0.357 4.913 4.556 -0.000 0.000 0.317 8 H C -0.555 174.781 175.328 0.013 0.000 1.080 8 H CA -0.424 55.618 56.048 -0.010 0.000 1.301 8 H CB 0.583 30.334 29.762 -0.019 0.000 1.425 8 H HN 0.320 nan 8.280 nan 0.000 0.471 9 I N 4.600 125.247 120.570 0.129 0.000 2.287 9 I HA 0.003 4.172 4.170 -0.000 0.000 0.290 9 I C 0.263 176.447 176.117 0.111 0.000 1.069 9 I CA 0.325 61.693 61.300 0.112 0.000 1.237 9 I CB 0.413 38.482 38.000 0.116 0.000 1.418 9 I HN 0.698 nan 8.210 nan 0.000 0.481 10 I N 2.449 123.073 120.570 0.091 0.000 3.883 10 I HA 0.203 4.373 4.170 -0.000 0.000 0.305 10 I C 0.863 177.025 176.117 0.075 0.000 1.247 10 I CA 0.662 62.004 61.300 0.069 0.000 1.350 10 I CB -0.041 37.978 38.000 0.033 0.000 1.194 10 I HN 0.458 nan 8.210 nan 0.000 0.441 11 S N -0.346 115.399 115.700 0.075 0.000 2.588 11 S HA 0.466 4.936 4.470 -0.000 0.000 0.275 11 S C 0.347 174.997 174.600 0.083 0.000 1.130 11 S CA -0.471 57.776 58.200 0.077 0.000 0.855 11 S CB 1.789 65.022 63.200 0.056 0.000 1.116 11 S HN 0.006 nan 8.310 nan 0.000 0.472 12 I N 3.116 123.740 120.570 0.090 0.000 2.546 12 I HA 0.046 4.216 4.170 -0.000 0.000 0.255 12 I C 1.644 177.806 176.117 0.076 0.000 1.163 12 I CA 1.173 62.527 61.300 0.090 0.000 1.457 12 I CB -0.283 37.775 38.000 0.096 0.000 1.092 12 I HN 0.595 nan 8.210 nan 0.000 0.434 13 N N 0.650 119.389 118.700 0.065 0.000 2.453 13 N HA -0.115 4.625 4.740 -0.000 0.000 0.183 13 N C 0.810 176.344 175.510 0.041 0.000 1.041 13 N CA 0.976 54.056 53.050 0.051 0.000 0.900 13 N CB -0.192 38.320 38.487 0.043 0.000 0.961 13 N HN 0.391 nan 8.380 nan 0.000 0.443 14 D N -0.151 120.276 120.400 0.045 0.000 2.349 14 D HA 0.152 4.792 4.640 -0.000 0.000 0.214 14 D C 0.245 176.571 176.300 0.044 0.000 1.063 14 D CA 0.091 54.114 54.000 0.039 0.000 0.847 14 D CB 0.800 41.624 40.800 0.039 0.000 0.933 14 D HN 0.181 nan 8.370 nan 0.000 0.513 15 L N 0.845 122.099 121.223 0.053 0.000 2.325 15 L HA 0.319 4.659 4.340 -0.000 0.000 0.278 15 L C 0.704 177.601 176.870 0.044 0.000 1.023 15 L CA -0.671 54.202 54.840 0.055 0.000 0.811 15 L CB 1.847 43.950 42.059 0.074 0.000 1.249 15 L HN -0.157 nan 8.230 nan 0.000 0.431 16 S N 1.312 117.030 115.700 0.030 0.000 2.713 16 S HA 0.350 4.820 4.470 -0.000 0.000 0.283 16 S C 0.872 175.463 174.600 -0.015 0.000 1.161 16 S CA -0.717 57.483 58.200 0.001 0.000 0.999 16 S CB 1.671 64.867 63.200 -0.006 0.000 1.039 16 S HN 0.719 nan 8.310 nan 0.000 0.548 17 R N 0.749 121.188 120.500 -0.101 0.000 2.119 17 R HA -0.195 4.144 4.340 -0.000 0.000 0.246 17 R C 0.907 177.158 176.300 -0.082 0.000 1.146 17 R CA 2.581 58.544 56.100 -0.229 0.000 0.962 17 R CB -0.982 29.078 30.300 -0.400 0.000 0.863 17 R HN 0.745 nan 8.270 nan 0.000 0.442 18 D N 0.050 120.425 120.400 -0.042 0.000 2.144 18 D HA -0.100 4.540 4.640 -0.000 0.000 0.200 18 D C 1.283 177.607 176.300 0.041 0.000 0.978 18 D CA 1.363 55.367 54.000 0.005 0.000 0.833 18 D CB -0.245 40.555 40.800 0.001 0.000 0.961 18 D HN 0.335 nan 8.370 nan 0.000 0.470 19 D N -0.074 120.351 120.400 0.043 0.000 2.123 19 D HA -0.045 4.595 4.640 -0.000 0.000 0.200 19 D C 2.274 178.628 176.300 0.089 0.000 0.976 19 D CA 0.347 54.384 54.000 0.061 0.000 0.831 19 D CB -0.231 40.603 40.800 0.057 0.000 0.974 19 D HN 0.209 nan 8.370 nan 0.000 0.469 20 L N 0.778 122.072 121.223 0.119 0.000 2.042 20 L HA -0.172 4.167 4.340 -0.000 0.000 0.210 20 L C 2.112 179.098 176.870 0.193 0.000 1.076 20 L CA 0.943 55.894 54.840 0.185 0.000 0.749 20 L CB -0.449 41.794 42.059 0.308 0.000 0.893 20 L HN 0.039 nan 8.230 nan 0.000 0.432 21 N N 0.152 118.966 118.700 0.190 0.000 2.142 21 N HA -0.158 4.582 4.740 -0.000 0.000 0.186 21 N C 1.835 177.415 175.510 0.117 0.000 1.023 21 N CA 1.094 54.248 53.050 0.174 0.000 0.852 21 N CB -0.214 38.368 38.487 0.158 0.000 0.998 21 N HN 0.185 nan 8.380 nan 0.000 0.424 22 L N 1.140 122.416 121.223 0.088 0.000 2.027 22 L HA -0.058 4.282 4.340 -0.000 0.000 0.206 22 L C 2.032 178.936 176.870 0.057 0.000 1.074 22 L CA 1.276 56.156 54.840 0.066 0.000 0.745 22 L CB -0.585 41.507 42.059 0.055 0.000 0.898 22 L HN -0.136 nan 8.230 nan 0.000 0.433 23 V N -0.514 119.435 119.914 0.059 0.000 2.343 23 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 23 V C 2.516 178.611 176.094 0.002 0.000 1.051 23 V CA 1.447 63.767 62.300 0.033 0.000 1.036 23 V CB -0.687 31.163 31.823 0.046 0.000 0.654 23 V HN 0.359 nan 8.190 nan 0.000 0.451 24 L N 0.185 121.440 121.223 0.053 0.000 2.156 24 L HA 0.055 4.395 4.340 -0.000 0.000 0.208 24 L C 2.503 179.423 176.870 0.083 0.000 1.095 24 L CA 1.981 56.866 54.840 0.075 0.000 0.770 24 L CB -1.395 40.789 42.059 0.208 0.000 0.914 24 L HN 0.302 nan 8.230 nan 0.000 0.439 25 A N -1.491 121.378 122.820 0.081 0.000 1.968 25 A HA -0.113 4.206 4.320 -0.000 0.000 0.217 25 A C 2.272 179.878 177.584 0.036 0.000 1.169 25 A CA 1.766 53.848 52.037 0.075 0.000 0.638 25 A CB -0.737 18.304 19.000 0.069 0.000 0.812 25 A HN 0.415 nan 8.150 nan 0.000 0.446 26 T N 0.801 115.361 114.554 0.012 0.000 2.622 26 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 26 T C 2.275 176.951 174.700 -0.040 0.000 1.047 26 T CA 1.826 63.924 62.100 -0.004 0.000 1.159 26 T CB -0.736 68.131 68.868 -0.001 0.000 0.863 26 T HN 0.605 nan 8.240 nan 0.000 0.422 27 A N 1.841 124.584 122.820 -0.127 0.000 1.927 27 A HA -0.071 4.249 4.320 -0.000 0.000 0.220 27 A C 2.678 180.152 177.584 -0.184 0.000 1.185 27 A CA 2.360 54.244 52.037 -0.255 0.000 0.639 27 A CB -1.340 17.229 19.000 -0.718 0.000 0.820 27 A HN 0.577 nan 8.150 nan 0.000 0.451 28 A N -0.267 122.526 122.820 -0.045 0.000 1.865 28 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 28 A C 2.119 179.712 177.584 0.016 0.000 1.191 28 A CA 1.919 54.022 52.037 0.110 0.000 0.623 28 A CB -0.472 18.627 19.000 0.165 0.000 0.826 28 A HN 0.589 nan 8.150 nan 0.000 0.444 29 K N -0.548 119.858 120.400 0.009 0.000 2.217 29 K HA 0.101 4.421 4.320 -0.000 0.000 0.202 29 K C 1.703 178.302 176.600 -0.001 0.000 1.051 29 K CA 0.895 57.185 56.287 0.004 0.000 0.952 29 K CB -0.261 32.246 32.500 0.012 0.000 0.736 29 K HN 0.446 nan 8.250 nan 0.000 0.453 30 L N 0.966 122.192 121.223 0.004 0.000 2.313 30 L HA -0.082 4.258 4.340 -0.000 0.000 0.214 30 L C 2.468 179.365 176.870 0.045 0.000 1.119 30 L CA 0.850 55.719 54.840 0.048 0.000 0.809 30 L CB -0.098 42.016 42.059 0.092 0.000 0.933 30 L HN 0.132 nan 8.230 nan 0.000 0.449 31 K N 0.084 120.400 120.400 -0.141 0.000 2.186 31 K HA -0.025 4.295 4.320 -0.000 0.000 0.202 31 K C 2.078 178.542 176.600 -0.228 0.000 1.052 31 K CA 0.921 56.908 56.287 -0.499 0.000 0.965 31 K CB 0.138 32.103 32.500 -0.891 0.000 0.746 31 K HN 0.209 nan 8.250 nan 0.000 0.457 32 A N 0.876 123.627 122.820 -0.115 0.000 1.878 32 A HA -0.035 4.284 4.320 -0.000 0.000 0.213 32 A C 0.891 178.465 177.584 -0.017 0.000 1.192 32 A CA 0.937 52.941 52.037 -0.055 0.000 0.619 32 A CB -0.181 18.800 19.000 -0.032 0.000 0.837 32 A HN 0.395 nan 8.150 nan 0.000 0.446 33 N N 0.757 119.456 118.700 -0.002 0.000 2.623 33 N HA 0.257 4.996 4.740 -0.000 0.000 0.256 33 N C -3.173 172.353 175.510 0.027 0.000 1.045 33 N CA -1.505 51.553 53.050 0.012 0.000 0.863 33 N CB 1.591 40.084 38.487 0.010 0.000 1.182 33 N HN 0.129 nan 8.380 nan 0.000 0.523 34 P HA 0.098 nan 4.420 nan 0.000 0.275 34 P C -1.066 176.262 177.300 0.046 0.000 1.227 34 P CA -0.153 62.984 63.100 0.062 0.000 0.781 34 P CB 1.110 32.861 31.700 0.084 0.000 0.906 35 Q N 3.014 122.842 119.800 0.047 0.000 2.788 35 Q HA 0.220 4.559 4.340 -0.000 0.000 0.285 35 Q C -1.799 174.219 176.000 0.029 0.000 1.063 35 Q CA -1.580 54.242 55.803 0.032 0.000 0.958 35 Q CB 1.195 29.950 28.738 0.028 0.000 1.211 35 Q HN 0.439 nan 8.270 nan 0.000 0.478 36 P HA 0.009 nan 4.420 nan 0.000 0.245 36 P C -0.069 177.240 177.300 0.015 0.000 1.212 36 P CA 0.595 63.712 63.100 0.028 0.000 0.774 36 P CB 0.558 32.276 31.700 0.029 0.000 0.999 37 E N -1.113 119.087 120.200 0.000 0.000 3.191 37 E HA 0.129 4.478 4.350 -0.000 0.000 0.192 37 E C 0.772 177.353 176.600 -0.031 0.000 0.972 37 E CA -0.180 56.205 56.400 -0.025 0.000 1.266 37 E CB 0.161 29.839 29.700 -0.038 0.000 1.076 37 E HN -0.011 nan 8.360 nan 0.000 0.462 38 L N 0.139 121.357 121.223 -0.008 0.000 2.095 38 L HA 0.066 4.406 4.340 -0.000 0.000 0.204 38 L C 1.141 178.012 176.870 0.002 0.000 1.080 38 L CA 1.599 56.439 54.840 -0.000 0.000 0.759 38 L CB 0.324 42.393 42.059 0.016 0.000 0.914 38 L HN 0.210 nan 8.230 nan 0.000 0.439 39 L N 0.236 121.463 121.223 0.007 0.000 2.984 39 L HA 0.171 4.511 4.340 -0.000 0.000 0.246 39 L C 0.431 177.304 176.870 0.005 0.000 1.268 39 L CA -0.252 54.599 54.840 0.018 0.000 1.054 39 L CB -0.380 41.696 42.059 0.029 0.000 1.393 39 L HN 0.128 nan 8.230 nan 0.000 0.532 40 K N 0.677 121.050 120.400 -0.045 0.000 2.485 40 K HA -0.072 4.248 4.320 -0.000 0.000 0.277 40 K C 0.310 176.867 176.600 -0.071 0.000 0.990 40 K CA 0.444 56.655 56.287 -0.128 0.000 0.994 40 K CB 0.114 32.446 32.500 -0.280 0.000 0.906 40 K HN 0.353 nan 8.250 nan 0.000 0.488 41 H N 0.021 119.109 119.070 0.029 0.000 3.211 41 H HA -0.172 4.384 4.556 -0.000 0.000 0.240 41 H C -0.577 174.767 175.328 0.027 0.000 1.148 41 H CA 0.691 56.755 56.048 0.026 0.000 1.160 41 H CB -0.628 29.149 29.762 0.025 0.000 1.232 41 H HN 0.499 nan 8.280 nan 0.000 0.321 42 K N 1.321 121.794 120.400 0.122 0.000 2.110 42 K HA 0.551 4.871 4.320 -0.000 0.000 0.263 42 K C -0.111 176.523 176.600 0.057 0.000 0.975 42 K CA -0.581 55.754 56.287 0.081 0.000 0.895 42 K CB 2.724 35.261 32.500 0.061 0.000 1.060 42 K HN -0.117 nan 8.250 nan 0.000 0.448 43 V N 4.688 124.632 119.914 0.049 0.000 2.444 43 V HA 0.413 4.532 4.120 -0.000 0.000 0.294 43 V C -0.155 175.956 176.094 0.028 0.000 1.022 43 V CA -0.756 61.566 62.300 0.036 0.000 0.850 43 V CB 1.397 33.249 31.823 0.049 0.000 0.992 43 V HN 0.606 nan 8.190 nan 0.000 0.426 44 I N 3.588 124.158 120.570 0.001 0.000 2.493 44 I HA 0.709 4.879 4.170 -0.000 0.000 0.298 44 I C 0.459 176.568 176.117 -0.013 0.000 0.998 44 I CA -0.637 60.659 61.300 -0.007 0.000 1.137 44 I CB 1.972 39.958 38.000 -0.024 0.000 1.310 44 I HN 0.655 nan 8.210 nan 0.000 0.445 45 A N 3.767 126.579 122.820 -0.012 0.000 2.301 45 A HA 0.487 4.807 4.320 -0.000 0.000 0.298 45 A C -0.026 177.506 177.584 -0.087 0.000 1.185 45 A CA -0.302 51.722 52.037 -0.022 0.000 0.830 45 A CB 0.769 19.767 19.000 -0.003 0.000 1.112 45 A HN 0.633 nan 8.150 nan 0.000 0.508 46 S N 2.183 117.819 115.700 -0.108 0.000 2.528 46 S HA 0.348 4.818 4.470 -0.000 0.000 0.303 46 S C -0.550 173.910 174.600 -0.233 0.000 1.123 46 S CA -0.566 57.575 58.200 -0.098 0.000 1.138 46 S CB -0.633 62.540 63.200 -0.046 0.000 0.984 46 S HN 0.704 nan 8.310 nan 0.000 0.474 47 C N 6.207 125.251 119.300 -0.427 0.000 2.116 47 C HA 0.440 4.900 4.460 -0.000 0.000 0.367 47 C C -0.130 174.314 174.990 -0.911 0.000 1.039 47 C CA -0.912 57.491 59.018 -1.025 0.000 1.465 47 C CB -2.287 24.991 27.740 -0.769 0.000 1.783 47 C HN 0.807 nan 8.230 nan 0.000 0.470 48 F N 2.659 122.117 119.950 -0.820 0.000 2.515 48 F HA 0.282 4.809 4.527 -0.000 0.000 0.353 48 F C 1.051 176.756 175.800 -0.159 0.000 1.213 48 F CA -0.912 56.886 58.000 -0.337 0.000 1.194 48 F CB -0.341 38.539 39.000 -0.201 0.000 1.488 48 F HN 0.536 nan 8.300 nan 0.000 0.619 49 F N 0.040 120.019 119.950 0.048 0.000 2.333 49 F HA -0.105 4.422 4.527 -0.000 0.000 0.300 49 F C 1.367 177.203 175.800 0.060 0.000 1.083 49 F CA 0.651 58.770 58.000 0.198 0.000 1.395 49 F CB -0.128 38.951 39.000 0.131 0.000 1.056 49 F HN 0.268 nan 8.300 nan 0.000 0.529 50 E N 0.824 121.137 120.200 0.188 0.000 2.171 50 E HA 0.561 4.911 4.350 -0.000 0.000 0.271 50 E C -0.766 175.946 176.600 0.186 0.000 0.916 50 E CA -0.906 55.566 56.400 0.119 0.000 0.774 50 E CB 1.375 31.107 29.700 0.053 0.000 1.128 50 E HN 0.040 nan 8.360 nan 0.000 0.403 51 A N 3.463 126.383 122.820 0.168 0.000 2.454 51 A HA 0.304 4.624 4.320 -0.000 0.000 0.260 51 A C -0.038 177.664 177.584 0.197 0.000 1.106 51 A CA 0.068 52.215 52.037 0.183 0.000 0.780 51 A CB 0.514 19.580 19.000 0.110 0.000 1.044 51 A HN 0.390 nan 8.150 nan 0.000 0.498 52 S N 2.147 117.991 115.700 0.240 0.000 2.413 52 S HA 0.259 4.728 4.470 -0.000 0.000 0.170 52 S C 0.911 175.532 174.600 0.036 0.000 1.294 52 S CA 0.013 58.324 58.200 0.186 0.000 1.201 52 S CB 0.027 63.412 63.200 0.309 0.000 1.328 52 S HN 0.719 nan 8.310 nan 0.000 0.418 53 T N 3.932 118.480 114.554 -0.011 0.000 2.684 53 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 53 T C 2.037 176.707 174.700 -0.051 0.000 1.036 53 T CA 2.047 64.102 62.100 -0.075 0.000 1.148 53 T CB -0.194 68.653 68.868 -0.037 0.000 0.863 53 T HN 0.821 nan 8.240 nan 0.000 0.436 54 R N 0.969 121.477 120.500 0.014 0.000 2.081 54 R HA -0.053 4.286 4.340 -0.000 0.000 0.235 54 R C 2.336 178.671 176.300 0.058 0.000 1.131 54 R CA 1.793 57.913 56.100 0.033 0.000 0.960 54 R CB -1.274 29.065 30.300 0.064 0.000 0.856 54 R HN 0.186 nan 8.270 nan 0.000 0.436 55 T N 0.651 115.283 114.554 0.130 0.000 2.821 55 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 55 T C 1.785 176.579 174.700 0.158 0.000 1.046 55 T CA 1.406 63.652 62.100 0.244 0.000 1.139 55 T CB -0.207 68.937 68.868 0.460 0.000 0.871 55 T HN 0.320 nan 8.240 nan 0.000 0.454 56 R N 0.602 120.974 120.500 -0.214 0.000 2.082 56 R HA -0.019 4.321 4.340 -0.000 0.000 0.234 56 R C 2.435 178.616 176.300 -0.199 0.000 1.136 56 R CA 1.264 56.996 56.100 -0.613 0.000 0.935 56 R CB -0.528 29.227 30.300 -0.907 0.000 0.842 56 R HN 0.324 nan 8.270 nan 0.000 0.430 57 L N 0.079 121.224 121.223 -0.131 0.000 2.021 57 L HA -0.267 4.073 4.340 -0.000 0.000 0.215 57 L C 2.640 179.507 176.870 -0.006 0.000 1.074 57 L CA 1.599 56.407 54.840 -0.054 0.000 0.760 57 L CB -0.628 41.404 42.059 -0.045 0.000 0.889 57 L HN 0.338 nan 8.230 nan 0.000 0.433 58 S N -0.634 115.071 115.700 0.008 0.000 2.351 58 S HA -0.195 4.275 4.470 -0.000 0.000 0.220 58 S C 1.858 176.460 174.600 0.003 0.000 1.035 58 S CA 1.438 59.625 58.200 -0.021 0.000 1.031 58 S CB -0.315 62.857 63.200 -0.047 0.000 0.928 58 S HN 0.266 nan 8.310 nan 0.000 0.433 59 F N 1.644 121.593 119.950 -0.003 0.000 2.069 59 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 59 F C 2.819 178.609 175.800 -0.016 0.000 1.113 59 F CA 1.729 59.740 58.000 0.018 0.000 1.214 59 F CB -0.262 38.790 39.000 0.087 0.000 0.978 59 F HN 0.281 nan 8.300 nan 0.000 0.474 60 Q N -0.856 119.053 119.800 0.181 0.000 2.170 60 Q HA -0.176 4.164 4.340 -0.000 0.000 0.203 60 Q C 2.030 178.118 176.000 0.146 0.000 0.976 60 Q CA 1.970 57.826 55.803 0.090 0.000 0.858 60 Q CB -0.370 28.402 28.738 0.057 0.000 0.907 60 Q HN 0.384 nan 8.270 nan 0.000 0.433 61 T N 0.320 114.939 114.554 0.108 0.000 2.737 61 T HA -0.114 4.235 4.350 -0.000 0.000 0.265 61 T C 2.103 176.840 174.700 0.063 0.000 1.038 61 T CA 1.362 63.517 62.100 0.093 0.000 1.144 61 T CB -0.212 68.659 68.868 0.005 0.000 0.866 61 T HN 0.203 nan 8.240 nan 0.000 0.434 62 S N 1.620 117.323 115.700 0.005 0.000 2.374 62 S HA -0.136 4.334 4.470 -0.000 0.000 0.227 62 S C 2.114 176.731 174.600 0.029 0.000 1.037 62 S CA 1.432 59.620 58.200 -0.020 0.000 1.024 62 S CB -0.464 62.700 63.200 -0.060 0.000 0.861 62 S HN 0.431 nan 8.310 nan 0.000 0.456 63 M N 0.190 119.811 119.600 0.037 0.000 2.117 63 M HA -0.119 4.361 4.480 -0.000 0.000 0.262 63 M C 2.020 178.292 176.300 -0.045 0.000 1.065 63 M CA 1.558 56.839 55.300 -0.032 0.000 1.114 63 M CB -0.530 31.996 32.600 -0.123 0.000 1.361 63 M HN 0.384 nan 8.290 nan 0.000 0.408 64 H N -0.611 118.472 119.070 0.022 0.000 2.428 64 H HA 0.071 4.627 4.556 -0.000 0.000 0.296 64 H C 1.879 177.213 175.328 0.010 0.000 1.062 64 H CA 0.610 56.667 56.048 0.014 0.000 1.350 64 H CB 0.164 29.930 29.762 0.006 0.000 1.403 64 H HN 0.120 nan 8.280 nan 0.000 0.533 65 R N 0.464 121.039 120.500 0.124 0.000 2.355 65 R HA -0.056 4.284 4.340 -0.000 0.000 0.219 65 R C 0.825 177.160 176.300 0.059 0.000 1.107 65 R CA 0.756 56.898 56.100 0.069 0.000 1.021 65 R CB -0.078 30.242 30.300 0.034 0.000 0.852 65 R HN 0.411 nan 8.270 nan 0.000 0.475 66 L N -1.376 119.881 121.223 0.056 0.000 3.016 66 L HA 0.240 4.580 4.340 -0.000 0.000 0.267 66 L C 0.874 177.765 176.870 0.034 0.000 1.182 66 L CA 0.225 55.090 54.840 0.041 0.000 0.997 66 L CB 0.859 42.940 42.059 0.036 0.000 1.354 66 L HN 0.284 nan 8.230 nan 0.000 0.569 67 G N 0.562 109.392 108.800 0.050 0.000 2.159 67 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.256 67 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.256 67 G C 0.397 175.322 174.900 0.041 0.000 0.977 67 G CA 0.126 45.254 45.100 0.045 0.000 0.652 67 G HN 0.467 nan 8.290 nan 0.000 0.531 68 A N -0.082 122.749 122.820 0.018 0.000 2.351 68 A HA 0.789 5.109 4.320 -0.000 0.000 0.257 68 A C 0.795 178.355 177.584 -0.040 0.000 1.087 68 A CA 0.818 52.851 52.037 -0.007 0.000 0.798 68 A CB 0.678 19.662 19.000 -0.028 0.000 1.033 68 A HN 0.950 nan 8.150 nan 0.000 0.488 69 S N -0.666 115.025 115.700 -0.014 0.000 2.646 69 S HA 0.583 5.052 4.470 -0.000 0.000 0.276 69 S C -0.399 174.153 174.600 -0.079 0.000 1.222 69 S CA -0.473 57.719 58.200 -0.013 0.000 1.014 69 S CB 1.311 64.535 63.200 0.039 0.000 0.991 69 S HN 0.611 nan 8.310 nan 0.000 0.533 70 V N 2.688 122.558 119.914 -0.074 0.000 2.588 70 V HA 0.637 4.757 4.120 -0.000 0.000 0.304 70 V C -0.088 176.003 176.094 -0.006 0.000 1.042 70 V CA -0.688 61.566 62.300 -0.076 0.000 0.877 70 V CB 1.467 33.190 31.823 -0.166 0.000 0.996 70 V HN 0.774 nan 8.190 nan 0.000 0.425 71 V N 1.175 121.090 119.914 0.002 0.000 3.182 71 V HA 1.174 5.294 4.120 -0.000 0.000 0.311 71 V C 0.314 176.415 176.094 0.011 0.000 1.221 71 V CA -0.098 62.217 62.300 0.026 0.000 1.060 71 V CB 1.313 33.166 31.823 0.050 0.000 1.164 71 V HN 1.668 nan 8.190 nan 0.000 0.466 72 G N -0.293 108.529 108.800 0.036 0.000 2.325 72 G HA2 0.495 4.454 3.960 -0.000 0.000 0.285 72 G HA3 0.495 4.454 3.960 -0.000 0.000 0.285 72 G C -1.369 173.510 174.900 -0.035 0.000 1.303 72 G CA -0.004 45.048 45.100 -0.079 0.000 0.970 72 G HN 2.326 nan 8.290 nan 0.000 0.490 73 F N -2.241 117.692 119.950 -0.028 0.000 2.817 73 F HA 0.853 5.380 4.527 -0.000 0.000 0.317 73 F C -0.452 175.351 175.800 0.005 0.000 1.168 73 F CA -0.797 57.184 58.000 -0.032 0.000 0.911 73 F CB 1.191 40.151 39.000 -0.068 0.000 1.337 73 F HN 1.018 nan 8.300 nan 0.000 0.464 74 S N 0.562 116.383 115.700 0.201 0.000 2.614 74 S HA 0.516 4.986 4.470 -0.000 0.000 0.288 74 S C -1.067 173.689 174.600 0.260 0.000 1.137 74 S CA -0.533 57.783 58.200 0.193 0.000 0.992 74 S CB 2.018 65.277 63.200 0.099 0.000 1.026 74 S HN 0.882 nan 8.310 nan 0.000 0.486 75 D N 1.645 122.211 120.400 0.278 0.000 3.443 75 D HA 0.513 5.153 4.640 -0.000 0.000 0.199 75 D C 1.111 177.494 176.300 0.137 0.000 1.137 75 D CA 0.742 54.866 54.000 0.206 0.000 1.258 75 D CB -0.041 40.910 40.800 0.253 0.000 1.001 75 D HN 0.424 nan 8.370 nan 0.000 0.320 76 S N -1.068 114.699 115.700 0.113 0.000 2.859 76 S HA -0.305 4.165 4.470 -0.000 0.000 0.245 76 S C 0.992 175.622 174.600 0.049 0.000 1.352 76 S CA 1.647 59.886 58.200 0.066 0.000 2.857 76 S CB -1.943 61.297 63.200 0.067 0.000 1.421 76 S HN 0.959 nan 8.310 nan 0.000 0.495 77 A N 2.332 125.182 122.820 0.051 0.000 3.026 77 A HA 0.527 4.847 4.320 -0.000 0.000 0.272 77 A C 0.368 177.973 177.584 0.036 0.000 1.782 77 A CA 0.352 52.410 52.037 0.036 0.000 1.451 77 A CB -1.043 17.977 19.000 0.034 0.000 1.081 77 A HN 0.647 nan 8.150 nan 0.000 0.611 78 N N 1.094 119.811 118.700 0.028 0.000 2.606 78 N HA -0.193 4.547 4.740 -0.000 0.000 0.326 78 N C 1.262 176.776 175.510 0.007 0.000 1.177 78 N CA 1.227 54.286 53.050 0.015 0.000 0.715 78 N CB 0.305 38.794 38.487 0.004 0.000 1.022 78 N HN 0.720 nan 8.380 nan 0.000 0.557 79 T N -0.147 114.400 114.554 -0.012 0.000 2.967 79 T HA 0.150 4.500 4.350 -0.000 0.000 0.238 79 T C 1.220 175.875 174.700 -0.075 0.000 1.024 79 T CA 1.140 63.211 62.100 -0.047 0.000 1.234 79 T CB -0.184 68.612 68.868 -0.119 0.000 0.931 79 T HN 0.706 nan 8.240 nan 0.000 0.417 80 S N -0.863 114.765 115.700 -0.120 0.000 1.984 80 S HA 0.210 4.680 4.470 -0.000 0.000 0.220 80 S C -0.089 174.445 174.600 -0.111 0.000 0.849 80 S CA -0.619 57.522 58.200 -0.098 0.000 1.653 80 S CB -0.592 62.552 63.200 -0.093 0.000 1.163 80 S HN 0.322 nan 8.310 nan 0.000 0.522 81 L N 3.045 124.156 121.223 -0.188 0.000 2.313 81 L HA 0.575 4.915 4.340 -0.000 0.000 0.282 81 L C 1.121 178.016 176.870 0.042 0.000 1.092 81 L CA 1.068 55.839 54.840 -0.114 0.000 0.831 81 L CB 0.790 42.663 42.059 -0.310 0.000 1.159 81 L HN 0.744 nan 8.230 nan 0.000 0.442 82 G N 2.350 111.169 108.800 0.030 0.000 2.288 82 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.205 82 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.205 82 G C -0.592 174.303 174.900 -0.009 0.000 1.071 82 G CA -0.196 44.914 45.100 0.017 0.000 0.788 82 G HN 0.564 nan 8.290 nan 0.000 0.491 83 K N -0.151 120.238 120.400 -0.018 0.000 2.495 83 K HA 0.770 5.090 4.320 -0.000 0.000 0.268 83 K C 0.778 177.364 176.600 -0.024 0.000 1.008 83 K CA -0.923 55.351 56.287 -0.021 0.000 0.882 83 K CB 0.802 33.288 32.500 -0.022 0.000 1.443 83 K HN 0.055 nan 8.250 nan 0.000 0.447 84 K N 0.883 121.270 120.400 -0.022 0.000 3.071 84 K HA -0.163 4.157 4.320 -0.000 0.000 0.265 84 K C 0.278 176.863 176.600 -0.024 0.000 1.060 84 K CA 1.117 57.391 56.287 -0.021 0.000 0.767 84 K CB -2.165 30.323 32.500 -0.020 0.000 1.241 84 K HN 1.181 nan 8.250 nan 0.000 0.486 