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 1vgv_1_C DATA FIRST_RESID 2 DATA SEQUENCE KVLTVFGTRP EAIKXAPLVH ALAKDPFFEA KVCVTAQHRE XLDQVLKLFS DATA SEQUENCE IVPDYDLNIX XXGQGLTEIT CRILEGLKPI LAEFKPDVVL VHGDTTTTLA DATA SEQUENCE TSLAAFYQRI PVGHVEAGLR TGDLYSPWPE EANRTLTGHL AXYHFSPTET DATA SEQUENCE SRQNLLRENV ADSRIFITGN TVIDALLWVR DQVXSSDKLR SELAANYPFI DATA SEQUENCE DPDKKXILVT GHRXXXFGRG FEEICHALAD IATTHQDIQI VYPVHLNPNV DATA SEQUENCE REPVNRILGH VKNVILIDPQ EYLPFVWLXN HAWLILTDSG GIQEEAPSLG DATA SEQUENCE KPVLVXRDTT ERPEAVTAGT VRLVGTDKQR IVEEVTRLLK DENEYQAXSR DATA SEQUENCE AHNPYGDGQA CSRILEALKN NR 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.650 176.600 0.083 0.000 0.988 2 K CA 0.000 56.313 56.287 0.043 0.000 0.838 2 K CB 0.000 32.365 32.500 -0.226 0.000 1.064 3 V N 2.902 122.960 119.914 0.239 0.000 2.680 3 V HA 0.565 4.685 4.120 0.000 0.000 0.309 3 V C -1.058 175.248 176.094 0.353 0.000 1.052 3 V CA -0.962 61.466 62.300 0.212 0.000 0.908 3 V CB 1.917 33.809 31.823 0.114 0.000 1.001 3 V HN 0.628 nan 8.190 nan 0.000 0.431 4 L N 3.624 125.021 121.223 0.290 0.000 2.376 4 L HA 0.732 5.072 4.340 0.000 0.000 0.275 4 L C -0.135 176.832 176.870 0.162 0.000 0.987 4 L CA 0.391 55.413 54.840 0.303 0.000 0.828 4 L CB 2.109 44.391 42.059 0.371 0.000 1.249 4 L HN 0.729 nan 8.230 nan 0.000 0.409 5 T N 4.535 119.174 114.554 0.143 0.000 2.767 5 T HA 0.679 5.029 4.350 0.000 0.000 0.284 5 T C -0.687 174.113 174.700 0.168 0.000 0.973 5 T CA -0.361 61.833 62.100 0.158 0.000 0.996 5 T CB 1.284 70.257 68.868 0.174 0.000 0.927 5 T HN 0.357 nan 8.240 nan 0.000 0.456 6 V N 5.388 125.408 119.914 0.177 0.000 2.531 6 V HA 0.802 4.922 4.120 0.000 0.000 0.301 6 V C -0.752 175.469 176.094 0.211 0.000 1.034 6 V CA -0.965 61.379 62.300 0.073 0.000 0.865 6 V CB 0.833 32.667 31.823 0.019 0.000 0.995 6 V HN 0.894 nan 8.190 nan 0.000 0.424 7 F N 0.851 120.793 119.950 -0.013 0.000 2.745 7 F HA 0.964 5.491 4.527 0.000 0.000 0.316 7 F C 0.489 176.271 175.800 -0.031 0.000 1.155 7 F CA -0.652 57.332 58.000 -0.026 0.000 0.937 7 F CB 1.578 40.540 39.000 -0.064 0.000 1.361 7 F HN 0.541 nan 8.300 nan 0.000 0.472 8 G N -0.612 108.267 108.800 0.131 0.000 3.934 8 G HA2 0.387 4.347 3.960 0.000 0.000 0.212 8 G HA3 0.387 4.347 3.960 0.000 0.000 0.212 8 G C -0.554 174.383 174.900 0.062 0.000 1.126 8 G CA 0.330 45.443 45.100 0.022 0.000 0.877 8 G HN 0.980 nan 8.290 nan 0.000 0.556 9 T N -3.219 111.390 114.554 0.091 0.000 2.926 9 T HA 0.545 4.895 4.350 0.000 0.000 0.289 9 T C 1.009 175.718 174.700 0.015 0.000 1.054 9 T CA -0.588 61.531 62.100 0.031 0.000 1.015 9 T CB 2.794 71.652 68.868 -0.016 0.000 1.167 9 T HN -0.022 nan 8.240 nan 0.000 0.526 10 R N 0.512 120.997 120.500 -0.024 0.000 2.082 10 R HA -0.032 4.308 4.340 0.000 0.000 0.234 10 R C -0.876 175.341 176.300 -0.139 0.000 1.136 10 R CA 1.806 57.873 56.100 -0.056 0.000 0.935 10 R CB -1.456 28.810 30.300 -0.057 0.000 0.842 10 R HN 0.517 nan 8.270 nan 0.000 0.430 11 P HA -0.145 nan 4.420 nan 0.000 0.215 11 P C 0.626 177.755 177.300 -0.285 0.000 1.153 11 P CA 1.307 64.287 63.100 -0.200 0.000 0.853 11 P CB -0.022 31.595 31.700 -0.138 0.000 0.788 12 E N -0.544 119.514 120.200 -0.235 0.000 2.077 12 E HA -0.173 4.177 4.350 0.000 0.000 0.193 12 E C 2.010 178.290 176.600 -0.533 0.000 0.989 12 E CA 1.116 57.304 56.400 -0.354 0.000 0.800 12 E CB -0.478 29.173 29.700 -0.082 0.000 0.746 12 E HN 0.054 nan 8.360 nan 0.000 0.452 13 A N 0.876 123.477 122.820 -0.366 0.000 1.902 13 A HA -0.187 4.133 4.320 0.000 0.000 0.217 13 A C 2.125 179.314 177.584 -0.659 0.000 1.181 13 A CA 1.247 52.974 52.037 -0.517 0.000 0.623 13 A CB -0.617 18.337 19.000 -0.075 0.000 0.818 13 A HN 0.272 nan 8.150 nan 0.000 0.443 14 I N -0.427 119.816 120.570 -0.545 0.000 2.127 14 I HA -0.214 3.956 4.170 0.000 0.000 0.241 14 I C 1.371 177.097 176.117 -0.652 0.000 1.075 14 I CA 1.121 62.032 61.300 -0.649 0.000 1.334 14 I CB -0.299 37.281 38.000 -0.701 0.000 1.040 14 I HN 0.242 nan 8.210 nan 0.000 0.405 18 P HA -0.052 nan 4.420 nan 0.000 0.220 18 P C 1.518 178.691 177.300 -0.211 0.000 1.148 18 P CA 1.013 63.947 63.100 -0.275 0.000 0.803 18 P CB 0.008 31.599 31.700 -0.181 0.000 0.782 19 L N -0.519 120.548 121.223 -0.260 0.000 2.131 19 L HA -0.055 4.285 4.340 0.000 0.000 0.206 19 L C 2.253 179.006 176.870 -0.196 0.000 1.087 19 L CA 1.496 56.193 54.840 -0.238 0.000 0.767 19 L CB -1.213 40.694 42.059 -0.254 0.000 0.917 19 L HN -0.235 nan 8.230 nan 0.000 0.441 20 V N -0.181 119.627 119.914 -0.177 0.000 2.282 20 V HA -0.394 3.726 4.120 0.000 0.000 0.249 20 V C 2.571 178.655 176.094 -0.016 0.000 1.057 20 V CA 2.263 64.511 62.300 -0.085 0.000 1.032 20 V CB -1.064 30.721 31.823 -0.065 0.000 0.645 20 V HN 0.689 nan 8.190 nan 0.000 0.447 21 H N 0.098 119.086 119.070 -0.136 0.000 2.321 21 H HA -0.159 4.397 4.556 0.000 0.000 0.300 21 H C 2.262 177.554 175.328 -0.059 0.000 1.087 21 H CA 1.462 57.459 56.048 -0.085 0.000 1.319 21 H CB 0.144 29.844 29.762 -0.104 0.000 1.379 21 H HN 0.423 nan 8.280 nan 0.000 0.501 22 A N 1.291 123.979 122.820 -0.220 0.000 1.902 22 A HA -0.102 4.218 4.320 0.000 0.000 0.217 22 A C 2.641 180.140 177.584 -0.142 0.000 1.181 22 A CA 1.131 53.013 52.037 -0.258 0.000 0.623 22 A CB -0.813 18.046 19.000 -0.235 0.000 0.818 22 A HN 0.440 nan 8.150 nan 0.000 0.443 23 L N -0.767 120.358 121.223 -0.164 0.000 2.046 23 L HA -0.225 4.115 4.340 0.000 0.000 