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 3b2s_1_A DATA FIRST_RESID 2 DATA SEQUENCE AFKIQLDTLG QLPGLLSIYT QISLLYPVSD SSQYPTIVST FEQGLKRFSE DATA SEQUENCE AVPWVAGQVK AEGISEGNTG TSFIVPFEDV PRVVVKDLRD DPSAPTIEGM DATA SEQUENCE RKAGYPMAMF DENIIAPRKT LPIGPGTGXX DPKPVILLQL NFIKGGLILT DATA SEQUENCE VNGQHGAMDM VGQDAVIRLL SKACRNDPFT EEEMTAMNLD RKTIVPYLEN DATA SEQUENCE YTIGPEVDHQ IVKADVAGGD AVLTPVSASW AFFTFSPKAM SELKDAATKT DATA SEQUENCE LDASTKFVST DDALSAFIWK SASRVRLERI DGSAPTEFCR AVDARPAMGV DATA SEQUENCE SNNYPGLLQN MTYHNSTIGE IANESLGATA SRLRSELDPA SMRQRTRGLA DATA SEQUENCE TYLHNNPDKS NVSLTADADP STSVMLSSWA KVGLWDYDFG LGLGKPETVR DATA SEQUENCE RPIFEPVESL MYFMPKKPDG EFCAALSLRD EDMDRLKADK EWTKYAQYVG 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.622 177.584 0.063 0.000 1.274 2 A CA 0.000 51.969 52.037 -0.113 0.000 0.836 2 A CB 0.000 18.931 19.000 -0.115 0.000 0.831 3 F N -0.686 119.306 119.950 0.069 0.000 2.641 3 F HA 0.851 5.380 4.527 0.002 0.000 0.308 3 F C -0.646 175.195 175.800 0.068 0.000 1.105 3 F CA -0.833 57.217 58.000 0.084 0.000 0.964 3 F CB 2.134 41.217 39.000 0.137 0.000 1.294 3 F HN 0.570 nan 8.300 nan 0.000 0.442 4 K N 3.696 124.247 120.400 0.252 0.000 2.803 4 K HA 0.550 4.871 4.320 0.002 0.000 0.229 4 K C -2.071 174.707 176.600 0.297 0.000 1.084 4 K CA -0.266 56.131 56.287 0.183 0.000 1.063 4 K CB 0.797 33.279 32.500 -0.030 0.000 1.254 4 K HN 0.829 nan 8.250 nan 0.000 0.551 5 I N 3.422 124.183 120.570 0.318 0.000 2.306 5 I HA 0.151 4.322 4.170 0.002 0.000 0.288 5 I C 0.275 176.483 176.117 0.153 0.000 1.036 5 I CA -0.680 60.719 61.300 0.164 0.000 1.221 5 I CB 1.466 39.425 38.000 -0.069 0.000 1.385 5 I HN 0.511 nan 8.210 nan 0.000 0.472 6 Q N 6.107 125.978 119.800 0.119 0.000 2.300 6 Q HA 0.192 4.534 4.340 0.002 0.000 0.280 6 Q C -0.448 175.409 176.000 -0.239 0.000 1.033 6 Q CA -0.204 55.401 55.803 -0.330 0.000 0.903 6 Q CB 0.757 29.316 28.738 -0.298 0.000 1.195 6 Q HN 0.560 nan 8.270 nan 0.000 0.386 7 L N 3.125 124.173 121.223 -0.291 0.000 2.482 7 L HA 0.009 4.350 4.340 0.002 0.000 0.273 7 L C 0.460 177.260 176.870 -0.118 0.000 1.228 7 L CA -0.171 54.562 54.840 -0.178 0.000 0.827 7 L CB 0.139 42.106 42.059 -0.153 0.000 1.099 7 L HN 0.720 nan 8.230 nan 0.000 0.494 8 D N 1.172 121.540 120.400 -0.054 0.000 2.629 8 D HA -0.092 4.549 4.640 0.002 0.000 0.228 8 D C 1.179 177.480 176.300 0.002 0.000 1.127 8 D CA 0.373 54.375 54.000 0.004 0.000 0.855 8 D CB 0.888 41.721 40.800 0.055 0.000 1.180 8 D HN 0.627 nan 8.370 nan 0.000 0.484 9 T N 2.754 117.333 114.554 0.042 0.000 2.699 9 T HA -0.175 4.176 4.350 0.002 0.000 0.268 9 T C 2.115 176.855 174.700 0.068 0.000 1.036 9 T CA 0.895 63.045 62.100 0.084 0.000 1.147 9 T CB -0.073 68.919 68.868 0.206 0.000 0.862 9 T HN 0.364 nan 8.240 nan 0.000 0.446 10 L N 0.592 121.857 121.223 0.069 0.000 2.187 10 L HA -0.020 4.321 4.340 0.002 0.000 0.213 10 L C 2.796 179.685 176.870 0.033 0.000 1.100 10 L CA 1.174 56.051 54.840 0.061 0.000 0.765 10 L CB -0.726 41.374 42.059 0.068 0.000 0.904 10 L HN 0.348 nan 8.230 nan 0.000 0.437 11 G N -1.355 107.456 108.800 0.018 0.000 2.848 11 G HA2 -0.107 3.854 3.960 0.002 0.000 0.208 11 G HA3 -0.107 3.854 3.960 0.002 0.000 0.208 11 G C 1.330 176.212 174.900 -0.029 0.000 1.152 11 G CA -0.110 44.986 45.100 -0.007 0.000 0.789 11 G HN 0.286 nan 8.290 nan 0.000 0.531 12 Q N -0.050 119.738 119.800 -0.021 0.000 2.403 12 Q HA 0.197 4.539 4.340 0.002 0.000 0.203 12 Q C 0.733 176.727 176.000 -0.011 0.000 0.932 12 Q CA -0.140 55.647 55.803 -0.027 0.000 0.945 12 Q CB 0.253 28.975 28.738 -0.027 0.000 1.045 12 Q HN 0.421 nan 8.270 nan 0.000 0.511 13 L N 2.804 124.024 121.223 -0.005 0.000 2.584 13 L HA -0.037 4.305 4.340 0.002 0.000 0.272 13 L C -1.254 175.605 176.870 -0.019 0.000 1.195 13 L CA -0.887 53.951 54.840 -0.003 0.000 0.920 13 L CB 0.192 42.245 42.059 -0.008 0.000 1.173 13 L HN -0.076 nan 8.230 nan 0.000 0.489 14 P HA -0.165 nan 4.420 nan 0.000 0.216 14 P C 1.400 178.692 177.300 -0.013 0.000 1.150 14 P CA 1.304 64.401 63.100 -0.005 0.000 0.843 14 P CB 0.219 31.924 31.700 0.008 0.000 0.787 15 G N -1.112 107.678 108.800 -0.018 0.000 2.484 15 G HA2 -0.147 3.814 3.960 0.002 0.000 0.218 15 G HA3 -0.147 3.814 3.960 0.002 0.000 0.218 15 G C 1.353 176.208 174.900 -0.074 0.000 1.130 15 G CA 0.360 45.446 45.100 -0.024 0.000 0.784 15 G HN 0.237 nan 8.290 nan 0.000 0.543 16 L N -0.436 120.714 121.223 -0.122 0.000 2.202 16 L HA 0.233 4.574 4.340 0.002 0.000 0.205 16 L C 2.621 179.427 176.870 -0.107 0.000 1.083 16 L CA 0.123 54.834 54.840 -0.214 0.000 0.790 16 L CB -0.325 41.574 42.059 -0.267 0.000 0.942 16 L HN 0.113 nan 8.230 nan 0.000 0.452 17 L N 0.174 121.353 121.223 -0.073 0.000 2.349 17 L HA -0.162 4.179 4.340 0.002 0.000 0.220 17 L C 2.281 179.118 176.870 -0.056 0.000 1.130 17 L CA 1.245 56.048 54.840 -0.062 0.000 0.791 17 L CB -0.345 41.690 42.059 -0.040 0.000 0.918 17 L HN 0.370 nan 8.230 nan 0.000 0.444 18 S N -1.042 114.637 115.700 -0.034 0.000 2.524 18 S HA 0.268 4.740 4.470 0.002 0.000 0.215 18 S C 0.520 175.135 174.600 0.024 0.000 0.986 18 S CA -0.602 57.600 58.200 0.004 0.000 0.911 18 S CB -0.187 63.028 63.200 0.024 0.000 0.805 18 S HN 0.376 nan 8.310 nan 0.000 0.501 19 I N -2.445 118.116 120.570 -0.016 0.000 2.846 19 I HA 0.739 4.910 4.170 0.002 0.000 0.307 19 I C -1.623 174.445 176.117 -0.081 0.000 1.053 19 I CA -1.621 59.699 61.300 0.032 0.000 1.050 19 I CB 1.397 39.438 38.000 0.069 0.000 1.239 19 I HN -0.140 nan 8.210 nan 0.000 0.439 20 Y N 1.380 121.680 120.300 -0.000 0.000 2.352 20 Y HA 0.445 4.996 4.550 0.002 0.000 0.339 20 Y C 0.161 176.015 175.900 -0.077 0.000 0.992 20 Y CA -0.493 57.588 58.100 -0.031 0.000 1.100 20 Y CB 2.305 40.732 38.460 -0.055 0.000 1.192 20 Y HN 0.526 nan 8.280 nan 0.000 0.458 21 T N 4.718 119.269 114.554 -0.004 0.000 2.780 21 T HA 0.299 4.651 4.350 0.002 0.000 0.294 21 T C -0.401 174.243 174.700 -0.093 0.000 0.949 21 T CA -0.625 61.420 62.100 -0.091 0.000 1.074 21 T CB 0.236 68.944 68.868 -0.266 0.000 0.910 21 T HN 0.509 nan 8.240 nan 0.000 0.501 22 Q N 1.928 121.666 119.800 -0.103 0.000 2.309 22 Q HA 0.755 5.096 4.340 0.002 0.000 0.264 22 Q C -1.042 174.891 176.000 -0.110 0.000 1.008 22 Q CA -0.949 54.802 55.803 -0.088 0.000 0.853 22 Q CB 2.505 31.201 28.738 -0.069 0.000 1.314 22 Q HN 0.515 nan 8.270 nan 0.000 0.448 23 I N 0.197 120.698 120.570 -0.115 0.000 2.722 23 I HA 0.394 4.565 4.170 0.002 0.000 0.295 23 I C -1.459 174.599 176.117 -0.098 0.000 1.161 23 I CA -0.099 61.129 61.300 -0.121 0.000 1.032 23 I CB 2.606 40.479 38.000 -0.212 0.000 1.244 23 I HN 0.538 nan 8.210 nan 0.000 0.421 24 S N 6.530 122.145 115.700 -0.142 0.000 2.503 24 S HA 0.803 5.274 4.470 0.002 0.000 0.301 24 S C -1.234 173.260 174.600 -0.176 0.000 1.087 24 S CA -0.467 57.675 58.200 -0.097 0.000 1.042 24 S CB 1.483 64.686 63.200 0.007 0.000 1.043 24 S HN 0.392 nan 8.310 nan 0.000 0.489 25 L N 2.978 124.146 121.223 -0.093 0.000 2.325 25 L HA 0.578 4.919 4.340 0.002 0.000 0.281 25 L C -0.757 176.031 176.870 -0.136 0.000 1.004 25 L CA -0.393 54.323 54.840 -0.207 0.000 0.823 25 L CB 1.398 43.390 42.059 -0.111 0.000 1.236 25 L HN 0.552 nan 8.230 nan 0.000 0.415 26 L N 4.314 125.391 121.223 -0.243 0.000 2.295 26 L HA 0.596 4.937 4.340 0.002 0.000 0.285 26 L C -1.391 175.298 176.870 -0.301 0.000 1.035 26 L CA 0.084 54.871 54.840 -0.087 0.000 0.806 26 L CB 0.701 42.799 42.059 0.065 0.000 1.214 26 L HN 0.408 nan 8.230 nan 0.000 0.426 27 Y N 5.115 125.455 120.300 0.066 0.000 2.462 27 Y HA 0.609 5.160 4.550 0.002 0.000 0.346 27 Y C -2.227 173.722 175.900 0.082 0.000 0.976 27 Y CA -2.292 55.850 58.100 0.070 0.000 1.044 27 Y CB 1.620 40.123 38.460 0.073 0.000 1.230 27 Y HN 0.529 nan 8.280 nan 0.000 0.455 28 P HA 0.186 nan 4.420 nan 0.000 0.275 28 P C -0.967 176.402 177.300 0.114 0.000 1.228 28 P CA -0.179 63.013 63.100 0.153 0.000 0.786 28 P CB 1.800 33.573 31.700 0.122 0.000 0.927 29 V N 2.291 122.239 119.914 0.058 0.000 2.443 29 V HA 0.123 4.244 4.120 0.002 0.000 0.293 29 V C 1.563 177.613 176.094 -0.073 0.000 1.021 29 V CA -0.002 62.261 62.300 -0.061 0.000 0.848 29 V CB 1.119 32.831 31.823 -0.185 0.000 0.998 29 V HN 0.600 nan 8.190 nan 0.000 0.424 30 S N 2.566 118.219 115.700 -0.079 0.000 2.402 30 S HA -0.037 4.435 4.470 0.002 0.000 0.229 30 S C 0.565 175.119 174.600 -0.077 0.000 1.021 30 S CA 1.259 59.427 58.200 -0.054 0.000 0.974 30 S CB -0.040 63.134 63.200 -0.042 0.000 0.800 30 S HN 0.880 nan 8.310 nan 0.000 0.484 31 D N -1.069 119.244 120.400 -0.145 0.000 2.990 31 D HA 0.312 4.953 4.640 0.002 0.000 0.227 31 D C 0.005 176.152 176.300 -0.254 0.000 1.249 31 D CA -0.190 53.726 54.000 -0.139 0.000 0.891 31 D CB 2.066 42.803 40.800 -0.106 0.000 1.647 31 D HN -0.044 nan 8.370 nan 0.000 0.530 32 S N 0.653 116.260 115.700 -0.155 0.000 2.469 32 S HA -0.146 4.325 4.470 0.002 0.000 0.238 32 S C 1.895 176.415 174.600 -0.134 0.000 0.998 32 S CA 1.278 59.408 58.200 -0.115 0.000 0.957 32 S CB -0.047 63.229 63.200 0.127 0.000 0.764 32 S HN 0.614 nan 8.310 nan 0.000 0.514 33 S N 1.449 117.072 115.700 -0.129 0.000 2.469 33 S HA -0.132 4.339 4.470 0.002 0.000 0.238 33 S C 1.518 176.027 174.600 -0.151 0.000 0.998 33 S CA 0.666 58.806 58.200 -0.100 0.000 0.957 33 S CB -0.385 62.771 63.200 -0.073 0.000 0.764 33 S HN 0.591 nan 8.310 nan 0.000 0.514 34 Q N -0.657 118.973 119.800 -0.283 0.000 2.389 34 Q HA 0.069 4.411 4.340 0.002 0.000 0.204 34 Q C 1.226 177.052 176.000 -0.290 0.000 0.944 34 Q CA 0.777 56.406 55.803 -0.290 0.000 0.908 34 Q CB -0.294 28.239 28.738 -0.342 0.000 1.002 34 Q HN 0.671 nan 8.270 nan 0.000 0.493 35 Y N 0.513 120.658 120.300 -0.258 0.000 2.181 35 Y HA -0.124 4.427 4.550 0.002 0.000 0.288 35 Y C -0.598 175.152 175.900 -0.251 0.000 1.146 35 Y CA 0.728 58.570 58.100 -0.430 0.000 1.164 35 Y CB -1.489 36.426 38.460 -0.908 0.000 0.982 35 Y HN 0.168 nan 8.280 nan 0.000 0.515 36 P HA -0.125 nan 4.420 nan 0.000 0.216 36 P C 1.536 178.854 177.300 0.030 0.000 1.150 36 P CA 2.255 65.371 63.100 0.026 0.000 0.837 36 P CB -0.076 31.634 31.700 0.016 0.000 0.786 37 T N -0.725 113.830 114.554 0.000 0.000 2.821 37 T HA -0.062 4.290 4.350 0.002 0.000 0.267 37 T C 1.748 176.466 174.700 0.030 0.000 1.046 37 T CA 0.877 62.982 62.100 0.008 0.000 1.139 37 T CB -0.844 68.014 68.868 -0.016 0.000 0.871 37 T HN 0.050 nan 8.240 nan 0.000 0.454 38 I N 0.842 121.421 120.570 0.015 0.000 2.151 38 I HA -0.199 3.973 4.170 0.002 0.000 0.243 38 I C 2.455 178.643 176.117 0.118 0.000 1.080 38 I CA 1.123 62.450 61.300 0.045 0.000 1.339 38 I CB -0.456 37.561 38.000 0.028 0.000 1.039 38 I HN 0.092 nan 8.210 nan 0.000 0.409 39 V N 0.793 120.791 119.914 0.141 0.000 2.295 39 V HA -0.280 3.842 4.120 0.002 0.000 0.246 39 V C 2.617 178.812 176.094 0.168 0.000 1.049 39 V CA 2.280 64.688 62.300 0.180 0.000 1.024 39 V CB -0.844 31.098 31.823 0.199 0.000 0.648 39 V HN 0.616 nan 8.190 nan 0.000 0.447 40 S N -0.781 114.988 115.700 0.115 0.000 2.383 40 S HA -0.219 4.253 4.470 0.002 0.000 0.227 40 S C 1.946 176.603 174.600 0.095 0.000 1.026 40 S CA 1.857 60.111 58.200 0.090 0.000 0.981 40 S CB -0.832 62.402 63.200 0.056 0.000 0.818 40 S HN 0.552 nan 8.310 nan 0.000 0.472 41 T N 1.488 116.106 114.554 0.106 0.000 2.708 41 T HA 0.006 4.357 4.350 0.002 0.000 0.266 41 T C 1.270 176.056 174.700 0.143 0.000 1.037 41 T CA 1.516 63.679 62.100 0.105 0.000 1.146 41 T CB -0.576 68.354 68.868 0.103 0.000 0.865 41 T HN 0.457 nan 8.240 nan 0.000 0.435 42 F N 1.597 121.566 119.950 0.032 0.000 2.134 42 F HA -0.074 4.455 4.527 0.003 0.000 0.299 42 F C 2.493 178.315 175.800 0.036 0.000 1.097 42 F CA 1.304 59.321 58.000 0.030 0.000 1.264 42 F CB -0.028 38.971 39.000 -0.001 0.000 1.001 42 F HN 0.187 nan 8.300 nan 0.000 0.479 43 E N -0.529 119.764 120.200 0.156 0.000 2.072 43 E HA -0.225 4.127 4.350 0.002 0.000 0.191 43 E C 2.160 178.760 176.600 0.001 0.000 0.985 43 E CA 0.972 57.412 56.400 0.067 0.000 0.801 43 E CB -0.190 29.564 29.700 0.089 0.000 0.750 43 E HN 0.447 nan 8.360 nan 0.000 0.452 44 Q N -0.190 119.615 119.800 0.009 0.000 2.119 44 Q HA -0.089 4.252 4.340 0.002 0.000 0.201 44 Q C 2.303 178.279 176.000 -0.040 0.000 0.972 44 Q CA 1.405 57.201 55.803 -0.012 0.000 0.847 44 Q CB -0.614 28.122 28.738 -0.002 0.000 0.903 44 Q HN 0.362 nan 8.270 nan 0.000 0.433 45 G N 0.829 109.589 108.800 -0.067 0.000 2.418 45 G HA2 -0.201 3.760 3.960 0.002 0.000 0.217 45 G HA3 -0.201 3.760 3.960 0.002 0.000 0.217 45 G C 1.572 176.425 174.900 -0.078 0.000 1.158 45 G CA 0.477 45.519 45.100 -0.096 0.000 0.771 45 G HN 0.270 nan 8.290 nan 0.000 0.545 46 L N 0.102 121.237 121.223 -0.147 0.000 2.083 46 L HA -0.043 4.298 4.340 0.002 0.000 0.209 46 L C 2.800 179.662 176.870 -0.014 0.000 1.083 46 L CA 1.535 56.328 54.840 -0.077 0.000 0.752 46 L CB -0.262 41.723 42.059 -0.124 0.000 0.899 46 L HN 0.241 nan 8.230 nan 0.000 0.433 47 K N 0.241 120.626 120.400 -0.024 0.000 2.025 47 K HA -0.159 4.162 4.320 0.002 0.000 0.207 47 K C 2.328 178.922 176.600 -0.010 0.000 1.049 47 K CA 1.132 57.408 56.287 -0.019 0.000 0.933 47 K CB 0.018 32.507 32.500 -0.020 0.000 0.714 47 K HN 0.143 nan 8.250 nan 0.000 0.438 48 R N -0.271 120.220 120.500 -0.015 0.000 2.091 48 R HA -0.143 4.198 4.340 0.002 0.000 0.238 48 R C 2.335 178.652 176.300 0.029 0.000 1.136 48 R CA 1.806 57.884 56.100 -0.036 0.000 0.959 48 R CB -0.464 29.783 30.300 -0.089 0.000 0.856 48 R HN 0.336 nan 8.270 nan 0.000 0.437 49 F N 1.170 121.056 119.950 -0.106 0.000 2.075 49 F HA -0.259 4.270 4.527 0.002 0.000 0.297 49 F C 2.248 177.992 175.800 -0.093 0.000 1.113 49 F CA 1.117 59.091 58.000 -0.045 0.000 1.218 49 F CB 0.090 39.067 39.000 -0.038 0.000 0.984 49 F HN 0.011 nan 8.300 nan 0.000 0.472 50 S N 0.246 115.922 115.700 -0.039 0.000 2.382 50 S HA -0.227 4.244 4.470 0.002 0.000 0.228 50 S C 1.493 176.038 174.600 -0.091 0.000 1.027 50 S CA 1.558 59.656 58.200 -0.170 0.000 0.991 50 S CB -0.419 62.712 63.200 -0.115 0.000 0.823 50 S HN 0.485 nan 8.310 nan 0.000 0.469 51 E N 1.268 121.447 120.200 -0.035 0.000 2.077 51 E HA -0.112 4.240 4.350 0.002 0.000 0.193 51 E C 2.342 178.929 176.600 -0.022 0.000 0.989 51 E CA 1.112 57.496 56.400 -0.026 0.000 0.800 51 E CB -0.246 29.436 29.700 -0.030 0.000 0.746 51 E HN 0.533 nan 8.360 nan 0.000 0.452 52 A N 0.633 123.450 122.820 -0.004 0.000 1.897 52 A HA -0.036 4.285 4.320 0.002 0.000 0.215 52 A C 1.239 178.845 177.584 0.036 0.000 1.181 52 A CA 0.828 52.882 52.037 0.029 0.000 0.620 52 A CB 0.429 19.456 19.000 0.045 0.000 0.821 52 A HN 0.093 nan 8.150 nan 0.000 0.443 53 V N 0.046 119.927 119.914 -0.055 0.000 2.465 53 V HA 0.204 4.326 4.120 0.002 0.000 0.263 53 V C -2.250 173.527 176.094 -0.529 0.000 0.981 53 V CA -0.748 61.370 62.300 -0.302 0.000 0.838 53 V CB 1.245 32.811 31.823 -0.428 0.000 1.068 53 V HN 0.159 nan 8.190 nan 0.000 0.458 54 P HA -0.160 nan 4.420 nan 0.000 0.217 54 P C 1.695 178.684 177.300 -0.520 0.000 1.148 54 P CA 1.566 64.515 63.100 -0.252 0.000 0.828 54 P CB 0.077 31.795 31.700 0.029 0.000 0.783 55 W N 0.230 120.992 121.300 -0.897 0.000 2.468 55 W HA -0.076 4.585 4.660 0.002 0.000 0.262 55 W C 1.250 177.471 176.519 -0.496 0.000 1.241 55 W CA 0.905 57.526 57.345 -1.208 0.000 1.232 55 W CB -1.509 27.318 29.460 -1.055 0.000 1.124 55 W HN -0.117 nan 8.180 nan 0.000 0.597 56 V N 0.756 120.158 119.914 -0.853 0.000 2.720 56 V HA 0.026 4.147 4.120 0.002 0.000 0.256 56 V C 2.133 178.074 176.094 -0.255 0.000 1.082 56 V CA 2.012 63.880 62.300 -0.721 0.000 1.101 56 V CB -1.325 29.735 31.823 -1.271 0.000 0.693 56 V HN 0.140 