85 G N 0.616 109.400 108.800 -0.026 0.000 2.269 85 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.277 85 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.277 85 G C -0.003 174.874 174.900 -0.039 0.000 1.008 85 G CA 0.980 46.062 45.100 -0.031 0.000 0.774 85 G HN 0.610 nan 8.290 nan 0.000 0.511 86 E N 1.349 121.527 120.200 -0.038 0.000 2.324 86 E HA 0.409 4.759 4.350 -0.000 0.000 0.271 86 E C 1.272 177.835 176.600 -0.061 0.000 1.028 86 E CA 0.148 56.521 56.400 -0.046 0.000 0.890 86 E CB 0.322 30.002 29.700 -0.035 0.000 1.004 86 E HN 0.404 nan 8.360 nan 0.000 0.431 87 T N 1.972 116.472 114.554 -0.091 0.000 2.898 87 T HA 0.025 4.375 4.350 -0.000 0.000 0.301 87 T C 1.137 175.743 174.700 -0.156 0.000 1.049 87 T CA -0.783 61.240 62.100 -0.128 0.000 1.095 87 T CB 0.978 69.747 68.868 -0.165 0.000 0.976 87 T HN 0.539 nan 8.240 nan 0.000 0.539 88 L N 1.797 122.908 121.223 -0.188 0.000 2.191 88 L HA 0.083 4.422 4.340 -0.000 0.000 0.212 88 L C 2.591 179.296 176.870 -0.276 0.000 1.103 88 L CA 2.103 56.812 54.840 -0.220 0.000 0.769 88 L CB -1.374 40.500 42.059 -0.309 0.000 0.908 88 L HN 0.935 nan 8.230 nan 0.000 0.438 89 A N -0.573 121.968 122.820 -0.465 0.000 1.858 89 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 89 A C 1.995 179.233 177.584 -0.577 0.000 1.190 89 A CA 1.908 53.371 52.037 -0.957 0.000 0.617 89 A CB -0.898 17.232 19.000 -1.449 0.000 0.827 89 A HN 0.493 nan 8.150 nan 0.000 0.443 90 D N -0.594 119.595 120.400 -0.352 0.000 2.178 90 D HA -0.082 4.558 4.640 -0.000 0.000 0.201 90 D C 2.021 178.259 176.300 -0.103 0.000 0.980 90 D CA 1.724 55.615 54.000 -0.182 0.000 0.842 90 D CB -0.659 40.066 40.800 -0.124 0.000 0.948 90 D HN 0.429 nan 8.370 nan 0.000 0.472 91 T N 1.157 115.664 114.554 -0.079 0.000 2.674 91 T HA -0.096 4.254 4.350 -0.000 0.000 0.265 91 T C 1.942 176.652 174.700 0.016 0.000 1.039 91 T CA 0.509 62.614 62.100 0.008 0.000 1.150 91 T CB -0.016 68.913 68.868 0.101 0.000 0.864 91 T HN 0.065 nan 8.240 nan 0.000 0.427 92 I N 1.734 122.313 120.570 0.014 0.000 2.252 92 I HA -0.091 4.079 4.170 -0.000 0.000 0.245 92 I C 2.630 178.753 176.117 0.009 0.000 1.102 92 I CA 1.143 62.468 61.300 0.041 0.000 1.385 92 I CB -1.556 36.491 38.000 0.078 0.000 1.064 92 I HN 0.177 nan 8.210 nan 0.000 0.414 93 S N 0.664 116.368 115.700 0.007 0.000 2.402 93 S HA -0.133 4.337 4.470 -0.000 0.000 0.233 93 S C 2.189 176.757 174.600 -0.052 0.000 1.030 93 S CA 1.207 59.416 58.200 0.016 0.000 1.003 93 S CB -0.313 62.898 63.200 0.017 0.000 0.813 93 S HN 0.286 nan 8.310 nan 0.000 0.477 94 V N 1.274 121.133 119.914 -0.091 0.000 2.446 94 V HA 0.030 4.149 4.120 -0.000 0.000 0.244 94 V C 1.938 177.796 176.094 -0.393 0.000 1.039 94 V CA 1.060 63.262 62.300 -0.165 0.000 1.045 94 V CB -0.471 31.294 31.823 -0.096 0.000 0.681 94 V HN 0.428 nan 8.190 nan 0.000 0.459 95 I N 0.684 121.049 120.570 -0.341 0.000 2.493 95 I HA -0.168 4.001 4.170 -0.000 0.000 0.254 95 I C 2.250 178.110 176.117 -0.429 0.000 1.160 95 I CA 1.173 62.161 61.300 -0.521 0.000 1.445 95 I CB -0.306 37.608 38.000 -0.143 0.000 1.086 95 I HN 0.262 nan 8.210 nan 0.000 0.433 96 S N -0.111 115.462 115.700 -0.212 0.000 2.537 96 S HA -0.112 4.358 4.470 -0.000 0.000 0.240 96 S C 1.604 176.145 174.600 -0.099 0.000 0.981 96 S CA 1.304 59.444 58.200 -0.099 0.000 0.948 96 S CB -0.520 62.662 63.200 -0.030 0.000 0.759 96 S HN 0.471 nan 8.310 nan 0.000 0.531 97 T N 0.694 115.128 114.554 -0.201 0.000 3.144 97 T HA 0.230 4.580 4.350 -0.000 0.000 0.249 97 T C 0.611 175.427 174.700 0.195 0.000 1.089 97 T CA 0.139 62.223 62.100 -0.027 0.000 0.989 97 T CB -0.286 68.559 68.868 -0.037 0.000 0.992 97 T HN 0.732 nan 8.240 nan 0.000 0.540 98 Y N -0.294 120.023 120.300 0.028 0.000 2.844 98 Y HA 0.367 4.917 4.550 -0.000 0.000 0.256 98 Y C 1.052 176.965 175.900 0.021 0.000 1.134 98 Y CA -1.015 57.100 58.100 0.024 0.000 1.209 98 Y CB 0.065 38.540 38.460 0.025 0.000 1.418 98 Y HN 0.049 nan 8.280 nan 0.000 0.459 99 V N -0.014 120.038 119.914 0.230 0.000 3.083 99 V HA 0.274 4.393 4.120 -0.000 0.000 0.306 99 V C 0.133 176.269 176.094 0.070 0.000 1.077 99 V CA -0.351 62.028 62.300 0.130 0.000 1.073 99 V CB 1.389 33.274 31.823 0.104 0.000 1.081 99 V HN 0.236 nan 8.190 nan 0.000 0.474 100 D N 1.240 121.669 120.400 0.050 0.000 2.367 100 D HA 0.447 5.086 4.640 -0.000 0.000 0.207 100 D C 0.511 176.814 176.300 0.005 0.000 1.034 100 D CA 1.304 55.321 54.000 0.029 0.000 0.861 100 D CB 1.253 42.075 40.800 0.038 0.000 0.943 100 D HN 0.952 nan 8.370 nan 0.000 0.515 101 A N 0.405 123.228 122.820 0.005 0.000 2.589 101 A HA 0.621 4.940 4.320 -0.000 0.000 0.296 101 A C -1.420 176.158 177.584 -0.011 0.000 1.062 101 A CA -0.574 51.456 52.037 -0.011 0.000 0.686 101 A CB 1.337 20.333 19.000 -0.007 0.000 1.282 101 A HN 0.002 nan 8.150 nan 0.000 0.404 102 I N 1.819 122.380 120.570 -0.014 0.000 2.389 102 I HA 0.429 4.599 4.170 -0.000 0.000 0.288 102 I C -0.865 175.206 176.117 -0.077 0.000 0.999 102 I CA -0.933 60.351 61.300 -0.028 0.000 1.129 102 I CB 1.914 39.920 38.000 0.010 0.000 1.288 102 I HN 0.336 nan 8.210 nan 0.000 0.444 103 V N 7.668 127.488 119.914 -0.156 0.000 2.370 103 V HA 0.526 4.645 4.120 -0.000 0.000 0.283 103 V C -0.024 175.886 176.094 -0.308 0.000 1.023 103 V CA -0.452 61.671 62.300 -0.296 0.000 0.857 103 V CB 1.541 33.048 31.823 -0.527 0.000 0.985 103 V HN 0.747 nan 8.190 nan 0.000 0.443 104 M N 4.579 123.998 119.600 -0.301 0.000 2.446 104 M HA 0.751 5.230 4.480 -0.000 0.000 0.294 104 M C -1.032 175.041 176.300 -0.378 0.000 1.158 104 M CA -0.784 54.334 55.300 -0.303 0.000 0.899 104 M CB 2.581 35.177 32.600 -0.008 0.000 1.687 104 M HN 0.513 nan 8.290 nan 0.000 0.455 105 R N 1.667 121.848 120.500 -0.531 0.000 2.599 105 R HA 0.652 4.992 4.340 -0.000 0.000 0.295 105 R C -2.052 174.252 176.300 0.008 0.000 0.963 105 R CA -0.396 55.483 56.100 -0.369 0.000 0.883 105 R CB 1.721 31.628 30.300 -0.654 0.000 1.171 105 R HN 1.032 nan 8.270 nan 0.000 0.450 106 H N 3.570 122.607 119.070 -0.054 0.000 2.961 106 H HA 0.362 4.918 4.556 -0.000 0.000 0.371 106 H C -2.030 173.279 175.328 -0.032 0.000 1.190 106 H CA -1.769 54.277 56.048 -0.003 0.000 1.138 106 H CB 2.775 32.474 29.762 -0.106 0.000 1.816 106 H HN 0.401 nan 8.280 nan 0.000 0.551 107 P HA -0.026 nan 4.420 nan 0.000 0.241 107 P C -0.469 176.845 177.300 0.024 0.000 1.191 107 P CA 0.589 63.640 63.100 -0.082 0.000 0.771 107 P CB 0.729 32.338 31.700 -0.151 0.000 0.929 108 Q N 0.319 120.237 119.800 0.195 0.000 2.309 108 Q HA 0.286 4.625 4.340 -0.000 0.000 0.264 108 Q C -0.614 175.442 176.000 0.092 0.000 1.008 108 Q CA -0.663 55.223 55.803 0.138 0.000 0.853 108 Q CB 1.497 30.329 28.738 0.156 0.000 1.314 108 Q HN -0.047 nan 8.270 nan 0.000 0.448 109 E N 0.277 120.501 120.200 0.040 0.000 2.316 109 E HA 0.402 4.752 4.350 -0.000 0.000 0.275 109 E C 0.656 177.251 176.600 -0.009 0.000 1.029 109 E CA 0.876 57.288 56.400 0.019 0.000 0.871 109 E CB 0.843 30.555 29.700 0.020 0.000 1.022 109 E HN 0.832 nan 8.360 nan 0.000 0.418 110 G N 1.880 110.663 108.800 -0.028 0.000 2.253 110 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.209 110 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.209 110 G C 1.190 176.031 174.900 -0.099 0.000 0.997 110 G CA 0.331 45.401 45.100 -0.051 0.000 0.640 110 G HN 0.636 nan 8.290 nan 0.000 0.496 111 A N 0.939 123.657 122.820 -0.169 0.000 1.883 111 A HA 0.310 4.630 4.320 -0.000 0.000 0.217 111 A C 2.843 180.288 177.584 -0.232 0.000 1.186 111 A CA 3.165 55.001 52.037 -0.335 0.000 0.624 111 A CB -0.968 17.587 19.000 -0.743 0.000 0.822 111 A HN 1.818 nan 8.150 nan 0.000 0.444 112 A N -0.393 122.339 122.820 -0.147 0.000 1.933 112 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 112 A C 2.186 179.725 177.584 -0.075 0.000 1.175 112 A CA 2.113 54.099 52.037 -0.084 0.000 0.628 112 A CB -0.411 18.563 19.000 -0.043 0.000 0.814 112 A HN 0.524 nan 8.150 nan 0.000 0.444 113 R N -0.500 119.954 120.500 -0.076 0.000 2.115 113 R HA 0.049 4.388 4.340 -0.000 0.000 0.226 113 R C 1.872 178.119 176.300 -0.089 0.000 1.100 113 R CA 1.348 57.395 56.100 -0.089 0.000 0.980 113 R CB -0.619 29.640 30.300 -0.068 0.000 0.875 113 R HN 0.470 nan 8.270 nan 0.000 0.445 114 L N -0.108 121.081 121.223 -0.057 0.000 2.056 114 L HA 0.051 4.391 4.340 -0.000 0.000 0.207 114 L C 2.188 179.128 176.870 0.117 0.000 1.078 114 L CA 1.749 56.608 54.840 0.032 0.000 0.749 114 L CB -0.511 41.569 42.059 0.035 0.000 0.901 114 L HN 0.283 nan 8.230 nan 0.000 0.433 115 A N -1.174 121.670 122.820 0.040 0.000 1.948 115 A HA -0.265 4.055 4.320 -0.000 0.000 0.220 115 A C 2.270 179.882 177.584 0.046 0.000 1.177 115 A CA 2.393 54.483 52.037 0.088 0.000 0.636 115 A CB -1.273 17.741 19.000 0.023 0.000 0.815 115 A HN 0.505 nan 8.150 nan 0.000 0.449 116 T N 0.058 114.544 114.554 -0.114 0.000 2.737 116 T HA -0.174 4.176 4.350 -0.000 0.000 0.269 116 T C 1.564 176.071 174.700 -0.321 0.000 1.040 116 T CA 1.847 63.732 62.100 -0.357 0.000 1.142 116 T CB -0.290 68.306 68.868 -0.454 0.000 0.861 116 T HN 0.724 nan 8.240 nan 0.000 0.456 117 E N -0.688 119.313 120.200 -0.332 0.000 2.435 117 E HA 0.058 4.408 4.350 -0.000 0.000 0.195 117 E C 0.902 177.016 176.600 -0.810 0.000 1.029 117 E CA 0.554 56.594 56.400 -0.599 0.000 0.865 117 E CB 0.096 29.326 29.700 -0.783 0.000 0.833 117 E HN 0.571 nan 8.360 nan 0.000 0.510 118 F N -0.636 119.276 119.950 -0.063 0.000 2.728 118 F HA 0.074 4.601 4.527 -0.000 0.000 0.314 118 F C 2.206 177.990 175.800 -0.026 0.000 1.094 118 F CA -0.005 57.970 58.000 -0.042 0.000 1.217 118 F CB 0.523 39.496 39.000 -0.045 0.000 1.056 118 F HN -0.069 nan 8.300 nan 0.000 0.577 119 S N -0.626 115.138 115.700 0.106 0.000 2.489 119 S HA 0.296 4.766 4.470 -0.000 0.000 0.228 119 S C 1.939 176.578 174.600 0.065 0.000 0.995 119 S CA 0.620 58.875 58.200 0.091 0.000 0.934 119 S CB -0.536 62.736 63.200 0.120 0.000 0.771 119 S HN 0.558 nan 8.310 nan 0.000 0.522 120 G N 2.779 111.603 108.800 0.039 0.000 2.846 120 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.317 120 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.317 120 G C 0.404 175.334 174.900 0.050 0.000 1.210 120 G CA 0.523 45.637 45.100 0.024 0.000 0.972 120 G HN 0.540 nan 8.290 nan 0.000 0.567 121 N N 0.254 118.967 118.700 0.023 0.000 2.282 121 N HA 0.471 5.211 4.740 -0.000 0.000 0.240 121 N C -0.500 174.973 175.510 -0.062 0.000 1.182 121 N CA 0.265 53.304 53.050 -0.019 0.000 0.874 121 N CB 1.135 39.605 38.487 -0.028 0.000 1.126 121 N HN 0.418 nan 8.380 nan 0.000 0.516 122 V N 3.055 122.955 119.914 -0.024 0.000 2.394 122 V HA 0.402 4.522 4.120 -0.000 0.000 0.282 122 V C -2.036 174.006 176.094 -0.087 0.000 1.031 122 V CA -1.820 