0.208 23 L C 3.139 180.028 176.870 0.032 0.000 1.077 23 L CA 1.109 55.853 54.840 -0.159 0.000 0.747 23 L CB -0.567 41.349 42.059 -0.239 0.000 0.896 23 L HN 0.459 nan 8.230 nan 0.000 0.432 24 A N 0.011 122.855 122.820 0.041 0.000 1.883 24 A HA -0.283 4.037 4.320 0.000 0.000 0.217 24 A C 2.400 180.052 177.584 0.113 0.000 1.186 24 A CA 2.212 54.305 52.037 0.093 0.000 0.624 24 A CB -0.456 18.609 19.000 0.109 0.000 0.822 24 A HN 0.358 nan 8.150 nan 0.000 0.444 25 K N -0.314 120.143 120.400 0.095 0.000 2.062 25 K HA -0.106 4.214 4.320 0.000 0.000 0.205 25 K C 0.131 176.792 176.600 0.100 0.000 1.051 25 K CA 0.692 57.032 56.287 0.088 0.000 0.941 25 K CB -0.137 32.382 32.500 0.031 0.000 0.719 25 K HN 0.409 nan 8.250 nan 0.000 0.440 26 D N 1.241 121.720 120.400 0.132 0.000 2.450 26 D HA -0.023 4.617 4.640 0.000 0.000 0.247 26 D C -1.702 174.729 176.300 0.218 0.000 1.162 26 D CA -1.436 52.683 54.000 0.198 0.000 0.879 26 D CB 1.528 42.525 40.800 0.328 0.000 1.163 26 D HN 0.140 nan 8.370 nan 0.000 0.472 27 P HA -0.055 nan 4.420 nan 0.000 0.241 27 P C 1.364 178.699 177.300 0.058 0.000 1.191 27 P CA 0.119 63.277 63.100 0.096 0.000 0.771 27 P CB -0.011 31.724 31.700 0.060 0.000 0.929 28 F N 0.600 120.453 119.950 -0.162 0.000 2.259 28 F HA 0.109 4.636 4.527 0.000 0.000 0.298 28 F C 0.539 176.039 175.800 -0.499 0.000 1.088 28 F CA 0.598 58.352 58.000 -0.410 0.000 1.358 28 F CB -0.246 38.346 39.000 -0.680 0.000 1.040 28 F HN -0.322 nan 8.300 nan 0.000 0.505 29 F N 0.243 120.349 119.950 0.260 0.000 2.483 29 F HA 0.345 4.872 4.527 0.000 0.000 0.329 29 F C 0.319 176.183 175.800 0.107 0.000 1.064 29 F CA -1.084 57.022 58.000 0.177 0.000 0.986 29 F CB 0.848 39.951 39.000 0.173 0.000 1.218 29 F HN -0.252 nan 8.300 nan 0.000 0.484 30 E N 1.343 121.732 120.200 0.317 0.000 3.167 30 E HA 0.546 4.896 4.350 0.000 0.000 0.212 30 E C -1.170 175.616 176.600 0.310 0.000 1.143 30 E CA -0.529 56.021 56.400 0.251 0.000 1.002 30 E CB 0.492 30.321 29.700 0.216 0.000 1.315 30 E HN 0.727 nan 8.360 nan 0.000 0.422 31 A N 3.529 126.491 122.820 0.237 0.000 2.440 31 A HA 0.364 4.684 4.320 0.000 0.000 0.251 31 A C -0.255 177.388 177.584 0.099 0.000 1.089 31 A CA 0.084 52.228 52.037 0.178 0.000 0.779 31 A CB 0.485 19.544 19.000 0.099 0.000 1.022 31 A HN 0.509 nan 8.150 nan 0.000 0.492 32 K N 0.922 121.366 120.400 0.074 0.000 2.477 32 K HA 0.637 4.957 4.320 0.000 0.000 0.255 32 K C -1.737 174.881 176.600 0.030 0.000 0.952 32 K CA -0.750 55.503 56.287 -0.057 0.000 0.826 32 K CB 2.660 34.935 32.500 -0.374 0.000 1.331 32 K HN 0.384 nan 8.250 nan 0.000 0.437 33 V N 1.351 121.269 119.914 0.008 0.000 2.531 33 V HA 0.289 4.409 4.120 0.000 0.000 0.301 33 V C -0.876 175.231 176.094 0.021 0.000 1.034 33 V CA -0.836 61.480 62.300 0.028 0.000 0.865 33 V CB 1.574 33.413 31.823 0.026 0.000 0.995 33 V HN 0.930 nan 8.190 nan 0.000 0.424 34 C N 6.212 125.502 119.300 -0.017 0.000 2.382 34 C HA 0.873 5.333 4.460 0.000 0.000 0.327 34 C C -0.412 174.413 174.990 -0.274 0.000 1.250 34 C CA -0.160 58.839 59.018 -0.032 0.000 1.707 34 C CB 0.829 28.554 27.740 -0.025 0.000 2.272 34 C HN 0.722 nan 8.230 nan 0.000 0.506 35 V N 5.428 125.185 119.914 -0.262 0.000 2.588 35 V HA 0.542 4.662 4.120 0.000 0.000 0.304 35 V C 0.725 176.702 176.094 -0.195 0.000 1.042 35 V CA -0.167 61.902 62.300 -0.386 0.000 0.877 35 V CB 2.465 34.036 31.823 -0.420 0.000 0.996 35 V HN 0.953 nan 8.190 nan 0.000 0.425 36 T N 1.544 115.999 114.554 -0.165 0.000 3.268 36 T HA 0.522 4.872 4.350 0.000 0.000 0.258 36 T C 0.388 175.052 174.700 -0.059 0.000 0.966 36 T CA 0.156 62.205 62.100 -0.087 0.000 0.952 36 T CB 0.375 69.204 68.868 -0.065 0.000 1.132 36 T HN 0.895 nan 8.240 nan 0.000 0.536 37 A N 1.266 124.051 122.820 -0.059 0.000 2.567 37 A HA 0.165 4.485 4.320 0.000 0.000 0.240 37 A C 1.408 178.991 177.584 -0.001 0.000 1.053 37 A CA -0.051 51.976 52.037 -0.017 0.000 0.755 37 A CB 0.137 19.132 19.000 -0.008 0.000 0.978 37 A HN 0.710 nan 8.150 nan 0.000 0.507 38 Q N 1.356 121.170 119.800 0.024 0.000 1.961 38 Q HA -0.090 4.250 4.340 0.000 0.000 0.197 38 Q C 0.605 176.643 176.000 0.062 0.000 0.977 38 Q CA 1.521 57.344 55.803 0.033 0.000 0.830 38 Q CB -0.068 28.691 28.738 0.034 0.000 0.896 38 Q HN 0.944 nan 8.270 nan 0.000 0.437 39 H N 0.353 119.411 119.070 -0.020 0.000 2.690 39 H HA 0.244 4.800 4.556 0.000 0.000 0.289 39 H C 0.666 175.988 175.328 -0.009 0.000 1.089 39 H CA -0.414 55.626 56.048 -0.014 0.000 1.299 39 H CB 0.650 30.400 29.762 -0.020 0.000 1.405 39 H HN 0.183 nan 8.280 nan 0.000 0.463 40 R N 2.317 122.752 120.500 -0.110 0.000 2.064 40 R HA -0.083 4.257 4.340 0.000 0.000 0.228 40 R C 0.794 177.092 176.300 -0.003 0.000 1.144 40 R CA 0.786 56.861 56.100 -0.042 0.000 0.932 40 R CB -0.191 30.071 30.300 -0.063 0.000 0.833 40 R HN 0.695 nan 8.270 nan 0.000 0.429 44 D N 0.756 121.206 120.400 0.083 0.000 2.149 44 D HA -0.176 4.464 4.640 0.000 0.000 0.198 44 D C 1.667 178.019 176.300 0.087 0.000 0.990 44 D CA 1.925 55.966 54.000 0.069 0.000 0.839 44 D CB 0.042 40.867 40.800 0.040 0.000 0.948 44 D HN 0.649 nan 8.370 nan 0.000 0.460 45 Q N 0.322 120.182 119.800 0.100 0.000 2.084 45 Q HA -0.084 4.256 4.340 0.000 0.000 0.202 45 Q C 2.456 178.544 176.000 0.147 0.000 0.978 45 Q CA 0.887 56.758 55.803 0.114 0.000 0.844 45 Q CB -0.088 28.723 28.738 0.122 0.000 0.898 45 Q HN 0.163 nan 8.270 nan 0.000 0.426 46 V N 1.402 121.413 