nan 8.190 nan 0.000 0.479 57 A N 0.398 123.133 122.820 -0.142 0.000 2.307 57 A HA 0.611 4.932 4.320 0.002 0.000 0.218 57 A C 1.403 179.171 177.584 0.305 0.000 1.228 57 A CA 0.509 52.588 52.037 0.069 0.000 0.857 57 A CB -0.843 18.182 19.000 0.042 0.000 0.897 57 A HN 0.719 nan 8.150 nan 0.000 0.495 58 G N -0.278 108.745 108.800 0.372 0.000 2.508 58 G HA2 0.473 4.434 3.960 0.002 0.000 0.278 58 G HA3 0.473 4.434 3.960 0.002 0.000 0.278 58 G C -0.155 174.951 174.900 0.344 0.000 1.389 58 G CA -0.136 45.290 45.100 0.544 0.000 1.050 58 G HN 0.630 nan 8.290 nan 0.000 0.522 59 Q N -2.116 117.828 119.800 0.240 0.000 2.451 59 Q HA 0.618 4.959 4.340 0.002 0.000 0.281 59 Q C -1.609 174.428 176.000 0.062 0.000 1.099 59 Q CA -0.964 54.834 55.803 -0.008 0.000 0.806 59 Q CB 2.262 30.822 28.738 -0.297 0.000 1.419 59 Q HN 0.281 nan 8.270 nan 0.000 0.427 60 V N 1.684 121.603 119.914 0.009 0.000 2.406 60 V HA 0.405 4.526 4.120 0.002 0.000 0.272 60 V C -0.378 175.733 176.094 0.028 0.000 1.043 60 V CA -0.261 62.055 62.300 0.027 0.000 0.915 60 V CB 0.854 32.667 31.823 -0.018 0.000 0.988 60 V HN 0.686 nan 8.190 nan 0.000 0.466 61 K N 3.407 123.856 120.400 0.081 0.000 2.471 61 K HA 0.764 5.085 4.320 0.002 0.000 0.252 61 K C -0.459 176.222 176.600 0.135 0.000 0.938 61 K CA -0.462 55.875 56.287 0.083 0.000 0.796 61 K CB 1.941 34.487 32.500 0.078 0.000 1.161 61 K HN 0.787 nan 8.250 nan 0.000 0.425 62 A N 3.258 126.135 122.820 0.095 0.000 2.316 62 A HA 0.452 4.773 4.320 0.002 0.000 0.284 62 A C -0.707 176.950 177.584 0.121 0.000 1.115 62 A CA -0.318 51.785 52.037 0.110 0.000 0.812 62 A CB 0.461 19.495 19.000 0.058 0.000 1.064 62 A HN 0.862 nan 8.150 nan 0.000 0.489 63 E N -0.128 120.166 120.200 0.155 0.000 2.429 63 E HA 0.585 4.937 4.350 0.002 0.000 0.276 63 E C 0.257 176.916 176.600 0.098 0.000 0.953 63 E CA -0.789 55.678 56.400 0.112 0.000 0.787 63 E CB 1.205 30.965 29.700 0.099 0.000 1.307 63 E HN 1.877 nan 8.360 nan 0.000 0.458 64 G N 1.209 110.044 108.800 0.059 0.000 2.147 64 G HA2 -0.259 3.703 3.960 0.002 0.000 0.244 64 G HA3 -0.259 3.703 3.960 0.002 0.000 0.244 64 G C 0.037 174.954 174.900 0.030 0.000 1.005 64 G CA 0.270 45.397 45.100 0.044 0.000 0.713 64 G HN 0.495 nan 8.290 nan 0.000 0.515 65 I N 1.759 122.346 120.570 0.028 0.000 2.556 65 I HA 0.448 4.620 4.170 0.002 0.000 0.284 65 I C 1.016 177.140 176.117 0.011 0.000 1.114 65 I CA 0.841 62.152 61.300 0.018 0.000 1.418 65 I CB 0.993 39.005 38.000 0.020 0.000 1.394 65 I HN 0.472 nan 8.210 nan 0.000 0.552 66 S N 3.647 119.351 115.700 0.005 0.000 2.757 66 S HA 0.430 4.902 4.470 0.002 0.000 0.285 66 S C -0.981 173.618 174.600 -0.001 0.000 1.196 66 S CA -1.205 56.996 58.200 0.003 0.000 0.856 66 S CB 0.918 64.118 63.200 0.000 0.000 1.212 66 S HN 0.448 nan 8.310 nan 0.000 0.516 67 E N 0.994 121.192 120.200 -0.002 0.000 2.417 67 E HA 0.448 4.799 4.350 0.002 0.000 0.261 67 E C 1.147 177.743 176.600 -0.008 0.000 1.000 67 E CA 1.404 57.802 56.400 -0.003 0.000 0.919 67 E CB -0.264 29.434 29.700 -0.003 0.000 0.955 67 E HN 1.387 nan 8.360 nan 0.000 0.455 68 G N 3.369 112.164 108.800 -0.008 0.000 2.203 68 G HA2 -0.327 3.634 3.960 0.002 0.000 0.263 68 G HA3 -0.327 3.634 3.960 0.002 0.000 0.263 68 G C -0.111 174.776 174.900 -0.020 0.000 1.012 68 G CA 0.298 45.389 45.100 -0.014 0.000 0.749 68 G HN 0.516 nan 8.290 nan 0.000 0.512 69 N N -0.259 118.432 118.700 -0.015 0.000 2.571 69 N HA 0.344 5.085 4.740 0.002 0.000 0.286 69 N C 1.068 176.572 175.510 -0.010 0.000 1.138 69 N CA 0.283 53.321 53.050 -0.019 0.000 0.859 69 N CB 0.948 39.425 38.487 -0.017 0.000 1.414 69 N HN 0.226 nan 8.380 nan 0.000 0.529 70 T N -0.201 114.346 114.554 -0.012 0.000 3.148 70 T HA 0.360 4.712 4.350 0.002 0.000 0.253 70 T C 1.033 175.734 174.700 0.001 0.000 1.134 70 T CA 0.427 62.525 62.100 -0.004 0.000 1.051 70 T CB -0.376 68.489 68.868 -0.004 0.000 0.959 70 T HN 0.779 nan 8.240 nan 0.000 0.525 71 G N 0.571 109.371 108.800 0.002 0.000 2.741 71 G HA2 -0.034 3.928 3.960 0.002 0.000 0.222 71 G HA3 -0.034 3.928 3.960 0.002 0.000 0.222 71 G C -0.534 174.373 174.900 0.011 0.000 1.364 71 G CA -0.435 44.677 45.100 0.020 0.000 0.866 71 G HN 0.699 nan 8.290 nan 0.000 0.555 72 T N 0.614 115.192 114.554 0.041 0.000 2.921 72 T HA 0.675 5.027 4.350 0.002 0.000 0.297 72 T C -0.124 174.556 174.700 -0.033 0.000 1.013 72 T CA 0.110 62.187 62.100 -0.039 0.000 0.990 72 T CB 1.730 70.578 68.868 -0.034 0.000 1.023 72 T HN 0.874 nan 8.240 nan 0.000 0.447 73 S N 2.012 117.612 115.700 -0.168 0.000 2.608 73 S HA 0.844 5.316 4.470 0.002 0.000 0.291 73 S C -1.072 173.334 174.600 -0.325 0.000 1.146 73 S CA -0.602 57.549 58.200 -0.082 0.000 1.043 73 S CB 0.493 63.667 63.200 -0.044 0.000 1.037 73 S HN 0.507 nan 8.310 nan 0.000 0.520 74 F N 0.562 120.516 119.950 0.006 0.000 2.599 74 F HA 0.526 5.054 4.527 0.002 0.000 0.311 74 F C -0.203 175.615 175.800 0.030 0.000 1.076 74 F CA -0.913 57.096 58.000 0.014 0.000 0.937 74 F CB 1.001 40.017 39.000 0.026 0.000 1.282 74 F HN 0.331 nan 8.300 nan 0.000 0.460 75 I N 3.847 124.549 120.570 0.220 0.000 2.396 75 I HA 0.445 4.616 4.170 0.002 0.000 0.289 75 I C -0.398 175.964 176.117 0.407 0.000 1.056 75 I CA -0.500 60.946 61.300 0.244 0.000 1.365 75 I CB 0.539 38.607 38.000 0.114 0.000 1.407 75 I HN 0.392 nan 8.210 nan 0.000 0.509 76 V N 4.425 124.548 119.914 0.349 0.000 3.130 76 V HA 0.680 4.801 4.120 0.002 0.000 0.310 76 V C -2.836 173.274 176.094 0.028 0.000 1.158 76 V CA -2.756 59.607 62.300 0.105 0.000 1.029 76 V CB 1.610 33.440 31.823 0.012 0.000 1.057 76 V HN 0.381 nan 8.190 nan 0.000 0.436 77 P HA 0.290 nan 4.420 nan 0.000 0.268 77 P C -0.688 176.709 177.300 0.161 0.000 1.208 77 P CA 0.456 63.410 63.100 -0.244 0.000 0.777 77 P CB 0.497 31.945 31.700 -0.420 0.000 0.875 78 F N 0.548 120.537 119.950 0.064 0.000 1.885 78 F HA 0.313 4.841 4.527 0.002 0.000 0.228 78 F C -0.008 175.821 175.800 0.048 0.000 1.217 78 F CA -0.019 58.019 58.000 0.062 0.000 1.307 78 F CB 0.810 39.871 39.000 0.101 0.000 1.822 78 F HN 0.201 nan 8.300 nan 0.000 0.336 79 E N 0.238 120.292 120.200 -0.243 0.000 2.393 79 E HA 0.166 4.517 4.350 0.002 0.000 0.265 79 E C -0.541 176.017 176.600 -0.071 0.000 0.941 79 E CA -0.512 55.701 56.400 -0.311 0.000 0.801 79 E CB 1.669 31.052 29.700 -0.529 0.000 1.313 79 E HN 0.148 nan 8.360 nan 0.000 0.435 80 D N -0.163 120.193 120.400 -0.073 0.000 2.144 80 D HA -0.058 4.583 4.640 0.002 0.000 0.200 80 D C 0.755 177.047 176.300 -0.014 0.000 0.978 80 D CA 1.292 55.279 54.000 -0.023 0.000 0.833 80 D CB 0.213 40.993 40.800 -0.032 0.000 0.961 80 D HN 0.208 nan 8.370 nan 0.000 0.470 81 V N -3.318 116.581 119.914 -0.025 0.000 3.102 81 V HA 0.592 4.713 4.120 0.002 0.000 0.312 81 V C -2.890 173.206 176.094 0.002 0.000 1.135 81 V CA -2.436 59.849 62.300 -0.025 0.000 1.022 81 V CB 1.816 33.624 31.823 -0.024 0.000 1.056 81 V HN -0.309 nan 8.190 nan 0.000 0.436 82 P HA 0.302 nan 4.420 nan 0.000 0.269 82 P C -0.686 176.654 177.300 0.066 0.000 1.209 82 P CA -0.053 63.078 63.100 0.050 0.000 0.776 82 P CB 0.278 31.985 31.700 0.011 0.000 0.876 83 R N 1.174 121.736 120.500 0.103 0.000 2.401 83 R HA 0.355 4.696 4.340 0.002 0.000 0.299 83 R C -0.326 176.022 176.300 0.081 0.000 1.064 83 R CA -0.421 55.728 56.100 0.082 0.000 1.000 83 R CB 0.416 30.777 30.300 0.101 0.000 0.973 83 R HN 0.267 nan 8.270 nan 0.000 0.438 84 V N 5.031 124.994 119.914 0.081 0.000 2.459 84 V HA 0.363 4.484 4.120 0.002 0.000 0.295 84 V C -0.553 175.555 176.094 0.024 0.000 1.029 84 V CA -0.702 61.652 62.300 0.090 0.000 0.874 84 V CB 1.971 33.917 31.823 0.206 0.000 0.985 84 V HN 0.438 nan 8.190 nan 0.000 0.438 85 V N 7.156 127.056 119.914 -0.023 0.000 2.427 85 V HA 0.469 4.590 4.120 0.002 0.000 0.286 85 V C -0.123 175.894 176.094 -0.128 0.000 1.034 85 V CA -0.443 61.818 62.300 -0.065 0.000 0.893 85 V CB 1.782 33.560 31.823 -0.075 0.000 0.982 85 V HN 0.677 nan 8.190 nan 0.000 0.452 86 V N 5.198 125.020 119.914 -0.152 0.000 2.398 86 V HA 0.498 4.620 4.120 0.002 0.000 0.286 86 V C -0.081 175.794 176.094 -0.366 0.000 1.026 86 V CA -0.683 61.445 62.300 -0.287 0.000 0.868 86 V CB 1.529 33.238 31.823 -0.190 0.000 0.982 86 V HN 0.861 nan 8.190 nan 0.000 0.443 87 K N 2.956 123.022 120.400 -0.557 0.000 2.507 87 K HA 0.407 4.728 4.320 0.002 0.000 0.252 87 K C -1.292 174.947 176.600 -0.601 0.000 0.943 87 K CA -0.605 55.417 56.287 -0.442 0.000 0.808 87 K CB 1.416 33.744 32.500 -0.287 0.000 1.142 87 K HN 0.687 nan 8.250 nan 0.000 0.426 88 D N 5.194 125.365 120.400 -0.382 0.000 2.411 88 D HA 0.155 4.797 4.640 0.002 0.000 0.225 88 D C 0.161 176.390 176.300 -0.118 0.000 1.156 88 D CA -0.233 53.637 54.000 -0.218 0.000 0.874 88 D CB 0.733 41.527 40.800 -0.009 0.000 1.034 88 D HN 0.557 nan 8.370 nan 0.000 0.502 89 L N 3.487 124.648 121.223 -0.104 0.000 2.667 89 L HA 0.281 4.622 4.340 0.002 0.000 0.232 89 L C 2.119 178.975 176.870 -0.023 0.000 1.138 89 L CA -0.264 54.537 54.840 -0.064 0.000 0.921 89 L CB 0.125 42.139 42.059 -0.075 0.000 1.180 89 L HN 0.217 nan 8.230 nan 0.000 0.487 90 R N 0.368 120.867 120.500 -0.001 0.000 2.120 90 R HA -0.112 4.230 4.340 0.002 0.000 0.234 90 R C 0.533 176.842 176.300 0.014 0.000 1.123 90 R CA 1.128 57.241 56.100 0.022 0.000 0.975 90 R CB -0.013 30.311 30.300 0.040 0.000 0.866 90 R HN 0.296 nan 8.270 nan 0.000 0.446 91 D N -0.106 120.297 120.400 0.005 0.000 2.402 91 D HA 0.016 4.657 4.640 0.002 0.000 0.216 91 D C -0.575 175.721 176.300 -0.006 0.000 1.128 91 D CA 0.164 54.166 54.000 0.003 0.000 0.833 91 D CB 0.253 41.056 40.800 0.005 0.000 0.971 91 D HN 0.021 nan 8.370 nan 0.000 0.503 92 D N 1.681 122.073 120.400 -0.013 0.000 2.347 92 D HA 0.086 4.728 4.640 0.002 0.000 0.235 92 D C -1.441 174.849 176.300 -0.017 0.000 1.149 92 D CA -1.853 52.136 54.000 -0.019 0.000 0.850 92 D CB 1.972 42.754 40.800 -0.030 0.000 1.061 92 D HN -0.043 nan 8.370 nan 0.000 0.487 93 P HA -0.073 nan 4.420 nan 0.000 0.237 93 P C 0.878 178.169 177.300 -0.015 0.000 1.178 93 P CA 0.440 63.533 63.100 -0.011 0.000 0.766 93 P CB 0.221 31.916 31.700 -0.007 0.000 0.876 94 S N -1.652 114.037 115.700 -0.018 0.000 2.548 94 S HA 0.352 4.823 4.470 0.002 0.000 0.215 94 S C 1.055 175.636 174.600 -0.031 0.000 0.976 94 S CA -0.286 57.901 58.200 -0.021 0.000 0.908 94 S CB -0.446 62.743 63.200 -0.017 0.000 0.781 94 S HN 0.150 nan 8.310 nan 0.000 0.519 95 A N 3.199 125.998 122.820 -0.035 0.000 2.302 95 A HA 0.700 5.021 4.320 0.002 0.000 0.285 95 A C -2.078 175.472 177.584 -0.056 0.000 1.105 95 A CA -1.738 50.269 52.037 -0.050 0.000 0.816 95 A CB -0.048 18.923 19.000 -0.048 0.000 1.067 95 A HN 0.418 nan 8.150 nan 0.000 0.489 96 P HA 0.332 nan 4.420 nan 0.000 0.274 96 P C -0.236 177.029 177.300 -0.059 0.000 1.246 96 P CA 0.061 63.105 63.100 -0.094 0.000 0.795 96 P CB 0.812 32.406 31.700 -0.177 0.000 1.006 97 T N -2.645 111.884 114.554 -0.043 0.000 2.942 97 T HA 0.359 4.710 4.350 0.002 0.000 0.289 97 T C 1.216 175.916 174.700 0.001 0.000 1.044 97 T CA -0.828 61.267 62.100 -0.009 0.000 1.023 97 T CB 1.129 69.997 68.868 -0.001 0.000 1.123 97 T HN 0.290 nan 8.240 nan 0.000 0.512 98 I N 0.495 121.087 120.570 0.037 0.000 2.286 98 I HA -0.117 4.054 4.170 0.002 0.000 0.248 98 I C 2.234 178.374 176.117 0.037 0.000 1.115 98 I CA 1.399 62.738 61.300 0.065 0.000 1.392 98 I CB 0.011 38.073 38.000 0.102 0.000 1.065 98 I HN 0.675 nan 8.210 nan 0.000 0.418 99 E N 0.505 120.716 120.200 0.019 0.000 2.106 99 E HA -0.141 4.210 4.350 0.002 0.000 0.192 99 E C 2.119 178.697 176.600 -0.036 0.000 0.984 99 E CA 1.201 57.599 56.400 -0.003 0.000 0.806 99 E CB -0.643 29.059 29.700 0.004 0.000 0.750 99 E HN 0.626 nan 8.360 nan 0.000 0.458 100 G N 0.915 109.693 108.800 -0.037 0.000 2.418 100 G HA2 -0.254 3.707 3.960 0.002 0.000 0.217 100 G HA3 -0.254 3.707 3.960 0.002 0.000 0.217 100 G C 1.719 176.562 174.900 -0.095 0.000 1.158 100 G CA 0.944 46.011 45.100 -0.055 0.000 0.771 100 G HN 0.159 nan 8.290 nan 0.000 0.545 101 M N -0.180 119.360 119.600 -0.101 0.000 2.086 101 M HA -0.040 4.442 4.480 0.002 0.000 0.261 101 M C 2.817 178.848 176.300 -0.448 0.000 1.067 101 M CA 1.402 56.605 55.300 -0.161 0.000 1.116 101 M CB -0.264 32.341 32.600 0.008 0.000 1.348 101 M HN 0.122 nan 8.290 nan 0.000 0.407 102 R N -0.242 120.046 120.500 -0.353 0.000 2.083 102 R HA -0.160 4.181 4.340 0.002 0.000 0.237 102 R C 2.506 178.628 176.300 -0.295 0.000 1.137 102 R CA 1.833 57.688 56.100 -0.409 0.000 0.951 102 R CB -0.499 29.739 30.300 -0.104 0.000 0.851 102 R HN 0.175 nan 8.270 nan 0.000 0.434 103 K N 0.399 120.697 120.400 -0.171 0.000 2.097 103 K HA 0.004 4.325 4.320 0.002 0.000 0.205 103 K C 1.772 178.308 176.600 -0.108 0.000 1.050 103 K CA 1.289 57.513 56.287 -0.105 0.000 0.938 103 K CB -0.172 32.291 32.500 -0.061 0.000 0.718 103 K HN 0.396 nan 8.250 nan 0.000 0.442 104 A N -0.893 121.846 122.820 -0.135 0.000 2.275 104 A HA 0.445 4.766 4.320 0.002 0.000 0.212 104 A C 1.560 179.076 177.584 -0.113 0.000 1.201 104 A CA 0.778 52.759 52.037 -0.095 0.000 0.843 104 A CB -0.552 18.409 19.000 -0.065 0.000 0.873 104 A HN 1.272 nan 8.150 nan 0.000 0.492 105 G N -1.035 107.618 108.800 -0.245 0.000 2.198 105 G HA2 -0.264 3.698 3.960 0.002 0.000 0.257 105 G HA3 -0.264 3.698 3.960 0.002 0.000 0.257 105 G C 0.172 175.071 174.900 -0.001 0.000 1.042 105 G CA -0.059 44.920 45.100 -0.200 0.000 0.791 105 G HN 1.158 nan 8.290 nan 0.000 0.502 106 Y N -3.315 117.086 120.300 0.170 0.000 3.057 106 Y HA -0.188 4.364 4.550 0.003 0.000 0.192 106 Y C -1.320 174.848 175.900 0.447 0.000 1.448 106 Y CA 0.014 58.303 58.100 0.315 0.000 1.065 106 Y CB -2.150 36.512 38.460 0.336 0.000 1.369 106 Y HN 0.482 nan 8.280 nan 0.000 0.460 107 P HA 0.009 nan 4.420 nan 0.000 0.272 107 P C 0.940 178.382 177.300 0.237 0.000 1.223 107 P CA -0.217 63.036 63.100 0.255 0.000 0.784 107 P CB 1.021 32.740 31.700 0.031 0.000 0.923 108 M N 2.528 121.901 119.600 -0.379 0.000 2.202 108 M HA -0.205 4.276 4.480 0.002 0.000 0.262 108 M C 1.817 178.051 176.300 -0.109 0.000 1.063 108 M CA 2.262 57.191 55.300 -0.617 0.000 1.097 108 M CB -0.547 31.258 32.600 -1.325 0.000 1.382 108 M HN 0.467 nan 8.290 nan 0.000 0.413 109 A N -0.204 122.562 122.820 -0.090 0.000 2.070 109 A HA -0.132 4.190 4.320 0.002 0.000 0.220 109 A C 1.856 179.439 177.584 -0.001 0.000 1.159 109 A CA 1.246 53.270 52.037 -0.021 0.000 0.656 109 A CB -0.623 18.369 19.000 -0.014 0.000 0.800 109 A HN 0.610 nan 8.150 nan 0.000 0.453 110 M N -1.593 118.008 119.600 0.002 0.000 2.561 110 M HA 0.182 4.663 4.480 0.002 0.000 0.238 110 M C -0.628 175.494 176.300 -0.296 0.000 1.131 110 M CA 0.485 55.705 55.300 -0.133 0.000 1.046 110 M CB 0.144 32.630 32.600 -0.189 0.000 1.532 110 M HN 0.364 nan 8.290 nan 0.000 0.497 111 F N 0.475 120.429 119.950 0.007 0.000 2.438 111 F HA 0.218 4.747 4.527 0.003 0.000 0.315 111 F C 0.173 175.968 175.800 -0.009 0.000 1.258 111 F CA -1.386 56.622 58.000 0.013 0.000 1.180 111 F CB 0.141 39.168 39.000 0.045 0.000 1.412 111 F HN -0.127 nan 8.300 nan 0.000 0.544 112 D N 2.009 122.458 120.400 0.082 0.000 2.339 112 D HA -0.019 4.622 4.640 0.002 0.000 0.256 112 D C 1.411 177.750 176.300 0.065 0.000 1.214 112 D CA 0.106 54.143 54.000 0.062 0.000 0.877 112 D CB 0.929 41.743 40.800 0.024 0.000 1.111 112 D HN 0.710 nan 8.370 nan 0.000 0.478 113 E N 2.867 123.114 120.200 0.079 0.000 2.171 113 E HA -0.288 4.063 4.350 0.002 0.000 0.197 113 E C 0.767 177.385 176.600 0.030 0.000 0.997 113 E CA 1.297 57.731 56.400 0.058 0.000 0.810 113 E CB -0.332 29.408 29.700 0.066 0.000 0.738 113 E HN 0.490 nan 8.360 nan 0.000 