60.452 62.300 -0.047 0.000 0.881 122 V CB 1.900 33.722 31.823 -0.002 0.000 0.982 122 V HN 0.075 nan 8.190 nan 0.000 0.451 123 P HA 0.108 nan 4.420 nan 0.000 0.268 123 P C -0.810 176.479 177.300 -0.018 0.000 1.205 123 P CA 0.107 63.023 63.100 -0.307 0.000 0.771 123 P CB 1.143 32.674 31.700 -0.282 0.000 0.858 124 V N 4.779 124.810 119.914 0.196 0.000 2.378 124 V HA 0.246 4.366 4.120 -0.000 0.000 0.288 124 V C 0.255 176.416 176.094 0.112 0.000 1.016 124 V CA -0.627 61.772 62.300 0.164 0.000 0.840 124 V CB 1.444 33.381 31.823 0.189 0.000 0.994 124 V HN 0.397 nan 8.190 nan 0.000 0.431 125 L N 4.348 125.598 121.223 0.045 0.000 2.287 125 L HA 0.506 4.846 4.340 -0.000 0.000 0.287 125 L C -0.040 176.846 176.870 0.027 0.000 1.022 125 L CA -0.235 54.645 54.840 0.066 0.000 0.814 125 L CB 1.568 43.674 42.059 0.079 0.000 1.217 125 L HN 0.631 nan 8.230 nan 0.000 0.420 126 N N 2.512 121.260 118.700 0.080 0.000 2.414 126 N HA 0.351 5.091 4.740 -0.000 0.000 0.256 126 N C 0.211 175.806 175.510 0.141 0.000 1.029 126 N CA -0.187 52.896 53.050 0.056 0.000 0.948 126 N CB 1.655 40.179 38.487 0.063 0.000 1.102 126 N HN 0.662 nan 8.380 nan 0.000 0.496 127 A N 2.522 125.364 122.820 0.036 0.000 2.577 127 A HA 0.571 4.891 4.320 -0.000 0.000 0.280 127 A C 0.584 178.078 177.584 -0.151 0.000 1.331 127 A CA 0.117 52.236 52.037 0.136 0.000 0.935 127 A CB -0.916 18.102 19.000 0.029 0.000 1.082 127 A HN 0.940 nan 8.150 nan 0.000 0.525 128 G N 0.963 109.661 108.800 -0.170 0.000 3.313 128 G HA2 0.307 4.267 3.960 -0.000 0.000 0.659 128 G HA3 0.307 4.267 3.960 -0.000 0.000 0.659 128 G C -1.431 173.408 174.900 -0.101 0.000 1.286 128 G CA -0.288 44.648 45.100 -0.272 0.000 1.077 128 G HN 0.664 nan 8.290 nan 0.000 0.551 129 D N 1.883 122.264 120.400 -0.031 0.000 2.421 129 D HA 0.620 5.260 4.640 -0.000 0.000 0.254 129 D C 1.074 177.391 176.300 0.028 0.000 1.238 129 D CA 0.569 54.576 54.000 0.011 0.000 0.919 129 D CB 0.774 41.576 40.800 0.002 0.000 1.152 129 D HN 1.933 nan 8.370 nan 0.000 0.552 130 G N 2.697 111.517 108.800 0.033 0.000 2.578 130 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.284 130 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.284 130 G C 0.802 175.729 174.900 0.045 0.000 1.283 130 G CA 0.409 45.530 45.100 0.035 0.000 0.944 130 G HN 1.155 nan 8.290 nan 0.000 0.558 131 S N 0.392 116.125 115.700 0.056 0.000 2.881 131 S HA 0.078 4.547 4.470 -0.000 0.000 0.228 131 S C 1.157 175.823 174.600 0.110 0.000 0.965 131 S CA 1.352 59.604 58.200 0.087 0.000 0.998 131 S CB -0.097 63.165 63.200 0.103 0.000 0.795 131 S HN 0.992 nan 8.310 nan 0.000 0.518 132 N N 0.771 119.525 118.700 0.091 0.000 2.830 132 N HA 0.129 4.869 4.740 -0.000 0.000 0.232 132 N C 0.109 175.691 175.510 0.119 0.000 1.062 132 N CA 0.406 53.517 53.050 0.101 0.000 1.204 132 N CB 0.302 38.827 38.487 0.063 0.000 1.589 132 N HN 0.161 nan 8.380 nan 0.000 0.604 133 Q N -0.721 119.143 119.800 0.107 0.000 2.445 133 Q HA 0.258 4.598 4.340 -0.000 0.000 0.281 133 Q C -1.039 175.077 176.000 0.193 0.000 1.101 133 Q CA -0.435 55.453 55.803 0.141 0.000 0.833 133 Q CB 1.590 30.396 28.738 0.113 0.000 1.416 133 Q HN 0.672 nan 8.270 nan 0.000 0.451 134 H N 0.317 119.447 119.070 0.100 0.000 3.385 134 H HA 0.106 4.661 4.556 -0.000 0.000 0.205 134 H C -1.765 173.638 175.328 0.126 0.000 1.317 134 H CA -1.226 54.892 56.048 0.118 0.000 1.289 134 H CB 0.862 30.698 29.762 0.123 0.000 2.427 134 H HN 0.306 nan 8.280 nan 0.000 0.522 135 P HA -0.215 nan 4.420 nan 0.000 0.217 135 P C 1.602 178.967 177.300 0.108 0.000 1.148 135 P CA 1.418 64.606 63.100 0.146 0.000 0.834 135 P CB 0.229 32.014 31.700 0.142 0.000 0.783 136 T N -1.027 113.613 114.554 0.142 0.000 2.777 136 T HA -0.184 4.166 4.350 -0.000 0.000 0.266 136 T C 2.036 176.710 174.700 -0.044 0.000 1.040 136 T CA 1.751 63.896 62.100 0.074 0.000 1.141 136 T CB -0.496 68.507 68.868 0.225 0.000 0.868 136 T HN 0.011 nan 8.240 nan 0.000 0.444 137 Q N 0.469 120.138 119.800 -0.218 0.000 2.167 137 Q HA -0.040 4.300 4.340 -0.000 0.000 0.202 137 Q C 2.160 178.132 176.000 -0.047 0.000 0.970 137 Q CA 2.116 57.776 55.803 -0.240 0.000 0.855 137 Q CB -0.777 27.583 28.738 -0.630 0.000 0.911 137 Q HN 0.546 nan 8.270 nan 0.000 0.438 138 T N 0.790 115.340 114.554 -0.007 0.000 2.777 138 T HA -0.059 4.291 4.350 -0.000 0.000 0.266 138 T C 1.746 176.493 174.700 0.079 0.000 1.040 138 T CA 1.245 63.373 62.100 0.048 0.000 1.141 138 T CB -0.271 68.632 68.868 0.059 0.000 0.868 138 T HN 0.217 nan 8.240 nan 0.000 0.444 139 L N 0.999 122.268 121.223 0.077 0.000 2.042 139 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 139 L C 2.551 179.499 176.870 0.130 0.000 1.076 139 L CA 1.293 56.190 54.840 0.095 0.000 0.749 139 L CB -0.817 41.280 42.059 0.064 0.000 0.893 139 L HN 0.326 nan 8.230 nan 0.000 0.432 140 L N -2.569 118.721 121.223 0.111 0.000 2.141 140 L HA -0.094 4.246 4.340 -0.000 0.000 0.209 140 L C 1.888 178.903 176.870 0.241 0.000 1.094 140 L CA 1.599 56.553 54.840 0.190 0.000 0.763 140 L CB -0.781 41.347 42.059 0.116 0.000 0.908 140 L HN 0.053 nan 8.230 nan 0.000 0.437 141 D N 0.815 121.331 120.400 0.193 0.000 2.097 141 D HA -0.138 4.502 4.640 -0.000 0.000 0.195 141 D C 2.375 178.777 176.300 0.169 0.000 0.989 141 D CA 1.833 55.962 54.000 0.214 0.000 0.827 141 D CB -0.292 40.635 40.800 0.211 0.000 0.966 141 D HN 0.418 nan 8.370 nan 0.000 0.456 142 L N -0.197 121.110 121.223 0.141 0.000 2.017 142 L HA -0.141 4.198 4.340 -0.000 0.000 0.208 142 L C 2.466 179.427 176.870 0.151 0.000 1.073 142 L CA 0.887 55.784 54.840 0.096 0.000 0.745 142 L CB -0.478 41.632 42.059 0.085 0.000 0.894 142 L HN -0.005 nan 8.230 nan 0.000 0.432 143 F N 0.704 120.688 119.950 0.058 0.000 2.126 143 F HA -0.280 4.247 4.527 -0.000 0.000 0.299 143 F C 2.482 178.336 175.800 0.090 0.000 1.096 143 F CA 1.959 60.002 58.000 0.072 0.000 1.255 143 F CB -0.089 38.970 39.000 0.099 0.000 0.997 143 F HN -0.029 nan 8.300 nan 0.000 0.479 144 T N 1.562 116.138 114.554 0.038 0.000 2.708 144 T HA -0.168 4.182 4.350 -0.000 0.000 0.266 144 T C 1.981 176.651 174.700 -0.050 0.000 1.037 144 T CA 1.854 63.947 62.100 -0.012 0.000 1.146 144 T CB -0.433 68.548 68.868 0.189 0.000 0.865 144 T HN 0.274 nan 8.240 nan 0.000 0.435 145 I N 1.048 121.613 120.570 -0.008 0.000 2.208 145 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 145 I C 2.842 178.894 176.117 -0.108 0.000 1.097 145 I CA 1.472 62.741 61.300 -0.051 0.000 1.363 145 I CB -0.490 37.490 38.000 -0.033 0.000 1.051 145 I HN 0.304 nan 8.210 nan 0.000 0.413 146 Q N 0.664 120.398 119.800 -0.111 0.000 2.119 146 Q HA -0.220 4.120 4.340 -0.000 0.000 0.201 146 Q C 2.321 178.223 176.000 -0.163 0.000 0.972 146 Q CA 1.265 56.998 55.803 -0.116 0.000 0.847 146 Q CB 0.051 28.758 28.738 -0.052 0.000 0.903 146 Q HN 0.504 nan 8.270 nan 0.000 0.433 147 Q N -0.454 119.178 119.800 -0.279 0.000 2.061 147 Q HA -0.165 4.175 4.340 -0.000 0.000 0.204 147 Q C 2.145 178.027 176.000 -0.196 0.000 0.984 147 Q CA 2.301 57.930 55.803 -0.291 0.000 0.846 147 Q CB -0.121 28.375 28.738 -0.403 0.000 0.902 147 Q HN 0.599 nan 8.270 nan 0.000 0.421 148 T N -2.021 112.404 114.554 -0.215 0.000 3.009 148 T HA 0.023 4.373 4.350 -0.000 0.000 0.258 148 T C 1.477 176.050 174.700 -0.211 0.000 1.063 148 T CA 0.448 62.386 62.100 -0.270 0.000 1.139 148 T CB 0.124 68.732 68.868 -0.433 0.000 0.890 148 T HN 0.024 nan 8.240 nan 0.000 0.471 149 E N 1.089 121.188 120.200 -0.167 0.000 2.385 149 E HA 0.242 4.591 4.350 -0.000 0.000 0.194 149 E C 1.922 178.456 176.600 -0.109 0.000 1.013 149 E CA 0.753 57.072 56.400 -0.135 0.000 0.866 149 E CB -0.195 29.434 29.700 -0.118 0.000 0.832 149 E HN 0.712 nan 8.360 nan 0.000 0.500 150 G N 1.493 110.230 108.800 -0.104 0.000 2.225 150 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.254 150 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.254 150 G C 0.436 175.301 174.900 -0.059 0.000 0.988 150 G CA 0.483 45.537 45.100 -0.076 0.000 0.625 150 G HN 0.292 nan 8.290 nan 0.000 0.527 151 R N -1.587 118.870 120.500 -0.072 0.000 2.740 151 R HA 0.708 5.048 4.340 -0.000 0.000 0.273 151 R C -0.098 176.134 176.300 -0.113 0.000 0.998 151 R CA -1.000 55.061 56.100 -0.066 0.000 0.900 151 R CB 1.149 31.415 30.300 -0.057 0.000 1.223 151 R HN 0.053 nan 8.270 nan 0.000 0.466 152 L N 0.878 122.008 121.223 -0.154 0.000 2.766 152 L HA 0.289 4.629 4.340 -0.000 0.000 0.242 152 L C -0.909 175.811 176.870 -0.250 0.000 1.136 152 L CA 0.712 55.339 54.840 -0.355 0.000 0.933 152 L CB 0.091 41.694 42.059 -0.761 0.000 1.241 152 L HN 0.651 nan 8.230 nan 0.000 0.522 153 D N -2.345 118.022 120.400 -0.055 0.000 2.423 153 D HA 0.398 5.038 4.640 -0.000 0.000 0.235 153 D C -0.051 176.246 176.300 -0.006 0.000 1.011 153 D CA -0.748 53.274 54.000 0.037 0.000 0.963 153 D CB 0.436 41.305 40.800 0.115 0.000 1.349 153 D HN -0.189 nan 8.370 nan 0.000 0.508 154 N N -0.941 117.763 118.700 0.006 0.000 2.721 154 N HA -0.168 4.572 4.740 -0.000 0.000 0.249 154 N C -1.306 174.195 175.510 -0.016 0.000 1.072 154 N CA 0.444 53.493 53.050 -0.003 0.000 0.710 154 N CB -1.074 37.407 38.487 -0.009 0.000 0.993 154 N HN 0.380 nan 8.380 nan 0.000 0.547 155 L N -0.310 120.897 121.223 -0.026 0.000 2.387 155 L HA 0.476 4.816 4.340 -0.000 0.000 0.266 155 L C 0.234 177.173 176.870 0.115 0.000 1.059 155 L CA -0.746 54.084 54.840 -0.017 0.000 0.801 155 L CB 0.902 42.912 42.059 -0.082 0.000 1.223 155 L HN 0.177 nan 8.230 nan 0.000 0.456 156 H N 0.919 119.931 119.070 -0.097 0.000 2.762 156 H HA 0.446 5.002 4.556 -0.000 0.000 0.310 156 H C -1.085 174.262 175.328 0.031 0.000 1.004 156 H CA -0.654 55.400 56.048 0.011 0.000 1.267 156 H CB 1.365 31.174 29.762 0.079 0.000 1.437 156 H HN 0.072 nan 8.280 nan 0.000 0.498 157 V N 2.458 122.414 119.914 0.069 0.000 2.378 157 V HA 0.655 4.775 4.120 -0.000 0.000 0.288 157 V C 0.447 176.707 176.094 0.276 0.000 1.016 157 V CA -0.920 61.444 62.300 0.106 0.000 0.840 157 V CB 1.306 33.142 31.823 0.020 0.000 0.994 157 V HN 0.884 nan 8.190 nan 0.000 0.431 158 A N 6.876 129.834 122.820 0.230 0.000 2.303 158 A HA 0.913 5.232 4.320 -0.000 0.000 0.317 158 A C -0.277 177.456 177.584 0.248 0.000 1.149 158 A CA -0.557 51.623 52.037 0.238 0.000 0.822 158 A CB 0.880 19.918 19.000 0.064 0.000 1.131 158 A HN 0.737 nan 8.150 nan 0.000 0.493 159 M N 3.264 123.038 119.600 0.290 0.000 2.053 159 M HA 0.323 4.803 4.480 -0.000 0.000 0.297 159 M C -1.324 175.090 176.300 0.190 0.000 0.921 159 M CA -0.293 55.185 55.300 0.298 0.000 0.918 159 M CB 1.187 34.030 32.600 0.405 0.000 1.499 159 M HN 0.319 nan 8.290 nan 0.000 0.422 160 V N 2.410 122.380 119.914 0.093 0.000 2.495 160 V HA 0.976 5.096 4.120 -0.000 0.000 0.298 160 V C 0.548 