119.914 0.162 0.000 2.358 46 V HA -0.245 3.875 4.120 0.000 0.000 0.246 46 V C 2.232 178.485 176.094 0.265 0.000 1.047 46 V CA 1.536 63.973 62.300 0.228 0.000 1.035 46 V CB -0.556 31.348 31.823 0.134 0.000 0.658 46 V HN 0.293 nan 8.190 nan 0.000 0.452 47 L N 0.014 121.344 121.223 0.177 0.000 2.017 47 L HA -0.225 4.115 4.340 0.000 0.000 0.208 47 L C 2.577 179.532 176.870 0.141 0.000 1.073 47 L CA 2.126 57.061 54.840 0.158 0.000 0.745 47 L CB -0.756 41.374 42.059 0.117 0.000 0.894 47 L HN 0.307 nan 8.230 nan 0.000 0.432 48 K N 0.568 121.036 120.400 0.113 0.000 2.009 48 K HA -0.257 4.063 4.320 0.000 0.000 0.210 48 K C 2.247 178.901 176.600 0.090 0.000 1.049 48 K CA 1.781 58.119 56.287 0.084 0.000 0.929 48 K CB -0.288 32.253 32.500 0.069 0.000 0.714 48 K HN 0.092 nan 8.250 nan 0.000 0.440 49 L N 0.782 122.071 121.223 0.111 0.000 2.021 49 L HA -0.174 4.166 4.340 0.000 0.000 0.215 49 L C 1.660 178.491 176.870 -0.067 0.000 1.074 49 L CA 1.894 56.767 54.840 0.056 0.000 0.760 49 L CB -0.571 41.546 42.059 0.097 0.000 0.889 49 L HN 0.216 nan 8.230 nan 0.000 0.433 50 F N -0.334 119.608 119.950 -0.014 0.000 2.732 50 F HA 0.234 4.761 4.527 0.000 0.000 0.303 50 F C 1.411 177.121 175.800 -0.150 0.000 1.110 50 F CA 0.411 58.284 58.000 -0.211 0.000 1.355 50 F CB -0.242 38.564 39.000 -0.324 0.000 1.081 50 F HN 0.010 nan 8.300 nan 0.000 0.565 51 S N 1.191 116.935 115.700 0.074 0.000 3.711 51 S HA -0.203 4.267 4.470 0.000 0.000 0.374 51 S C -0.079 174.540 174.600 0.031 0.000 0.969 51 S CA 0.124 58.347 58.200 0.038 0.000 1.198 51 S CB -1.883 61.323 63.200 0.011 0.000 0.903 51 S HN 0.301 nan 8.310 nan 0.000 0.493 52 I N 1.293 121.898 120.570 0.058 0.000 2.354 52 I HA 0.324 4.494 4.170 0.000 0.000 0.286 52 I C 0.045 176.185 176.117 0.038 0.000 1.007 52 I CA -0.565 60.765 61.300 0.050 0.000 1.167 52 I CB 1.671 39.719 38.000 0.080 0.000 1.320 52 I HN 0.020 nan 8.210 nan 0.000 0.458 53 V N 8.978 128.898 119.914 0.011 0.000 2.277 53 V HA 0.264 4.384 4.120 0.000 0.000 0.269 53 V C -1.832 174.238 176.094 -0.040 0.000 1.036 53 V CA -1.479 60.812 62.300 -0.015 0.000 0.821 53 V CB 0.802 32.609 31.823 -0.025 0.000 1.052 53 V HN 0.583 nan 8.190 nan 0.000 0.462 54 P HA 0.176 nan 4.420 nan 0.000 0.271 54 P C 0.306 177.521 177.300 -0.143 0.000 1.220 54 P CA -0.060 62.990 63.100 -0.083 0.000 0.768 54 P CB 1.282 32.922 31.700 -0.101 0.000 0.848 55 D N 1.523 121.797 120.400 -0.210 0.000 2.097 55 D HA -0.108 4.532 4.640 0.000 0.000 0.197 55 D C 0.262 176.218 176.300 -0.573 0.000 0.984 55 D CA 1.837 55.570 54.000 -0.446 0.000 0.826 55 D CB -0.037 40.389 40.800 -0.623 0.000 0.973 55 D HN 0.472 nan 8.370 nan 0.000 0.460 56 Y N -0.260 119.961 120.300 -0.132 0.000 2.528 56 Y HA 0.451 5.001 4.550 0.000 0.000 0.335 56 Y C 0.015 175.844 175.900 -0.118 0.000 1.093 56 Y CA -1.029 57.004 58.100 -0.111 0.000 1.134 56 Y CB 1.611 40.010 38.460 -0.102 0.000 1.253 56 Y HN -0.308 nan 8.280 nan 0.000 0.478 57 D N 1.951 122.389 120.400 0.063 0.000 2.763 57 D HA 0.295 4.935 4.640 0.000 0.000 0.235 57 D C -1.639 174.659 176.300 -0.004 0.000 1.334 57 D CA -0.290 53.704 54.000 -0.010 0.000 0.950 57 D CB 1.378 42.159 40.800 -0.032 0.000 1.433 57 D HN 0.583 nan 8.370 nan 0.000 0.580 58 L N 3.885 125.093 121.223 -0.025 0.000 2.417 58 L HA 0.336 4.676 4.340 0.000 0.000 0.258 58 L C 0.639 177.493 176.870 -0.027 0.000 1.088 58 L CA -0.639 54.189 54.840 -0.021 0.000 0.975 58 L CB 0.172 42.213 42.059 -0.029 0.000 1.341 58 L HN 0.218 nan 8.230 nan 0.000 0.431 59 N N 2.803 121.489 118.700 -0.023 0.000 2.416 59 N HA 0.169 4.909 4.740 0.000 0.000 0.291 59 N C -0.257 175.242 175.510 -0.018 0.000 1.257 59 N CA 0.122 53.158 53.050 -0.024 0.000 1.043 59 N CB 0.196 38.669 38.487 -0.024 0.000 1.441 59 N HN 0.437 nan 8.380 nan 0.000 0.490 65 Q N -0.121 119.693 119.800 0.023 0.000 2.375 65 Q HA 0.654 4.994 4.340 0.000 0.000 0.271 65 Q C 0.175 176.189 176.000 0.024 0.000 1.074 65 Q CA -0.627 55.189 55.803 0.022 0.000 0.808 65 Q CB 2.714 31.461 28.738 0.015 0.000 1.327 65 Q HN 0.288 nan 8.270 nan 0.000 0.441 66 G N 0.637 109.453 108.800 0.028 0.000 2.971 66 G HA2 0.357 4.317 3.960 0.000 0.000 0.235 66 G HA3 0.357 4.317 3.960 0.000 0.000 0.235 66 G C 0.623 175.530 174.900 0.012 0.000 1.351 66 G CA -0.605 44.513 45.100 0.031 0.000 1.039 66 G HN 0.606 nan 8.290 nan 0.000 0.563 67 L N -0.311 120.914 121.223 0.004 0.000 2.043 67 L HA -0.150 4.190 4.340 0.000 0.000 0.212 67 L C 3.200 180.064 176.870 -0.009 0.000 1.075 67 L CA 1.823 56.644 54.840 -0.031 0.000 0.752 67 L CB -0.666 41.352 42.059 -0.068 0.000 0.891 67 L HN 0.527 nan 8.230 nan 0.000 0.432 68 T N -0.870 113.696 114.554 0.019 0.000 2.674 68 T HA -0.194 4.156 4.350 0.000 0.000 0.265 68 T C 1.747 176.457 174.700 0.017 0.000 1.039 68 T CA 1.548 63.662 62.100 0.025 0.000 1.150 68 T CB -0.178 68.713 68.868 0.039 0.000 0.864 68 T HN 0.280 nan 8.240 nan 0.000 0.427 69 E N 0.796 121.005 120.200 0.016 0.000 2.077 69 E HA -0.007 4.343 4.350 0.000 0.000 0.193 69 E C 2.112 178.715 176.600 0.005 0.000 0.989 69 E CA 0.723 57.130 56.400 0.013 0.000 0.800 69 E CB -0.434 29.274 29.700 0.014 0.000 0.746 69 E HN 0.495 nan 8.360 nan 0.000 0.452 70 I N 0.487 121.055 120.570 -0.003 0.000 2.202 70 I HA -0.275 3.896 4.170 0.000 0.000 0.242 70 I C 2.057 178.165 176.117 -0.014 0.000 1.091 70 I CA 1.393 62.685 61.300 -0.012 0.000 1.368 70 I CB -0.539 37.447 38.000 -0.024 