0.467 114 N N 0.343 119.063 118.700 0.034 0.000 2.381 114 N HA -0.011 4.730 4.740 0.002 0.000 0.182 114 N C 1.610 177.117 175.510 -0.004 0.000 1.025 114 N CA 1.234 54.294 53.050 0.015 0.000 0.888 114 N CB 0.046 38.547 38.487 0.024 0.000 0.965 114 N HN 0.290 nan 8.380 nan 0.000 0.438 115 I N -0.408 120.158 120.570 -0.006 0.000 3.039 115 I HA 0.040 4.212 4.170 0.002 0.000 0.270 115 I C 0.953 177.047 176.117 -0.038 0.000 1.150 115 I CA 0.533 61.817 61.300 -0.026 0.000 1.448 115 I CB 0.169 38.151 38.000 -0.030 0.000 1.197 115 I HN 0.111 nan 8.210 nan 0.000 0.450 116 I N -1.259 119.302 120.570 -0.016 0.000 4.082 116 I HA 0.471 4.642 4.170 0.002 0.000 0.337 116 I C 0.632 176.742 176.117 -0.013 0.000 1.352 116 I CA -0.768 60.523 61.300 -0.015 0.000 1.097 116 I CB -0.388 37.623 38.000 0.019 0.000 1.048 116 I HN -0.092 nan 8.210 nan 0.000 0.393 117 A N 2.158 124.968 122.820 -0.016 0.000 2.340 117 A HA 0.846 5.168 4.320 0.002 0.000 0.331 117 A C -1.938 175.609 177.584 -0.061 0.000 1.140 117 A CA -1.290 50.727 52.037 -0.034 0.000 0.801 117 A CB 0.818 19.803 19.000 -0.025 0.000 1.234 117 A HN 0.088 nan 8.150 nan 0.000 0.469 118 P HA 0.045 nan 4.420 nan 0.000 0.236 118 P C 0.195 177.418 177.300 -0.128 0.000 1.177 118 P CA 0.691 63.734 63.100 -0.094 0.000 0.773 118 P CB 0.318 31.966 31.700 -0.086 0.000 0.878 119 R N -0.673 119.729 120.500 -0.162 0.000 2.634 119 R HA 0.310 4.651 4.340 0.002 0.000 0.263 119 R C -0.791 175.419 176.300 -0.151 0.000 1.060 119 R CA -0.722 55.255 56.100 -0.206 0.000 0.898 119 R CB 1.579 31.620 30.300 -0.433 0.000 1.253 119 R HN -0.296 nan 8.270 nan 0.000 0.461 120 K N 0.820 121.169 120.400 -0.086 0.000 2.336 120 K HA 0.060 4.381 4.320 0.002 0.000 0.262 120 K C 0.573 177.158 176.600 -0.024 0.000 0.992 120 K CA 0.302 56.572 56.287 -0.028 0.000 0.927 120 K CB 0.634 33.149 32.500 0.025 0.000 0.956 120 K HN 0.560 nan 8.250 nan 0.000 0.495 121 T N 1.314 115.826 114.554 -0.069 0.000 2.708 121 T HA -0.073 4.279 4.350 0.002 0.000 0.266 121 T C 0.877 175.573 174.700 -0.007 0.000 1.037 121 T CA 1.024 63.033 62.100 -0.151 0.000 1.146 121 T CB -0.001 68.446 68.868 -0.702 0.000 0.865 121 T HN 0.291 nan 8.240 nan 0.000 0.435 122 L N 1.886 123.136 121.223 0.044 0.000 2.375 122 L HA 0.334 4.675 4.340 0.002 0.000 0.268 122 L C -2.026 174.911 176.870 0.111 0.000 1.058 122 L CA -2.444 52.465 54.840 0.114 0.000 0.803 122 L CB 0.630 42.803 42.059 0.190 0.000 1.212 122 L HN -0.071 nan 8.230 nan 0.000 0.451 123 P HA 0.238 nan 4.420 nan 0.000 0.230 123 P C -0.725 176.622 177.300 0.079 0.000 1.791 123 P CA 0.349 63.504 63.100 0.092 0.000 1.020 123 P CB -0.287 31.463 31.700 0.083 0.000 1.977 124 I N 0.894 121.511 120.570 0.078 0.000 2.465 124 I HA 0.622 4.793 4.170 0.002 0.000 0.291 124 I C 0.819 176.969 176.117 0.055 0.000 1.014 124 I CA -0.126 61.217 61.300 0.071 0.000 1.093 124 I CB 2.006 40.061 38.000 0.090 0.000 1.267 124 I HN 0.357 nan 8.210 nan 0.000 0.431 125 G N 6.483 115.310 108.800 0.045 0.000 2.698 125 G HA2 -0.120 3.842 3.960 0.002 0.000 0.225 125 G HA3 -0.120 3.842 3.960 0.002 0.000 0.225 125 G C -2.973 171.943 174.900 0.027 0.000 1.345 125 G CA -1.270 43.850 45.100 0.034 0.000 0.871 125 G HN 0.417 nan 8.290 nan 0.000 0.540 126 P HA 0.368 nan 4.420 nan 0.000 0.264 126 P C 0.980 178.287 177.300 0.012 0.000 1.183 126 P CA 2.189 65.297 63.100 0.015 0.000 0.763 126 P CB 0.408 32.114 31.700 0.010 0.000 0.807 127 G N 2.188 110.996 108.800 0.015 0.000 2.160 127 G HA2 -0.246 3.715 3.960 0.002 0.000 0.251 127 G HA3 -0.246 3.715 3.960 0.002 0.000 0.251 127 G C 0.504 175.413 174.900 0.014 0.000 1.008 127 G CA 0.513 45.620 45.100 0.012 0.000 0.724 127 G HN 0.743 nan 8.290 nan 0.000 0.514 128 T N -2.734 111.836 114.554 0.026 0.000 3.200 128 T HA 0.606 4.957 4.350 0.002 0.000 0.284 128 T C 1.114 175.842 174.700 0.046 0.000 1.009 128 T CA 0.894 63.019 62.100 0.042 0.000 0.907 128 T CB 1.108 70.005 68.868 0.049 0.000 1.120 128 T HN 1.293 nan 8.240 nan 0.000 0.534 133 P HA 0.376 nan 4.420 nan 0.000 0.269 133 P C -0.754 176.464 177.300 -0.137 0.000 1.215 133 P CA -0.101 62.913 63.100 -0.143 0.000 0.780 133 P CB 0.644 32.156 31.700 -0.313 0.000 0.898 134 K N 2.632 122.946 120.400 -0.144 0.000 2.484 134 K HA 0.355 4.676 4.320 0.002 0.000 0.226 134 K C -2.449 174.115 176.600 -0.059 0.000 1.031 134 K CA -1.699 54.593 56.287 0.008 0.000 1.026 134 K CB 0.956 33.479 32.500 0.040 0.000 1.412 134 K HN 0.331 nan 8.250 nan 0.000 0.492 135 P HA -0.059 nan 4.420 nan 0.000 0.267 135 P C 1.069 178.446 177.300 0.128 0.000 1.200 135 P CA -0.186 62.850 63.100 -0.106 0.000 0.772 135 P CB 0.892 32.590 31.700 -0.003 0.000 0.855 136 V N 3.046 123.032 119.914 0.119 0.000 2.343 136 V HA -0.126 3.995 4.120 0.002 0.000 0.247 136 V C 1.288 177.479 176.094 0.161 0.000 1.051 136 V CA 1.707 64.087 62.300 0.133 0.000 1.036 136 V CB -0.481 31.453 31.823 0.185 0.000 0.654 136 V HN 0.504 nan 8.190 nan 0.000 0.451 137 I N -0.956 119.709 120.570 0.158 0.000 2.722 137 I HA 0.491 4.662 4.170 0.002 0.000 0.295 137 I C -1.632 174.560 176.117 0.125 0.000 1.161 137 I CA -0.630 60.755 61.300 0.142 0.000 1.032 137 I CB 2.175 40.221 38.000 0.077 0.000 1.244 137 I HN -0.018 nan 8.210 nan 0.000 0.421 138 L N 6.998 128.279 121.223 0.097 0.000 2.401 138 L HA 0.614 4.955 4.340 0.002 0.000 0.266 138 L C -1.443 175.454 176.870 0.045 0.000 0.991 138 L CA -0.637 54.232 54.840 0.047 0.000 0.818 138 L CB 2.118 44.148 42.059 -0.049 0.000 1.321 138 L HN 0.418 nan 8.230 nan 0.000 0.413 139 L N 2.120 123.380 121.223 0.061 0.000 2.341 139 L HA 0.674 5.015 4.340 0.002 0.000 0.267 139 L C -0.661 176.209 176.870 -0.000 0.000 1.009 139 L CA -0.315 54.566 54.840 0.070 0.000 0.819 139 L CB 2.024 44.218 42.059 0.226 0.000 1.323 139 L HN 0.521 nan 8.230 nan 0.000 0.425 140 Q N 1.593 121.354 119.800 -0.064 0.000 2.271 140 Q HA 0.607 4.948 4.340 0.002 0.000 0.268 140 Q C -1.978 173.900 176.000 -0.202 0.000 1.021 140 Q CA -0.482 55.248 55.803 -0.121 0.000 0.802 140 Q CB 1.955 30.631 28.738 -0.104 0.000 1.282 140 Q HN 0.580 nan 8.270 nan 0.000 0.431 141 L N 3.825 124.887 121.223 -0.267 0.000 2.272 141 L HA 0.526 4.867 4.340 0.002 0.000 0.289 141 L C -0.501 176.146 176.870 -0.372 0.000 1.032 141 L CA -0.643 54.014 54.840 -0.306 0.000 0.810 141 L CB 1.124 43.007 42.059 -0.294 0.000 1.205 141 L HN 0.563 nan 8.230 nan 0.000 0.422 142 N N 3.862 122.414 118.700 -0.247 0.000 2.446 142 N HA 0.360 5.101 4.740 0.002 0.000 0.265 142 N C -1.087 174.348 175.510 -0.126 0.000 0.975 142 N CA -0.517 52.368 53.050 -0.275 0.000 0.928 142 N CB 1.694 40.101 38.487 -0.134 0.000 1.160 142 N HN 0.215 nan 8.380 nan 0.000 0.495 143 F N 3.178 122.999 119.950 -0.215 0.000 2.445 143 F HA 0.410 4.938 4.527 0.002 0.000 0.359 143 F C 1.172 176.866 175.800 -0.176 0.000 1.101 143 F CA -1.238 56.560 58.000 -0.336 0.000 1.177 143 F CB -0.059 38.430 39.000 -0.852 0.000 1.110 143 F HN 0.294 nan 8.300 nan 0.000 0.522 144 I N -0.625 120.026 120.570 0.135 0.000 3.023 144 I HA 0.539 4.711 4.170 0.002 0.000 0.312 144 I C -0.138 176.057 176.117 0.130 0.000 1.056 144 I CA -1.471 59.880 61.300 0.084 0.000 1.033 144 I CB 1.847 39.873 38.000 0.043 0.000 1.233 144 I HN 0.389 nan 8.210 nan 0.000 0.462 145 K N 2.317 122.768 120.400 0.085 0.000 2.430 145 K HA 0.198 4.520 4.320 0.002 0.000 0.280 145 K C 0.928 177.592 176.600 0.105 0.000 1.063 145 K CA 1.275 57.617 56.287 0.092 0.000 1.071 145 K CB -0.127 32.405 32.500 0.053 0.000 0.899 145 K HN 1.091 nan 8.250 nan 0.000 0.473 146 G N 2.376 111.252 108.800 0.127 0.000 2.155 146 G HA2 -0.233 3.729 3.960 0.002 0.000 0.257 146 G HA3 -0.233 3.729 3.960 0.002 0.000 0.257 146 G C 0.226 175.203 174.900 0.129 0.000 0.983 146 G CA 0.107 45.269 45.100 0.104 0.000 0.676 146 G HN 1.079 nan 8.290 nan 0.000 0.528 147 G N -1.735 107.185 108.800 0.200 0.000 2.548 147 G HA2 0.724 4.685 3.960 0.002 0.000 0.301 147 G HA3 0.724 4.685 3.960 0.002 0.000 0.301 147 G C -1.836 173.254 174.900 0.317 0.000 1.349 147 G CA -0.106 45.124 45.100 0.217 0.000 0.792 147 G HN 1.346 nan 8.290 nan 0.000 0.481 148 L N -0.179 121.218 121.223 0.291 0.000 2.464 148 L HA 0.781 5.123 4.340 0.002 0.000 0.266 148 L C -1.282 175.732 176.870 0.241 0.000 0.965 148 L CA -0.645 54.381 54.840 0.310 0.000 0.833 148 L CB 1.809 44.056 42.059 0.312 0.000 1.296 148 L HN 0.484 nan 8.230 nan 0.000 0.405 149 I N 5.655 126.317 120.570 0.154 0.000 2.355 149 I HA 0.354 4.525 4.170 0.002 0.000 0.288 149 I C -0.945 175.202 176.117 0.050 0.000 0.999 149 I CA -0.731 60.646 61.300 0.128 0.000 1.163 149 I CB 1.725 39.789 38.000 0.107 0.000 1.316 149 I HN 0.468 nan 8.210 nan 0.000 0.454 150 L N 7.218 128.469 121.223 0.048 0.000 2.264 150 L HA 0.524 4.865 4.340 0.002 0.000 0.289 150 L C -0.306 176.539 176.870 -0.043 0.000 1.044 150 L CA 0.576 55.364 54.840 -0.086 0.000 0.807 150 L CB 1.246 43.203 42.059 -0.170 0.000 1.192 150 L HN 0.484 nan 8.230 nan 0.000 0.425 151 T N 4.726 119.244 114.554 -0.060 0.000 2.797 151 T HA 0.635 4.986 4.350 0.002 0.000 0.279 151 T C -0.691 173.993 174.700 -0.028 0.000 0.991 151 T CA -0.432 61.651 62.100 -0.029 0.000 0.979 151 T CB 1.547 70.408 68.868 -0.011 0.000 0.943 151 T HN 0.366 nan 8.240 nan 0.000 0.444 152 V N 3.903 123.807 119.914 -0.016 0.000 2.448 152 V HA 0.463 4.585 4.120 0.002 0.000 0.295 152 V C -0.378 175.712 176.094 -0.007 0.000 1.025 152 V CA -1.026 61.280 62.300 0.010 0.000 0.859 152 V CB 1.636 33.481 31.823 0.037 0.000 0.988 152 V HN 0.754 nan 8.190 nan 0.000 0.431 153 N N 2.716 121.429 118.700 0.021 0.000 2.408 153 N HA 0.689 5.430 4.740 0.002 0.000 0.280 153 N C 0.039 175.652 175.510 0.173 0.000 1.002 153 N CA -0.031 53.066 53.050 0.078 0.000 0.907 153 N CB 1.955 40.453 38.487 0.019 0.000 1.161 153 N HN 0.921 nan 8.380 nan 0.000 0.488 154 G N 0.812 109.696 108.800 0.142 0.000 2.470 154 G HA2 0.210 4.172 3.960 0.002 0.000 0.320 154 G HA3 0.210 4.172 3.960 0.002 0.000 0.320 154 G C -0.774 174.072 174.900 -0.090 0.000 1.245 154 G CA -0.430 44.702 45.100 0.053 0.000 0.935 154 G HN 0.302 nan 8.290 nan 0.000 0.476 155 Q N 0.922 120.582 119.800 -0.233 0.000 2.271 155 Q HA -0.015 4.327 4.340 0.002 0.000 0.273 155 Q C 0.816 176.637 176.000 -0.298 0.000 1.051 155 Q CA -0.242 55.168 55.803 -0.655 0.000 0.901 155 Q CB 0.497 28.965 28.738 -0.450 0.000 1.174 155 Q HN 0.765 nan 8.270 nan 0.000 0.385 156 H N 3.266 122.116 119.070 -0.366 0.000 2.457 156 H HA -0.034 4.523 4.556 0.002 0.000 0.294 156 H C 1.363 176.615 175.328 -0.127 0.000 1.064 156 H CA 1.445 57.385 56.048 -0.180 0.000 1.330 156 H CB 0.230 29.925 29.762 -0.113 0.000 1.395 156 H HN 0.765 nan 8.280 nan 0.000 0.541 157 G N -0.432 108.373 108.800 0.008 0.000 2.422 157 G HA2 -0.150 3.811 3.960 0.002 0.000 0.218 157 G HA3 -0.150 3.811 3.960 0.002 0.000 0.218 157 G C 1.874 176.754 174.900 -0.034 0.000 1.140 157 G CA 0.738 45.826 45.100 -0.020 0.000 0.775 157 G HN 0.515 nan 8.290 nan 0.000 0.545 158 A N -0.091 122.689 122.820 -0.066 0.000 2.016 158 A HA 0.517 4.839 4.320 0.002 0.000 0.217 158 A C 1.172 178.694 177.584 -0.103 0.000 1.162 158 A CA 1.276 53.255 52.037 -0.098 0.000 0.662 158 A CB -0.286 18.669 19.000 -0.075 0.000 0.812 158 A HN 0.613 nan 8.150 nan 0.000 0.450 159 M N -0.458 119.098 119.600 -0.073 0.000 2.414 159 M HA 0.500 4.981 4.480 0.002 0.000 0.287 159 M C -2.080 174.138 176.300 -0.137 0.000 1.181 159 M CA -0.987 54.251 55.300 -0.103 0.000 0.933 159 M CB 1.627 34.160 32.600 -0.111 0.000 1.732 159 M HN 0.115 nan 8.290 nan 0.000 0.486 160 D N 2.386 122.732 120.400 -0.091 0.000 2.478 160 D HA 0.314 4.955 4.640 0.002 0.000 0.269 160 D C 0.715 176.878 176.300 -0.228 0.000 1.232 160 D CA -0.615 53.306 54.000 -0.131 0.000 1.059 160 D CB 0.595 41.443 40.800 0.080 0.000 1.104 160 D HN 0.795 nan 8.370 nan 0.000 0.566 161 M N 0.012 119.466 119.600 -0.243 0.000 2.254 161 M HA -0.021 4.460 4.480 0.002 0.000 0.265 161 M C 1.273 177.431 176.300 -0.236 0.000 1.066 161 M CA 1.176 56.233 55.300 -0.406 0.000 1.123 161 M CB -0.389 31.712 32.600 -0.832 0.000 1.388 161 M HN 0.345 nan 8.290 nan 0.000 0.425 162 V N 0.073 119.929 119.914 -0.096 0.000 2.295 162 V HA -0.186 3.935 4.120 0.002 0.000 0.246 162 V C 2.455 178.524 176.094 -0.041 0.000 1.049 162 V CA 2.060 64.342 62.300 -0.029 0.000 1.024 162 V CB -1.843 30.003 31.823 0.037 0.000 0.648 162 V HN 0.637 nan 8.190 nan 0.000 0.447 163 G N -1.371 107.393 108.800 -0.061 0.000 2.418 163 G HA2 -0.338 3.623 3.960 0.002 0.000 0.217 163 G HA3 -0.338 3.623 3.960 0.002 0.000 0.217 163 G C 1.539 176.394 174.900 -0.076 0.000 1.158 163 G CA 0.996 46.044 45.100 -0.086 0.000 0.771 163 G HN 0.537 nan 8.290 nan 0.000 0.545 164 Q N -0.035 119.697 119.800 -0.112 0.000 2.124 164 Q HA -0.133 4.208 4.340 0.002 0.000 0.202 164 Q C 2.143 178.107 176.000 -0.060 0.000 0.977 164 Q CA 1.722 57.464 55.803 -0.102 0.000 0.850 164 Q CB -0.221 28.401 28.738 -0.194 0.000 0.901 164 Q HN 0.443 nan 8.270 nan 0.000 0.429 165 D N -0.267 120.091 120.400 -0.070 0.000 2.123 165 D HA -0.159 4.482 4.640 0.002 0.000 0.196 165 D C 1.712 178.018 176.300 0.011 0.000 0.992 165 D CA 1.611 55.621 54.000 0.017 0.000 0.833 165 D CB -0.203 40.610 40.800 0.021 0.000 0.954 165 D HN 0.387 nan 8.370 nan 0.000 0.455 166 A N -0.113 122.692 122.820 -0.024 0.000 1.883 166 A HA -0.149 4.173 4.320 0.002 0.000 0.217 166 A C 2.568 180.091 177.584 -0.101 0.000 1.186 166 A CA 1.874 53.874 52.037 -0.062 0.000 0.624 166 A CB -0.920 18.056 19.000 -0.040 0.000 0.822 166 A HN 0.216 nan 8.150 nan 0.000 0.444 167 V N 0.138 120.037 119.914 -0.024 0.000 2.295 167 V HA -0.270 3.852 4.120 0.002 0.000 0.246 167 V C 2.427 178.541 176.094 0.033 0.000 1.049 167 V CA 2.074 64.411 62.300 0.063 0.000 1.024 167 V CB -0.720 31.160 31.823 0.096 0.000 0.648 167 V HN 0.575 nan 8.190 nan 0.000 0.447 168 I N -0.250 120.329 120.570 0.015 0.000 2.226 168 I HA -0.260 3.911 4.170 0.002 0.000 0.245 168 I C 2.725 178.667 176.117 -0.292 0.000 1.100 168 I CA 1.759 63.088 61.300 0.049 0.000 1.374 168 I CB -0.429 37.691 38.000 0.199 0.000 1.057 168 I HN 0.219 nan 8.210 nan 0.000 0.413 169 R N 1.326 121.494 120.500 -0.555 0.000 2.091 169 R HA -0.161 4.181 4.340 0.002 0.000 0.238 169 R C 2.289 178.153 176.300 -0.726 0.000 1.136 169 R CA 1.504 56.986 56.100 -1.030 0.000 0.959 169 R CB -0.175 29.737 30.300 -0.648 0.000 0.856 169 R HN 0.321 nan 8.270 nan 0.000 0.437 170 L N 0.553 121.385 121.223 -0.651 0.000 2.141 170 L HA -0.145 4.196 4.340 0.002 0.000 0.209 170 L C 2.417 178.742 176.870 -0.908 0.000 1.094 170 L CA 0.398 54.685 54.840 -0.922 0.000 0.763 170 L CB -0.480 40.771 42.059 -1.348 0.000 0.908 170 L HN 0.290 nan 8.230 nan 0.000 0.437 171 L N -0.415 120.353 121.223 -0.759 0.000 2.012 171 L HA -0.235 4.107 4.340 0.002 0.000 0.210 171 L C 2.723 179.492 176.870 -0.168 0.000 1.073 171 L CA 1.999 56.619 54.840 -0.366 0.000 0.748 171 L CB -0.712 41.394 42.059 0.079 0.000 0.891 171 L HN 0.131 nan 8.230 nan 0.000 0.431 172 S N -0.822 114.697 115.700 -0.303 0.000 2.359 172 S HA -0.257 4.214 4.470 0.002 0.000 0.224 172 S C 2.076 176.513 174.600 -0.271 0.000 1.035 172 S CA 1.745 59.648 58.200 -0.495 0.000 1.018 172 S CB -0.234 62.332 63.200 -1.056 0.000 0.876 172 S HN 0.553 nan 8.310 nan 0.000 0.448 173 K N 0.740 120.982 120.400 -0.264 0.000 2.032 173 K HA -0.094 4.228 4.320 0.002 0.000 0.209 173 K C 2.428 178.992 176.600 -0.060 0.000 1.048 173 K CA 1.328 57.553 56.287 -0.103 0.000 0.927 173 K CB -0.481 32.031 32.500 0.021 0.000 0.712 173 K HN 0.448 nan 8.250 nan 0.000 0.441 174 A N 1.143 123.925 122.820 -0.063 0.000 1.908 174 A HA -0.201 4.120 4.320 0.002 0.000 0.218 174 A C 2.458 179.988 177.584 -0.091 0.000 1.181 174 A CA 1.626 53.590 52.037 -0.122 0.000 0.627 174 A CB -1.017 17.912 19.000 -0.118 0.000 0.818 174 A HN 0.442 nan 8.150 nan 0.000 0.445 175 C N -0.932 118.333 119.300 -0.057 0.000 2.425 175 C HA -0.075 4.386 4.460 0.002 0.000 0.277 175 C C 2.715 177.704 174.990 -0.001 0.000 1.280 175 C CA 1.113 60.130 59.018 -0.002 0.000 1.744 175 C CB -1.320 26.489 27.740 0.115 0.000 1.989 175 C HN 0.583 nan 8.230 nan 0.000 0.491 176 R N 0.595 121.080 120.500 -0.024 0.000 2.276 176 R HA -0.003 4.339 4.340 0.002 0.000 0.203 176 R C 0.758 177.031 176.300 -0.045 0.000 1.017 176 R CA 0.525 56.608 56.100 -0.028 0.000 1.010 176 R CB -0.317 29.960 30.300 -0.038 0.000 0.900 176 R HN 0.484 nan 8.270 nan 0.000 0.469 177 N N 1.277 119.935 118.700 -0.069 0.000 2.754 177 N HA -0.145 4.596 4.740 0.002 0.000 0.248 177 N C -1.683 173.767 175.510 -0.100 0.000 1.093 177 N CA 0.706 53.699 53.050 -0.096 0.000 0.699 177 N CB -0.986 37.457 38.487 -0.073 0.000 1.016 177 N HN 0.169 nan 8.380 nan 0.000 0.552 178 D N 0.479 120.824 120.400 -0.093 0.000 2.210 178 D HA 0.357 4.998 4.640 0.002 0.000 0.249 178 D C -1.970 174.274 176.300 -0.094 0.000 1.078 178 D CA -1.028 52.930 54.000 -0.069 0.000 0.875 178 D CB 0.865 41.643 40.800 -0.036 0.000 1.175 178 D HN 0.203 nan 8.370 nan 0.000 0.440 179 P HA 0.142 nan 4.420 nan 0.000 0.272 179 P C -0.431 176.910 177.300 0.068 0.000 1.223 179 P CA -0.304 62.737 63.100 -0.098 0.000 0.784 179 P CB 0.455 32.124 31.700 -0.052 0.000 0.923 180 F N 0.492 120.392 119.950 -0.083 0.000 2.399 180 F HA 0.205 4.733 4.527 0.002 0.000 0.342 180 F C 1.714 177.484 175.800 -0.051 0.000 1.106 180 F CA -0.890 57.060 58.000 -0.084 0.000 1.196 180 F CB -0.139 38.812 39.000 -0.081 0.000 1.163 180 F HN 0.233 nan 8.300 nan 0.000 0.547 181 T N -1.262 113.377 114.554 0.142 0.000 2.828 181 T HA 0.166 4.518 4.350 0.002 0.000 0.290 181 T C 1.060 175.805 174.700 0.076 0.000 1.019 181 T CA -0.539 61.605 62.100 0.074 0.000 1.031 181 T CB 0.849 69.737 68.868 0.033 0.000 1.001 181 T HN 0.656 nan 8.240 nan 0.000 0.531 182 E N 0.063 120.295 120.200 0.055 0.000 2.085 182 E HA -0.189 4.162 4.350 0.002 0.000 0.194 182 E C 2.089 178.718 176.600 0.047 0.000 0.994 182 E CA 1.058 57.490 56.400 0.052 0.000 0.801 182 E CB -0.036 29.686 29.700 0.038 0.000 0.743 182 E HN 0.760 nan 8.360 nan 0.000 0.453 183 E N 1.162 121.382 120.200 0.033 0.000 2.110 183 E HA -0.232 4.119 4.350 0.002 0.000 0.193 183 E C 1.723 178.337 176.600 0.024 0.000 0.988 183 E CA 1.216 57.633 56.400 0.028 0.000 0.804 183 E CB 0.090 29.801 29.700 0.018 0.000 0.745 183 E HN 0.330 nan 8.360 nan 0.000 0.458 184 E N -0.386 119.816 120.200 0.004 0.000 2.051 184 E HA -0.166 4.185 4.350 0.002 0.000 0.192 184 E C 2.202 178.797 176.600 -0.008 0.000 0.991 184 E CA 1.166 57.539 56.400 -0.045 0.000 0.799 184 E CB -0.068 29.546 29.700 -0.144 0.000 0.748 184 E HN 0.231 nan 8.360 nan 0.000 0.449 185 M N 0.339 119.971 119.600 0.052 0.000 2.117 185 M HA -0.114 4.367 4.480 0.002 0.000 0.262 185 M C 2.321 178.684 176.300 0.104 0.000 1.065 185 M CA 1.434 56.797 55.300 0.105 0.000 1.114 185 M CB -1.042 31.640 32.600 0.137 0.000 1.361 185 M HN 0.105 nan 8.290 nan 0.000 0.408 186 T N 1.262 115.866 114.554 0.083 0.000 2.708 186 T HA -0.083 4.269 4.350 0.002 0.000 0.266 186 T C 1.902 176.666 174.700 0.106 0.000 1.037 186 T CA 1.775 63.925 62.100 0.083 0.000 1.146 186 T CB -0.353 68.550 68.868 0.059 0.000 0.865 186 T HN 0.488 nan 8.240 nan 0.000 0.435 187 A N 1.791 124.672 122.820 0.103 0.000 1.933 187 A HA -0.050 4.271 4.320 0.002 0.000 0.218 187 A C 2.217 179.927 177.584 0.209 0.000 1.175 187 A CA 1.312 53.440 52.037 0.152 0.000 0.628 187 A CB -0.580 18.490 19.000 0.117 0.000 0.814 187 A HN 0.329 nan 8.150 nan 0.000 0.444 188 M N -0.505 119.199 119.600 0.174 0.000 2.539 188 M HA -0.062 4.419 4.480 0.002 0.000 0.261 188 M C 0.429 176.958 176.300 0.383 0.000 1.069 188 M CA 1.164 56.629 55.300 0.274 0.000 1.081 188 M CB -1.320 31.400 32.600 0.200 0.000 1.412 188 M HN 0.531 nan 8.290 nan 0.000 0.482 189 N N -0.890 117.963 118.700 0.255 0.000 2.143 189 N HA 0.259 5.001 4.740 0.002 0.000 0.229 189 N C -0.496 175.094 175.510 0.133 0.000 1.294 189 N CA -0.165 53.011 53.050 0.211 0.000 0.883 189 N CB 0.910 39.514 38.487 0.195 0.000 1.148 189 N HN 0.151 nan 8.380 nan 0.000 0.511 190 L N 1.123 122.442 121.223 0.160 0.000 2.525 190 L HA 0.032 4.373 4.340 0.002 0.000 0.278 190 L C 0.420 177.341 176.870 0.086 0.000 1.218 190 L CA 0.121 55.027 54.840 0.111 0.000 0.878 190 L CB 0.193 42.316 42.059 0.105 0.000 1.127 190 L HN 0.172 nan 8.230 nan 0.000 0.492 191 D N 1.823 122.237 120.400 0.025 0.000 2.425 191 D HA 0.029 4.670 4.640 0.002 0.000 0.247 191 D C 1.075 177.370 176.300 -0.008 0.000 1.147 191 D CA 0.187 54.189 54.000 0.004 0.000 0.879 191 D CB 0.822 41.617 40.800 -0.009 0.000 1.179 191 D HN 0.339 nan 8.370 nan 0.000 0.456 192 R N 3.019 123.523 120.500 0.007 0.000 2.112 192 R HA -0.031 4.310 4.340 0.002 0.000 0.216 192 R C 1.926 178.205 176.300 -0.034 0.000 1.080 192 R CA 0.720 56.838 56.100 0.030 0.000 0.996 192 R CB -0.147 30.173 30.300 0.032 0.000 0.902 192 R HN 0.495 nan 8.270 nan 0.000 0.449 193 K N 1.251 121.627 120.400 -0.040 0.000 2.362 193 K HA -0.047 4.275 4.320 0.002 0.000 0.200 193 K C 1.155 177.690 176.600 -0.108 0.000 1.046 193 K CA 1.736 57.999 56.287 -0.040 0.000 0.952 193 K CB 0.005 32.504 32.500 -0.002 0.000 0.753 193 K HN 0.127 nan 8.250 nan 0.000 0.466 194 T N -2.278 112.194 114.554 -0.138 0.000 3.054 194 T HA 0.213 4.565 4.350 0.002 0.000 0.255 194 T C 1.493 176.043 174.700 -0.249 0.000 1.035 194 T CA -0.469 61.499 62.100 -0.219 0.000 0.941 194 T CB -0.056 68.722 68.868 -0.149 0.000 1.026 194 T HN 0.217 nan 8.240 nan 0.000 0.533 195 I N 1.446 121.881 120.570 -0.225 0.000 2.676 195 I HA 0.111 4.283 4.170 0.002 0.000 0.259 195 I C -0.225 175.743 176.117 -0.249 0.000 1.194 195 I CA 0.680 61.826 61.300 -0.256 0.000 1.473 195 I CB 0.409 38.202 38.000 -0.346 0.000 1.096 195 I HN 0.078 nan 8.210 nan 0.000 0.443 196 V N 3.159 122.914 119.914 -0.265 0.000 2.313 196 V HA 0.316 4.437 4.120 0.002 0.000 0.278 196 V C -2.293 173.549 176.094 -0.420 0.000 1.017 196 V CA -1.588 60.561 62.300 -0.252 0.000 0.823 196 V CB 0.672 32.406 31.823 -0.148 0.000 1.010 196 V HN 0.070 nan 8.190 nan 0.000 0.443 197 P HA 0.199 nan 4.420 nan 0.000 0.271 197 P C -0.608 176.522 177.300 -0.283 0.000 1.220 197 P CA 0.034 62.926 63.100 -0.347 0.000 0.768 197 P CB 0.228 31.818 31.700 -0.184 0.000 0.848 198 Y N 1.174 121.405 120.300 -0.115 0.000 2.357 198 Y HA 0.173 4.725 4.550 0.002 0.000 0.340 198 Y C 1.184 177.032 175.900 -0.085 0.000 1.260 198 Y CA -0.932 57.102 58.100 -0.111 0.000 1.425 198 Y CB 0.333 38.718 38.460 -0.124 0.000 1.326 198 Y HN 0.106 nan 8.280 nan 0.000 0.580 199 L N 1.665 122.939 121.223 0.085 0.000 2.395 199 L HA 0.224 4.565 4.340 0.002 0.000 0.269 199 L C 0.140 177.073 176.870 0.106 0.000 1.133 199 L CA -0.363 54.489 54.840 0.020 0.000 0.812 199 L CB 0.678 42.650 42.059 -0.145 0.000 1.125 199 L HN 0.609 nan 8.230 nan 0.000 0.452 200 E N 2.771 123.031 120.200 0.100 0.000 2.283 200 E HA 0.068 4.419 4.350 0.002 0.000 0.278 200 E C -0.397 176.283 176.600 0.133 0.000 1.027 200 E CA -0.405 56.059 56.400 0.107 0.000 0.843 200 E CB 0.490 30.234 29.700 0.073 0.000 1.062 200 E HN 0.560 nan 8.360 nan 0.000 0.401 201 N N 2.369 121.141 118.700 0.120 0.000 2.740 201 N HA -0.289 4.452 4.740 0.002 0.000 0.248 201 N C -1.408 174.184 175.510 0.137 0.000 1.062 201 N CA 0.851 53.961 53.050 0.100 0.000 0.704 201 N CB -1.553 36.974 38.487 0.067 0.000 0.968 201 N HN 0.427 nan 8.380 nan 0.000 0.547 202 Y N 0.557 120.876 120.300 0.031 0.000 2.330 202 Y HA 0.437 4.988 4.550 0.002 0.000 0.336 202 Y C 1.734 177.658 175.900 0.040 0.000 1.036 202 Y CA 0.420 58.545 58.100 0.043 0.000 1.125 202 Y CB 0.975 39.471 38.460 0.061 0.000 1.194 202 Y HN 0.180 nan 8.280 nan 0.000 0.469 203 T N 3.454 117.740 114.554 -0.446 0.000 3.205 203 T HA 0.322 4.673 4.350 0.002 0.000 0.238 203 T C -0.051 174.405 174.700 -0.406 0.000 0.974 203 T CA 0.178 62.100 62.100 -0.297 0.000 1.246 203 T CB 0.147 68.910 68.868 -0.175 0.000 1.007 203 T HN 0.503 nan 8.240 nan 0.000 0.414 204 I N 0.269 120.477 120.570 -0.603 0.000 2.842 204 I HA 0.623 4.794 4.170 0.002 0.000 0.297 204 I C -1.180 174.685 176.117 -0.419 0.000 1.380 204 I CA -0.579 60.460 61.300 -0.435 0.000 1.018 204 I CB 1.967 39.893 38.000 -0.124 0.000 1.311 204 I HN 0.629 nan 8.210 nan 0.000 0.439 205 G N 4.769 113.475 108.800 -0.156 0.000 2.663 205 G HA2 0.444 4.405 3.960 0.002 0.000 0.299 205 G HA3 0.444 4.405 3.960 0.002 0.000 0.299 205 G C -2.766 172.160 174.900 0.042 0.000 1.372 205 G CA -0.534 44.575 45.100 0.015 0.000 0.781 205 G HN 0.328 nan 8.290 nan 0.000 0.491 206 P HA -0.011 nan 4.420 nan 0.000 0.225 206 P C 0.929 178.243 177.300 0.023 0.000 1.148 206 P CA 0.916 64.016 63.100 -0.000 0.000 0.779 206 P CB 0.383 32.090 31.700 0.012 0.000 0.780 207 E N 0.297 120.549 120.200 0.087 0.000 2.171 207 E HA -0.136 4.216 4.350 0.002 0.000 0.197 207 E C 1.645 178.275 176.600 0.050 0.000 0.997 207 E CA 1.537 57.984 56.400 0.077 0.000 0.810 207 E CB -0.715 29.030 29.700 0.076 0.000 0.738 207 E HN 0.294 nan 8.360 nan 0.000 0.467 208 V N -1.703 118.216 119.914 0.008 0.000 3.271 208 V HA 0.173 4.294 4.120 0.002 0.000 0.327 208 V C -0.233 175.744 176.094 -0.195 0.000 1.389 208 V CA -0.541 61.706 62.300 -0.089 0.000 1.156 208 V CB -0.175 31.529 31.823 -0.199 0.000 1.103 208 V HN -0.150 nan 8.190 nan 0.000 0.453 209 D N 2.214 122.487 120.400 -0.211 0.000 2.571 209 D HA 0.060 4.701 4.640 0.002 0.000 0.231 209 D C 1.071 177.024 176.300 -0.579 0.000 1.133 209 D CA 1.214 54.940 54.000 -0.456 0.000 0.862 209 D CB -0.050 40.470 40.800 -0.466 0.000 1.179 209 D HN 0.595 nan 8.370 nan 0.000 0.474 210 H N 0.766 119.607 119.070 -0.382 0.000 3.211 210 H HA -0.188 4.369 4.556 0.002 0.000 0.240 210 H C 0.393 175.429 175.328 -0.487 0.000 1.148 210 H CA 1.037 56.741 56.048 -0.574 0.000 1.160 210 H CB -1.249 27.799 29.762 -1.189 0.000 1.232 210 H HN 0.596 nan 8.280 nan 0.000 0.321 211 Q N -0.087 119.561 119.800 -0.252 0.000 2.164 211 Q HA 0.391 4.733 4.340 0.002 0.000 0.226 211 Q C 0.220 176.147 176.000 -0.123 0.000 0.813 211 Q CA 0.123 55.848 55.803 -0.131 0.000 0.978 211 Q CB 1.542 30.241 28.738 -0.064 0.000 1.149 211 Q HN 0.314 nan 8.270 nan 0.000 0.489 212 I N 1.024 121.494 120.570 -0.166 0.000 2.436 212 I HA 0.255 4.426 4.170 0.002 0.000 0.289 212 I C -0.280 175.785 176.117 -0.087 0.000 1.010 212 I CA -1.038 60.184 61.300 -0.130 0.000 1.098 212 I CB 2.157 40.031 38.000 -0.210 0.000 1.266 212 I HN -0.244 nan 8.210 nan 0.000 0.434 213 V N 6.577 126.466 119.914 -0.041 0.000 2.637 213 V HA 0.182 4.303 4.120 0.002 0.000 0.296 213 V C 0.304 176.381 176.094 -0.028 0.000 1.046 213 V CA -0.066 62.217 62.300 -0.029 0.000 1.066 213 V CB 0.720 32.538 31.823 -0.009 0.000 0.968 213 V HN 0.658 nan 8.190 nan 0.000 0.483 214 K N 2.496 122.878 120.400 -0.030 0.000 2.385 214 K HA 0.645 4.966 4.320 0.002 0.000 0.248 214 K C 0.907 177.497 176.600 -0.017 0.000 0.955 214 K CA -0.326 55.945 56.287 -0.026 0.000 0.816 214 K CB 2.030 34.507 32.500 -0.038 0.000 1.250 214 K HN 0.609 nan 8.250 nan 0.000 0.434 215 A N 1.376 124.188 122.820 -0.013 0.000 2.024 215 A HA -0.174 4.148 4.320 0.002 0.000 0.220 215 A C 1.064 178.642 177.584 -0.009 0.000 1.164 215 A CA 2.084 54.116 52.037 -0.009 0.000 0.643 215 A CB -0.445 18.550 19.000 -0.007 0.000 0.806 215 A HN 0.828 nan 8.150 nan 0.000 0.451 216 D N -1.204 119.189 120.400 -0.012 0.000 2.342 216 D HA 0.223 4.864 4.640 0.002 0.000 0.221 216 D C -0.155 176.138 176.300 -0.011 0.000 1.101 216 D CA -0.026 53.968 54.000 -0.011 0.000 0.837 216 D CB -0.193 40.600 40.800 -0.011 0.000 0.938 216 D HN 0.108 nan 8.370 nan 0.000 0.508 217 V N 0.721 120.628 119.914 -0.013 0.000 2.483 217 V HA 0.670 4.791 4.120 0.002 0.000 0.297 217 V C 0.353 176.441 176.094 -0.009 0.000 1.027 217 V CA -1.520 60.773 62.300 -0.011 0.000 0.855 217 V CB 1.305 33.117 31.823 -0.018 0.000 0.995 217 V HN 0.302 nan 8.190 nan 0.000 0.424 218 A N 3.426 126.242 122.820 -0.006 0.000 2.445 218 A HA 0.833 5.154 4.320 0.002 0.000 0.242 218 A C 0.837 178.417 177.584 -0.006 0.000 1.075 218 A CA 0.881 52.915 52.037 -0.005 0.000 0.777 218 A CB 0.216 19.213 19.000 -0.005 0.000 1.013 218 A HN 2.010 nan 8.150 nan 0.000 0.493 219 G N -0.671 108.125 108.800 -0.006 0.000 2.350 219 G HA2 0.684 4.645 3.960 0.002 0.000 0.282 219 G HA3 0.684 4.645 3.960 0.002 0.000 0.282 219 G C 0.109 175.009 174.900 0.000 0.000 1.314 219 G CA 0.482 45.578 45.100 -0.005 0.000 0.915 219 G HN 2.879 nan 8.290 nan 0.000 0.499 220 G N -1.258 107.545 108.800 0.005 0.000 2.343 220 G HA2 0.425 4.386 3.960 0.002 0.000 0.562 220 G HA3 0.425 4.386 3.960 0.002 0.000 0.562 220 G C -1.671 173.242 174.900 0.022 0.000 1.269 220 G CA 0.145 45.252 45.100 0.013 0.000 1.011 220 G HN 1.020 nan 8.290 nan 0.000 0.498 221 D N 0.970 121.387 120.400 0.029 0.000 2.225 221 D HA 0.563 5.205 4.640 0.002 0.000 0.248 221 D C 0.995 177.331 176.300 0.059 0.000 1.096 221 D CA 1.092 55.117 54.000 0.041 0.000 0.863 221 D CB 1.334 42.155 40.800 0.036 0.000 1.156 221 D HN 1.806 nan 8.370 nan 0.000 0.450 222 A N 1.948 124.818 122.820 0.083 0.000 2.364 222 A HA -0.175 4.146 4.320 0.002 0.000 0.288 222 A C 0.298 177.939 177.584 0.094 0.000 1.433 222 A CA 0.156 52.268 52.037 0.125 0.000 0.757 222 A CB -1.723 17.382 19.000 0.176 0.000 1.098 222 A HN 0.359 nan 8.150 nan 0.000 0.380 223 V N 1.794 121.741 119.914 0.056 0.000 2.446 223 V HA 0.148 4.270 4.120 0.002 0.000 0.276 223 V C 0.874 176.985 176.094 0.028 0.000 1.030 223 V CA 0.413 62.733 62.300 0.034 0.000 1.033 223 V CB 0.695 32.525 31.823 0.011 0.000 0.993 223 V HN 0.480 nan 8.190 nan 0.000 0.477 224 L N 6.318 127.563 121.223 0.036 0.000 2.295 224 L HA 0.309 4.651 4.340 0.002 0.000 0.288 224 L C 0.918 177.790 176.870 0.004 0.000 1.079 224 L CA -0.268 54.586 54.840 0.024 0.000 0.830 224 L CB 0.725 42.812 42.059 0.047 0.000 1.200 224 L HN 0.776 nan 8.230 nan 0.000 0.438 225 T N 0.151 114.694 114.554 -0.018 0.000 2.913 225 T HA 0.291 4.642 4.350 0.002 0.000 0.297 225 T C -2.005 172.684 174.700 -0.019 0.000 1.029 225 T CA -1.583 60.503 62.100 -0.023 0.000 1.104 225 T CB 0.943 69.787 68.868 -0.040 0.000 0.964 225 T HN 0.325 nan 8.240 nan 0.000 0.532 226 P HA 0.275 nan 4.420 nan 0.000 0.235 226 P C -0.434 176.856 177.300 -0.016 0.000 1.725 226 P CA -0.389 62.705 63.100 -0.010 0.000 0.894 226 P CB -0.649 31.047 31.700 -0.006 0.000 1.704 227 V N -4.328 115.570 119.914 -0.026 0.000 2.914 227 V HA 0.599 4.720 4.120 0.002 0.000 0.314 227 V C 0.118 176.190 176.094 -0.037 0.000 1.084 227 V CA -1.273 61.009 62.300 -0.031 0.000 0.963 227 V CB 1.841 33.641 31.823 -0.038 0.000 1.025 227 V HN -0.031 nan 8.190 nan 0.000 0.432 228 S N 1.895 117.576 115.700 -0.033 0.000 2.516 228 S HA 0.700 5.172 4.470 0.002 0.000 0.282 228 S C 0.038 174.606 174.600 -0.052 0.000 1.286 228 S CA 0.467 58.647 58.200 -0.034 0.000 1.066 228 S CB -0.264 62.922 63.200 -0.023 0.000 0.884 228 S HN 1.992 nan 8.310 nan 0.000 0.491 229 A N 3.587 126.368 122.820 -0.065 0.000 2.593 229 A HA 0.878 5.199 4.320 0.002 0.000 0.290 229 A C -0.488 177.033 177.584 -0.105 0.000 1.126 229 A CA -0.414 51.559 52.037 -0.106 0.000 0.695 229 A CB 1.486 20.392 19.000 -0.157 0.000 1.290 229 A HN 1.415 nan 8.150 nan 0.000 