176.619 176.094 -0.039 0.000 1.031 160 V CA 0.095 62.378 62.300 -0.028 0.000 0.871 160 V CB 1.445 33.228 31.823 -0.066 0.000 0.988 160 V HN 1.131 nan 8.190 nan 0.000 0.432 161 G N 4.637 113.404 108.800 -0.056 0.000 2.217 161 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.126 161 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.126 161 G C -1.094 173.845 174.900 0.065 0.000 1.293 161 G CA -0.092 45.025 45.100 0.028 0.000 1.219 161 G HN 0.739 nan 8.290 nan 0.000 0.477 162 D N 1.538 121.983 120.400 0.076 0.000 2.456 162 D HA 0.542 5.182 4.640 -0.000 0.000 0.219 162 D C 1.562 177.882 176.300 0.033 0.000 1.126 162 D CA -0.405 53.647 54.000 0.087 0.000 0.890 162 D CB 0.175 41.062 40.800 0.146 0.000 1.025 162 D HN 0.381 nan 8.370 nan 0.000 0.511 163 L N 2.916 124.130 121.223 -0.015 0.000 2.477 163 L HA 0.137 4.477 4.340 -0.000 0.000 0.220 163 L C 2.282 179.129 176.870 -0.038 0.000 1.106 163 L CA -0.032 54.772 54.840 -0.060 0.000 0.851 163 L CB -0.125 41.846 42.059 -0.146 0.000 0.994 163 L HN 0.335 nan 8.230 nan 0.000 0.462 164 K N 0.702 121.039 120.400 -0.105 0.000 2.002 164 K HA -0.182 4.138 4.320 -0.000 0.000 0.209 164 K C 1.767 178.286 176.600 -0.136 0.000 1.048 164 K CA 1.839 57.984 56.287 -0.236 0.000 0.930 164 K CB -0.052 32.117 32.500 -0.552 0.000 0.714 164 K HN 0.157 nan 8.250 nan 0.000 0.438 165 Y N -0.169 120.150 120.300 0.032 0.000 2.497 165 Y HA 0.270 4.820 4.550 -0.000 0.000 0.265 165 Y C 1.059 176.876 175.900 -0.137 0.000 1.111 165 Y CA -0.025 58.076 58.100 0.001 0.000 1.288 165 Y CB 0.007 38.484 38.460 0.027 0.000 1.082 165 Y HN 0.042 nan 8.280 nan 0.000 0.536 166 G N 1.979 110.733 108.800 -0.077 0.000 2.369 166 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.287 166 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.287 166 G C 1.274 175.890 174.900 -0.474 0.000 1.009 166 G CA -0.206 44.794 45.100 -0.167 0.000 1.393 166 G HN 0.292 nan 8.290 nan 0.000 0.432 167 R N 1.898 122.266 120.500 -0.220 0.000 2.083 167 R HA -0.166 4.174 4.340 -0.000 0.000 0.237 167 R C 2.704 178.992 176.300 -0.019 0.000 1.137 167 R CA 2.243 58.281 56.100 -0.105 0.000 0.951 167 R CB -0.788 29.553 30.300 0.068 0.000 0.851 167 R HN 0.606 nan 8.270 nan 0.000 0.434 168 T N -0.819 113.768 114.554 0.055 0.000 2.699 168 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 168 T C 1.990 176.706 174.700 0.027 0.000 1.036 168 T CA 1.839 64.007 62.100 0.113 0.000 1.147 168 T CB -0.998 68.015 68.868 0.242 0.000 0.862 168 T HN 0.277 nan 8.240 nan 0.000 0.446 169 V N 0.001 119.908 119.914 -0.011 0.000 2.719 169 V HA -0.023 4.097 4.120 -0.000 0.000 0.252 169 V C 2.402 178.485 176.094 -0.018 0.000 1.065 169 V CA 1.316 63.576 62.300 -0.067 0.000 1.086 169 V CB -0.966 30.860 31.823 0.005 0.000 0.700 169 V HN 0.443 nan 8.190 nan 0.000 0.467 170 H N 1.501 120.518 119.070 -0.087 0.000 2.363 170 H HA 0.076 4.632 4.556 -0.000 0.000 0.301 170 H C 2.645 177.926 175.328 -0.078 0.000 1.074 170 H CA 1.780 57.752 56.048 -0.125 0.000 1.354 170 H CB -0.680 29.041 29.762 -0.069 0.000 1.397 170 H HN 0.580 nan 8.280 nan 0.000 0.516 171 S N 0.705 116.465 115.700 0.101 0.000 2.387 171 S HA -0.075 4.395 4.470 -0.000 0.000 0.226 171 S C 2.225 176.838 174.600 0.022 0.000 1.026 171 S CA 0.620 58.862 58.200 0.070 0.000 0.972 171 S CB -0.332 62.921 63.200 0.088 0.000 0.814 171 S HN 0.129 nan 8.310 nan 0.000 0.477 172 L N 2.224 123.424 121.223 -0.038 0.000 2.083 172 L HA -0.077 4.262 4.340 -0.000 0.000 0.209 172 L C 2.263 179.115 176.870 -0.030 0.000 1.083 172 L CA 1.757 56.555 54.840 -0.070 0.000 0.752 172 L CB -1.379 40.524 42.059 -0.260 0.000 0.899 172 L HN 0.208 nan 8.230 nan 0.000 0.433 173 T N -0.801 113.693 114.554 -0.099 0.000 2.746 173 T HA -0.217 4.133 4.350 -0.000 0.000 0.267 173 T C 1.795 176.428 174.700 -0.112 0.000 1.039 173 T CA 1.757 63.719 62.100 -0.230 0.000 1.142 173 T CB -0.140 68.530 68.868 -0.331 0.000 0.866 173 T HN 0.499 nan 8.240 nan 0.000 0.444 174 Q N 0.291 120.065 119.800 -0.042 0.000 2.172 174 Q HA 0.079 4.419 4.340 -0.000 0.000 0.200 174 Q C 2.692 178.744 176.000 0.087 0.000 0.964 174 Q CA 1.150 56.962 55.803 0.016 0.000 0.855 174 Q CB -0.215 28.540 28.738 0.028 0.000 0.918 174 Q HN 0.539 nan 8.270 nan 0.000 0.444 175 A N 1.062 123.949 122.820 0.111 0.000 1.854 175 A HA -0.110 4.210 4.320 -0.000 0.000 0.214 175 A C 2.052 179.813 177.584 0.296 0.000 1.192 175 A CA 0.900 53.048 52.037 0.185 0.000 0.611 175 A CB -0.647 18.443 19.000 0.149 0.000 0.832 175 A HN 0.258 nan 8.150 nan 0.000 0.442 176 L N -0.613 120.761 121.223 0.252 0.000 2.141 176 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 176 L C 2.931 180.056 176.870 0.426 0.000 1.094 176 L CA 0.845 55.882 54.840 0.329 0.000 0.763 176 L CB -0.440 41.848 42.059 0.382 0.000 0.908 176 L HN 0.450 nan 8.230 nan 0.000 0.437 177 A N -0.229 122.786 122.820 0.326 0.000 2.125 177 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 177 A C 2.177 179.889 177.584 0.213 0.000 1.156 177 A CA 1.222 53.419 52.037 0.266 0.000 0.671 177 A CB -0.316 18.765 19.000 0.135 0.000 0.794 177 A HN 0.305 nan 8.150 nan 0.000 0.459 178 K N -1.538 118.999 120.400 0.229 0.000 2.439 178 K HA 0.093 4.413 4.320 -0.000 0.000 0.197 178 K C -0.516 176.059 176.600 -0.040 0.000 1.041 178 K CA 0.373 56.697 56.287 0.062 0.000 0.970 178 K CB -0.057 32.422 32.500 -0.035 0.000 0.773 178 K HN 0.556 nan 8.250 nan 0.000 0.479 179 F N 0.092 120.089 119.950 0.077 0.000 2.572 179 F HA 0.246 4.773 4.527 -0.000 0.000 0.342 179 F C 0.676 176.508 175.800 0.054 0.000 1.064 179 F CA -1.335 56.701 58.000 0.059 0.000 1.008 179 F CB 0.953 39.986 39.000 0.054 0.000 1.303 179 F HN -0.205 nan 8.300 nan 0.000 0.492 180 D N -0.259 120.278 120.400 0.229 0.000 2.294 180 D HA 0.296 4.936 4.640 -0.000 0.000 0.250 180 D C 0.795 177.148 176.300 0.088 0.000 1.058 180 D CA 0.777 54.853 54.000 0.126 0.000 0.950 180 D CB 1.487 42.338 40.800 0.086 0.000 1.158 180 D HN 0.825 nan 8.370 nan 0.000 0.453 181 G N 1.449 110.282 108.800 0.055 0.000 2.187 181 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.261 181 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.261 181 G C 0.348 175.238 174.900 -0.017 0.000 1.000 181 G CA 0.012 45.126 45.100 0.024 0.000 0.718 181 G HN 0.467 nan 8.290 nan 0.000 0.519 182 N N 0.268 118.939 118.700 -0.049 0.000 2.530 182 N HA 0.448 5.188 4.740 -0.000 0.000 0.273 182 N C 0.479 175.766 175.510 -0.373 0.000 1.173 182 N CA 0.132 53.040 53.050 -0.236 0.000 0.967 182 N CB 0.608 38.926 38.487 -0.282 0.000 1.109 182 N HN 0.391 nan 8.380 nan 0.000 0.453 183 R N 1.423 121.597 120.500 -0.543 0.000 2.534 183 R HA 0.447 4.787 4.340 -0.000 0.000 0.301 183 R C -0.808 174.968 176.300 -0.873 0.000 0.961 183 R CA -0.557 55.183 56.100 -0.599 0.000 0.871 183 R CB 1.203 31.133 30.300 -0.616 0.000 1.170 183 R HN 0.404 nan 8.270 nan 0.000 0.446 184 F N 1.757 121.397 119.950 -0.516 0.000 2.507 184 F HA 0.470 4.997 4.527 -0.000 0.000 0.327 184 F C -0.479 174.758 175.800 -0.940 0.000 1.068 184 F CA -0.744 56.889 58.000 -0.611 0.000 0.965 184 F CB 1.342 39.929 39.000 -0.688 0.000 1.192 184 F HN 0.323 nan 8.300 nan 0.000 0.476 185 Y N 1.620 121.779 120.300 -0.234 0.000 2.373 185 Y HA 0.519 5.069 4.550 -0.000 0.000 0.336 185 Y C -1.165 174.709 175.900 -0.043 0.000 0.979 185 Y CA -1.269 56.776 58.100 -0.091 0.000 1.080 185 Y CB 1.178 39.686 38.460 0.081 0.000 1.190 185 Y HN 0.278 nan 8.280 nan 0.000 0.446 186 F N 4.042 124.160 119.950 0.280 0.000 2.436 186 F HA 0.640 5.167 4.527 -0.000 0.000 0.340 186 F C -0.460 175.386 175.800 0.077 0.000 1.113 186 F CA -1.613 56.464 58.000 0.128 0.000 1.022 186 F CB 1.186 40.216 39.000 0.050 0.000 1.128 186 F HN 0.238 nan 8.300 nan 0.000 0.466 187 I N 3.203 123.860 120.570 0.146 0.000 2.476 187 I HA 0.692 4.861 4.170 -0.000 0.000 0.281 187 I C -0.593 175.354 176.117 -0.283 0.000 1.040 187 I CA -0.118 61.116 61.300 -0.110 0.000 1.094 187 I CB 1.374 39.244 38.000 -0.216 0.000 1.219 187 I HN 0.689 nan 8.210 nan 0.000 0.450 188 A N 7.418 130.116 122.820 -0.204 0.000 2.589 188 A HA 0.889 5.209 4.320 -0.000 0.000 0.296 188 A C -2.944 174.772 177.584 0.220 0.000 1.062 188 A CA -1.273 50.743 52.037 -0.035 0.000 0.686 188 A CB 1.536 20.537 19.000 0.002 0.000 1.282 188 A HN 0.337 nan 8.150 nan 0.000 0.404 189 P HA 0.139 nan 4.420 nan 0.000 0.270 189 P C -0.275 177.112 177.300 0.144 0.000 1.223 189 P CA 0.036 63.317 63.100 0.302 0.000 0.785 189 P CB 0.709 32.525 31.700 0.193 0.000 0.923 190 D N 1.527 121.988 120.400 0.101 0.000 2.182 190 D HA -0.131 4.508 4.640 -0.000 0.000 0.201 190 D C 1.647 177.965 176.300 0.029 0.000 0.986 190 D CA 1.521 55.554 54.000 0.055 0.000 0.847 190 D CB -0.276 40.552 40.800 0.047 0.000 0.942 190 D HN 0.464 nan 8.370 nan 0.000 0.467 191 A N 0.113 122.958 122.820 0.041 0.000 2.235 191 A HA 0.094 4.414 4.320 -0.000 0.000 0.208 191 A C 1.577 179.166 177.584 0.007 0.000 1.172 191 A CA 0.282 52.337 52.037 0.031 0.000 0.786 191 A CB -0.128 18.907 19.000 0.059 0.000 0.804 191 A HN 0.184 nan 8.150 nan 0.000 0.479 192 L N -0.535 120.693 121.223 0.008 0.000 3.347 192 L HA 0.364 4.704 4.340 -0.000 0.000 0.306 192 L C 0.541 177.373 176.870 -0.064 0.000 1.301 192 L CA -0.457 54.369 54.840 -0.024 0.000 0.985 192 L CB 0.516 42.618 42.059 0.073 0.000 1.400 192 L HN 0.266 nan 8.230 nan 0.000 0.601 193 A N 0.514 123.279 122.820 -0.092 0.000 2.351 193 A HA 0.460 4.780 4.320 -0.000 0.000 0.257 193 A C 0.123 177.574 177.584 -0.220 0.000 1.087 193 A CA -0.416 51.544 52.037 -0.127 0.000 0.798 193 A CB 0.435 19.374 19.000 -0.102 0.000 1.033 193 A HN 0.295 nan 8.150 nan 0.000 0.488 194 M N 4.129 123.534 119.600 -0.325 0.000 2.390 194 M HA 0.149 4.629 4.480 -0.000 0.000 0.353 194 M C -1.832 174.175 176.300 -0.489 0.000 1.623 194 M CA -1.714 53.277 55.300 -0.514 0.000 1.065 194 M CB -0.153 31.869 32.600 -0.964 0.000 2.025 194 M HN 0.478 nan 8.290 nan 0.000 0.461 195 P HA -0.051 nan 4.420 nan 0.000 0.268 195 P C 0.005 177.019 177.300 -0.477 0.000 1.208 195 P CA -0.015 62.834 63.100 -0.418 0.000 0.777 195 P CB 0.588 32.044 31.700 -0.407 0.000 0.875 196 E N 1.788 121.836 120.200 -0.254 0.000 2.097 196 E HA -0.213 4.137 4.350 -0.000 0.000 0.196 196 E C 1.847 178.338 176.600 -0.181 0.000 1.000 196 E CA 1.819 58.106 56.400 -0.187 0.000 0.804 196 E CB -0.867 28.798 29.700 -0.059 0.000 0.740 196 E HN 0.667 nan 8.360 nan 0.000 0.454 197 Y N -1.164 119.017 120.300 -0.198 0.000 2.421 197 Y HA -0.044 4.506 4.550 -0.000 0.000 0.292 197 Y C 2.078 177.851 175.900 -0.210 0.000 1.136 197 Y CA 0.392 58.390 58.100 -0.171 0.000 1.255 197 Y CB -0.399 37.971 38.460 -0.148 0.000 0.991 197 Y HN -0.065 nan 8.280 nan 0.000 0.552 