0.000 1.058 70 I HN 0.135 nan 8.210 nan 0.000 0.410 71 T N 0.276 114.821 114.554 -0.015 0.000 2.684 71 T HA -0.222 4.128 4.350 0.000 0.000 0.267 71 T C 2.021 176.723 174.700 0.003 0.000 1.036 71 T CA 1.738 63.831 62.100 -0.013 0.000 1.148 71 T CB -0.551 68.311 68.868 -0.011 0.000 0.863 71 T HN 0.414 nan 8.240 nan 0.000 0.436 72 C N 1.161 120.469 119.300 0.013 0.000 2.440 72 C HA 0.025 4.485 4.460 0.000 0.000 0.278 72 C C 2.886 177.886 174.990 0.016 0.000 1.295 72 C CA 0.287 59.319 59.018 0.023 0.000 1.738 72 C CB -1.032 26.723 27.740 0.025 0.000 1.987 72 C HN 0.520 nan 8.230 nan 0.000 0.492 73 R N 0.489 120.994 120.500 0.007 0.000 2.115 73 R HA 0.007 4.347 4.340 0.000 0.000 0.230 73 R C 1.952 178.250 176.300 -0.003 0.000 1.111 73 R CA 1.154 57.255 56.100 0.003 0.000 0.976 73 R CB -0.238 30.061 30.300 -0.001 0.000 0.870 73 R HN 0.571 nan 8.270 nan 0.000 0.445 74 I N 0.485 121.051 120.570 -0.008 0.000 2.333 74 I HA -0.224 3.946 4.170 0.000 0.000 0.246 74 I C 2.100 178.211 176.117 -0.009 0.000 1.106 74 I CA 0.988 62.278 61.300 -0.016 0.000 1.411 74 I CB -0.170 37.815 38.000 -0.026 0.000 1.082 74 I HN 0.129 nan 8.210 nan 0.000 0.420 75 L N 0.533 121.760 121.223 0.007 0.000 2.046 75 L HA -0.215 4.125 4.340 0.000 0.000 0.208 75 L C 2.420 179.312 176.870 0.037 0.000 1.077 75 L CA 1.630 56.489 54.840 0.032 0.000 0.747 75 L CB -0.454 41.647 42.059 0.069 0.000 0.896 75 L HN 0.224 nan 8.230 nan 0.000 0.432 76 E N -0.503 119.713 120.200 0.027 0.000 2.152 76 E HA -0.112 4.238 4.350 0.000 0.000 0.192 76 E C 2.162 178.767 176.600 0.007 0.000 0.983 76 E CA 0.806 57.219 56.400 0.021 0.000 0.818 76 E CB -0.146 29.566 29.700 0.019 0.000 0.758 76 E HN 0.517 nan 8.360 nan 0.000 0.467 77 G N 0.481 109.280 108.800 -0.002 0.000 2.464 77 G HA2 -0.140 3.820 3.960 0.000 0.000 0.217 77 G HA3 -0.140 3.820 3.960 0.000 0.000 0.217 77 G C 1.454 176.334 174.900 -0.032 0.000 1.138 77 G CA 0.104 45.196 45.100 -0.014 0.000 0.793 77 G HN 0.092 nan 8.290 nan 0.000 0.539 78 L N -0.254 120.950 121.223 -0.033 0.000 2.341 78 L HA 0.137 4.477 4.340 0.000 0.000 0.214 78 L C 2.667 179.511 176.870 -0.044 0.000 1.115 78 L CA 0.395 55.202 54.840 -0.055 0.000 0.820 78 L CB -0.182 41.850 42.059 -0.045 0.000 0.944 78 L HN 0.178 nan 8.230 nan 0.000 0.452 79 K N 0.901 121.295 120.400 -0.011 0.000 2.001 79 K HA -0.190 4.130 4.320 0.000 0.000 0.214 79 K C -0.481 176.111 176.600 -0.014 0.000 1.050 79 K CA 1.932 58.221 56.287 0.003 0.000 0.934 79 K CB -0.769 31.744 32.500 0.021 0.000 0.718 79 K HN 0.187 nan 8.250 nan 0.000 0.443 80 P HA -0.133 nan 4.420 nan 0.000 0.217 80 P C 1.452 178.727 177.300 -0.042 0.000 1.151 80 P CA 1.362 64.453 63.100 -0.015 0.000 0.828 80 P CB -0.096 31.602 31.700 -0.002 0.000 0.788 81 I N -0.814 119.685 120.570 -0.118 0.000 2.226 81 I HA -0.217 3.953 4.170 0.000 0.000 0.245 81 I C 2.475 178.494 176.117 -0.164 0.000 1.100 81 I CA 1.325 62.449 61.300 -0.293 0.000 1.374 81 I CB -0.587 37.082 38.000 -0.552 0.000 1.057 81 I HN -0.146 nan 8.210 nan 0.000 0.413 82 L N 0.184 121.358 121.223 -0.082 0.000 2.179 82 L HA -0.074 4.266 4.340 0.000 0.000 0.208 82 L C 2.771 179.641 176.870 0.000 0.000 1.096 82 L CA 0.954 55.783 54.840 -0.017 0.000 0.779 82 L CB -0.631 41.417 42.059 -0.017 0.000 0.922 82 L HN 0.184 nan 8.230 nan 0.000 0.443 83 A N -0.029 122.790 122.820 -0.001 0.000 1.898 83 A HA -0.226 4.095 4.320 0.000 0.000 0.216 83 A C 2.327 179.929 177.584 0.030 0.000 1.181 83 A CA 1.761 53.802 52.037 0.007 0.000 0.620 83 A CB -0.434 18.570 19.000 0.006 0.000 0.819 83 A HN 0.477 nan 8.150 nan 0.000 0.442 84 E N -1.360 118.873 120.200 0.056 0.000 2.028 84 E HA -0.184 4.166 4.350 0.000 0.000 0.190 84 E C 1.888 178.597 176.600 0.181 0.000 0.984 84 E CA 1.382 57.845 56.400 0.105 0.000 0.800 84 E CB -0.371 29.404 29.700 0.124 0.000 0.758 84 E HN 0.469 nan 8.360 nan 0.000 0.448 85 F N 1.601 121.564 119.950 0.020 0.000 2.206 85 F HA 0.055 4.582 4.527 0.000 0.000 0.298 85 F C 0.582 176.401 175.800 0.032 0.000 1.090 85 F CA 1.074 59.105 58.000 0.053 0.000 1.323 85 F CB 0.106 39.145 39.000 0.065 0.000 1.028 85 F HN -0.079 nan 8.300 nan 0.000 0.492 86 K N 0.846 121.179 120.400 -0.113 0.000 3.257 86 K HA -0.157 4.164 4.320 0.000 0.000 0.270 86 K C -2.449 173.890 176.600 -0.435 0.000 0.984 86 K CA 0.579 56.739 56.287 -0.212 0.000 0.739 86 K CB -2.224 30.199 32.500 -0.129 0.000 1.351 86 K HN 0.288 nan 8.250 nan 0.000 0.463 87 P HA 0.045 nan 4.420 nan 0.000 0.269 87 P C 0.455 177.631 177.300 -0.207 0.000 1.215 87 P CA 0.005 62.790 63.100 -0.525 0.000 0.780 87 P CB 0.590 32.137 31.700 -0.255 0.000 0.898 88 D N -0.258 120.068 120.400 -0.124 0.000 2.333 88 D HA 0.056 4.696 4.640 0.000 0.000 0.208 88 D C 0.234 176.569 176.300 0.058 0.000 0.984 88 D CA 0.924 54.914 54.000 -0.017 0.000 0.873 88 D CB 0.647 41.457 40.800 0.018 0.000 0.935 88 D HN 0.091 nan 8.370 nan 0.000 0.521 89 V N 0.814 120.762 119.914 0.057 0.000 2.852 89 V HA 0.240 4.360 4.120 0.000 0.000 0.300 89 V C -1.423 174.719 176.094 0.080 0.000 1.205 89 V CA -0.681 61.679 62.300 0.100 0.000 0.940 89 V CB 2.337 34.218 31.823 0.097 0.000 1.047 89 V HN -0.275 nan 8.190 nan 0.000 0.429 90 V N 7.374 127.341 119.914 0.089 0.000 2.472 90 V HA 0.565 4.685 4.120 0.000 0.000 0.290 90 V C -0.187 175.961 176.094 0.090 0.000 1.037 90 V CA -0.553 61.798 62.300 0.084 0.000 0.908 90 V CB 1.669 33.531 31.823 0.065 0.000 0.985 90 