0.414 230 S N -1.333 114.280 115.700 -0.145 0.000 2.625 230 S HA 0.768 5.239 4.470 0.002 0.000 0.271 230 S C -1.622 172.877 174.600 -0.170 0.000 1.161 230 S CA -0.638 57.510 58.200 -0.087 0.000 0.820 230 S CB 0.720 63.927 63.200 0.012 0.000 1.137 230 S HN 0.890 nan 8.310 nan 0.000 0.470 231 W N 0.479 121.756 121.300 -0.039 0.000 2.551 231 W HA 0.773 5.433 4.660 0.001 0.000 0.330 231 W C 0.051 176.551 176.519 -0.032 0.000 1.063 231 W CA -0.180 57.140 57.345 -0.042 0.000 1.222 231 W CB 2.207 31.594 29.460 -0.121 0.000 1.349 231 W HN 1.077 nan 8.180 nan 0.000 0.536 232 A N 3.303 126.317 122.820 0.323 0.000 2.574 232 A HA 0.705 5.026 4.320 0.002 0.000 0.297 232 A C -1.626 176.047 177.584 0.149 0.000 1.062 232 A CA -0.806 51.276 52.037 0.075 0.000 0.686 232 A CB 0.777 19.807 19.000 0.050 0.000 1.285 232 A HN 0.566 nan 8.150 nan 0.000 0.403 233 F N 0.527 120.437 119.950 -0.065 0.000 2.375 233 F HA 0.616 5.145 4.527 0.003 0.000 0.333 233 F C -0.437 175.198 175.800 -0.275 0.000 1.104 233 F CA -0.198 57.815 58.000 0.021 0.000 1.149 233 F CB 1.271 40.289 39.000 0.030 0.000 1.190 233 F HN 0.463 nan 8.300 nan 0.000 0.533 234 F N 0.304 120.535 119.950 0.468 0.000 2.547 234 F HA 0.341 4.869 4.527 0.002 0.000 0.316 234 F C 0.094 175.991 175.800 0.163 0.000 1.121 234 F CA -0.921 57.248 58.000 0.282 0.000 0.911 234 F CB 2.112 41.375 39.000 0.438 0.000 1.179 234 F HN 0.301 nan 8.300 nan 0.000 0.443 235 T N -0.704 113.917 114.554 0.111 0.000 2.902 235 T HA 0.736 5.087 4.350 0.002 0.000 0.283 235 T C -0.974 173.597 174.700 -0.215 0.000 1.009 235 T CA -0.582 61.567 62.100 0.081 0.000 1.051 235 T CB 1.128 70.044 68.868 0.080 0.000 0.999 235 T HN 0.242 nan 8.240 nan 0.000 0.474 236 F N 1.684 121.675 119.950 0.068 0.000 2.496 236 F HA 0.452 4.981 4.527 0.003 0.000 0.341 236 F C 1.021 176.826 175.800 0.008 0.000 1.134 236 F CA -0.898 57.099 58.000 -0.005 0.000 0.968 236 F CB 1.722 40.665 39.000 -0.096 0.000 1.205 236 F HN 0.882 nan 8.300 nan 0.000 0.436 237 S N 2.839 118.602 115.700 0.105 0.000 2.569 237 S HA 0.152 4.623 4.470 0.002 0.000 0.274 237 S C -1.911 172.727 174.600 0.064 0.000 1.353 237 S CA -0.821 57.417 58.200 0.063 0.000 1.023 237 S CB 0.908 64.119 63.200 0.018 0.000 0.876 237 S HN 0.387 nan 8.310 nan 0.000 0.540 238 P HA -0.115 nan 4.420 nan 0.000 0.216 238 P C 1.382 178.683 177.300 0.001 0.000 1.150 238 P CA 1.353 64.465 63.100 0.020 0.000 0.843 238 P CB 0.059 31.759 31.700 -0.001 0.000 0.787 239 K N -0.473 119.928 120.400 0.002 0.000 2.057 239 K HA -0.071 4.250 4.320 0.002 0.000 0.206 239 K C 2.019 178.629 176.600 0.016 0.000 1.050 239 K CA 1.288 57.574 56.287 -0.002 0.000 0.935 239 K CB -0.539 31.955 32.500 -0.010 0.000 0.715 239 K HN -0.044 nan 8.250 nan 0.000 0.439 240 A N 0.981 123.827 122.820 0.043 0.000 1.933 240 A HA -0.159 4.162 4.320 0.002 0.000 0.218 240 A C 2.070 179.678 177.584 0.040 0.000 1.175 240 A CA 1.359 53.477 52.037 0.135 0.000 0.628 240 A CB -0.362 18.746 19.000 0.181 0.000 0.814 240 A HN 0.248 nan 8.150 nan 0.000 0.444 241 M N 0.685 120.254 119.600 -0.052 0.000 2.132 241 M HA -0.114 4.368 4.480 0.002 0.000 0.263 241 M C 2.500 178.687 176.300 -0.189 0.000 1.065 241 M CA 2.043 57.209 55.300 -0.224 0.000 1.122 241 M CB -1.588 30.855 32.600 -0.263 0.000 1.365 241 M HN 0.663 nan 8.290 nan 0.000 0.411 242 S N -0.213 115.428 115.700 -0.099 0.000 2.402 242 S HA -0.105 4.366 4.470 0.002 0.000 0.229 242 S C 1.697 176.255 174.600 -0.069 0.000 1.021 242 S CA 1.057 59.210 58.200 -0.078 0.000 0.974 242 S CB -0.489 62.684 63.200 -0.045 0.000 0.800 242 S HN 0.541 nan 8.310 nan 0.000 0.484 243 E N 1.266 121.444 120.200 -0.035 0.000 2.107 243 E HA 0.033 4.384 4.350 0.002 0.000 0.191 243 E C 2.067 178.613 176.600 -0.090 0.000 0.982 243 E CA 1.044 57.450 56.400 0.010 0.000 0.809 243 E CB -0.340 29.452 29.700 0.153 0.000 0.756 243 E HN 0.502 nan 8.360 nan 0.000 0.459 244 L N 1.116 122.180 121.223 -0.264 0.000 2.017 244 L HA -0.204 4.137 4.340 0.002 0.000 0.208 244 L C 2.678 179.394 176.870 -0.256 0.000 1.073 244 L CA 1.263 55.837 54.840 -0.443 0.000 0.745 244 L CB -0.390 41.272 42.059 -0.661 0.000 0.894 244 L HN 0.060 nan 8.230 nan 0.000 0.432 245 K N 0.329 120.606 120.400 -0.204 0.000 2.057 245 K HA -0.266 4.056 4.320 0.002 0.000 0.207 245 K C 1.772 178.324 176.600 -0.081 0.000 1.049 245 K CA 2.095 58.302 56.287 -0.132 0.000 0.931 245 K CB -0.093 32.340 32.500 -0.113 0.000 0.714 245 K HN 0.213 nan 8.250 nan 0.000 0.440 246 D N -0.042 120.316 120.400 -0.070 0.000 2.092 246 D HA -0.176 4.465 4.640 0.002 0.000 0.193 246 D C 1.705 177.984 176.300 -0.035 0.000 0.994 246 D CA 1.841 55.817 54.000 -0.039 0.000 0.828 246 D CB -0.111 40.673 40.800 -0.026 0.000 0.963 246 D HN 0.318 nan 8.370 nan 0.000 0.450 247 A N 0.327 123.117 122.820 -0.050 0.000 1.908 247 A HA -0.007 4.314 4.320 0.002 0.000 0.218 247 A C 2.372 179.934 177.584 -0.037 0.000 1.181 247 A CA 2.422 54.437 52.037 -0.037 0.000 0.627 247 A CB -1.117 17.850 19.000 -0.054 0.000 0.818 247 A HN 0.371 nan 8.150 nan 0.000 0.445 248 A N -1.166 121.621 122.820 -0.056 0.000 1.873 248 A HA -0.044 4.277 4.320 0.002 0.000 0.215 248 A C 2.294 179.863 177.584 -0.024 0.000 1.186 248 A CA 2.165 54.176 52.037 -0.043 0.000 0.616 248 A CB -1.312 17.653 19.000 -0.057 0.000 0.823 248 A HN 0.415 nan 8.150 nan 0.000 0.442 249 T N 0.254 114.798 114.554 -0.018 0.000 2.759 249 T HA -0.155 4.196 4.350 0.002 0.000 0.269 249 T C 1.797 176.498 174.700 0.002 0.000 1.042 249 T CA 1.842 63.943 62.100 0.003 0.000 1.140 249 T CB -0.238 68.636 68.868 0.010 0.000 0.864 249 T HN 0.534 nan 8.240 nan 0.000 0.455 250 K N 0.857 121.255 120.400 -0.004 0.000 2.362 250 K HA -0.024 4.297 4.320 0.002 0.000 0.200 250 K C 1.609 178.208 176.600 -0.003 0.000 1.046 250 K CA 1.254 57.540 56.287 -0.002 0.000 0.952 250 K CB 0.086 32.585 32.500 -0.001 0.000 0.753 250 K HN 0.456 nan 8.250 nan 0.000 0.466 251 T N -1.804 112.745 114.554 -0.008 0.000 3.296 251 T HA 0.315 4.666 4.350 0.002 0.000 0.285 251 T C 0.285 174.976 174.700 -0.016 0.000 1.014 251 T CA -0.529 61.564 62.100 -0.010 0.000 0.920 251 T CB -0.111 68.751 68.868 -0.011 0.000 1.143 251 T HN -0.113 nan 8.240 nan 0.000 0.522 252 L N 2.916 124.131 121.223 -0.013 0.000 2.467 252 L HA 0.284 4.625 4.340 0.002 0.000 0.270 252 L C 0.974 177.832 176.870 -0.020 0.000 1.205 252 L CA -0.599 54.229 54.840 -0.020 0.000 0.828 252 L CB 0.357 42.407 42.059 -0.015 0.000 1.101 252 L HN 0.477 nan 8.230 nan 0.000 0.479 253 D N 1.767 122.151 120.400 -0.027 0.000 2.361 253 D HA 0.019 4.661 4.640 0.002 0.000 0.239 253 D C 0.698 176.986 176.300 -0.020 0.000 1.200 253 D CA 0.052 54.039 54.000 -0.023 0.000 0.915 253 D CB 1.426 42.212 40.800 -0.024 0.000 1.170 253 D HN 0.575 nan 8.370 nan 0.000 0.444 254 A N 1.348 124.160 122.820 -0.015 0.000 2.121 254 A HA -0.072 4.249 4.320 0.002 0.000 0.218 254 A C 1.993 179.568 177.584 -0.014 0.000 1.154 254 A CA 1.003 53.034 52.037 -0.011 0.000 0.679 254 A CB -0.349 18.647 19.000 -0.006 0.000 0.795 254 A HN 0.529 nan 8.150 nan 0.000 0.458 255 S N -0.394 115.294 115.700 -0.020 0.000 2.593 255 S HA 0.082 4.553 4.470 0.002 0.000 0.217 255 S C 0.265 174.837 174.600 -0.047 0.000 0.966 255 S CA 0.326 58.511 58.200 -0.026 0.000 0.914 255 S CB 0.122 63.310 63.200 -0.020 0.000 0.776 255 S HN 0.461 nan 8.310 nan 0.000 0.523 256 T N 2.453 116.974 114.554 -0.056 0.000 2.833 256 T HA 0.298 4.649 4.350 0.002 0.000 0.297 256 T C 0.640 175.289 174.700 -0.084 0.000 1.015 256 T CA -0.747 61.293 62.100 -0.101 0.000 0.963 256 T CB 1.526 70.333 68.868 -0.102 0.000 0.955 256 T HN -0.051 nan 8.240 nan 0.000 0.449 257 K N 1.962 122.296 120.400 -0.110 0.000 2.116 257 K HA 0.134 4.455 4.320 0.002 0.000 0.203 257 K C 0.418 177.088 176.600 0.117 0.000 1.052 257 K CA 1.052 57.349 56.287 0.017 0.000 0.952 257 K CB 0.111 32.670 32.500 0.099 0.000 0.729 257 K HN 0.700 nan 8.250 nan 0.000 0.446 258 F N -1.583 118.363 119.950 -0.005 0.000 2.713 258 F HA 0.487 5.015 4.527 0.002 0.000 0.311 258 F C -0.925 174.867 175.800 -0.012 0.000 1.141 258 F CA -1.882 56.112 58.000 -0.010 0.000 0.939 258 F CB 0.903 39.899 39.000 -0.007 0.000 1.325 258 F HN -0.247 nan 8.300 nan 0.000 0.453 259 V N -0.737 119.312 119.914 0.225 0.000 3.141 259 V HA 0.922 5.043 4.120 0.002 0.000 0.312 259 V C -0.338 175.905 176.094 0.248 0.000 1.157 259 V CA -0.401 61.976 62.300 0.129 0.000 1.041 259 V CB 0.967 32.795 31.823 0.009 0.000 1.071 259 V HN 1.387 nan 8.190 nan 0.000 0.441 260 S N 0.001 115.801 115.700 0.166 0.000 2.713 260 S HA 0.399 4.870 4.470 0.002 0.000 0.283 260 S C 0.969 175.584 174.600 0.025 0.000 1.161 260 S CA 0.275 58.550 58.200 0.126 0.000 0.999 260 S CB 1.172 64.461 63.200 0.148 0.000 1.039 260 S HN 0.916 nan 8.310 nan 0.000 0.548 261 T N 1.158 115.705 114.554 -0.012 0.000 2.665 261 T HA -0.175 4.176 4.350 0.002 0.000 0.268 261 T C 1.405 175.989 174.700 -0.193 0.000 1.035 261 T CA 1.921 63.939 62.100 -0.137 0.000 1.151 261 T CB -0.707 68.085 68.868 -0.127 0.000 0.862 261 T HN 0.784 nan 8.240 nan 0.000 0.438 262 D N 0.836 121.235 120.400 -0.003 0.000 2.104 262 D HA -0.142 4.499 4.640 0.002 0.000 0.194 262 D C 1.706 178.077 176.300 0.120 0.000 0.994 262 D CA 1.161 55.253 54.000 0.154 0.000 0.830 262 D CB -0.173 40.820 40.800 0.322 0.000 0.959 262 D HN 0.266 nan 8.370 nan 0.000 0.452 263 D N 0.414 120.846 120.400 0.052 0.000 2.104 263 D HA -0.154 4.487 4.640 0.002 0.000 0.194 263 D C 1.974 178.248 176.300 -0.043 0.000 0.994 263 D CA 1.427 55.421 54.000 -0.010 0.000 0.830 263 D CB -0.460 40.324 40.800 -0.027 0.000 0.959 263 D HN 0.277 nan 8.370 nan 0.000 0.452 264 A N 0.576 123.348 122.820 -0.079 0.000 1.898 264 A HA -0.123 4.199 4.320 0.002 0.000 0.216 264 A C 2.165 179.673 177.584 -0.126 0.000 1.181 264 A CA 0.996 52.963 52.037 -0.117 0.000 0.620 264 A CB -0.676 18.221 19.000 -0.171 0.000 0.819 264 A HN 0.234 nan 8.150 nan 0.000 0.442 265 L N -0.034 121.058 121.223 -0.219 0.000 2.056 265 L HA -0.070 4.272 4.340 0.002 0.000 0.207 265 L C 2.504 179.452 176.870 0.130 0.000 1.078 265 L CA 2.486 57.172 54.840 -0.256 0.000 0.749 265 L CB -0.721 40.902 42.059 -0.727 0.000 0.901 265 L HN 0.291 nan 8.230 nan 0.000 0.433 266 S N 0.002 115.865 115.700 0.271 0.000 2.359 266 S HA -0.207 4.265 4.470 0.002 0.000 0.224 266 S C 2.109 176.803 174.600 0.158 0.000 1.035 266 S CA 1.252 59.643 58.200 0.318 0.000 1.018 266 S CB -0.717 62.547 63.200 0.107 0.000 0.876 266 S HN 0.677 nan 8.310 nan 0.000 0.448 267 A N 0.953 123.797 122.820 0.039 0.000 1.902 267 A HA -0.094 4.228 4.320 0.002 0.000 0.217 267 A C 1.917 179.613 177.584 0.186 0.000 1.181 267 A CA 1.534 53.616 52.037 0.076 0.000 0.623 267 A CB -0.905 18.095 19.000 -0.001 0.000 0.818 267 A HN 0.489 nan 8.150 nan 0.000 0.443 268 F N 0.544 120.510 119.950 0.027 0.000 2.134 268 F HA -0.154 4.374 4.527 0.002 0.000 0.299 268 F C 1.926 177.864 175.800 0.229 0.000 1.097 268 F CA 1.638 59.668 58.000 0.050 0.000 1.264 268 F CB -0.230 38.714 39.000 -0.093 0.000 1.001 268 F HN 0.187 nan 8.300 nan 0.000 0.479 269 I N -1.447 119.325 120.570 0.336 0.000 2.202 269 I HA -0.296 3.875 4.170 0.002 0.000 0.242 269 I C 2.192 178.474 176.117 0.274 0.000 1.091 269 I CA 1.176 62.680 61.300 0.341 0.000 1.368 269 I CB -0.696 37.580 38.000 0.461 0.000 1.058 269 I HN 0.332 nan 8.210 nan 0.000 0.410 270 W N 2.361 123.759 121.300 0.163 0.000 2.338 270 W HA -0.229 4.432 4.660 0.002 0.000 0.304 270 W C 2.563 179.088 176.519 0.009 0.000 1.212 270 W CA 1.598 59.035 57.345 0.152 0.000 1.264 270 W CB -0.379 29.205 29.460 0.206 0.000 1.142 270 W HN 0.024 nan 8.180 nan 0.000 0.512 271 K N -0.298 120.141 120.400 0.065 0.000 2.025 271 K HA -0.132 4.189 4.320 0.002 0.000 0.207 271 K C 2.203 178.717 176.600 -0.144 0.000 1.049 271 K CA 1.929 58.139 56.287 -0.127 0.000 0.933 271 K CB -0.320 32.106 32.500 -0.122 0.000 0.714 271 K HN -0.055 nan 8.250 nan 0.000 0.438 272 S N 0.715 116.294 115.700 -0.201 0.000 2.368 272 S HA -0.124 4.347 4.470 0.002 0.000 0.225 272 S C 2.039 176.508 174.600 -0.219 0.000 1.030 272 S CA 1.146 59.199 58.200 -0.245 0.000 0.999 272 S CB -0.247 62.775 63.200 -0.298 0.000 0.844 272 S HN 0.511 nan 8.310 nan 0.000 0.459 273 A N 1.506 124.230 122.820 -0.160 0.000 1.877 273 A HA -0.079 4.242 4.320 0.002 0.000 0.216 273 A C 2.345 179.889 177.584 -0.067 0.000 1.186 273 A CA 1.892 53.855 52.037 -0.123 0.000 0.620 273 A CB -0.921 18.064 19.000 -0.024 0.000 0.822 273 A HN 0.444 nan 8.150 nan 0.000 0.443 274 S N -0.918 114.764 115.700 -0.030 0.000 2.368 274 S HA -0.155 4.316 4.470 0.002 0.000 0.225 274 S C 2.068 176.621 174.600 -0.079 0.000 1.030 274 S CA 1.325 59.494 58.200 -0.052 0.000 0.999 274 S CB -0.336 62.789 63.200 -0.125 0.000 0.844 274 S HN 0.664 nan 8.310 nan 0.000 0.459 275 R N 1.219 121.661 120.500 -0.097 0.000 2.083 275 R HA -0.121 4.220 4.340 0.002 0.000 0.237 275 R C 2.307 178.561 176.300 -0.076 0.000 1.137 275 R CA 1.938 57.987 56.100 -0.083 0.000 0.951 275 R CB -0.456 29.796 30.300 -0.082 0.000 0.851 275 R HN 0.442 nan 8.270 nan 0.000 0.434 276 V N -1.593 118.263 119.914 -0.098 0.000 2.719 276 V HA -0.025 4.097 4.120 0.002 0.000 0.252 276 V C 1.986 178.036 176.094 -0.074 0.000 1.065 276 V CA 1.298 63.542 62.300 -0.093 0.000 1.086 276 V CB -0.569 31.175 31.823 -0.132 0.000 0.700 276 V HN 0.236 nan 8.190 nan 0.000 0.467 277 R N 0.103 120.561 120.500 -0.070 0.000 2.189 277 R HA 0.148 4.489 4.340 0.002 0.000 0.223 277 R C 2.254 178.529 176.300 -0.041 0.000 1.092 277 R CA 1.447 57.516 56.100 -0.052 0.000 0.989 277 R CB -0.537 29.739 30.300 -0.039 0.000 0.876 277 R HN 0.477 nan 8.270 nan 0.000 0.457 278 L N 0.953 122.150 121.223 -0.044 0.000 2.261 278 L HA -0.184 4.158 4.340 0.002 0.000 0.216 278 L C 1.735 178.587 176.870 -0.032 0.000 1.114 278 L CA 0.949 55.767 54.840 -0.037 0.000 0.777 278 L CB -0.269 41.766 42.059 -0.039 0.000 0.910 278 L HN 0.137 nan 8.230 nan 0.000 0.440 279 E N 0.506 120.685 120.200 -0.034 0.000 2.472 279 E HA -0.161 4.191 4.350 0.002 0.000 0.200 279 E C 1.614 178.198 176.600 -0.027 0.000 1.046 279 E CA 0.738 57.121 56.400 -0.030 0.000 0.871 279 E CB 0.041 29.721 29.700 -0.032 0.000 0.806 279 E HN 0.667 nan 8.360 nan 0.000 0.533 280 R N -0.447 120.036 120.500 -0.029 0.000 2.555 280 R HA 0.290 4.631 4.340 0.002 0.000 0.312 280 R C 0.906 177.192 176.300 -0.022 0.000 0.938 280 R CA -0.011 56.074 56.100 -0.025 0.000 1.112 280 R CB 0.017 30.299 30.300 -0.029 0.000 1.535 280 R HN 0.063 nan 8.270 nan 0.000 0.525 281 I N -2.249 118.308 120.570 -0.022 0.000 3.095 281 I HA 0.565 4.736 4.170 0.002 0.000 0.310 281 I C -1.465 174.641 176.117 -0.017 0.000 1.196 281 I CA -1.422 59.867 61.300 -0.017 0.000 0.985 281 I CB 2.153 40.145 38.000 -0.014 0.000 1.250 281 I HN -0.240 nan 8.210 nan 0.000 0.446 282 D N 2.025 122.416 120.400 -0.014 0.000 2.372 282 D HA 0.318 4.959 4.640 0.002 0.000 0.243 282 D C 1.426 177.716 176.300 -0.017 0.000 1.121 282 D CA 0.788 54.779 54.000 -0.015 0.000 0.898 282 D CB 1.839 42.632 40.800 -0.011 0.000 1.202 282 D HN 0.779 nan 8.370 nan 0.000 0.428 283 G N 0.957 109.744 108.800 -0.021 0.000 2.462 283 G HA2 -0.272 3.690 3.960 0.002 0.000 0.220 283 G HA3 -0.272 3.690 3.960 0.002 0.000 0.220 283 G C 1.372 176.258 174.900 -0.023 0.000 1.121 283 G CA 1.118 46.202 45.100 -0.028 0.000 0.758 283 G HN 0.535 nan 8.290 nan 0.000 0.559 284 S N 0.154 115.845 115.700 -0.015 0.000 2.555 284 S HA 0.472 4.943 4.470 0.002 0.000 0.230 284 S C 1.361 175.960 174.600 -0.001 0.000 0.978 284 S CA 0.452 58.647 58.200 -0.009 0.000 0.934 284 