198 I N 0.792 120.925 120.570 -0.729 0.000 2.277 198 I HA -0.196 3.974 4.170 -0.000 0.000 0.243 198 I C 2.369 178.197 176.117 -0.481 0.000 1.094 198 I CA 1.039 61.950 61.300 -0.648 0.000 1.393 198 I CB -0.845 36.632 38.000 -0.871 0.000 1.078 198 I HN 0.378 nan 8.210 nan 0.000 0.417 199 L N 0.257 121.148 121.223 -0.554 0.000 2.079 199 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 199 L C 2.181 178.923 176.870 -0.213 0.000 1.081 199 L CA 1.365 55.859 54.840 -0.578 0.000 0.752 199 L CB -0.705 40.994 42.059 -0.600 0.000 0.896 199 L HN 0.255 nan 8.230 nan 0.000 0.433 200 D N -0.313 120.015 120.400 -0.120 0.000 2.084 200 D HA -0.208 4.431 4.640 -0.000 0.000 0.196 200 D C 2.164 178.468 176.300 0.006 0.000 0.985 200 D CA 1.053 55.049 54.000 -0.006 0.000 0.826 200 D CB -0.177 40.629 40.800 0.010 0.000 0.978 200 D HN 0.168 nan 8.370 nan 0.000 0.456 201 M N 0.751 120.333 119.600 -0.030 0.000 2.106 201 M HA -0.168 4.312 4.480 -0.000 0.000 0.259 201 M C 2.054 178.361 176.300 0.011 0.000 1.068 201 M CA 1.190 56.485 55.300 -0.009 0.000 1.100 201 M CB -0.533 32.049 32.600 -0.030 0.000 1.351 201 M HN 0.010 nan 8.290 nan 0.000 0.404 202 L N -0.112 121.101 121.223 -0.017 0.000 1.994 202 L HA -0.267 4.073 4.340 -0.000 0.000 0.208 202 L C 2.283 179.274 176.870 0.203 0.000 1.071 202 L CA 1.575 56.461 54.840 0.078 0.000 0.745 202 L CB -1.086 40.976 42.059 0.005 0.000 0.892 202 L HN 0.273 nan 8.230 nan 0.000 0.431 203 D N -0.152 120.405 120.400 0.262 0.000 2.123 203 D HA -0.253 4.387 4.640 -0.000 0.000 0.196 203 D C 1.999 178.376 176.300 0.130 0.000 0.992 203 D CA 1.487 55.631 54.000 0.241 0.000 0.833 203 D CB -0.094 40.854 40.800 0.246 0.000 0.954 203 D HN 0.431 nan 8.370 nan 0.000 0.455 204 E N 1.015 121.274 120.200 0.098 0.000 2.209 204 E HA -0.188 4.162 4.350 -0.000 0.000 0.196 204 E C 1.320 177.956 176.600 0.060 0.000 0.993 204 E CA 1.000 57.439 56.400 0.065 0.000 0.819 204 E CB 0.142 29.872 29.700 0.050 0.000 0.745 204 E HN 0.166 nan 8.360 nan 0.000 0.477 205 K N -1.068 119.377 120.400 0.074 0.000 2.404 205 K HA 0.116 4.435 4.320 -0.000 0.000 0.194 205 K C 0.771 177.415 176.600 0.073 0.000 1.023 205 K CA 0.468 56.796 56.287 0.069 0.000 1.094 205 K CB 0.813 33.359 32.500 0.077 0.000 0.841 205 K HN 0.274 nan 8.250 nan 0.000 0.523 206 G N 2.070 110.920 108.800 0.083 0.000 2.142 206 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.225 206 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.225 206 G C -0.029 174.921 174.900 0.084 0.000 1.015 206 G CA -0.341 44.799 45.100 0.066 0.000 0.716 206 G HN 0.195 nan 8.290 nan 0.000 0.508 207 I N 1.098 121.757 120.570 0.149 0.000 2.385 207 I HA 0.566 4.736 4.170 -0.000 0.000 0.294 207 I C 0.975 177.227 176.117 0.224 0.000 0.988 207 I CA -0.530 60.887 61.300 0.195 0.000 1.265 207 I CB 1.735 39.905 38.000 0.284 0.000 1.388 207 I HN 0.283 nan 8.210 nan 0.000 0.480 208 A N 8.463 131.336 122.820 0.088 0.000 2.354 208 A HA 0.475 4.795 4.320 -0.000 0.000 0.281 208 A C -0.835 176.712 177.584 -0.062 0.000 1.174 208 A CA -0.283 51.698 52.037 -0.093 0.000 0.828 208 A CB 0.103 19.006 19.000 -0.161 0.000 1.099 208 A HN 0.777 nan 8.150 nan 0.000 0.516 209 W N 1.486 122.686 121.300 -0.167 0.000 3.217 209 W HA 0.662 5.322 4.660 -0.000 0.000 0.323 209 W C -0.867 175.501 176.519 -0.252 0.000 1.216 209 W CA -0.768 56.398 57.345 -0.299 0.000 1.194 209 W CB 0.704 30.025 29.460 -0.231 0.000 1.397 209 W HN 0.752 nan 8.180 nan 0.000 0.537 210 S N 1.540 117.143 115.700 -0.162 0.000 2.634 210 S HA 0.773 5.243 4.470 -0.000 0.000 0.296 210 S C -1.292 173.331 174.600 0.037 0.000 1.104 210 S CA -0.892 57.239 58.200 -0.116 0.000 0.920 210 S CB 2.363 65.486 63.200 -0.128 0.000 1.111 210 S HN 0.315 nan 8.310 nan 0.000 0.493 211 L N 2.508 123.702 121.223 -0.049 0.000 2.309 211 L HA 0.565 4.905 4.340 -0.000 0.000 0.282 211 L C -0.001 176.653 176.870 -0.360 0.000 1.036 211 L CA 0.067 54.906 54.840 -0.002 0.000 0.806 211 L CB 0.648 42.773 42.059 0.110 0.000 1.220 211 L HN 0.752 nan 8.230 nan 0.000 0.429 212 H N 0.754 119.901 119.070 0.129 0.000 2.894 212 H HA 0.446 5.002 4.556 -0.000 0.000 0.368 212 H C 0.118 175.479 175.328 0.056 0.000 1.181 212 H CA -0.488 55.609 56.048 0.082 0.000 1.146 212 H CB 2.029 31.827 29.762 0.060 0.000 1.839 212 H HN 0.530 nan 8.280 nan 0.000 0.557 213 S N 0.517 116.328 115.700 0.185 0.000 2.427 213 S HA 0.002 4.472 4.470 -0.000 0.000 0.224 213 S C 0.877 175.608 174.600 0.218 0.000 1.047 213 S CA 0.201 58.516 58.200 0.191 0.000 0.953 213 S CB 0.252 63.553 63.200 0.170 0.000 0.824 213 S HN 0.644 nan 8.310 nan 0.000 0.502 214 S N 0.220 116.017 115.700 0.162 0.000 2.566 214 S HA 0.605 5.075 4.470 -0.000 0.000 0.298 214 S C 0.713 175.333 174.600 0.032 0.000 1.083 214 S CA -0.821 57.461 58.200 0.137 0.000 0.978 214 S CB 1.025 64.294 63.200 0.114 0.000 1.073 214 S HN 0.160 nan 8.310 nan 0.000 0.491 215 I N 1.233 121.803 120.570 0.000 0.000 2.361 215 I HA -0.145 4.025 4.170 -0.000 0.000 0.251 215 I C 2.814 178.883 176.117 -0.081 0.000 1.133 215 I CA 1.396 62.661 61.300 -0.059 0.000 1.413 215 I CB -0.281 37.696 38.000 -0.039 0.000 1.073 215 I HN 0.904 nan 8.210 nan 0.000 0.424 216 E N 1.759 121.937 120.200 -0.037 0.000 2.130 216 E HA -0.291 4.059 4.350 -0.000 0.000 0.196 216 E C 1.831 178.382 176.600 -0.082 0.000 0.998 216 E CA 1.664 58.036 56.400 -0.046 0.000 0.806 216 E CB -0.051 29.643 29.700 -0.010 0.000 0.738 216 E HN 0.572 nan 8.360 nan 0.000 0.459 217 E N -0.333 119.814 120.200 -0.088 0.000 2.209 217 E HA -0.144 4.205 4.350 -0.000 0.000 0.196 217 E C 1.795 178.238 176.600 -0.263 0.000 0.993 217 E CA 1.053 57.374 56.400 -0.131 0.000 0.819 217 E CB 0.206 29.847 29.700 -0.098 0.000 0.745 217 E HN 0.110 nan 8.360 nan 0.000 0.477 218 V N 0.076 119.783 119.914 -0.345 0.000 3.556 218 V HA -0.007 4.113 4.120 -0.000 0.000 0.287 218 V C 1.365 177.243 176.094 -0.360 0.000 1.422 218 V CA 0.085 62.096 62.300 -0.482 0.000 1.038 218 V CB 0.373 31.734 31.823 -0.769 0.000 0.850 218 V HN 0.201 nan 8.190 nan 0.000 0.437 219 M N 1.709 121.169 119.600 -0.233 0.000 2.103 219 M HA -0.214 4.266 4.480 -0.000 0.000 0.255 219 M C 2.047 178.251 176.300 -0.160 0.000 1.074 219 M CA 2.687 57.882 55.300 -0.175 0.000 1.090 219 M CB -0.914 31.616 32.600 -0.116 0.000 1.325 219 M HN 0.349 nan 8.290 nan 0.000 0.403 220 A N -0.870 121.868 122.820 -0.137 0.000 2.019 220 A HA -0.118 4.201 4.320 -0.000 0.000 0.219 220 A C 1.732 179.258 177.584 -0.097 0.000 1.164 220 A CA 1.803 53.778 52.037 -0.102 0.000 0.644 220 A CB -0.555 18.399 19.000 -0.077 0.000 0.805 220 A HN 0.642 nan 8.150 nan 0.000 0.449 221 E N -0.817 119.315 120.200 -0.114 0.000 2.548 221 E HA 0.236 4.586 4.350 -0.000 0.000 0.206 221 E C -0.575 176.016 176.600 -0.016 0.000 1.005 221 E CA -0.103 56.281 56.400 -0.026 0.000 0.951 221 E CB 0.389 30.139 29.700 0.083 0.000 1.035 221 E HN 0.237 nan 8.360 nan 0.000 0.470 222 V N 1.951 121.791 119.914 -0.125 0.000 2.509 222 V HA 0.068 4.188 4.120 -0.000 0.000 0.284 222 V C 0.728 176.776 176.094 -0.075 0.000 1.047 222 V CA 0.035 62.270 62.300 -0.109 0.000 0.952 222 V CB 1.675 33.365 31.823 -0.221 0.000 0.988 222 V HN 0.053 nan 8.190 nan 0.000 0.469 223 D N 3.718 124.103 120.400 -0.025 0.000 2.490 223 D HA 0.197 4.837 4.640 -0.000 0.000 0.244 223 D C 0.023 176.299 176.300 -0.041 0.000 0.979 223 D CA 0.773 54.743 54.000 -0.050 0.000 0.924 223 D CB 0.777 41.550 40.800 -0.046 0.000 1.075 223 D HN 0.234 nan 8.370 nan 0.000 0.488 224 I N 2.044 122.615 120.570 0.003 0.000 2.436 224 I HA 0.214 4.384 4.170 -0.000 0.000 0.289 224 I C -0.711 175.450 176.117 0.073 0.000 1.010 224 I CA -0.793 60.531 61.300 0.039 0.000 1.098 224 I CB 2.201 40.240 38.000 0.064 0.000 1.266 224 I HN -0.115 nan 8.210 nan 0.000 0.434 225 L N 8.498 129.766 121.223 0.076 0.000 2.277 225 L HA 0.377 4.717 4.340 -0.000 0.000 0.284 225 L C -1.304 175.657 176.870 0.150 0.000 1.028 225 L CA -0.403 54.487 54.840 0.083 0.000 0.835 225 L CB 0.679 42.752 42.059 0.024 0.000 1.215 225 L HN 0.409 nan 8.230 nan 0.000 0.425 226 Y N 6.165 126.495 120.300 0.050 0.000 2.454 226 Y HA 0.464 5.014 4.550 -0.000 0.000 0.345 226 Y C -0.051 175.829 175.900 -0.033 0.000 0.970 226 Y CA -0.684 57.438 58.100 0.037 0.000 1.204 226 Y CB 0.653 39.155 38.460 0.071 0.000 1.122 226 Y HN 0.506 nan 8.280 nan 0.000 0.514 227 M N 3.967 123.421 119.600 -0.244 0.000 2.255 227 M HA 0.284 4.764 4.480 -0.000 0.000 0.336 227 M C 0.057 175.968 176.300 -0.648 0.000 1.135 227 M CA 0.059 55.144 55.300 -0.357 0.000 1.145 227 M CB 1.277 33.637 32.600 -0.400 0.000 1.473 227 M HN 0.575 nan 8.290 nan 0.000 0.462 228 T N 0.914 115.206 114.554 -0.436 0.000 2.883 228 T HA 0.431 4.780 4.350 -0.000 0.000 0.296 228 T C -0.736 173.878 174.700 -0.142 0.000 1.117 228 T CA -0.742 61.174 62.100 -0.305 0.000 1.006 228 T CB 2.305 71.153 68.868 -0.032 0.000 1.191 228 T HN 0.620 nan 8.240 nan 0.000 0.508 229 R N 1.881 122.414 120.500 0.055 0.000 2.308 229 R HA 0.516 4.856 4.340 -0.000 0.000 0.305 229 R C -0.841 175.545 176.300 0.142 0.000 1.053 229 R CA -0.364 55.826 56.100 0.150 0.000 0.957 229 R CB 0.665 31.082 30.300 0.194 0.000 1.022 229 R HN 0.412 nan 8.270 nan 0.000 0.461 230 V N 5.401 125.420 119.914 0.175 0.000 2.432 230 V HA 0.064 4.184 4.120 -0.000 0.000 0.271 230 V C 0.163 176.419 176.094 0.270 0.000 1.046 230 V CA -0.237 62.195 62.300 0.220 0.000 0.945 230 V CB 1.274 33.228 31.823 0.218 0.000 0.992 230 V HN 0.724 nan 8.190 nan 0.000 0.471 231 Q N 4.051 123.977 119.800 0.210 0.000 2.369 231 Q HA 0.165 4.505 4.340 -0.000 0.000 0.247 231 Q C 1.107 177.187 176.000 0.134 0.000 1.083 231 Q CA -0.221 55.663 55.803 0.136 0.000 0.905 231 Q CB 0.741 29.530 28.738 0.085 0.000 1.305 231 Q HN 0.625 nan 8.270 nan 0.000 0.465 232 K N 2.472 122.883 120.400 0.019 0.000 2.218 232 K HA -0.239 4.081 4.320 -0.000 0.000 0.205 232 K C 0.611 177.148 176.600 -0.105 0.000 1.046 232 K CA 1.578 57.723 56.287 -0.237 0.000 0.933 232 K CB 0.390 32.468 32.500 -0.703 0.000 0.728 232 K HN 0.485 nan 8.250 nan 0.000 0.454 233 E N -0.044 120.121 120.200 -0.059 0.000 2.338 233 E HA -0.096 4.254 4.350 -0.000 0.000 0.197 233 E C 1.366 177.960 176.600 -0.009 0.000 1.007 233 E CA 0.608 56.982 56.400 -0.042 0.000 0.849 233 E CB 0.107 29.779 29.700 -0.046 0.000 0.774 233 E HN 0.139 nan 8.360 nan 0.000 0.506 234 R N 0.174 120.691 120.500 0.028 0.000 2.313 234 R HA 0.224 4.564 4.340 -0.000 0.000 0.199 234 R C 0.229 176.596 176.300 0.112 0.000 0.958 234 R CA 0.302 56.443 56.100 0.068 0.000 1.047 234 R CB -0.151 30.226 30.300 0.129 0.000 0.955 234 R HN 0.218 nan 8.270 nan 0.000 0.481 235 L N -1.013 120.270 121.223 0.101 0.000 2.403 235 L HA 0.365 4.705 