V HN 0.730 nan 8.190 nan 0.000 0.454 91 L N 5.754 127.032 121.223 0.092 0.000 2.305 91 L HA 0.703 5.043 4.340 0.000 0.000 0.284 91 L C -0.320 176.625 176.870 0.126 0.000 1.013 91 L CA -0.690 54.215 54.840 0.109 0.000 0.819 91 L CB 1.775 43.878 42.059 0.073 0.000 1.227 91 L HN 0.601 nan 8.230 nan 0.000 0.417 92 V N -0.933 119.060 119.914 0.132 0.000 2.919 92 V HA 0.578 4.698 4.120 0.000 0.000 0.316 92 V C -0.753 175.470 176.094 0.215 0.000 1.077 92 V CA -0.666 61.715 62.300 0.135 0.000 0.977 92 V CB 1.994 33.837 31.823 0.034 0.000 1.039 92 V HN 0.747 nan 8.190 nan 0.000 0.441 93 H N 0.898 120.044 119.070 0.127 0.000 2.495 93 H HA 0.560 5.116 4.556 0.000 0.000 0.348 93 H C 0.753 176.165 175.328 0.139 0.000 1.113 93 H CA 0.623 56.744 56.048 0.122 0.000 1.195 93 H CB 1.612 31.380 29.762 0.010 0.000 1.521 93 H HN 1.357 nan 8.280 nan 0.000 0.509 94 G N 4.742 113.268 108.800 -0.456 0.000 2.690 94 G HA2 -0.400 3.560 3.960 0.000 0.000 0.334 94 G HA3 -0.400 3.560 3.960 0.000 0.000 0.334 94 G C 0.166 175.134 174.900 0.113 0.000 1.250 94 G CA 1.241 46.239 45.100 -0.169 0.000 0.994 94 G HN 0.797 nan 8.290 nan 0.000 0.549 95 D N -0.112 120.319 120.400 0.052 0.000 2.740 95 D HA 0.417 5.057 4.640 0.000 0.000 0.301 95 D C 0.859 177.150 176.300 -0.015 0.000 1.408 95 D CA 0.768 54.779 54.000 0.017 0.000 0.808 95 D CB -0.186 40.615 40.800 0.003 0.000 1.128 95 D HN 0.811 nan 8.370 nan 0.000 0.465 96 T N -4.298 110.255 114.554 -0.001 0.000 2.862 96 T HA 0.299 4.649 4.350 0.000 0.000 0.276 96 T C 1.346 176.010 174.700 -0.060 0.000 0.974 96 T CA -0.415 61.665 62.100 -0.033 0.000 0.966 96 T CB 1.284 70.150 68.868 -0.003 0.000 1.072 96 T HN -0.112 nan 8.240 nan 0.000 0.538 97 T N 0.755 115.261 114.554 -0.079 0.000 2.867 97 T HA -0.070 4.280 4.350 0.000 0.000 0.268 97 T C 2.129 176.792 174.700 -0.062 0.000 1.057 97 T CA 1.720 63.767 62.100 -0.088 0.000 1.136 97 T CB -0.768 68.042 68.868 -0.096 0.000 0.874 97 T HN 0.759 nan 8.240 nan 0.000 0.466 98 T N 1.986 116.516 114.554 -0.040 0.000 2.746 98 T HA -0.123 4.227 4.350 0.000 0.000 0.267 98 T C 2.266 176.951 174.700 -0.025 0.000 1.039 98 T CA 1.702 63.787 62.100 -0.026 0.000 1.142 98 T CB -0.646 68.221 68.868 -0.003 0.000 0.866 98 T HN 0.463 nan 8.240 nan 0.000 0.444 99 T N 2.428 116.971 114.554 -0.019 0.000 2.684 99 T HA -0.098 4.252 4.350 0.000 0.000 0.267 99 T C 1.863 176.507 174.700 -0.093 0.000 1.036 99 T CA 1.110 63.187 62.100 -0.037 0.000 1.148 99 T CB -0.513 68.335 68.868 -0.033 0.000 0.863 99 T HN 0.148 nan 8.240 nan 0.000 0.436 100 L N 1.295 122.459 121.223 -0.098 0.000 2.072 100 L HA 0.225 4.565 4.340 0.000 0.000 0.205 100 L C 2.624 179.429 176.870 -0.109 0.000 1.079 100 L CA 1.768 56.538 54.840 -0.116 0.000 0.752 100 L CB -1.091 40.904 42.059 -0.108 0.000 0.906 100 L HN 0.226 nan 8.230 nan 0.000 0.436 101 A N -1.578 121.192 122.820 -0.085 0.000 1.930 101 A HA -0.165 4.155 4.320 0.000 0.000 0.217 101 A C 2.235 179.771 177.584 -0.080 0.000 1.175 101 A CA 2.152 54.144 52.037 -0.076 0.000 0.627 101 A CB -1.131 17.839 19.000 -0.050 0.000 0.815 101 A HN 0.505 nan 8.150 nan 0.000 0.443 102 T N 0.021 114.536 114.554 -0.066 0.000 2.821 102 T HA -0.080 4.270 4.350 0.000 0.000 0.267 102 T C 2.234 176.896 174.700 -0.063 0.000 1.046 102 T CA 1.592 63.660 62.100 -0.053 0.000 1.139 102 T CB -0.254 68.596 68.868 -0.029 0.000 0.871 102 T HN 0.487 nan 8.240 nan 0.000 0.454 103 S N 1.373 117.020 115.700 -0.089 0.000 2.368 103 S HA -0.011 4.459 4.470 0.000 0.000 0.225 103 S C 1.904 176.441 174.600 -0.105 0.000 1.030 103 S CA 0.561 58.704 58.200 -0.096 0.000 0.999 103 S CB -0.436 62.675 63.200 -0.148 0.000 0.844 103 S HN 0.176 nan 8.310 nan 0.000 0.459 104 L N 1.992 123.109 121.223 -0.177 0.000 2.017 104 L HA 0.009 4.349 4.340 0.000 0.000 0.208 104 L C 2.495 179.132 176.870 -0.388 0.000 1.073 104 L CA 1.801 56.441 54.840 -0.333 0.000 0.745 104 L CB -1.271 40.576 42.059 -0.354 0.000 0.894 104 L HN 0.262 nan 8.230 nan 0.000 0.432 105 A N -0.578 122.122 122.820 -0.199 0.000 1.873 105 A HA -0.256 4.064 4.320 0.000 0.000 0.218 105 A C 2.447 180.023 177.584 -0.014 0.000 1.193 105 A CA 2.370 54.365 52.037 -0.071 0.000 0.629 105 A CB -1.291 17.693 19.000 -0.027 0.000 0.826 105 A HN 0.543 nan 8.150 nan 0.000 0.447 106 A N -1.612 121.201 122.820 -0.010 0.000 1.933 106 A HA -0.059 4.261 4.320 0.000 0.000 0.218 106 A C 2.050 179.668 177.584 0.056 0.000 1.175 106 A CA 1.696 53.748 52.037 0.025 0.000 0.628 106 A CB -0.686 18.333 19.000 0.032 0.000 0.814 106 A HN 0.751 nan 8.150 nan 0.000 0.444 107 F N -0.698 119.198 119.950 -0.091 0.000 2.186 107 F HA -0.125 4.402 4.527 0.000 0.000 0.299 107 F C 1.851 177.707 175.800 0.093 0.000 1.090 107 F CA 1.192 59.161 58.000 -0.051 0.000 1.307 107 F CB -0.280 38.636 39.000 -0.139 0.000 1.019 107 F HN 0.306 nan 8.300 nan 0.000 0.489 108 Y N 0.436 120.690 120.300 -0.075 0.000 2.574 108 Y HA -0.026 4.524 4.550 0.000 0.000 0.294 108 Y C 1.767 177.574 175.900 -0.154 0.000 1.142 108 Y CA 0.670 58.684 58.100 -0.142 0.000 1.314 108 Y CB -1.016 37.439 38.460 -0.009 0.000 0.991 108 Y HN 0.340 nan 8.280 nan 0.000 0.555 109 Q N -0.606 119.202 119.800 0.014 0.000 2.159 109 Q HA 0.196 4.536 4.340 0.000 0.000 0.217 109 Q C -0.079 175.885 176.000 -0.059 0.000 0.818 109 Q CA -0.218 55.572 55.803 -0.021 0.000 1.008 109 Q CB 0.588 29.327 28.738 0.001 0.000 1.148 109 Q HN 0.241 nan 8.270 nan 