S CB -0.081 63.115 63.200 -0.006 0.000 0.766 284 S HN 0.642 nan 8.310 nan 0.000 0.533 285 A N 3.385 126.205 122.820 0.000 0.000 2.524 285 A HA 0.476 4.797 4.320 0.002 0.000 0.250 285 A C -2.300 175.299 177.584 0.025 0.000 1.078 285 A CA -1.168 50.875 52.037 0.010 0.000 0.761 285 A CB -0.381 18.623 19.000 0.007 0.000 1.012 285 A HN 0.309 nan 8.150 nan 0.000 0.500 286 P HA 0.256 nan 4.420 nan 0.000 0.269 286 P C -0.107 177.248 177.300 0.093 0.000 1.215 286 P CA 0.215 63.351 63.100 0.061 0.000 0.780 286 P CB 0.813 32.546 31.700 0.056 0.000 0.898 287 T N 0.498 115.147 114.554 0.158 0.000 2.971 287 T HA 0.337 4.688 4.350 0.002 0.000 0.304 287 T C -1.575 173.339 174.700 0.357 0.000 1.038 287 T CA -0.639 61.617 62.100 0.261 0.000 1.007 287 T CB 0.674 69.758 68.868 0.360 0.000 1.055 287 T HN 0.385 nan 8.240 nan 0.000 0.451 288 E N 3.871 124.203 120.200 0.219 0.000 2.187 288 E HA 0.522 4.873 4.350 0.002 0.000 0.268 288 E C -1.511 175.022 176.600 -0.113 0.000 0.896 288 E CA -0.817 55.650 56.400 0.111 0.000 0.766 288 E CB 1.120 30.826 29.700 0.009 0.000 1.142 288 E HN 0.560 nan 8.360 nan 0.000 0.408 289 F N 4.466 124.090 119.950 -0.543 0.000 2.415 289 F HA 0.384 4.913 4.527 0.002 0.000 0.348 289 F C -0.876 174.720 175.800 -0.341 0.000 1.119 289 F CA -0.582 56.928 58.000 -0.818 0.000 1.069 289 F CB 0.684 38.687 39.000 -1.661 0.000 1.124 289 F HN 0.458 nan 8.300 nan 0.000 0.472 290 C N 6.845 125.923 119.300 -0.370 0.000 2.281 290 C HA 0.528 4.989 4.460 0.002 0.000 0.323 290 C C -0.074 174.745 174.990 -0.284 0.000 1.270 290 C CA -0.883 57.983 59.018 -0.254 0.000 1.559 290 C CB 0.359 28.001 27.740 -0.162 0.000 2.239 290 C HN 0.796 nan 8.230 nan 0.000 0.488 291 R N 2.351 122.792 120.500 -0.098 0.000 2.393 291 R HA 0.630 4.972 4.340 0.002 0.000 0.315 291 R C -0.209 176.055 176.300 -0.060 0.000 0.952 291 R CA -0.133 55.988 56.100 0.035 0.000 0.842 291 R CB 1.162 31.625 30.300 0.270 0.000 1.163 291 R HN 0.871 nan 8.270 nan 0.000 0.450 292 A N 3.585 126.378 122.820 -0.044 0.000 2.440 292 A HA 0.449 4.770 4.320 0.002 0.000 0.251 292 A C -0.605 177.007 177.584 0.047 0.000 1.089 292 A CA -0.254 51.788 52.037 0.007 0.000 0.779 292 A CB 0.887 19.932 19.000 0.074 0.000 1.022 292 A HN 0.467 nan 8.150 nan 0.000 0.492 293 V N 2.909 122.854 119.914 0.052 0.000 2.623 293 V HA 0.214 4.336 4.120 0.002 0.000 0.304 293 V C -0.649 175.494 176.094 0.082 0.000 1.054 293 V CA -0.816 61.524 62.300 0.067 0.000 0.882 293 V CB 1.941 33.788 31.823 0.041 0.000 1.002 293 V HN 1.017 nan 8.190 nan 0.000 0.424 294 D N 3.681 124.140 120.400 0.097 0.000 2.401 294 D HA 0.339 4.981 4.640 0.002 0.000 0.254 294 D C 0.769 177.114 176.300 0.075 0.000 1.192 294 D CA 0.476 54.533 54.000 0.095 0.000 0.885 294 D CB 1.891 42.752 40.800 0.102 0.000 1.147 294 D HN 0.685 nan 8.370 nan 0.000 0.478 295 A N 4.589 127.451 122.820 0.070 0.000 2.308 295 A HA 0.087 4.409 4.320 0.002 0.000 0.217 295 A C 2.005 179.610 177.584 0.036 0.000 1.216 295 A CA -0.001 52.065 52.037 0.049 0.000 0.864 295 A CB -0.010 19.015 19.000 0.043 0.000 0.902 295 A HN 0.626 nan 8.150 nan 0.000 0.499 296 R N 0.482 121.013 120.500 0.051 0.000 2.083 296 R HA -0.126 4.215 4.340 0.002 0.000 0.237 296 R C -0.830 175.480 176.300 0.017 0.000 1.137 296 R CA 2.081 58.201 56.100 0.034 0.000 0.951 296 R CB -1.427 28.915 30.300 0.069 0.000 0.851 296 R HN 0.362 nan 8.270 nan 0.000 0.434 297 P HA -0.139 nan 4.420 nan 0.000 0.215 297 P C 0.837 178.146 177.300 0.015 0.000 1.153 297 P CA 1.765 64.881 63.100 0.026 0.000 0.853 297 P CB 0.006 31.730 31.700 0.040 0.000 0.788 298 A N -0.923 121.906 122.820 0.015 0.000 1.969 298 A HA -0.125 4.196 4.320 0.002 0.000 0.218 298 A C 1.942 179.520 177.584 -0.011 0.000 1.169 298 A CA 1.576 53.617 52.037 0.007 0.000 0.635 298 A CB -1.178 17.829 19.000 0.012 0.000 0.810 298 A HN 0.057 nan 8.150 nan 0.000 0.445 299 M N -1.302 118.285 119.600 -0.022 0.000 2.556 299 M HA 0.157 4.638 4.480 0.002 0.000 0.245 299 M C 1.367 177.632 176.300 -0.057 0.000 1.128 299 M CA 0.788 56.059 55.300 -0.049 0.000 1.069 299 M CB -0.977 31.581 32.600 -0.071 0.000 1.469 299 M HN 0.741 nan 8.290 nan 0.000 0.494 300 G N 1.563 110.341 108.800 -0.037 0.000 2.198 300 G HA2 -0.178 3.783 3.960 0.002 0.000 0.257 300 G HA3 -0.178 3.783 3.960 0.002 0.000 0.257 300 G C -0.101 174.769 174.900 -0.049 0.000 1.042 300 G CA 0.036 45.116 45.100 -0.035 0.000 0.791 300 G HN 0.350 nan 8.290 nan 0.000 0.502 301 V N 0.306 120.187 119.914 -0.055 0.000 2.532 301 V HA 0.685 4.806 4.120 0.002 0.000 0.295 301 V C 1.254 177.343 176.094 -0.009 0.000 1.041 301 V CA 0.009 62.263 62.300 -0.077 0.000 0.926 301 V CB 1.745 33.467 31.823 -0.168 0.000 0.992 301 V HN 0.686 nan 8.190 nan 0.000 0.457 302 S N 2.898 118.604 115.700 0.011 0.000 2.558 302 S HA -0.075 4.396 4.470 0.002 0.000 0.291 302 S C 1.349 176.000 174.600 0.085 0.000 1.306 302 S CA 0.228 58.457 58.200 0.049 0.000 1.056 302 S CB -0.068 63.170 63.200 0.064 0.000 0.836 302 S HN 0.863 nan 8.310 nan 0.000 0.504 303 N N 3.660 122.400 118.700 0.065 0.000 2.443 303 N HA -0.060 4.681 4.740 0.002 0.000 0.184 303 N C 0.922 176.475 175.510 0.071 0.000 1.037 303 N CA 1.266 54.358 53.050 0.070 0.000 0.896 303 N CB -0.124 38.394 38.487 0.051 0.000 0.959 303 N HN 0.574 nan 8.380 nan 0.000 0.442 304 N N -0.747 117.994 118.700 0.069 0.000 2.398 304 N HA -0.093 4.648 4.740 0.002 0.000 0.188 304 N C -0.632 174.932 175.510 0.090 0.000 1.122 304 N CA -0.009 53.068 53.050 0.045 0.000 0.866 304 N CB -0.206 38.286 38.487 0.008 0.000 0.970 304 N HN 0.328 nan 8.380 nan 0.000 0.462 305 Y N 4.484 124.791 120.300 0.012 0.000 2.677 305 Y HA 0.085 4.636 4.550 0.002 0.000 0.335 305 Y C -1.470 174.449 175.900 0.031 0.000 1.162 305 Y CA -1.804 56.308 58.100 0.020 0.000 1.483 305 Y CB 0.901 39.363 38.460 0.003 0.000 1.209 305 Y HN 0.045 nan 8.280 nan 0.000 0.528 306 P HA 0.130 nan 4.420 nan 0.000 0.257 306 P C 0.510 177.541 177.300 -0.448 0.000 1.281 306 P CA 0.464 63.394 63.100 -0.283 0.000 0.826 306 P CB 0.346 32.061 31.700 0.025 0.000 1.237 307 G N 0.634 108.846 108.800 -0.980 0.000 2.582 307 G HA2 0.355 4.317 3.960 0.002 0.000 0.232 307 G HA3 0.355 4.317 3.960 0.002 0.000 0.232 307 G C -0.820 173.969 174.900 -0.184 0.000 1.458 307 G CA -0.388 44.343 45.100 -0.614 0.000 1.062 307 G HN 0.171 nan 8.290 nan 0.000 0.566 308 L N 0.760 121.981 121.223 -0.003 0.000 2.295 308 L HA 0.585 4.927 4.340 0.002 0.000 0.281 308 L C -1.429 175.533 176.870 0.153 0.000 1.018 308 L CA -0.548 54.342 54.840 0.084 0.000 0.841 308 L CB 0.842 42.949 42.059 0.080 0.000 1.218 308 L HN 0.336 nan 8.230 nan 0.000 0.424 309 L N 5.629 126.950 121.223 0.163 0.000 2.470 309 L HA 0.477 4.818 4.340 0.002 0.000 0.256 309 L C -0.957 175.982 176.870 0.115 0.000 1.357 309 L CA 0.209 55.136 54.840 0.145 0.000 0.902 309 L CB 0.916 43.083 42.059 0.180 0.000 1.121 309 L HN 0.753 nan 8.230 nan 0.000 0.507 310 Q N 1.923 121.787 119.800 0.106 0.000 2.379 310 Q HA 0.497 4.838 4.340 0.002 0.000 0.278 310 Q C -1.680 174.369 176.000 0.082 0.000 1.068 310 Q CA -0.491 55.374 55.803 0.104 0.000 0.816 310 Q CB 2.614 31.437 28.738 0.142 0.000 1.387 310 Q HN 0.552 nan 8.270 nan 0.000 0.413 311 N N 1.155 119.894 118.700 0.064 0.000 3.278 311 N HA 0.562 5.303 4.740 0.002 0.000 0.307 311 N C -1.394 174.114 175.510 -0.003 0.000 1.551 311 N CA -0.325 52.752 53.050 0.045 0.000 0.794 311 N CB 1.708 40.221 38.487 0.045 0.000 1.770 311 N HN 0.546 nan 8.380 nan 0.000 0.612 312 M N 0.311 119.863 119.600 -0.081 0.000 2.690 312 M HA 0.386 4.868 4.480 0.002 0.000 0.302 312 M C -0.329 175.727 176.300 -0.406 0.000 1.234 312 M CA -0.651 54.475 55.300 -0.290 0.000 0.853 312 M CB 1.024 33.294 32.600 -0.550 0.000 1.748 312 M HN 0.660 nan 8.290 nan 0.000 0.469 313 T N -1.056 113.245 114.554 -0.422 0.000 2.888 313 T HA 0.781 5.133 4.350 0.002 0.000 0.284 313 T C -1.130 173.140 174.700 -0.717 0.000 1.017 313 T CA -0.536 61.317 62.100 -0.411 0.000 1.022 313 T CB 1.148 69.965 68.868 -0.086 0.000 1.013 313 T HN 0.442 nan 8.240 nan 0.000 0.465 314 Y N 0.243 120.300 120.300 -0.405 0.000 2.429 314 Y HA 0.574 5.125 4.550 0.002 0.000 0.342 314 Y C -0.056 175.389 175.900 -0.759 0.000 1.004 314 Y CA -0.953 56.879 58.100 -0.447 0.000 1.075 314 Y CB 1.981 40.173 38.460 -0.446 0.000 1.214 314 Y HN 0.820 nan 8.280 nan 0.000 0.455 315 H N 1.420 120.511 119.070 0.036 0.000 2.924 315 H HA 0.373 4.931 4.556 0.002 0.000 0.333 315 H C -1.127 174.326 175.328 0.208 0.000 0.979 315 H CA -0.950 55.163 56.048 0.108 0.000 1.326 315 H CB 0.944 30.746 29.762 0.066 0.000 1.600 315 H HN 0.552 nan 8.280 nan 0.000 0.520 316 N N 1.745 120.610 118.700 0.274 0.000 2.342 316 N HA 0.509 5.250 4.740 0.002 0.000 0.293 316 N C -0.654 175.006 175.510 0.250 0.000 1.026 316 N CA -0.235 52.963 53.050 0.246 0.000 0.857 316 N CB 2.648 41.204 38.487 0.115 0.000 1.256 316 N HN 0.531 nan 8.380 nan 0.000 0.484 317 S N -0.017 115.830 115.700 0.243 0.000 3.003 317 S HA 0.581 5.052 4.470 0.002 0.000 0.313 317 S C -1.232 173.411 174.600 0.072 0.000 1.230 317 S CA -0.400 57.864 58.200 0.108 0.000 0.977 317 S CB 0.735 63.934 63.200 -0.003 0.000 1.340 317 S HN 0.589 nan 8.310 nan 0.000 0.608 318 T N 0.077 114.626 114.554 -0.007 0.000 2.916 318 T HA 0.563 4.914 4.350 0.002 0.000 0.292 318 T C 1.315 175.978 174.700 -0.062 0.000 1.055 318 T CA -0.811 61.284 62.100 -0.009 0.000 1.009 318 T CB 0.768 69.627 68.868 -0.016 0.000 1.118 318 T HN 0.376 nan 8.240 nan 0.000 0.497 319 I N 1.485 122.034 120.570 -0.034 0.000 2.194 319 I HA -0.128 4.043 4.170 0.002 0.000 0.246 319 I C 2.677 178.734 176.117 -0.101 0.000 1.093 319 I CA 2.318 63.582 61.300 -0.061 0.000 1.355 319 I CB -1.676 36.309 38.000 -0.025 0.000 1.046 319 I HN 0.991 nan 8.210 nan 0.000 0.413 320 G N -0.073 108.682 108.800 -0.076 0.000 2.402 320 G HA2 -0.262 3.699 3.960 0.002 0.000 0.216 320 G HA3 -0.262 3.699 3.960 0.002 0.000 0.216 320 G C 1.665 176.504 174.900 -0.101 0.000 1.162 320 G CA 1.007 46.061 45.100 -0.077 0.000 0.777 320 G HN 0.402 nan 8.290 nan 0.000 0.539 321 E N 0.663 120.796 120.200 -0.111 0.000 2.051 321 E HA -0.106 4.245 4.350 0.002 0.000 0.192 321 E C 2.688 179.167 176.600 -0.202 0.000 0.991 321 E CA 1.077 57.399 56.400 -0.130 0.000 0.799 321 E CB -0.294 29.338 29.700 -0.112 0.000 0.748 321 E HN 0.347 nan 8.360 nan 0.000 0.449 322 I N 1.015 121.401 120.570 -0.307 0.000 2.179 322 I HA -0.164 4.008 4.170 0.002 0.000 0.242 322 I C 2.869 178.792 176.117 -0.322 0.000 1.088 322 I CA 1.696 62.708 61.300 -0.480 0.000 1.357 322 I CB -1.863 35.604 38.000 -0.888 0.000 1.051 322 I HN 0.402 nan 8.210 nan 0.000 0.409 323 A N 0.980 123.661 122.820 -0.232 0.000 1.908 323 A HA -0.200 4.122 4.320 0.002 0.000 0.218 323 A C 2.065 179.581 177.584 -0.113 0.000 1.181 323 A CA 1.856 53.801 52.037 -0.154 0.000 0.627 323 A CB -0.549 18.383 19.000 -0.113 0.000 0.818 323 A HN 0.473 nan 8.150 nan 0.000 0.445 324 N N 0.038 118.674 118.700 -0.106 0.000 2.405 324 N HA 0.003 4.744 4.740 0.002 0.000 0.175 324 N C 0.724 176.194 175.510 -0.068 0.000 1.051 324 N CA 0.688 53.695 53.050 -0.072 0.000 0.899 324 N CB -0.044 38.407 38.487 -0.060 0.000 1.000 324 N HN 0.868 nan 8.380 nan 0.000 0.451 325 E N 1.228 121.372 120.200 -0.093 0.000 2.391 325 E HA 0.178 4.529 4.350 0.002 0.000 0.255 325 E C 0.071 176.632 176.600 -0.064 0.000 1.187 325 E CA -0.553 55.798 56.400 -0.081 0.000 0.941 325 E CB 0.589 30.227 29.700 -0.104 0.000 1.010 325 E HN 0.011 nan 8.360 nan 0.000 0.458 326 S N 0.880 116.551 115.700 -0.047 0.000 2.600 326 S HA -0.035 4.437 4.470 0.002 0.000 0.265 326 S C 0.995 175.576 174.600 -0.032 0.000 1.325 326 S CA -0.683 57.501 58.200 -0.028 0.000 1.002 326 S CB 0.916 64.104 63.200 -0.021 0.000 0.921 326 S HN 0.631 nan 8.310 nan 0.000 0.554 327 L N 2.267 123.484 121.223 -0.009 0.000 2.079 327 L HA 0.106 4.447 4.340 0.002 0.000 0.210 327 L C 2.386 179.240 176.870 -0.028 0.000 1.081 327 L CA 2.444 57.281 54.840 -0.004 0.000 0.752 327 L CB -1.501 40.567 42.059 0.014 0.000 0.896 327 L HN 0.993 nan 8.230 nan 0.000 0.433 328 G N -1.478 107.304 108.800 -0.029 0.000 2.408 328 G HA2 -0.206 3.756 3.960 0.002 0.000 0.217 328 G HA3 -0.206 3.756 3.960 0.002 0.000 0.217 328 G C 1.631 176.506 174.900 -0.042 0.000 1.150 328 G CA 0.735 45.815 45.100 -0.034 0.000 0.776 328 G HN 0.618 nan 8.290 nan 0.000 0.542 329 A N 0.563 123.357 122.820 -0.045 0.000 1.892 329 A HA -0.087 4.234 4.320 0.002 0.000 0.218 329 A C 2.541 180.085 177.584 -0.067 0.000 1.188 329 A CA 2.636 54.641 52.037 -0.053 0.000 0.631 329 A CB -1.057 17.907 19.000 -0.060 0.000 0.822 329 A HN 0.307 nan 8.150 nan 0.000 0.447 330 T N 0.119 114.623 114.554 -0.084 0.000 2.777 330 T HA 0.061 4.412 4.350 0.002 0.000 0.266 330 T C 2.204 176.863 174.700 -0.069 0.000 1.040 330 T CA 1.457 63.498 62.100 -0.098 0.000 1.141 330 T CB -0.431 68.364 68.868 -0.122 0.000 0.868 330 T HN 0.601 nan 8.240 nan 0.000 0.444 331 A N 1.382 124.160 122.820 -0.069 0.000 1.969 331 A HA -0.053 4.269 4.320 0.002 0.000 0.218 331 A C 2.584 180.111 177.584 -0.096 0.000 1.169 331 A CA 1.681 53.665 52.037 -0.088 0.000 0.635 331 A CB -0.770 18.191 19.000 -0.066 0.000 0.810 331 A HN 0.424 nan 8.150 nan 0.000 0.445 332 S N -0.331 115.326 115.700 -0.073 0.000 2.382 332 S HA -0.166 4.305 4.470 0.002 0.000 0.228 332 S C 2.037 176.607 174.600 -0.049 0.000 1.027 332 S CA 1.349 59.510 58.200 -0.067 0.000 0.991 332 S CB -0.310 62.860 63.200 -0.050 0.000 0.823 332 S HN 0.625 nan 8.310 nan 0.000 0.469 333 R N 0.838 121.319 120.500 -0.032 0.000 2.096 333 R HA -0.081 4.260 4.340 0.002 0.000 0.240 333 R C 2.250 178.532 176.300 -0.030 0.000 1.139 333 R CA 1.409 57.530 56.100 0.036 0.000 0.952 333 R CB -0.692 29.669 30.300 0.101 0.000 0.854 333 R HN 0.374 nan 8.270 nan 0.000 0.436 334 L N -0.086 120.973 121.223 -0.272 0.000 2.005 334 L HA -0.137 4.204 4.340 0.002 0.000 0.207 334 L C 2.667 179.470 176.870 -0.112 0.000 1.072 334 L CA 1.163 55.733 54.840 -0.449 0.000 0.744 334 L CB -0.459 41.296 42.059 -0.506 0.000 0.895 334 L HN 0.079 nan 8.230 nan 0.000 0.433 335 R N 1.107 121.546 120.500 -0.102 0.000 2.120 335 R HA -0.145 4.197 4.340 0.002 0.000 0.234 335 R C 2.452 178.720 176.300 -0.055 0.000 1.123 335 R CA 1.746 57.794 56.100 -0.087 0.000 0.975 335 R CB -0.800 29.409 30.300 -0.153 0.000 0.866 335 R HN 0.496 nan 8.270 nan 0.000 0.446 336 S N -0.191 115.498 115.700 -0.019 0.000 2.442 336 S HA -0.074 4.398 4.470 0.002 0.000 0.236 336 S C 0.916 175.540 174.600 0.039 0.000 1.007 336 S CA 1.031 59.234 58.200 0.005 0.000 0.965 336 S CB -0.141 63.077 63.200 0.030 0.000 0.773 336 S HN 0.336 nan 8.310 nan 0.000 0.504 337 E N 0.576 120.830 120.200 0.091 0.000 2.465 337 E HA 0.304 4.655 4.350 0.002 0.000 0.195 337 E C 0.740 177.369 176.600 0.049 0.000 1.028 337 E CA -0.011 56.434 56.400 0.076 0.000 0.899 337 E CB 0.172 29.927 29.700 0.092 0.000 1.032 337 E HN 0.577 nan 8.360 nan 0.000 0.468 338 L N 0.861 122.103 121.223 0.032 0.000 2.700 338 L HA 0.150 4.491 4.340 0.002 0.000 0.234 338 L C 0.496 177.379 176.870 0.021 0.000 1.156 338 L CA -0.328 54.529 54.840 0.028 0.000 0.946 338 L CB 0.023 42.098 42.059 0.026 0.000 1.216 338 L HN -0.105 nan 8.230 nan 0.000 0.493 339 D N 0.955 121.364 120.400 0.014 0.000 2.434 339 D HA 0.003 4.645 4.640 0.002 0.000 0.252 339 D C -1.409 174.903 176.300 0.021 0.000 1.185 339 D CA -1.157 52.852 54.000 0.015 0.000 0.886 339 D CB 1.273 42.080 40.800 0.011 0.000 1.148 339 D HN -0.096 nan 8.370 nan 0.000 0.483 340 P HA -0.194 nan 4.420 nan 0.000 0.216 340 P C 0.993 178.302 