4.340 -0.000 0.000 0.253 235 L C -0.068 176.846 176.870 0.073 0.000 1.045 235 L CA -1.044 53.867 54.840 0.118 0.000 0.845 235 L CB 1.907 44.085 42.059 0.199 0.000 1.447 235 L HN -0.131 nan 8.230 nan 0.000 0.411 236 D N 0.618 121.061 120.400 0.073 0.000 2.341 236 D HA 0.132 4.772 4.640 -0.000 0.000 0.245 236 D C -1.807 174.522 176.300 0.048 0.000 1.106 236 D CA -1.369 52.658 54.000 0.045 0.000 0.905 236 D CB 2.335 43.161 40.800 0.043 0.000 1.202 236 D HN 0.202 nan 8.370 nan 0.000 0.426 237 P HA -0.157 nan 4.420 nan 0.000 0.218 237 P C 0.967 178.301 177.300 0.057 0.000 1.152 237 P CA 1.426 64.530 63.100 0.006 0.000 0.857 237 P CB 0.259 31.950 31.700 -0.014 0.000 0.787 238 S N -1.287 114.443 115.700 0.050 0.000 2.446 238 S HA -0.091 4.379 4.470 -0.000 0.000 0.225 238 S C 1.885 176.524 174.600 0.064 0.000 1.016 238 S CA 0.624 58.854 58.200 0.051 0.000 0.943 238 S CB -0.504 62.715 63.200 0.031 0.000 0.786 238 S HN 0.324 nan 8.310 nan 0.000 0.508 239 E N 0.406 120.654 120.200 0.080 0.000 2.076 239 E HA -0.132 4.218 4.350 -0.000 0.000 0.190 239 E C 1.749 178.406 176.600 0.096 0.000 0.979 239 E CA 0.578 57.023 56.400 0.075 0.000 0.807 239 E CB -0.189 29.559 29.700 0.079 0.000 0.761 239 E HN 0.584 nan 8.360 nan 0.000 0.454 240 Y N 1.146 121.443 120.300 -0.005 0.000 2.014 240 Y HA -0.343 4.207 4.550 -0.000 0.000 0.270 240 Y C 2.255 178.137 175.900 -0.030 0.000 1.145 240 Y CA 2.423 60.517 58.100 -0.010 0.000 1.106 240 Y CB -0.679 37.782 38.460 0.003 0.000 0.968 240 Y HN 0.147 nan 8.280 nan 0.000 0.484 241 A N 0.278 123.224 122.820 0.211 0.000 1.881 241 A HA -0.359 3.960 4.320 -0.000 0.000 0.219 241 A C 1.575 179.147 177.584 -0.019 0.000 1.215 241 A CA 2.107 54.194 52.037 0.085 0.000 0.648 241 A CB -1.341 17.715 19.000 0.094 0.000 0.832 241 A HN 0.660 nan 8.150 nan 0.000 0.455 242 N N -0.268 118.426 118.700 -0.010 0.000 3.245 242 N HA 0.293 5.032 4.740 -0.000 0.000 0.296 242 N C -0.189 175.274 175.510 -0.078 0.000 1.254 242 N CA -0.162 52.866 53.050 -0.037 0.000 1.190 242 N CB 0.163 38.642 38.487 -0.014 0.000 1.460 242 N HN 0.046 nan 8.380 nan 0.000 0.538 243 V N 2.309 122.135 119.914 -0.146 0.000 3.337 243 V HA 0.066 4.186 4.120 -0.000 0.000 0.343 243 V C 1.348 177.324 176.094 -0.197 0.000 1.302 243 V CA 0.131 62.298 62.300 -0.221 0.000 1.268 243 V CB -1.275 30.318 31.823 -0.384 0.000 1.185 243 V HN 0.735 nan 8.190 nan 0.000 0.447 244 K N -0.081 120.249 120.400 -0.116 0.000 4.104 244 K HA -0.383 3.937 4.320 -0.000 0.000 0.367 244 K C 1.119 177.671 176.600 -0.079 0.000 0.615 244 K CA 1.757 57.996 56.287 -0.079 0.000 1.598 244 K CB -1.079 31.385 32.500 -0.061 0.000 1.261 244 K HN 0.607 nan 8.250 nan 0.000 0.503 245 A N -0.871 121.879 122.820 -0.117 0.000 2.574 245 A HA 0.219 4.538 4.320 -0.000 0.000 0.170 245 A C -0.325 177.181 177.584 -0.130 0.000 1.617 245 A CA 0.672 52.652 52.037 -0.095 0.000 1.189 245 A CB 0.873 19.840 19.000 -0.055 0.000 1.496 245 A HN 0.299 nan 8.150 nan 0.000 0.505 246 Q N -2.488 117.160 119.800 -0.253 0.000 0.271 246 Q HA -0.108 4.231 4.340 -0.000 0.000 0.244 246 Q C -1.350 174.478 176.000 -0.287 0.000 1.092 246 Q CA 0.669 56.269 55.803 -0.338 0.000 0.231 246 Q CB -1.215 27.410 28.738 -0.189 0.000 5.629 246 Q HN 0.558 nan 8.270 nan 0.000 0.288 247 F N 0.833 120.740 119.950 -0.072 0.000 2.893 247 F HA 0.340 4.867 4.527 -0.000 0.000 0.340 247 F C 0.526 176.302 175.800 -0.039 0.000 1.300 247 F CA -0.558 57.415 58.000 -0.044 0.000 1.227 247 F CB 0.582 39.559 39.000 -0.039 0.000 1.044 247 F HN 0.251 nan 8.300 nan 0.000 0.512 248 V N -0.238 119.747 119.914 0.118 0.000 2.617 248 V HA 0.652 4.772 4.120 -0.000 0.000 0.298 248 V C -0.468 175.664 176.094 0.064 0.000 1.048 248 V CA -0.979 61.363 62.300 0.070 0.000 0.964 248 V CB 2.199 34.044 31.823 0.036 0.000 1.004 248 V HN 0.138 nan 8.190 nan 0.000 0.466 249 L N 4.669 125.922 121.223 0.049 0.000 2.307 249 L HA 0.708 5.048 4.340 -0.000 0.000 0.282 249 L C 0.065 176.963 176.870 0.046 0.000 1.051 249 L CA -0.063 54.803 54.840 0.044 0.000 0.804 249 L CB 1.045 43.128 42.059 0.039 0.000 1.197 249 L HN 0.855 nan 8.230 nan 0.000 0.431 250 R N 3.419 123.945 120.500 0.043 0.000 2.725 250 R HA 0.556 4.896 4.340 -0.000 0.000 0.277 250 R C 0.460 176.790 176.300 0.051 0.000 0.987 250 R CA -0.254 55.871 56.100 0.041 0.000 0.901 250 R CB 1.742 32.051 30.300 0.015 0.000 1.207 250 R HN 0.782 nan 8.270 nan 0.000 0.463 251 A N 1.190 124.056 122.820 0.076 0.000 2.024 251 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 251 A C 1.772 179.400 177.584 0.074 0.000 1.164 251 A CA 2.112 54.227 52.037 0.131 0.000 0.643 251 A CB -0.423 18.681 19.000 0.174 0.000 0.806 251 A HN 0.784 nan 8.150 nan 0.000 0.451 252 S N 0.849 116.468 115.700 -0.135 0.000 2.383 252 S HA -0.189 4.281 4.470 -0.000 0.000 0.229 252 S C 1.335 175.779 174.600 -0.260 0.000 1.030 252 S CA 1.348 59.257 58.200 -0.485 0.000 1.002 252 S CB -0.528 62.493 63.200 -0.298 0.000 0.829 252 S HN 0.600 nan 8.310 nan 0.000 0.467 253 D N 1.984 122.341 120.400 -0.071 0.000 2.178 253 D HA -0.002 4.637 4.640 -0.000 0.000 0.201 253 D C 1.564 177.879 176.300 0.024 0.000 0.980 253 D CA 0.743 54.732 54.000 -0.019 0.000 0.842 253 D CB -0.376 40.424 40.800 -0.001 0.000 0.948 253 D HN 0.398 nan 8.370 nan 0.000 0.472 254 L N 0.169 121.445 121.223 0.089 0.000 2.599 254 L HA 0.008 4.348 4.340 -0.000 0.000 0.230 254 L C 0.326 177.302 176.870 0.177 0.000 1.141 254 L CA 0.166 55.062 54.840 0.094 0.000 0.877 254 L CB -0.334 41.804 42.059 0.132 0.000 1.009 254 L HN -0.092 nan 8.230 nan 0.000 0.447 255 H N 1.216 120.300 119.070 0.023 0.000 3.220 255 H HA 0.145 4.700 4.556 -0.000 0.000 0.225 255 H C 0.785 176.118 175.328 0.009 0.000 1.869 255 H CA -0.044 56.023 56.048 0.030 0.000 1.428 255 H CB -0.446 29.331 29.762 0.026 0.000 1.792 255 H HN 0.287 nan 8.280 nan 0.000 0.595 256 N N -0.681 118.070 118.700 0.086 0.000 2.476 256 N HA -0.084 4.656 4.740 -0.000 0.000 0.324 256 N C 0.080 175.576 175.510 -0.023 0.000 1.114 256 N CA 0.459 53.523 53.050 0.024 0.000 1.978 256 N CB -0.259 38.235 38.487 0.011 0.000 2.208 256 N HN 0.350 nan 8.380 nan 0.000 1.160 257 A N 2.393 125.174 122.820 -0.065 0.000 2.425 257 A HA 0.353 4.673 4.320 -0.000 0.000 0.242 257 A C 0.185 177.714 177.584 -0.092 0.000 1.077 257 A CA 0.249 52.195 52.037 -0.151 0.000 0.781 257 A CB 0.230 19.015 19.000 -0.359 0.000 1.020 257 A HN 0.290 nan 8.150 nan 0.000 0.494 258 K N 0.930 121.275 120.400 -0.092 0.000 2.397 258 K HA 0.240 4.560 4.320 -0.000 0.000 0.265 258 K C 1.483 178.105 176.600 0.036 0.000 0.982 258 K CA 0.342 56.604 56.287 -0.042 0.000 0.931 258 K CB 0.303 32.763 32.500 -0.067 0.000 0.943 258 K HN 0.732 nan 8.250 nan 0.000 0.501 259 A N 2.794 125.641 122.820 0.046 0.000 1.903 259 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 259 A C 1.623 179.238 177.584 0.051 0.000 1.191 259 A CA 2.215 54.289 52.037 0.062 0.000 0.638 259 A CB -0.836 18.158 19.000 -0.011 0.000 0.823 259 A HN 0.980 nan 8.150 nan 0.000 0.451 260 N N -0.983 117.706 118.700 -0.019 0.000 2.571 260 N HA -0.041 4.699 4.740 -0.000 0.000 0.189 260 N C 0.700 176.173 175.510 -0.062 0.000 1.154 260 N CA 0.257 53.267 53.050 -0.068 0.000 0.907 260 N CB -0.230 38.197 38.487 -0.099 0.000 0.977 260 N HN 0.462 nan 8.380 nan 0.000 0.449 261 M N 1.742 121.331 119.600 -0.018 0.000 2.228 261 M HA 0.127 4.606 4.480 -0.000 0.000 0.351 261 M C -0.800 175.479 176.300 -0.035 0.000 1.233 261 M CA 0.410 55.651 55.300 -0.098 0.000 1.129 261 M CB 0.691 33.139 32.600 -0.253 0.000 1.604 261 M HN -0.096 nan 8.290 nan 0.000 0.457 262 K N 4.427 124.790 120.400 -0.062 0.000 2.443 262 K HA 0.462 4.781 4.320 -0.000 0.000 0.252 262 K C -1.432 175.203 176.600 0.059 0.000 0.933 262 K CA -0.649 55.624 56.287 -0.024 0.000 0.792 262 K CB 2.113 34.511 32.500 -0.171 0.000 1.185 262 K HN 0.532 nan 8.250 nan 0.000 0.425 263 V N 4.505 124.504 119.914 0.142 0.000 2.406 263 V HA 0.258 4.378 4.120 -0.000 0.000 0.272 263 V C 0.030 176.278 176.094 0.257 0.000 1.043 263 V CA -0.701 61.706 62.300 0.179 0.000 0.915 263 V CB 0.720 32.683 31.823 0.234 0.000 0.988 263 V HN 0.477 nan 8.190 nan 0.000 0.466 264 L N 4.551 125.880 121.223 0.177 0.000 2.313 264 L HA 0.751 5.091 4.340 -0.000 0.000 0.268 264 L C -0.270 176.559 176.870 -0.067 0.000 1.010 264 L CA -0.324 54.593 54.840 0.129 0.000 0.814 264 L CB 1.479 43.628 42.059 0.150 0.000 1.304 264 L HN 0.682 nan 8.230 nan 0.000 0.441 265 H N 1.712 120.638 119.070 -0.239 0.000 3.151 265 H HA 0.232 4.787 4.556 -0.000 0.000 0.333 265 H C -2.495 172.694 175.328 -0.232 0.000 1.093 265 H CA -1.156 54.677 56.048 -0.357 0.000 1.342 265 H CB 2.523 32.106 29.762 -0.298 0.000 1.983 265 H HN 0.300 nan 8.280 nan 0.000 0.503 266 P HA -0.012 nan 4.420 nan 0.000 0.226 266 P C -0.064 177.309 177.300 0.122 0.000 1.153 266 P CA 0.429 63.619 63.100 0.150 0.000 0.777 266 P CB 1.062 32.866 31.700 0.173 0.000 0.794 267 L N -2.789 118.443 121.223 0.016 0.000 0.586 267 L HA -0.134 4.206 4.340 -0.000 0.000 0.356 267 L C -2.239 174.611 176.870 -0.032 0.000 1.004 267 L CA -0.858 53.861 54.840 -0.203 0.000 1.223 267 L CB -1.991 40.014 42.059 -0.090 0.000 0.012 267 L HN 0.031 nan 8.230 nan 0.000 0.092 268 P HA 0.213 nan 4.420 nan 0.000 0.272 268 P C -1.068 176.070 177.300 -0.270 0.000 1.223 268 P CA -0.313 62.721 63.100 -0.110 0.000 0.784 268 P CB 0.637 32.322 31.700 -0.026 0.000 0.923 269 R N 2.657 122.949 120.500 -0.347 0.000 2.387 269 R HA 0.426 4.766 4.340 -0.000 0.000 0.314 269 R C -0.897 175.331 176.300 -0.120 0.000 0.958 269 R CA -0.413 55.463 56.100 -0.373 0.000 0.846 269 R CB 0.670 30.622 30.300 -0.580 0.000 1.147 269 R HN 0.291 nan 8.270 nan 0.000 0.447 270 V N 3.455 123.349 119.914 -0.034 0.000 6.997 270 V HA 0.059 4.179 4.120 -0.000 0.000 0.226 270 V C 1.527 177.639 176.094 0.030 0.000 1.640 270 V CA 0.721 63.028 62.300 0.013 0.000 0.738 270 V CB -0.235 31.612 31.823 0.041 0.000 1.794 270 V HN 0.881 nan 8.190 nan 0.000 0.334 271 D N 1.206 121.646 120.400 0.067 0.000 2.271 271 D HA -0.255 4.385 4.640 -0.000 0.000 0.207 271 D C 1.573 177.912 176.300 0.065 0.000 0.983 271 D CA 1.528 55.574 54.000 0.077 0.000 0.878 271 D CB -0.272 40.605 40.800 0.128 0.000 0.920 271 D HN 0.708 nan 8.370 nan 0.000 0.479 272 E N 0.862 121.105 120.200 0.072 0.000 2.299 272 E HA -0.042 4.307 4.350 -0.000 0.000 0.193 272 E C 0.690 177.311 176.600 0.036 0.000 0.998 272 E CA 0.349 56.787 56.400 0.064 0.000 0.851 272 E CB 0.117 29.870 29.700 0.089 0.000 0.795 272 E HN 0.434 nan 8.360 nan 0.000 0.492 273 I N 1.728 122.297 120.570 -0.001 0.000 2.418 273 I HA 0.356 4.526 4.170 -0.000 0.000 0.287 273 I C -0.218 175.897 176.117 -0.004 0.000 1.008 273 I CA -0.996 60.288 61.300 -0.027 0.000 1.104 273 I CB 1.829 39.731 38.000 -0.162 0.000 1.264 273 I HN -0.021 nan 8.210 nan 0.000 0.438 274 A N 4.197 127.038 122.820 0.035 0.000 2.371 274 A HA 0.270 4.590 4.320 -0.000 0.000 0.257 274 A C 1.330 178.962 177.584 0.080 0.000 1.089 274 A CA -0.104 51.963 52.037 0.051 0.000 0.794 274 A CB 0.406 19.437 19.000 0.051 0.000 1.029 274 A HN 0.824 nan 8.150 nan 0.000 0.488 275 T N 1.066 115.670 114.554 0.084 0.000 2.714 275 T HA -0.230 4.120 4.350 -0.000 0.000 0.268 275 T C 1.354 176.125 174.700 0.118 0.000 1.036 275 T CA 2.475 64.640 62.100 0.108 0.000 1.148 275 T CB -0.479 68.438 68.868 0.083 0.000 0.856 275 T HN 0.936 nan 8.240 nan 0.000 0.462 276 D N 0.828 121.288 120.400 0.100 0.000 2.312 276 D HA -0.034 4.606 4.640 -0.000 0.000 0.211 276 D C 1.798 178.175 176.300 0.130 0.000 0.964 276 D CA 0.376 54.439 54.000 0.104 0.000 0.877 276 D CB -0.772 40.080 40.800 0.087 0.000 0.924 276 D HN 0.348 nan 8.370 nan 0.000 0.515 277 V N 1.032 121.037 119.914 0.150 0.000 2.759 277 V HA -0.179 3.941 4.120 -0.000 0.000 0.256 277 V C 1.529 177.743 176.094 0.201 0.000 1.080 277 V CA 1.664 64.076 62.300 0.187 0.000 1.101 277 V CB -0.548 31.402 31.823 0.212 0.000 0.698 277 V HN 0.049 nan 8.190 nan 0.000 0.477 278 D N 0.540 121.063 120.400 0.206 0.000 2.178 278 D HA -0.145 4.495 4.640 -0.000 0.000 0.201 278 D C 2.105 178.467 176.300 0.104 0.000 0.980 278 D CA 1.055 55.159 54.000 0.173 0.000 0.842 278 D CB -0.204 40.727 40.800 0.218 0.000 0.948 278 D HN 0.335 nan 8.370 nan 0.000 0.472 279 K N -0.223 120.236 120.400 0.098 0.000 2.418 279 K HA 0.100 4.419 4.320 -0.000 0.000 0.195 279 K C 0.401 177.033 176.600 0.053 0.000 1.035 279 K CA 0.261 56.588 56.287 0.067 0.000 1.003 279 K CB 0.073 32.611 32.500 0.063 0.000 0.793 279 K HN -0.014 nan 8.250 nan 0.000 0.494 280 T N 3.076 117.675 114.554 0.074 0.000 2.901 280 T HA 0.034 4.384 4.350 -0.000 0.000 0.301 280 T C -1.744 172.963 174.700 0.011 0.000 1.012 280 T CA -1.193 60.940 62.100 0.054 0.000 1.135 280 T CB 1.015 69.967 68.868 0.141 0.000 0.936 280 T HN 0.094 nan 8.240 nan 0.000 0.539 281 P HA -0.079 nan 4.420 nan 0.000 0.236 281 P C 0.443 177.719 177.300 -0.041 0.000 1.172 281 P CA 1.084 64.137 63.100 -0.078 0.000 0.759 281 P CB 0.021 31.615 31.700 -0.177 0.000 0.843 282 H N -0.514 118.600 119.070 0.074 0.000 2.563 282 H HA 0.335 4.891 4.556 -0.000 0.000 0.264 282 H C 0.977 176.380 175.328 0.126 0.000 0.957 282 H CA -0.202 55.876 56.048 0.051 0.000 1.173 282 H CB 0.194 29.977 29.762 0.035 0.000 1.420 282 H HN 0.106 nan 8.280 nan 0.000 0.551 283 A N 0.517 123.464 122.820 0.212 0.000 2.451 283 A HA -0.005 4.315 4.320 -0.000 0.000 0.266 283 A C -0.008 177.590 177.584 0.025 0.000 1.119 283 A CA -0.104 51.944 52.037 0.019 0.000 0.786 283 A CB -0.107 18.817 19.000 -0.127 0.000 1.061 283 A HN 0.741 nan 8.150 nan 0.000 0.503 284 W N 3.182 124.231 121.300 -0.418 0.000 2.036 284 W HA 0.088 4.748 4.660 -0.000 0.000 0.298 284 W C 0.080 176.402 176.519 -0.328 0.000 0.885 284 W CA -0.045 57.123 57.345 -0.296 0.000 1.488 284 W CB 0.360 29.761 29.460 -0.100 0.000 1.079 284 W HN 1.098 nan 8.180 nan 0.000 0.506 285 Y N -1.999 118.203 120.300 -0.163 0.000 2.314 285 Y HA -0.087 4.463 4.550 -0.000 0.000 0.293 285 Y C 1.838 177.526 175.900 -0.353 0.000 1.129 285 Y CA 0.913 58.856 58.100 -0.263 0.000 1.201 285 Y CB -1.433 36.807 38.460 -0.366 0.000 0.999 285 Y HN -0.250 nan 8.280 nan 0.000 0.541 286 F N 0.901 120.723 119.950 -0.213 0.000 2.206 286 F HA -0.080 4.447 4.527 -0.000 0.000 0.298 286 F C 2.105 177.770 175.800 -0.225 0.000 1.090 286 F CA 0.689 58.596 58.000 -0.156 0.000 1.323 286 F CB -0.872 38.018 39.000 -0.184 0.000 1.028 286 F HN 0.059 nan 8.300 nan 0.000 0.492 287 Q N -0.034 119.574 119.800 -0.321 0.000 2.172 287 Q HA -0.176 4.164 4.340 -0.000 0.000 0.200 287 Q C 2.168 178.073 176.000 -0.159 0.000 0.964 287 Q CA 1.209 56.751 55.803 -0.435 0.000 0.855 287 Q CB -0.563 27.415 28.738 -1.266 0.000 0.918 287 Q HN 0.512 nan 8.270 nan 0.000 0.444 288 Q N 0.240 119.993 119.800 -0.079 0.000 2.061 288 Q HA -0.207 4.132 4.340 -0.000 0.000 0.204 288 Q C 1.906 177.975 176.000 0.114 0.000 0.984 288 Q CA 1.633 57.506 55.803 0.117 0.000 0.846 288 Q CB -0.226 28.605 28.738 0.155 0.000 0.902 288 Q HN 0.415 nan 8.270 nan 0.000 0.421 289 A N 0.480 123.356 122.820 0.093 0.000 1.908 289 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 289 A C 2.273 179.894 177.584 0.061 0.000 1.181 289 A CA 1.715 53.811 52.037 0.098 0.000 0.627 289 A CB -1.331 17.759 19.000 0.150 0.000 0.818 289 A HN 0.619 nan 8.150 nan 0.000 0.445 290 G N -0.778 108.057 108.800 0.059 0.000 2.509 290 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.218 290 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.218 290 G C 1.236 176.185 174.900 0.080 0.000 1.124 290 G CA 0.856 45.978 45.100 0.036 0.000 0.776 290 G HN 0.723 nan 8.290 nan 0.000 0.547 291 N N 0.260 119.094 118.700 0.223 0.000 2.467 291 N HA 0.018 4.758 4.740 -0.000 0.000 0.184 291 N C 2.267 177.920 175.510 0.237 0.000 1.106 291 N CA 0.216 53.541 53.050 0.459 0.000 0.892 291 N CB 0.102 38.941 38.487 0.587 0.000 0.969 291 N HN 0.311 nan 8.380 nan 0.000 0.454 292 G N 1.357 110.194 108.800 0.062 0.000 2.448 292 G HA2 -0.172 3.787 3.960 -0.000 0.000 0.219 292 G HA3 -0.172 3.787 3.960 -0.000 0.000 0.219 292 G C 1.426 176.204 174.900 -0.204 0.000 1.127 292 G CA 0.266 45.334 45.100 -0.054 0.000 0.766 292 G HN 0.224 nan 8.290 nan 0.000 0.552 293 I N -0.265 120.101 120.570 -0.339 0.000 2.315 293 I HA -0.100 4.069 4.170 -0.000 0.000 0.248 293 I C 2.277 178.053 176.117 -0.568 0.000 1.117 293 I CA 0.910 61.896 61.300 -0.523 0.000 1.404 293 I CB -0.217 37.342 38.000 -0.735 0.000 1.071 293 I HN 0.098 nan 8.210 nan 0.000 0.419 294 F N 0.856 120.772 119.950 -0.057 0.000 2.149 294 F HA -0.012 4.515 4.527 -0.000 0.000 0.294 294 F C 2.668 178.320 175.800 -0.246 0.000 1.095 294 F CA 0.988 58.903 58.000 -0.141 0.000 1.276 294 F CB -1.235 37.677 39.000 -0.147 0.000 1.023 294 F HN -0.054 nan 8.300 nan 0.000 0.480 295 A N 0.082 122.818 122.820 -0.140 0.000 1.908 295 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 295 A C 2.240 179.743 177.584 -0.135 0.000 1.181 295 A CA 1.746 53.685 52.037 -0.163 0.000 0.627 295 A CB -0.621 18.327 19.000 -0.087 0.000 0.818 295 A HN 0.188 nan 8.150 nan 0.000 0.445 296 R N -0.218 120.162 120.500 -0.199 0.000 2.070 296 R HA -0.106 4.234 4.340 -0.000 0.000 0.233 296 R C 2.462 178.704 176.300 -0.096 0.000 1.137 296 R CA 1.987 57.937 56.100 -0.250 0.000 0.945 296 R CB -0.598 29.434 30.300 -0.445 0.000 0.845 296 R HN 0.741 nan 8.270 nan 0.000 0.430 297 Q N -0.654 119.096 119.800 -0.084 0.000 2.061 297 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 297 Q C 2.125 178.130 176.000 0.008 0.000 0.984 297 Q CA 1.655 57.450 55.803 -0.014 0.000 0.846 297 Q CB -0.301 28.440 28.738 0.004 0.000 0.902 297 Q HN 0.408 nan 8.270 nan 0.000 0.421 298 A N 1.006 123.819 122.820 -0.011 0.000 1.884 298 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 298 A C 2.062 179.658 177.584 0.020 0.000 1.197 298 A CA 1.602 53.635 52.037 -0.007 0.000 0.637 298 A CB -0.831 18.138 19.000 -0.051 0.000 0.827 298 A HN 0.311 nan 8.150 nan 0.000 0.450 299 L N -0.504 120.732 121.223 0.022 0.000 1.976 299 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 299 L C 2.533 179.446 176.870 0.073 0.000 1.071 299 L CA 1.863 56.736 54.840 0.055 0.000 0.746 299 L CB -0.579 41.521 42.059 0.068 0.000 0.890 299 L HN 0.447 nan 8.230 nan 0.000 0.432 300 L N -1.119 120.155 121.223 0.085 0.000 2.079 300 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 300 L C 2.569 179.481 176.870 0.070 0.000 1.081 300 L CA 1.236 56.128 54.840 0.087 0.000 0.752 300 L CB -0.874 41.241 42.059 0.094 0.000 0.896 300 L HN 0.381 nan 8.230 nan 0.000 0.433 301 A N 0.160 123.017 122.820 0.062 0.000 1.855 301 A HA -0.130 4.190 4.320 -0.000 0.000 0.215 301 A C 2.220 179.853 177.584 0.080 0.000 1.191 301 A CA 1.315 53.389 52.037 0.062 0.000 0.613 301 A CB -0.717 18.312 19.000 0.048 0.000 0.829 301 A HN 0.328 nan 8.150 nan 0.000 0.442 302 L N -0.617 120.653 121.223 0.077 0.000 2.083 302 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 302 L C 2.497 179.455 176.870 0.146 0.000 1.083 302 L CA 0.897 55.797 54.840 0.100 0.000 0.752 302 L CB -0.504 41.602 42.059 0.078 0.000 0.899 302 L HN 0.244 nan 8.230 nan 0.000 0.433 303 V N -0.036 119.935 119.914 0.096 0.000 2.323 303 V HA -0.219 3.901 4.120 -0.000 0.000 0.244 303 V C 2.118 178.236 176.094 0.040 0.000 1.041 303 V CA 1.569 63.889 62.300 0.035 0.000 1.025 303 V CB -0.128 31.694 31.823 -0.001 0.000 0.656 303 V HN 0.349 nan 8.190 nan 0.000 0.451 304 L N -0.648 120.633 121.223 0.097 0.000 2.509 304 L HA 0.150 4.490 4.340 -0.000 0.000 0.222 304 L C 0.928 177.981 176.870 0.305 0.000 1.123 304 L CA 0.448 55.371 54.840 0.138 0.000 0.856 304 L CB -0.118 41.991 42.059 0.083 0.000 0.985 304 L HN 0.276 nan 8.230 nan 0.000 0.456 305 N N 0.449 119.318 118.700 0.282 0.000 2.443 305 N HA 0.130 4.870 4.740 -0.000 0.000 0.269 305 N C 0.571 176.058 175.510 -0.039 0.000 0.985 305 N CA -0.189 52.941 53.050 0.133 0.000 0.921 305 N CB 1.670 40.199 38.487 0.070 0.000 1.195 305 N HN 0.044 nan 8.380 nan 0.000 0.492 306 R N 1.788 122.047 120.500 -0.401 0.000 2.120 306 R HA -0.122 4.218 4.340 -0.000 0.000 0.234 306 R C -0.772 175.307 176.300 -0.369 0.000 1.123 306 R CA 1.505 57.099 56.100 -0.843 0.000 0.975 306 R CB 0.139 29.954 30.300 -0.809 0.000 0.866 306 R HN 0.624 nan 8.270 nan 0.000 0.446 307 D N -0.557 119.730 120.400 -0.189 0.000 2.616 307 D HA 0.233 4.873 4.640 -0.000 0.000 0.238 307 D C -1.323 174.943 176.300 -0.058 0.000 1.354 307 D CA -0.284 53.654 54.000 -0.103 0.000 0.970 307 D CB 1.485 42.233 40.800 -0.087 0.000 1.369 307 D HN -0.056 nan 8.370 nan 0.000 0.585 308 L N 1.808 123.014 121.223 -0.029 0.000 2.272 308 L HA 0.605 4.945 4.340 -0.000 0.000 0.289 308 L C -0.584 176.282 176.870 -0.005 0.000 1.032 308 L CA -1.099 53.736 54.840 -0.008 0.000 0.810 308 L CB 1.395 43.459 42.059 0.009 0.000 1.205 308 L HN 0.445 nan 8.230 nan 0.000 0.422 309 V N 4.319 124.230 119.914 -0.005 0.000 2.380 309 V HA 0.650 4.770 4.120 -0.000 0.000 0.286 309 V C -0.429 175.666 176.094 0.002 0.000 1.015 309 V CA -0.589 61.710 62.300 -0.002 0.000 0.834 309 V CB 1.112 32.932 31.823 -0.005 0.000 1.009 309 V HN 0.680 nan 8.190 nan 0.000 0.428 310 L N 0.000 121.227 121.223 0.006 0.000 2.949 310 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 310 L CA 0.000 54.845 54.840 0.009 0.000 0.813 310 L CB 0.000 42.066 42.059 0.012 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502