0.000 0.491 110 R N 0.750 121.179 120.500 -0.118 0.000 3.333 110 R HA -0.173 4.167 4.340 0.000 0.000 0.256 110 R C -0.795 175.488 176.300 -0.029 0.000 1.010 110 R CA 0.529 56.564 56.100 -0.109 0.000 0.680 110 R CB -2.026 28.208 30.300 -0.111 0.000 1.102 110 R HN 0.277 nan 8.270 nan 0.000 0.440 111 I N 1.145 121.716 120.570 0.002 0.000 2.339 111 I HA 0.294 4.464 4.170 0.000 0.000 0.290 111 I C -1.802 174.357 176.117 0.069 0.000 0.994 111 I CA -2.603 58.713 61.300 0.027 0.000 1.191 111 I CB 1.465 39.474 38.000 0.015 0.000 1.343 111 I HN -0.187 nan 8.210 nan 0.000 0.458 112 P HA 0.038 nan 4.420 nan 0.000 0.266 112 P C -0.718 176.676 177.300 0.157 0.000 1.193 112 P CA -0.021 63.159 63.100 0.134 0.000 0.770 112 P CB 0.611 32.426 31.700 0.192 0.000 0.836 113 V N 2.177 122.177 119.914 0.144 0.000 2.680 113 V HA 0.695 4.815 4.120 0.000 0.000 0.309 113 V C 0.604 176.808 176.094 0.183 0.000 1.052 113 V CA -0.426 61.945 62.300 0.118 0.000 0.908 113 V CB 2.092 33.928 31.823 0.022 0.000 1.001 113 V HN 0.732 nan 8.190 nan 0.000 0.431 114 G N 1.075 109.989 108.800 0.190 0.000 2.478 114 G HA2 0.489 4.449 3.960 0.000 0.000 0.317 114 G HA3 0.489 4.449 3.960 0.000 0.000 0.317 114 G C -0.993 174.019 174.900 0.187 0.000 1.259 114 G CA -0.367 44.859 45.100 0.211 0.000 0.933 114 G HN 0.837 nan 8.290 nan 0.000 0.478 115 H N 2.726 121.732 119.070 -0.107 0.000 2.640 115 H HA 0.371 4.927 4.556 0.000 0.000 0.297 115 H C -0.377 175.028 175.328 0.129 0.000 1.073 115 H CA -0.695 55.322 56.048 -0.053 0.000 1.305 115 H CB 1.103 30.750 29.762 -0.193 0.000 1.404 115 H HN 0.220 nan 8.280 nan 0.000 0.459 116 V N 5.710 125.789 119.914 0.275 0.000 2.455 116 V HA 0.009 4.129 4.120 0.000 0.000 0.273 116 V C 0.562 176.509 176.094 -0.244 0.000 1.045 116 V CA -0.146 62.249 62.300 0.159 0.000 0.976 116 V CB 0.712 32.630 31.823 0.158 0.000 0.993 116 V HN 1.037 nan 8.190 nan 0.000 0.475 117 E N 2.687 122.764 120.200 -0.206 0.000 2.379 117 E HA -0.135 4.215 4.350 0.000 0.000 0.206 117 E C -0.250 176.013 176.600 -0.561 0.000 1.297 117 E CA 0.390 56.598 56.400 -0.319 0.000 0.676 117 E CB -0.821 28.638 29.700 -0.402 0.000 1.164 117 E HN 1.075 nan 8.360 nan 0.000 0.402 118 A N 0.956 123.502 122.820 -0.456 0.000 2.312 118 A HA 0.757 5.077 4.320 0.000 0.000 0.326 118 A C 1.370 178.860 177.584 -0.157 0.000 1.172 118 A CA 0.544 52.300 52.037 -0.468 0.000 0.821 118 A CB 1.360 20.239 19.000 -0.200 0.000 1.166 118 A HN 1.355 nan 8.150 nan 0.000 0.493 119 G N 0.449 109.200 108.800 -0.080 0.000 2.176 119 G HA2 -0.154 3.806 3.960 0.000 0.000 0.232 119 G HA3 -0.154 3.806 3.960 0.000 0.000 0.232 119 G C 0.092 174.980 174.900 -0.020 0.000 0.986 119 G CA 0.038 45.117 45.100 -0.035 0.000 0.643 119 G HN 0.763 nan 8.290 nan 0.000 0.522 120 L N 1.022 122.228 121.223 -0.028 0.000 2.455 120 L HA 0.538 4.878 4.340 0.000 0.000 0.272 120 L C 0.656 177.531 176.870 0.008 0.000 1.174 120 L CA 0.036 54.872 54.840 -0.008 0.000 0.869 120 L CB 0.456 42.502 42.059 -0.022 0.000 1.130 120 L HN 0.109 nan 8.230 nan 0.000 0.474 121 R N 1.175 121.683 120.500 0.015 0.000 2.740 121 R HA 0.399 4.739 4.340 0.000 0.000 0.273 121 R C 0.449 176.763 176.300 0.022 0.000 0.998 121 R CA -0.388 55.723 56.100 0.018 0.000 0.900 121 R CB 1.948 32.258 30.300 0.016 0.000 1.223 121 R HN 0.717 nan 8.270 nan 0.000 0.466 122 T N -3.731 110.838 114.554 0.024 0.000 2.954 122 T HA 0.204 4.554 4.350 0.000 0.000 0.252 122 T C 1.131 175.846 174.700 0.025 0.000 0.983 122 T CA 0.610 62.727 62.100 0.029 0.000 0.941 122 T CB 0.617 69.508 68.868 0.038 0.000 1.141 122 T HN 0.797 nan 8.240 nan 0.000 0.500 123 G N 1.465 110.277 108.800 0.020 0.000 2.176 123 G HA2 -0.200 3.760 3.960 0.000 0.000 0.253 123 G HA3 -0.200 3.760 3.960 0.000 0.000 0.253 123 G C -0.266 174.643 174.900 0.016 0.000 0.979 123 G CA 0.164 45.273 45.100 0.015 0.000 0.641 123 G HN 0.687 nan 8.290 nan 0.000 0.530 124 D N 0.351 120.766 120.400 0.024 0.000 2.392 124 D HA 0.460 5.100 4.640 0.000 0.000 0.228 124 D C 1.516 177.814 176.300 -0.004 0.000 1.074 124 D CA -0.702 53.318 54.000 0.033 0.000 0.838 124 D CB 1.161 42.001 40.800 0.067 0.000 1.067 124 D HN 0.030 nan 8.370 nan 0.000 0.511 125 L N 4.972 126.139 121.223 -0.093 0.000 2.089 125 L HA -0.192 4.148 4.340 0.000 0.000 0.213 125 L C 0.674 177.327 176.870 -0.362 0.000 1.079 125 L CA 1.894 56.557 54.840 -0.295 0.000 0.758 125 L CB -0.502 41.251 42.059 -0.510 0.000 0.891 125 L HN 0.471 nan 8.230 nan 0.000 0.433 126 Y N -1.436 118.941 120.300 0.128 0.000 2.683 126 Y HA 0.486 5.036 4.550 0.000 0.000 0.297 126 Y C 0.538 176.534 175.900 0.161 0.000 1.147 126 Y CA 0.032 58.224 58.100 0.154 0.000 1.274 126 Y CB 0.113 38.574 38.460 0.001 0.000 1.143 126 Y HN 0.136 nan 8.280 nan 0.000 0.527 127 S N 1.668 117.502 115.700 0.222 0.000 2.428 127 S HA 0.256 4.726 4.470 0.000 0.000 0.269 127 S C -3.207 171.467 174.600 0.123 0.000 1.026 127 S CA -1.050 57.260 58.200 0.183 0.000 1.019 127 S CB 0.902 64.191 63.200 0.148 0.000 1.191 127 S HN -0.062 nan 8.310 nan 0.000 0.429 128 P HA 0.321 nan 4.420 nan 0.000 0.275 128 P C -1.170 176.254 177.300 0.207 0.000 1.228 128 P CA -0.211 62.983 63.100 0.156 0.000 0.786 128 P CB 0.406 32.172 31.700 0.110 0.000 0.927 129 W N 5.707 127.042 121.300 0.059 0.000 2.532 129 W HA 0.451 5.111 4.660 0.000 0.000 0.321 129 W C -1.928 174.619 176.519 0.046 0.000 1.037 129 W CA -2.010 55.371 57.345 0.061 0.000 