177.300 0.015 0.000 1.153 340 P CA 1.716 64.830 63.100 0.023 0.000 0.858 340 P CB 0.021 31.736 31.700 0.025 0.000 0.789 341 A N -0.685 122.143 122.820 0.013 0.000 1.940 341 A HA -0.195 4.126 4.320 0.002 0.000 0.219 341 A C 2.358 179.948 177.584 0.010 0.000 1.176 341 A CA 2.297 54.339 52.037 0.009 0.000 0.631 341 A CB -1.536 17.469 19.000 0.010 0.000 0.814 341 A HN 0.156 nan 8.150 nan 0.000 0.446 342 S N -1.026 114.682 115.700 0.014 0.000 2.368 342 S HA -0.154 4.318 4.470 0.002 0.000 0.224 342 S C 1.980 176.592 174.600 0.019 0.000 1.029 342 S CA 1.733 59.944 58.200 0.018 0.000 0.988 342 S CB -0.339 62.874 63.200 0.022 0.000 0.838 342 S HN 0.579 nan 8.310 nan 0.000 0.462 343 M N 2.122 121.734 119.600 0.019 0.000 2.149 343 M HA -0.047 4.434 4.480 0.002 0.000 0.261 343 M C 1.925 178.233 176.300 0.013 0.000 1.064 343 M CA 1.480 56.792 55.300 0.020 0.000 1.102 343 M CB -0.420 32.194 32.600 0.023 0.000 1.369 343 M HN 0.160 nan 8.290 nan 0.000 0.408 344 R N -0.857 119.646 120.500 0.005 0.000 2.066 344 R HA -0.213 4.128 4.340 0.002 0.000 0.232 344 R C 2.320 178.611 176.300 -0.015 0.000 1.131 344 R CA 1.998 58.094 56.100 -0.008 0.000 0.955 344 R CB -0.395 29.897 30.300 -0.012 0.000 0.851 344 R HN 0.507 nan 8.270 nan 0.000 0.432 345 Q N 0.645 120.439 119.800 -0.011 0.000 2.050 345 Q HA -0.144 4.197 4.340 0.002 0.000 0.202 345 Q C 2.016 178.000 176.000 -0.026 0.000 0.980 345 Q CA 1.915 57.705 55.803 -0.021 0.000 0.840 345 Q CB -0.060 28.675 28.738 -0.005 0.000 0.898 345 Q HN 0.303 nan 8.270 nan 0.000 0.424 346 R N -0.804 119.697 120.500 0.002 0.000 2.083 346 R HA -0.113 4.228 4.340 0.002 0.000 0.237 346 R C 2.379 178.687 176.300 0.013 0.000 1.137 346 R CA 1.892 58.004 56.100 0.019 0.000 0.951 346 R CB -0.683 29.646 30.300 0.049 0.000 0.851 346 R HN 0.319 nan 8.270 nan 0.000 0.434 347 T N 0.688 115.249 114.554 0.013 0.000 2.746 347 T HA -0.112 4.239 4.350 0.002 0.000 0.267 347 T C 1.773 176.474 174.700 0.003 0.000 1.039 347 T CA 1.247 63.358 62.100 0.018 0.000 1.142 347 T CB -0.134 68.743 68.868 0.016 0.000 0.866 347 T HN 0.304 nan 8.240 nan 0.000 0.444 348 R N 0.564 121.047 120.500 -0.029 0.000 2.081 348 R HA -0.016 4.325 4.340 0.002 0.000 0.235 348 R C 2.906 179.149 176.300 -0.094 0.000 1.131 348 R CA 1.285 57.358 56.100 -0.045 0.000 0.960 348 R CB -0.723 29.535 30.300 -0.070 0.000 0.856 348 R HN 0.434 nan 8.270 nan 0.000 0.436 349 G N 1.529 110.220 108.800 -0.181 0.000 2.421 349 G HA2 -0.259 3.703 3.960 0.002 0.000 0.216 349 G HA3 -0.259 3.703 3.960 0.002 0.000 0.216 349 G C 1.347 176.201 174.900 -0.078 0.000 1.171 349 G CA 0.432 45.310 45.100 -0.369 0.000 0.775 349 G HN 0.172 nan 8.290 nan 0.000 0.543 350 L N 1.520 122.760 121.223 0.029 0.000 2.017 350 L HA 0.118 4.459 4.340 0.002 0.000 0.208 350 L C 3.066 180.029 176.870 0.155 0.000 1.073 350 L CA 2.316 57.222 54.840 0.110 0.000 0.745 350 L CB -0.894 41.220 42.059 0.092 0.000 0.894 350 L HN 0.239 nan 8.230 nan 0.000 0.432 351 A N -1.538 121.362 122.820 0.132 0.000 1.908 351 A HA -0.231 4.091 4.320 0.002 0.000 0.218 351 A C 2.256 179.960 177.584 0.199 0.000 1.181 351 A CA 2.459 54.616 52.037 0.201 0.000 0.627 351 A CB -1.275 17.860 19.000 0.225 0.000 0.818 351 A HN 0.558 nan 8.150 nan 0.000 0.445 352 T N -1.849 112.790 114.554 0.143 0.000 2.737 352 T HA -0.140 4.211 4.350 0.002 0.000 0.265 352 T C 1.799 176.553 174.700 0.091 0.000 1.038 352 T CA 1.534 63.635 62.100 0.002 0.000 1.144 352 T CB -0.440 68.415 68.868 -0.021 0.000 0.866 352 T HN 0.554 nan 8.240 nan 0.000 0.434 353 Y N 1.743 122.118 120.300 0.125 0.000 2.128 353 Y HA -0.121 4.430 4.550 0.002 0.000 0.284 353 Y C 2.056 177.986 175.900 0.049 0.000 1.154 353 Y CA 1.184 59.373 58.100 0.150 0.000 1.149 353 Y CB -0.504 38.070 38.460 0.190 0.000 0.976 353 Y HN 0.099 nan 8.280 nan 0.000 0.505 354 L N -0.877 120.446 121.223 0.167 0.000 2.012 354 L HA -0.297 4.045 4.340 0.002 0.000 0.210 354 L C 2.520 179.359 176.870 -0.052 0.000 1.073 354 L CA 1.953 56.828 54.840 0.059 0.000 0.748 354 L CB -0.818 41.310 42.059 0.115 0.000 0.891 354 L HN 0.326 nan 8.230 nan 0.000 0.431 355 H N 0.281 119.236 119.070 -0.193 0.000 2.387 355 H HA -0.144 4.413 4.556 0.002 0.000 0.299 355 H C 1.929 177.094 175.328 -0.272 0.000 1.099 355 H CA 1.811 57.674 56.048 -0.309 0.000 1.315 355 H CB 0.067 29.362 29.762 -0.779 0.000 1.380 355 H HN 0.231 nan 8.280 nan 0.000 0.513 356 N N 0.308 118.830 118.700 -0.295 0.000 2.550 356 N HA -0.062 4.679 4.740 0.002 0.000 0.186 356 N C -0.469 174.847 175.510 -0.323 0.000 1.110 356 N CA 0.473 53.337 53.050 -0.311 0.000 0.912 356 N CB 0.075 38.435 38.487 -0.211 0.000 0.968 356 N HN 0.369 nan 8.380 nan 0.000 0.448 357 N N 0.241 118.742 118.700 -0.331 0.000 2.531 357 N HA 0.198 4.939 4.740 0.002 0.000 0.268 357 N C -2.063 173.333 175.510 -0.191 0.000 1.023 357 N CA -1.165 51.709 53.050 -0.293 0.000 0.896 357 N CB 2.607 40.845 38.487 -0.416 0.000 1.233 357 N HN -0.110 nan 8.380 nan 0.000 0.512 358 P HA -0.104 nan 4.420 nan 0.000 0.218 358 P C 0.056 177.313 177.300 -0.072 0.000 1.148 358 P CA 1.253 64.291 63.100 -0.104 0.000 0.822 358 P CB 0.317 31.966 31.700 -0.086 0.000 0.784 359 D N -0.211 120.147 120.400 -0.071 0.000 2.441 359 D HA 0.072 4.713 4.640 0.002 0.000 0.221 359 D C 0.382 176.666 176.300 -0.026 0.000 1.156 359 D CA -0.136 53.840 54.000 -0.039 0.000 0.896 359 D CB 0.217 40.999 40.800 -0.029 0.000 1.028 359 D HN -0.013 nan 8.370 nan 0.000 0.509 360 K N 1.053 121.447 120.400 -0.010 0.000 2.410 360 K HA 0.019 4.340 4.320 0.002 0.000 0.200 360 K C 1.675 178.298 176.600 0.038 0.000 1.023 360 K CA 0.004 56.303 56.287 0.020 0.000 1.149 360 K CB 0.384 32.892 32.500 0.014 0.000 0.859 360 K HN 0.285 nan 8.250 nan 0.000 0.514 361 S N 0.654 116.370 115.700 0.026 0.000 2.447 361 S HA -0.077 4.394 4.470 0.002 0.000 0.233 361 S C 1.368 175.988 174.600 0.034 0.000 1.006 361 S CA 0.773 58.988 58.200 0.025 0.000 0.957 361 S CB -0.117 63.093 63.200 0.016 0.000 0.773 361 S HN 0.248 nan 8.310 nan 0.000 0.507 362 N N 1.154 119.884 118.700 0.050 0.000 2.398 362 N HA 0.172 4.913 4.740 0.002 0.000 0.188 362 N C -0.332 175.208 175.510 0.050 0.000 1.122 362 N CA 0.173 53.252 53.050 0.048 0.000 0.866 362 N CB 0.371 38.894 38.487 0.060 0.000 0.970 362 N HN 0.313 nan 8.380 nan 0.000 0.462 363 V N 0.575 120.532 119.914 0.071 0.000 2.439 363 V HA 0.425 4.547 4.120 0.002 0.000 0.282 363 V C 0.263 176.381 176.094 0.040 0.000 1.039 363 V CA -0.494 61.846 62.300 0.067 0.000 0.913 363 V CB 1.442 33.343 31.823 0.130 0.000 0.983 363 V HN 0.004 nan 8.190 nan 0.000 0.460 364 S N 3.604 119.320 115.700 0.026 0.000 2.566 364 S HA 0.481 4.953 4.470 0.002 0.000 0.273 364 S C 0.376 175.008 174.600 0.053 0.000 1.157 364 S CA -0.701 57.517 58.200 0.030 0.000 0.938 364 S CB 1.511 64.724 63.200 0.021 0.000 1.087 364 S HN 0.597 nan 8.310 nan 0.000 0.474 365 L N 3.061 124.330 121.223 0.076 0.000 2.450 365 L HA 0.025 4.366 4.340 0.002 0.000 0.224 365 L C 1.412 178.401 176.870 0.197 0.000 1.149 365 L CA 1.420 56.349 54.840 0.149 0.000 0.816 365 L CB -0.575 41.543 42.059 0.100 0.000 0.932 365 L HN 0.878 nan 8.230 nan 0.000 0.449 366 T N -5.191 109.426 114.554 0.105 0.000 3.533 366 T HA 0.447 4.799 4.350 0.002 0.000 0.275 366 T C 1.175 175.894 174.700 0.031 0.000 1.000 366 T CA 0.181 62.333 62.100 0.087 0.000 1.015 366 T CB 0.836 69.730 68.868 0.043 0.000 1.153 366 T HN 0.098 nan 8.240 nan 0.000 0.504 367 A N 2.578 125.403 122.820 0.008 0.000 1.940 367 A HA -0.081 4.240 4.320 0.002 0.000 0.219 367 A C 1.832 179.401 177.584 -0.025 0.000 1.176 367 A CA 1.795 53.821 52.037 -0.020 0.000 0.631 367 A CB -0.419 18.551 19.000 -0.050 0.000 0.814 367 A HN 0.734 nan 8.150 nan 0.000 0.446 368 D N -1.632 118.750 120.400 -0.030 0.000 2.571 368 D HA 0.426 5.067 4.640 0.002 0.000 0.239 368 D C 0.092 176.387 176.300 -0.007 0.000 1.267 368 D CA 0.299 54.291 54.000 -0.013 0.000 0.823 368 D CB -0.461 40.342 40.800 0.005 0.000 1.056 368 D HN 0.282 nan 8.370 nan 0.000 0.494 369 A N 0.843 123.658 122.820 -0.009 0.000 2.415 369 A HA 0.263 4.584 4.320 0.002 0.000 0.309 369 A C -0.010 177.561 177.584 -0.022 0.000 1.356 369 A CA -0.543 51.483 52.037 -0.018 0.000 0.998 369 A CB 0.116 19.101 19.000 -0.025 0.000 1.145 369 A HN 0.142 nan 8.150 nan 0.000 0.545 370 D N 4.269 124.659 120.400 -0.016 0.000 2.358 370 D HA 0.142 4.783 4.640 0.002 0.000 0.258 370 D C -1.552 174.730 176.300 -0.031 0.000 1.223 370 D CA -1.698 52.292 54.000 -0.016 0.000 0.886 370 D CB 1.196 41.993 40.800 -0.005 0.000 1.120 370 D HN 0.188 nan 8.370 nan 0.000 0.482 371 P HA -0.141 nan 4.420 nan 0.000 0.219 371 P C 1.384 178.647 177.300 -0.061 0.000 1.146 371 P CA 0.817 63.881 63.100 -0.060 0.000 0.808 371 P CB 0.236 31.902 31.700 -0.056 0.000 0.779 372 S N -1.143 114.531 115.700 -0.042 0.000 2.402 372 S HA -0.103 4.368 4.470 0.002 0.000 0.229 372 S C 1.639 176.222 174.600 -0.028 0.000 1.021 372 S CA 1.992 60.169 58.200 -0.038 0.000 0.974 372 S CB -0.950 62.234 63.200 -0.026 0.000 0.800 372 S HN 0.314 nan 8.310 nan 0.000 0.484 373 T N -2.228 112.318 114.554 -0.012 0.000 3.043 373 T HA 0.422 4.773 4.350 0.002 0.000 0.272 373 T C 0.551 175.278 174.700 0.045 0.000 0.990 373 T CA -0.338 61.775 62.100 0.022 0.000 0.897 373 T CB 0.360 69.251 68.868 0.037 0.000 1.111 373 T HN 0.132 nan 8.240 nan 0.000 0.529 374 S N 0.784 116.474 115.700 -0.017 0.000 2.707 374 S HA 0.743 5.214 4.470 0.002 0.000 0.276 374 S C -0.546 173.953 174.600 -0.168 0.000 1.179 374 S CA -0.616 57.542 58.200 -0.070 0.000 0.992 374 S CB 1.623 64.763 63.200 -0.099 0.000 1.030 374 S HN 0.246 nan 8.310 nan 0.000 0.554 375 V N 1.964 121.654 119.914 -0.373 0.000 2.525 375 V HA 0.426 4.547 4.120 0.002 0.000 0.299 375 V C -1.292 174.343 176.094 -0.765 0.000 1.034 375 V CA -0.475 61.471 62.300 -0.590 0.000 0.863 375 V CB 1.380 32.710 31.823 -0.821 0.000 0.999 375 V HN 0.747 nan 8.190 nan 0.000 0.423 376 M N 6.505 125.774 119.600 -0.551 0.000 2.023 376 M HA 0.579 5.061 4.480 0.002 0.000 0.325 376 M C -0.980 175.019 176.300 -0.502 0.000 0.963 376 M CA -0.094 54.920 55.300 -0.478 0.000 0.928 376 M CB 1.423 33.862 32.600 -0.267 0.000 1.429 376 M HN 0.549 nan 8.290 nan 0.000 0.404 377 L N 1.804 122.677 121.223 -0.583 0.000 2.362 377 L HA 0.859 5.200 4.340 0.002 0.000 0.275 377 L C -0.720 175.927 176.870 -0.371 0.000 0.998 377 L CA 0.068 54.600 54.840 -0.514 0.000 0.820 377 L CB 2.075 43.827 42.059 -0.513 0.000 1.270 377 L HN 0.581 nan 8.230 nan 0.000 0.415 378 S N 2.823 118.287 115.700 -0.393 0.000 2.596 378 S HA 0.518 4.989 4.470 0.002 0.000 0.318 378 S C -0.755 173.698 174.600 -0.244 0.000 1.097 378 S CA -0.456 57.643 58.200 -0.168 0.000 1.080 378 S CB 0.936 64.194 63.200 0.095 0.000 0.991 378 S HN 0.794 nan 8.310 nan 0.000 0.471 379 S N 4.918 120.540 115.700 -0.130 0.000 2.465 379 S HA 0.377 4.848 4.470 0.002 0.000 0.279 379 S C -0.053 174.738 174.600 0.318 0.000 1.201 379 S CA -0.508 57.690 58.200 -0.004 0.000 1.053 379 S CB 0.012 63.295 63.200 0.139 0.000 0.953 379 S HN 0.842 nan 8.310 nan 0.000 0.488 380 W N 3.802 125.221 121.300 0.197 0.000 3.325 380 W HA 0.366 5.027 4.660 0.002 0.000 0.370 380 W C 1.686 178.262 176.519 0.095 0.000 1.169 380 W CA -0.728 56.692 57.345 0.125 0.000 1.874 380 W CB -1.562 27.947 29.460 0.082 0.000 1.076 380 W HN 0.893 nan 8.180 nan 0.000 0.684 381 A N 1.495 124.500 122.820 0.309 0.000 1.940 381 A HA -0.226 4.095 4.320 0.002 0.000 0.219 381 A C 2.118 179.742 177.584 0.067 0.000 1.176 381 A CA 2.029 54.117 52.037 0.084 0.000 0.631 381 A CB -0.445 18.576 19.000 0.035 0.000 0.814 381 A HN 0.355 nan 8.150 nan 0.000 0.446 382 K N 0.372 120.853 120.400 0.135 0.000 2.487 382 K HA 0.131 4.452 4.320 0.002 0.000 0.192 382 K C 0.513 177.165 176.600 0.087 0.000 1.027 382 K CA 0.595 56.942 56.287 0.101 0.000 1.054 382 K CB -0.782 31.788 32.500 0.116 0.000 0.824 382 K HN 0.403 nan 8.250 nan 0.000 0.510 383 V N -1.154 118.820 119.914 0.099 0.000 3.133 383 V HA 0.392 4.514 4.120 0.002 0.000 0.305 383 V C 1.021 177.135 176.094 0.034 0.000 1.084 383 V CA -0.012 62.325 62.300 0.062 0.000 1.089 383 V CB 1.356 33.192 31.823 0.022 0.000 1.073 383 V HN 0.156 nan 8.190 nan 0.000 0.477 384 G N 1.127 109.936 108.800 0.014 0.000 3.371 384 G HA2 0.187 4.148 3.960 0.002 0.000 0.248 384 G HA3 0.187 4.148 3.960 0.002 0.000 0.248 384 G C 0.838 175.420 174.900 -0.531 0.000 1.161 384 G CA -0.123 44.923 45.100 -0.091 0.000 0.796 384 G HN 0.738 nan 8.290 nan 0.000 0.539 385 L N -1.339 119.620 121.223 -0.441 0.000 2.187 385 L HA -0.063 4.278 4.340 0.002 0.000 0.213 385 L C 2.299 178.802 176.870 -0.612 0.000 1.100 385 L CA 0.822 55.268 54.840 -0.657 0.000 0.765 385 L CB -0.219 41.665 42.059 -0.292 0.000 0.904 385 L HN 0.378 nan 8.230 nan 0.000 0.437 386 W N -0.149 120.904 121.300 -0.413 0.000 2.525 386 W HA -0.166 4.495 4.660 0.002 0.000 0.259 386 W C 1.999 178.350 176.519 -0.280 0.000 1.253 386 W CA 0.747 57.918 57.345 -0.291 0.000 1.262 386 W CB -0.167 29.165 29.460 -0.213 0.000 1.122 386 W HN 0.135 nan 8.180 nan 0.000 0.607 387 D N -1.890 118.367 120.400 -0.238 0.000 2.350 387 D HA -0.009 4.632 4.640 0.002 0.000 0.213 387 D C -0.291 175.998 176.300 -0.018 0.000 1.031 387 D CA 0.244 54.170 54.000 -0.123 0.000 0.861 387 D CB -0.060 40.692 40.800 -0.080 0.000 0.926 387 D HN 0.043 nan 8.370 nan 0.000 0.520 388 Y N -0.051 120.235 120.300 -0.022 0.000 2.320 388 Y HA 0.253 4.804 4.550 0.002 0.000 0.334 388 Y C 0.879 176.746 175.900 -0.054 0.000 1.055 388 Y CA -0.825 57.151 58.100 -0.206 0.000 1.143 388 Y CB 1.302 39.453 38.460 -0.516 0.000 1.193 388 Y HN -0.070 nan 8.280 nan 0.000 0.477 389 D N 0.027 120.452 120.400 0.042 0.000 2.449 389 D HA 0.039 4.681 4.640 0.002 0.000 0.210 389 D C 0.045 176.455 176.300 0.183 0.000 1.094 389 D CA -0.218 53.890 54.000 0.180 0.000 0.846 389 D CB -0.061 40.814 40.800 0.125 0.000 1.003 389 D HN 0.499 nan 8.370 nan 0.000 0.504 390 F N 0.573 120.585 119.950 0.103 0.000 3.100 390 F HA -0.167 4.361 4.527 0.002 0.000 0.284 390 F C 1.681 177.501 175.800 0.035 0.000 0.875 390 F CA 0.668 58.713 58.000 0.074 0.000 1.039 390 F CB -1.928 37.176 39.000 0.173 0.000 1.111 390 F HN 0.315 nan 8.300 nan 0.000 0.575 391 G N -0.158 108.704 108.800 0.103 0.000 2.187 391 G HA2 -0.345 3.616 3.960 0.002 0.000 0.261 391 G HA3 -0.345 3.616 3.960 0.002 0.000 0.261 391 G C 0.829 175.765 174.900 0.060 0.000 1.000 391 G CA 0.451 45.588 45.100 0.063 0.000 0.718 391 G HN 0.586 nan 8.290 nan 0.000 0.519 392 L N -0.280 120.976 121.223 0.055 0.000 2.492 392 L HA 0.315 4.656 4.340 0.002 0.000 0.223 392 L C 2.334 179.188 176.870 -0.027 0.000 1.132 392 L CA 0.709 55.547 54.840 -0.003 0.000 0.850 392 L CB -0.257 41.745 42.059 -0.095 0.000 0.966 392 L HN 0.926 nan 8.230 nan 0.000 0.454 393 G N 0.632 109.429 108.800 -0.005 0.000 2.160 393 G HA2 -0.288 3.673 3.960 0.002 0.000 0.251 393 G HA3 -0.288 3.673 3.960 0.002 0.000 0.251 393 G C 0.657 175.558 174.900 0.002 0.000 1.008 393 G CA 0.411 45.511 45.100 0.000 0.000 0.724 393 G HN 0.375 nan 8.290 nan 0.000 0.514 394 L N -0.202 121.023 121.223 0.004 0.000 2.607 394 L HA 0.487 4.828 4.340 0.002 0.000 0.228 394 L C 1.733 178.694 176.870 0.150 0.000 1.123 394 L CA 0.429 55.300 54.840 0.051 0.000 0.890 394 L CB -0.216 41.851 42.059 0.013 0.000 1.103 394 L HN 1.073 nan 8.230 nan 0.000 0.468 395 G N 0.625 109.512 108.800 0.146 0.000 2.660 395 G HA2 -0.174 3.787 3.960 0.002 0.000 0.215 395 G HA3 -0.174 3.787 3.960 0.002 0.000 0.215 395 G C -0.576 174.498 174.900 0.290 0.000 1.345 395 G CA -0.851 44.354 45.100 