1.220 129 W CB 1.847 31.379 29.460 0.120 0.000 1.361 129 W HN 0.295 nan 8.180 nan 0.000 0.468 130 P HA 0.156 nan 4.420 nan 0.000 0.266 130 P C 0.247 177.380 177.300 -0.279 0.000 1.561 130 P CA 0.195 62.878 63.100 -0.696 0.000 1.089 130 P CB 0.871 31.963 31.700 -1.013 0.000 1.534 131 E N 1.056 121.163 120.200 -0.154 0.000 2.058 131 E HA -0.227 4.123 4.350 0.000 0.000 0.194 131 E C 1.927 178.500 176.600 -0.044 0.000 0.997 131 E CA 1.502 57.854 56.400 -0.081 0.000 0.801 131 E CB -0.424 29.254 29.700 -0.036 0.000 0.746 131 E HN 0.273 nan 8.360 nan 0.000 0.450 132 E N 0.514 120.705 120.200 -0.015 0.000 2.070 132 E HA -0.231 4.119 4.350 0.000 0.000 0.197 132 E C 1.864 178.449 176.600 -0.024 0.000 1.004 132 E CA 1.735 58.133 56.400 -0.005 0.000 0.805 132 E CB -0.435 29.271 29.700 0.010 0.000 0.744 132 E HN 0.244 nan 8.360 nan 0.000 0.451 133 A N 0.488 123.277 122.820 -0.051 0.000 1.930 133 A HA -0.203 4.117 4.320 0.000 0.000 0.217 133 A C 2.015 179.564 177.584 -0.060 0.000 1.175 133 A CA 1.616 53.618 52.037 -0.059 0.000 0.627 133 A CB -0.729 18.227 19.000 -0.074 0.000 0.815 133 A HN 0.290 nan 8.150 nan 0.000 0.443 134 N N 0.413 119.065 118.700 -0.080 0.000 2.018 134 N HA -0.223 4.517 4.740 0.000 0.000 0.196 134 N C 1.935 177.408 175.510 -0.061 0.000 1.043 134 N CA 2.032 55.032 53.050 -0.083 0.000 0.856 134 N CB -0.605 37.826 38.487 -0.093 0.000 1.042 134 N HN 0.772 nan 8.380 nan 0.000 0.423 135 R N 0.198 120.690 120.500 -0.014 0.000 2.115 135 R HA 0.014 4.355 4.340 0.000 0.000 0.230 135 R C 1.679 178.015 176.300 0.060 0.000 1.111 135 R CA 1.527 57.662 56.100 0.059 0.000 0.976 135 R CB -0.993 29.365 30.300 0.098 0.000 0.870 135 R HN 0.068 nan 8.270 nan 0.000 0.445 136 T N 2.289 116.864 114.554 0.036 0.000 2.701 136 T HA 0.012 4.362 4.350 0.000 0.000 0.263 136 T C 2.010 176.778 174.700 0.113 0.000 1.040 136 T CA 1.236 63.380 62.100 0.075 0.000 1.147 136 T CB -0.142 68.761 68.868 0.058 0.000 0.865 136 T HN 0.103 nan 8.240 nan 0.000 0.426 137 L N 0.804 122.047 121.223 0.034 0.000 2.046 137 L HA -0.125 4.215 4.340 0.000 0.000 0.208 137 L C 2.907 179.751 176.870 -0.044 0.000 1.077 137 L CA 1.398 56.243 54.840 0.008 0.000 0.747 137 L CB -1.315 40.710 42.059 -0.056 0.000 0.896 137 L HN 0.326 nan 8.230 nan 0.000 0.432 138 T N -0.138 114.340 114.554 -0.126 0.000 2.759 138 T HA -0.146 4.204 4.350 0.000 0.000 0.269 138 T C 1.681 176.237 174.700 -0.240 0.000 1.042 138 T CA 1.399 63.341 62.100 -0.263 0.000 1.140 138 T CB -0.421 68.155 68.868 -0.487 0.000 0.864 138 T HN 0.573 nan 8.240 nan 0.000 0.455 139 G N -0.480 108.251 108.800 -0.116 0.000 2.559 139 G HA2 -0.137 3.823 3.960 0.000 0.000 0.216 139 G HA3 -0.137 3.823 3.960 0.000 0.000 0.216 139 G C 0.923 175.694 174.900 -0.216 0.000 1.126 139 G CA 0.375 45.454 45.100 -0.035 0.000 0.778 139 G HN 0.575 nan 8.290 nan 0.000 0.543 140 H N -1.170 117.894 119.070 -0.011 0.000 2.594 140 H HA 0.414 4.970 4.556 0.000 0.000 0.279 140 H C 1.592 176.851 175.328 -0.115 0.000 1.042 140 H CA -0.086 55.933 56.048 -0.047 0.000 1.177 140 H CB 0.596 30.312 29.762 -0.077 0.000 1.524 140 H HN 0.229 nan 8.280 nan 0.000 0.537 141 L N -0.549 120.624 121.223 -0.083 0.000 2.966 141 L HA 0.468 4.808 4.340 0.000 0.000 0.262 141 L C 0.704 177.518 176.870 -0.093 0.000 1.165 141 L CA -0.208 54.546 54.840 -0.143 0.000 0.978 141 L CB 0.619 42.555 42.059 -0.205 0.000 1.337 141 L HN 0.152 nan 8.230 nan 0.000 0.563 145 H N 2.939 121.824 119.070 -0.308 0.000 2.762 145 H HA 0.511 5.067 4.556 0.000 0.000 0.310 145 H C -1.464 173.690 175.328 -0.291 0.000 1.004 145 H CA -0.861 55.009 56.048 -0.296 0.000 1.267 145 H CB 0.569 30.218 29.762 -0.187 0.000 1.437 145 H HN 0.389 nan 8.280 nan 0.000 0.498 146 F N 1.730 121.783 119.950 0.170 0.000 2.359 146 F HA 0.293 4.820 4.527 0.000 0.000 0.355 146 F C 0.407 176.224 175.800 0.029 0.000 1.132 146 F CA -0.595 57.480 58.000 0.125 0.000 1.246 146 F CB 0.208 39.239 39.000 0.052 0.000 1.569 146 F HN 0.324 nan 8.300 nan 0.000 0.561 147 S N 3.733 119.535 115.700 0.170 0.000 2.580 147 S HA 0.177 4.647 4.470 0.000 0.000 0.274 147 S C -1.534 173.130 174.600 0.108 0.000 1.329 147 S CA -0.899 57.351 58.200 0.082 0.000 1.036 147 S CB 1.216 64.444 63.200 0.047 0.000 0.919 147 S HN 0.260 nan 8.310 nan 0.000 0.515 148 P HA 0.048 nan 4.420 nan 0.000 0.221 148 P C 0.652 178.039 177.300 0.146 0.000 1.155 148 P CA 0.839 64.024 63.100 0.141 0.000 0.812 148 P CB 0.054 31.860 31.700 0.177 0.000 0.801 149 T N -4.846 109.774 114.554 0.109 0.000 2.696 149 T HA 0.385 4.735 4.350 0.000 0.000 0.291 149 T C 0.765 175.483 174.700 0.029 0.000 1.095 149 T CA -0.520 61.616 62.100 0.059 0.000 1.026 149 T CB 1.638 70.529 68.868 0.038 0.000 1.390 149 T HN -0.251 nan 8.240 nan 0.000 0.513 150 E N 0.414 120.616 120.200 0.004 0.000 2.152 150 E HA -0.000 4.350 4.350 0.000 0.000 0.192 150 E C 1.900 178.494 176.600 -0.011 0.000 0.983 150 E CA 2.008 58.403 56.400 -0.007 0.000 0.818 150 E CB -0.949 28.741 29.700 -0.016 0.000 0.758 150 E HN 0.699 nan 8.360 nan 0.000 0.467 151 T N -0.335 114.217 114.554 -0.004 0.000 2.708 151 T HA -0.118 4.232 4.350 0.000 0.000 0.266 151 T C 1.969 176.670 174.700 0.001 0.000 1.037 151 T CA 1.508 63.608 62.100 -0.000 0.000 1.146 151 T CB -0.409 68.467 68.868 0.013 0.000 0.865 151 T HN 0.123 nan 8.240 nan 0.000 0.435 152 S N 0.780 116.489 115.700 0.015 0.000 2.359 152 S HA -0.127 4.343 4.470 0.000 