0.176 0.000 0.877 395 G HN -0.033 nan 8.290 nan 0.000 0.549 396 K N 0.701 121.239 120.400 0.230 0.000 2.107 396 K HA 0.487 4.808 4.320 0.002 0.000 0.251 396 K C -2.220 174.451 176.600 0.118 0.000 1.012 396 K CA -1.562 54.863 56.287 0.229 0.000 0.920 396 K CB 0.129 32.723 32.500 0.158 0.000 1.033 396 K HN 0.296 nan 8.250 nan 0.000 0.478 397 P HA -0.036 nan 4.420 nan 0.000 0.264 397 P C 0.504 177.662 177.300 -0.238 0.000 1.183 397 P CA 0.395 63.133 63.100 -0.604 0.000 0.763 397 P CB 0.475 31.746 31.700 -0.714 0.000 0.807 398 E N 1.349 121.390 120.200 -0.265 0.000 2.158 398 E HA -0.056 4.296 4.350 0.002 0.000 0.191 398 E C 0.226 176.690 176.600 -0.226 0.000 0.982 398 E CA 0.832 57.175 56.400 -0.096 0.000 0.823 398 E CB 0.354 30.025 29.700 -0.048 0.000 0.766 398 E HN 0.411 nan 8.360 nan 0.000 0.468 399 T N -1.039 113.198 114.554 -0.528 0.000 2.821 399 T HA 0.471 4.823 4.350 0.002 0.000 0.306 399 T C -1.946 172.201 174.700 -0.922 0.000 1.313 399 T CA -0.758 60.905 62.100 -0.728 0.000 1.012 399 T CB 1.872 70.285 68.868 -0.758 0.000 1.298 399 T HN -0.157 nan 8.240 nan 0.000 0.502 400 V N 4.382 123.689 119.914 -1.011 0.000 2.488 400 V HA 0.710 4.832 4.120 0.002 0.000 0.293 400 V C -0.756 175.015 176.094 -0.539 0.000 1.027 400 V CA -0.864 60.941 62.300 -0.826 0.000 0.862 400 V CB 1.473 32.616 31.823 -1.132 0.000 1.008 400 V HN 0.702 nan 8.190 nan 0.000 0.428 401 R N 2.803 122.977 120.500 -0.544 0.000 2.673 401 R HA 0.519 4.860 4.340 0.002 0.000 0.281 401 R C -0.550 175.547 176.300 -0.339 0.000 0.991 401 R CA -0.882 54.911 56.100 -0.511 0.000 0.896 401 R CB 2.568 32.358 30.300 -0.851 0.000 1.201 401 R HN 0.668 nan 8.270 nan 0.000 0.457 402 R N 2.798 123.293 120.500 -0.009 0.000 2.389 402 R HA 0.250 4.592 4.340 0.002 0.000 0.295 402 R C -2.122 174.173 176.300 -0.009 0.000 1.075 402 R CA -1.440 54.684 56.100 0.040 0.000 1.005 402 R CB 0.529 30.858 30.300 0.048 0.000 0.987 402 R HN 0.214 nan 8.270 nan 0.000 0.452 403 P HA -0.068 nan 4.420 nan 0.000 0.267 403 P C -0.123 177.176 177.300 -0.002 0.000 1.200 403 P CA 0.231 63.368 63.100 0.061 0.000 0.772 403 P CB 0.469 32.211 31.700 0.071 0.000 0.855 404 I N 3.884 124.441 120.570 -0.021 0.000 2.696 404 I HA 0.252 4.423 4.170 0.002 0.000 0.284 404 I C 0.075 176.243 176.117 0.086 0.000 1.129 404 I CA 0.232 61.451 61.300 -0.135 0.000 1.410 404 I CB -0.029 37.914 38.000 -0.094 0.000 1.399 404 I HN 0.356 nan 8.210 nan 0.000 0.579 405 F N 3.444 123.289 119.950 -0.176 0.000 3.084 405 F HA 0.603 5.131 4.527 0.003 0.000 0.336 405 F C -0.639 175.307 175.800 0.244 0.000 1.230 405 F CA -1.278 56.745 58.000 0.037 0.000 0.993 405 F CB 0.156 39.182 39.000 0.042 0.000 1.496 405 F HN 0.207 nan 8.300 nan 0.000 0.522 406 E N 2.018 122.370 120.200 0.255 0.000 2.442 406 E HA 0.221 4.573 4.350 0.002 0.000 0.262 406 E C -2.526 174.103 176.600 0.047 0.000 1.004 406 E CA -1.192 55.299 56.400 0.153 0.000 0.928 406 E CB -0.125 29.701 29.700 0.209 0.000 0.937 406 E HN 0.226 nan 8.360 nan 0.000 0.446 407 P HA -0.002 nan 4.420 nan 0.000 0.267 407 P C -1.008 176.150 177.300 -0.236 0.000 1.205 407 P CA 0.046 62.941 63.100 -0.342 0.000 0.765 407 P CB 0.592 32.112 31.700 -0.300 0.000 0.828 408 V N 3.786 123.500 119.914 -0.333 0.000 2.304 408 V HA 0.166 4.287 4.120 0.002 0.000 0.278 408 V C 0.515 176.450 176.094 -0.266 0.000 1.018 408 V CA -0.702 61.516 62.300 -0.138 0.000 0.814 408 V CB 0.743 32.624 31.823 0.097 0.000 1.021 408 V HN 0.538 nan 8.190 nan 0.000 0.440 409 E N 3.101 123.176 120.200 -0.209 0.000 2.480 409 E HA 0.082 4.434 4.350 0.002 0.000 0.258 409 E C 0.706 177.179 176.600 -0.211 0.000 0.984 409 E CA 0.938 57.203 56.400 -0.225 0.000 0.930 409 E CB 0.302 29.913 29.700 -0.149 0.000 0.936 409 E HN 0.867 nan 8.360 nan 0.000 0.466 410 S N 0.912 116.460 115.700 -0.253 0.000 2.765 410 S HA -0.224 4.247 4.470 0.002 0.000 0.266 410 S C -0.046 174.397 174.600 -0.261 0.000 1.302 410 S CA 0.653 58.715 58.200 -0.230 0.000 1.274 410 S CB -1.187 61.903 63.200 -0.183 0.000 1.559 410 S HN 0.588 nan 8.310 nan 0.000 0.658 411 L N 2.455 123.515 121.223 -0.271 0.000 2.380 411 L HA 0.689 5.030 4.340 0.002 0.000 0.273 411 L C -0.027 176.708 176.870 -0.226 0.000 1.138 411 L CA 0.921 55.624 54.840 -0.227 0.000 0.832 411 L CB 0.437 42.474 42.059 -0.036 0.000 1.124 411 L HN 0.326 nan 8.230 nan 0.000 0.454 412 M N 4.624 124.041 119.600 -0.306 0.000 2.520 412 M HA 0.402 4.884 4.480 0.002 0.000 0.283 412 M C -1.747 174.245 176.300 -0.514 0.000 1.237 412 M CA -0.461 54.743 55.300 -0.159 0.000 0.885 412 M CB 2.373 34.908 32.600 -0.107 0.000 1.727 412 M HN 0.387 nan 8.290 nan 0.000 0.468 413 Y N 0.357 120.689 120.300 0.053 0.000 2.524 413 Y HA 0.663 5.214 4.550 0.002 0.000 0.347 413 Y C -0.936 174.977 175.900 0.022 0.000 1.005 413 Y CA -0.806 57.140 58.100 -0.257 0.000 1.025 413 Y CB 1.847 39.965 38.460 -0.571 0.000 1.275 413 Y HN 0.382 nan 8.280 nan 0.000 0.460 414 F N 2.687 122.650 119.950 0.021 0.000 2.404 414 F HA 0.425 4.953 4.527 0.002 0.000 0.339 414 F C 0.160 175.957 175.800 -0.005 0.000 1.105 414 F CA -1.909 56.145 58.000 0.089 0.000 1.087 414 F CB 0.782 39.894 39.000 0.188 0.000 1.143 414 F HN 0.265 nan 8.300 nan 0.000 0.491 415 M N 3.226 122.948 119.600 0.203 0.000 2.198 415 M HA 0.233 4.714 4.480 0.002 0.000 0.315 415 M C -2.176 174.226 176.300 0.169 0.000 1.134 415 M CA -2.502 52.887 55.300 0.148 0.000 1.171 415 M CB -0.357 32.235 32.600 -0.014 0.000 1.413 415 M HN 0.180 nan 8.290 nan 0.000 0.467 416 P HA -0.033 nan 4.420 nan 0.000 0.261 416 P C -0.410 177.018 177.300 0.213 0.000 1.173 416 P CA 0.326 63.550 63.100 0.206 0.000 0.760 416 P CB 0.215 32.018 31.700 0.172 0.000 0.783 417 K N 4.086 124.430 120.400 -0.094 0.000 2.412 417 K HA 0.011 4.332 4.320 0.002 0.000 0.281 417 K C 0.316 176.658 176.600 -0.429 0.000 1.027 417 K CA -0.193 55.866 56.287 -0.379 0.000 0.989 417 K CB 0.303 32.498 32.500 -0.509 0.000 0.935 417 K HN 0.300 nan 8.250 nan 0.000 0.475 418 K N 5.017 125.030 120.400 -0.645 0.000 2.436 418 K HA 0.003 4.324 4.320 0.002 0.000 0.275 418 K C -1.902 174.238 176.600 -0.767 0.000 0.999 418 K CA -1.256 54.246 56.287 -1.308 0.000 0.980 418 K CB 0.738 32.660 32.500 -0.963 0.000 0.919 418 K HN 0.352 nan 8.250 nan 0.000 0.484 419 P HA -0.214 nan 4.420 nan 0.000 0.216 419 P C 0.295 177.450 177.300 -0.242 0.000 1.150 419 P CA 1.442 64.325 63.100 -0.362 0.000 0.843 419 P CB 0.045 31.577 31.700 -0.279 0.000 0.787 420 D N -1.510 118.739 120.400 -0.251 0.000 2.309 420 D HA -0.058 4.583 4.640 0.002 0.000 0.212 420 D C 1.515 177.754 176.300 -0.102 0.000 0.968 420 D CA 1.547 55.457 54.000 -0.150 0.000 0.882 420 D CB -0.980 39.741 40.800 -0.132 0.000 0.918 420 D HN 0.305 nan 8.370 nan 0.000 0.503 421 G N -0.044 108.687 108.800 -0.117 0.000 2.229 421 G HA2 -0.253 3.709 3.960 0.002 0.000 0.189 421 G HA3 -0.253 3.709 3.960 0.002 0.000 0.189 421 G C -0.069 174.889 174.900 0.096 0.000 1.000 421 G CA 0.029 45.131 45.100 0.002 0.000 0.663 421 G HN 0.559 nan 8.290 nan 0.000 0.493 422 E N 0.415 120.613 120.200 -0.002 0.000 2.415 422 E HA 0.411 4.762 4.350 0.002 0.000 0.263 422 E C -0.557 176.126 176.600 0.138 0.000 0.995 422 E CA -0.344 56.104 56.400 0.079 0.000 0.915 422 E CB 0.109 29.807 29.700 -0.003 0.000 0.951 422 E HN 0.096 nan 8.360 nan 0.000 0.449 423 F N 3.289 123.237 119.950 -0.003 0.000 2.432 423 F HA 0.352 4.880 4.527 0.002 0.000 0.329 423 F C 0.156 176.019 175.800 0.104 0.000 1.076 423 F CA -0.878 57.115 58.000 -0.011 0.000 1.018 423 F CB 1.567 40.453 39.000 -0.190 0.000 1.201 423 F HN 0.406 nan 8.300 nan 0.000 0.489 424 C N 3.280 122.704 119.300 0.206 0.000 2.346 424 C HA 0.881 5.343 4.460 0.002 0.000 0.326 424 C C -0.540 174.616 174.990 0.278 0.000 1.224 424 C CA -0.471 58.655 59.018 0.180 0.000 1.408 424 C CB -0.742 26.937 27.740 -0.101 0.000 2.089 424 C HN 0.912 nan 8.230 nan 0.000 0.456 425 A N 4.686 127.819 122.820 0.523 0.000 2.288 425 A HA 0.822 5.143 4.320 0.002 0.000 0.320 425 A C 0.043 178.098 177.584 0.785 0.000 1.217 425 A CA -0.113 52.348 52.037 0.706 0.000 0.840 425 A CB 0.839 20.338 19.000 0.831 0.000 1.179 425 A HN 1.746 nan 8.150 nan 0.000 0.504 426 A N 2.606 125.881 122.820 0.758 0.000 2.260 426 A HA 0.645 4.966 4.320 0.002 0.000 0.308 426 A C -0.799 177.280 177.584 0.825 0.000 1.254 426 A CA -0.228 52.346 52.037 0.896 0.000 0.874 426 A CB -0.046 19.447 19.000 0.822 0.000 1.153 426 A HN 0.705 nan 8.150 nan 0.000 0.527 427 L N 1.817 123.496 121.223 0.761 0.000 2.341 427 L HA 0.581 4.922 4.340 0.002 0.000 0.278 427 L C 0.409 177.313 176.870 0.057 0.000 1.005 427 L CA 0.128 55.215 54.840 0.412 0.000 0.818 427 L CB 2.089 44.415 42.059 0.446 0.000 1.259 427 L HN 0.599 nan 8.230 nan 0.000 0.418 428 S N 4.151 119.555 115.700 -0.494 0.000 2.530 428 S HA 0.871 5.342 4.470 0.002 0.000 0.322 428 S C -0.895 173.424 174.600 -0.469 0.000 1.085 428 S CA -0.394 57.257 58.200 -0.914 0.000 1.096 428 S CB 0.180 62.248 63.200 -1.887 0.000 0.988 428 S HN 0.484 nan 8.310 nan 0.000 0.466 429 L N 4.298 125.334 121.223 -0.312 0.000 2.424 429 L HA 0.616 4.957 4.340 0.002 0.000 0.258 429 L C 0.100 176.870 176.870 -0.166 0.000 0.995 429 L CA -1.251 53.468 54.840 -0.202 0.000 0.821 429 L CB 2.224 44.201 42.059 -0.136 0.000 1.383 429 L HN 0.686 nan 8.230 nan 0.000 0.410 430 R N -0.484 119.936 120.500 -0.134 0.000 2.734 430 R HA 0.072 4.413 4.340 0.002 0.000 0.266 430 R C -0.234 176.020 176.300 -0.077 0.000 1.044 430 R CA -0.443 55.598 56.100 -0.099 0.000 1.128 430 R CB 0.536 30.787 30.300 -0.081 0.000 1.010 430 R HN 0.501 nan 8.270 nan 0.000 0.461 431 D N 1.330 121.695 120.400 -0.059 0.000 2.158 431 D HA -0.218 4.423 4.640 0.002 0.000 0.197 431 D C 1.481 177.755 176.300 -0.043 0.000 0.995 431 D CA 1.801 55.776 54.000 -0.042 0.000 0.846 431 D CB -0.109 40.672 40.800 -0.031 0.000 0.941 431 D HN 0.771 nan 8.370 nan 0.000 0.456 432 E N 0.185 120.357 120.200 -0.046 0.000 2.038 432 E HA -0.187 4.165 4.350 0.002 0.000 0.195 432 E C 1.388 177.952 176.600 -0.059 0.000 1.000 432 E CA 1.323 57.696 56.400 -0.046 0.000 0.803 432 E CB 0.190 29.864 29.700 -0.044 0.000 0.750 432 E HN 0.142 nan 8.360 nan 0.000 0.448 433 D N 0.008 120.364 120.400 -0.072 0.000 2.097 433 D HA -0.176 4.465 4.640 0.002 0.000 0.195 433 D C 1.878 178.112 176.300 -0.110 0.000 0.989 433 D CA 1.059 55.000 54.000 -0.098 0.000 0.827 433 D CB -0.298 40.437 40.800 -0.110 0.000 0.966 433 D HN 0.164 nan 8.370 nan 0.000 0.456 434 M N 0.990 120.544 119.600 -0.077 0.000 2.080 434 M HA -0.153 4.328 4.480 0.002 0.000 0.260 434 M C 1.118 177.404 176.300 -0.024 0.000 1.068 434 M CA 1.542 56.824 55.300 -0.030 0.000 1.109 434 M CB -0.197 32.418 32.600 0.026 0.000 1.342 434 M HN -0.193 nan 8.290 nan 0.000 0.405 435 D N -0.444 119.935 120.400 -0.036 0.000 2.117 435 D HA -0.141 4.500 4.640 0.002 0.000 0.197 435 D C 2.174 178.449 176.300 -0.041 0.000 0.987 435 D CA 1.319 55.296 54.000 -0.038 0.000 0.829 435 D CB -0.284 40.495 40.800 -0.036 0.000 0.961 435 D HN 0.422 nan 8.370 nan 0.000 0.460 436 R N -0.134 120.331 120.500 -0.058 0.000 2.075 436 R HA -0.071 4.271 4.340 0.002 0.000 0.232 436 R C 2.274 178.524 176.300 -0.084 0.000 1.126 436 R CA 0.396 56.459 56.100 -0.060 0.000 0.963 436 R CB -0.395 29.864 30.300 -0.069 0.000 0.858 436 R HN 0.104 nan 8.270 nan 0.000 0.435 437 L N 1.682 122.804 121.223 -0.169 0.000 2.012 437 L HA -0.200 4.142 4.340 0.002 0.000 0.210 437 L C 1.687 178.467 176.870 -0.149 0.000 1.073 437 L CA 1.885 56.516 54.840 -0.348 0.000 0.748 437 L CB -0.232 41.441 42.059 -0.645 0.000 0.891 437 L HN -0.020 nan 8.230 nan 0.000 0.431 438 K N -0.967 119.444 120.400 0.019 0.000 2.209 438 K HA -0.050 4.272 4.320 0.002 0.000 0.204 438 K C 1.745 178.444 176.600 0.166 0.000 1.048 438 K CA 1.128 57.535 56.287 0.200 0.000 0.940 438 K CB -0.242 32.295 32.500 0.060 0.000 0.729 438 K HN 0.459 nan 8.250 nan 0.000 0.451 439 A N 0.811 123.681 122.820 0.084 0.000 2.308 439 A HA -0.025 4.296 4.320 0.002 0.000 0.217 439 A C 0.277 177.918 177.584 0.095 0.000 1.216 439 A CA -0.122 51.960 52.037 0.074 0.000 0.864 439 A CB 0.122 19.140 19.000 0.030 0.000 0.902 439 A HN 0.148 nan 8.150 nan 0.000 0.499 440 D N 0.633 121.107 120.400 0.124 0.000 2.339 440 D HA 0.330 4.971 4.640 0.002 0.000 0.256 440 D C 1.320 177.745 176.300 0.208 0.000 1.214 440 D CA 0.622 54.704 54.000 0.136 0.000 0.877 440 D CB 1.288 42.147 40.800 0.099 0.000 1.111 440 D HN 0.185 nan 8.370 nan 0.000 0.478 441 K N 3.776 124.266 120.400 0.149 0.000 2.147 441 K HA -0.170 4.152 4.320 0.002 0.000 0.205 441 K C 1.853 178.567 176.600 0.189 0.000 1.049 441 K CA 1.457 57.829 56.287 0.142 0.000 0.936 441 K CB -0.565 31.990 32.500 0.091 0.000 0.722 441 K HN 0.677 nan 8.250 nan 0.000 0.446 442 E N -1.178 119.158 120.200 0.227 0.000 2.106 442 E HA -0.107 4.244 4.350 0.002 0.000 0.192 442 E C 1.946 178.870 176.600 0.541 0.000 0.984 442 E CA 0.784 57.378 56.400 0.323 0.000 0.806 442 E CB -0.124 29.732 29.700 0.260 0.000 0.750 442 E HN 0.751 nan 8.360 nan 0.000 0.458 443 W N 1.779 123.232 121.300 0.255 0.000 2.378 443 W HA -0.171 4.489 4.660 0.002 0.000 0.313 443 W C 2.110 178.845 176.519 0.360 0.000 1.197 443 W CA 2.176 59.712 57.345 0.318 0.000 1.304 443 W CB -0.338 29.162 29.460 0.065 0.000 1.148 443 W HN 0.082 nan 8.180 nan 0.000 0.494 444 T N -1.058 113.656 114.554 0.267 0.000 3.072 444 T HA -0.144 4.207 4.350 0.002 0.000 0.266 444 T C 1.723 176.416 174.700 -0.011 0.000 1.127 444 T CA 1.304 63.458 62.100 0.090 0.000 1.107 444 T CB -0.383 68.596 68.868 0.184 0.000 0.910 444 T HN 0.196 nan 8.240 nan 0.000 0.513 445 K N -0.150 120.257 120.400 0.012 0.000 2.152 445 K HA -0.142 4.180 4.320 0.002 0.000 0.206 445 K C 1.190 177.519 176.600 -0.452 0.000 1.048 445 K CA 1.547 57.705 56.287 -0.214 0.000 0.933 445 K CB -0.124 32.230 32.500 -0.244 0.000 0.721 445 K HN 0.588 nan 8.250 nan 0.000 0.447 446 Y N -1.289 118.916 120.300 -0.158 0.000 2.638 446 Y HA 0.346 4.898 4.550 0.002 0.000 0.275 446 Y C 0.461 176.052 175.900 -0.514 0.000 1.122 446 Y CA -0.211 57.737 58.100 -0.254 0.000 1.266 446 Y CB 0.528 38.800 38.460 -0.313 0.000 1.317 446 Y HN -0.060 nan 8.280 nan 0.000 0.501 447 A N 1.119 123.565 122.820 -0.622 0.000 2.269 447 A HA 0.447 4.769 4.320 0.002 0.000 0.302 447 A C -0.535 176.806 177.584 -0.405 0.000 1.266 447 A CA -0.388 50.971 52.037 -1.131 0.000 0.894 447 A CB 0.278 18.236 19.000 -1.735 0.000 1.147 447 A HN 0.194 nan 8.150 nan 0.000 0.537 448 Q N 2.280 121.913 119.800 -0.277 0.000 2.322 448 Q HA 0.332 4.673 4.340 0.002 0.000 0.256 448 Q C -0.951 175.164 176.000 0.192 0.000 0.960 448 Q CA -0.267 55.539 55.803 0.005 0.000 0.934 448 Q CB 0.269 28.987 28.738 -0.034 0.000 1.200 448 Q HN 0.629 nan 8.270 nan 0.000 0.435 449 Y N 4.179 124.601 120.300 0.203 0.000 2.526 449 Y HA 0.190 4.742 4.550 0.002 0.000 0.330 449 Y C -0.104 175.775 175.900 -0.035 0.000 1.156 449 Y CA 0.428 58.552 58.100 0.041 0.000 1.419 449 Y CB 0.603 39.141 38.460 0.130 0.000 1.250 449 Y HN 0.544 nan 8.280 nan 0.000 0.540 450 V N 4.551 123.962 119.914 -0.839 0.000 2.996 450 V HA 0.443 4.564 4.120 0.002 0.000 0.235 450 V C 0.954 176.535 176.094 -0.856 0.000 1.205 450 V CA 0.571 62.538 62.300 -0.554 0.000 1.225 450 V CB -0.313 31.448 31.823 -0.103 0.000 0.995 450 V HN 1.273 nan 8.190 nan 0.000 0.484 451 G N 0.000 108.153 108.800 -1.079 0.000 5.446 451 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 451 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 451 G CA 0.000 44.719 45.100 -0.635 0.000 0.502 451 G HN 0.000 nan 8.290 nan 0.000 0.925