0.000 0.224 152 S C 2.080 176.663 174.600 -0.028 0.000 1.035 152 S CA 1.326 59.527 58.200 0.002 0.000 1.018 152 S CB -0.283 62.928 63.200 0.018 0.000 0.876 152 S HN 0.465 nan 8.310 nan 0.000 0.448 153 R N 1.134 121.616 120.500 -0.029 0.000 2.094 153 R HA -0.160 4.180 4.340 0.000 0.000 0.239 153 R C 2.308 178.564 176.300 -0.072 0.000 1.137 153 R CA 1.630 57.693 56.100 -0.062 0.000 0.943 153 R CB -0.308 29.961 30.300 -0.051 0.000 0.850 153 R HN 0.253 nan 8.270 nan 0.000 0.433 154 Q N 0.463 120.233 119.800 -0.049 0.000 2.096 154 Q HA -0.154 4.186 4.340 0.000 0.000 0.204 154 Q C 1.816 177.788 176.000 -0.047 0.000 0.982 154 Q CA 1.534 57.309 55.803 -0.046 0.000 0.850 154 Q CB -0.523 28.196 28.738 -0.032 0.000 0.901 154 Q HN 0.445 nan 8.270 nan 0.000 0.422 155 N N 0.366 119.043 118.700 -0.039 0.000 2.149 155 N HA -0.101 4.639 4.740 0.000 0.000 0.188 155 N C 1.886 177.364 175.510 -0.055 0.000 1.019 155 N CA 0.829 53.859 53.050 -0.033 0.000 0.857 155 N CB -0.254 38.222 38.487 -0.019 0.000 0.997 155 N HN 0.259 nan 8.380 nan 0.000 0.426 156 L N 0.098 121.264 121.223 -0.095 0.000 2.179 156 L HA 0.021 4.361 4.340 0.000 0.000 0.208 156 L C 2.037 178.817 176.870 -0.151 0.000 1.096 156 L CA 0.415 55.157 54.840 -0.163 0.000 0.779 156 L CB -0.286 41.611 42.059 -0.271 0.000 0.922 156 L HN 0.083 nan 8.230 nan 0.000 0.443 157 L N -0.448 120.702 121.223 -0.121 0.000 2.141 157 L HA -0.172 4.168 4.340 0.000 0.000 0.209 157 L C 2.678 179.510 176.870 -0.063 0.000 1.094 157 L CA 1.028 55.808 54.840 -0.099 0.000 0.763 157 L CB -0.399 41.609 42.059 -0.085 0.000 0.908 157 L HN 0.198 nan 8.230 nan 0.000 0.437 158 R N 0.277 120.749 120.500 -0.047 0.000 2.237 158 R HA -0.105 4.236 4.340 0.000 0.000 0.219 158 R C 1.386 177.681 176.300 -0.008 0.000 1.080 158 R CA 0.853 56.938 56.100 -0.025 0.000 0.995 158 R CB 0.154 30.443 30.300 -0.018 0.000 0.875 158 R HN 0.405 nan 8.270 nan 0.000 0.462 159 E N -0.646 119.554 120.200 0.001 0.000 2.476 159 E HA 0.043 4.393 4.350 0.000 0.000 0.196 159 E C -0.358 176.290 176.600 0.079 0.000 1.029 159 E CA -0.154 56.287 56.400 0.069 0.000 0.896 159 E CB 0.250 30.044 29.700 0.156 0.000 1.012 159 E HN 0.328 nan 8.360 nan 0.000 0.475 160 N N 0.333 119.034 118.700 0.002 0.000 2.869 160 N HA -0.143 4.597 4.740 0.000 0.000 0.249 160 N C -0.746 174.734 175.510 -0.050 0.000 1.104 160 N CA -0.269 52.771 53.050 -0.016 0.000 0.760 160 N CB -0.533 37.959 38.487 0.007 0.000 1.108 160 N HN -0.086 nan 8.380 nan 0.000 0.555 161 V N 1.514 121.354 119.914 -0.123 0.000 2.614 161 V HA 0.456 4.576 4.120 0.000 0.000 0.291 161 V C 1.165 177.141 176.094 -0.198 0.000 1.049 161 V CA 0.127 62.297 62.300 -0.217 0.000 1.038 161 V CB 1.305 32.860 31.823 -0.448 0.000 0.980 161 V HN 0.335 nan 8.190 nan 0.000 0.481 162 A N 3.041 125.762 122.820 -0.164 0.000 2.546 162 A HA 0.049 4.369 4.320 0.000 0.000 0.243 162 A C 1.355 178.825 177.584 -0.190 0.000 1.063 162 A CA 0.071 52.024 52.037 -0.141 0.000 0.757 162 A CB -0.119 18.817 19.000 -0.106 0.000 0.991 162 A HN 0.976 nan 8.150 nan 0.000 0.503 163 D N 2.073 122.377 120.400 -0.161 0.000 2.123 163 D HA -0.187 4.453 4.640 0.000 0.000 0.196 163 D C 2.206 178.366 176.300 -0.234 0.000 0.992 163 D CA 2.261 56.153 54.000 -0.180 0.000 0.833 163 D CB -0.074 40.652 40.800 -0.124 0.000 0.954 163 D HN 0.662 nan 8.370 nan 0.000 0.455 164 S N -0.879 114.710 115.700 -0.184 0.000 2.500 164 S HA -0.093 4.377 4.470 0.000 0.000 0.239 164 S C 1.584 176.009 174.600 -0.292 0.000 0.989 164 S CA 0.439 58.529 58.200 -0.184 0.000 0.951 164 S CB -0.123 63.029 63.200 -0.080 0.000 0.759 164 S HN 0.148 nan 8.310 nan 0.000 0.523 165 R N 0.283 120.585 120.500 -0.329 0.000 2.334 165 R HA 0.463 4.803 4.340 0.000 0.000 0.212 165 R C -0.045 175.943 176.300 -0.520 0.000 0.897 165 R CA -0.037 55.878 56.100 -0.309 0.000 1.056 165 R CB -0.261 29.978 30.300 -0.101 0.000 1.046 165 R HN 0.484 nan 8.270 nan 0.000 0.513 166 I N 1.477 121.653 120.570 -0.656 0.000 2.336 166 I HA 0.286 4.456 4.170 0.000 0.000 0.292 166 I C -0.726 174.958 176.117 -0.721 0.000 0.991 166 I CA -0.541 60.445 61.300 -0.522 0.000 1.227 166 I CB 0.779 38.586 38.000 -0.322 0.000 1.366 166 I HN -0.250 nan 8.210 nan 0.000 0.466 167 F N 6.314 126.297 119.950 0.054 0.000 2.507 167 F HA 0.493 5.020 4.527 0.000 0.000 0.328 167 F C 0.076 175.951 175.800 0.125 0.000 1.136 167 F CA -0.664 57.404 58.000 0.114 0.000 0.930 167 F CB 1.218 40.352 39.000 0.223 0.000 1.166 167 F HN 0.215 nan 8.300 nan 0.000 0.436 168 I N 3.158 123.864 120.570 0.226 0.000 2.294 168 I HA 0.104 4.274 4.170 0.000 0.000 0.295 168 I C 0.941 177.163 176.117 0.175 0.000 1.098 168 I CA 0.142 61.536 61.300 0.158 0.000 1.277 168 I CB 0.615 38.669 38.000 0.090 0.000 1.434 168 I HN 0.824 nan 8.210 nan 0.000 0.498 169 T N 1.176 115.841 114.554 0.185 0.000 3.001 169 T HA 0.436 4.786 4.350 0.000 0.000 0.251 169 T C 0.855 175.607 174.700 0.087 0.000 1.040 169 T CA 0.113 62.291 62.100 0.129 0.000 0.985 169 T CB 0.452 69.390 68.868 0.117 0.000 1.011 169 T HN 0.821 nan 8.240 nan 0.000 0.509 170 G N 1.597 110.460 108.800 0.104 0.000 2.746 170 G HA2 -0.126 3.835 3.960 0.000 0.000 0.685 170 G HA3 -0.126 3.835 3.960 0.000 0.000 0.685 170 G C -0.956 174.003 174.900 0.098 0.000 1.350 170 G CA -0.609 44.555 45.100 0.106 0.000 0.837 170 G HN 0.568 nan 8.290 nan 0.000 0.564 171 N N 0.099 118.868 118.700 0.115 0.000 2.472 171 N HA 0.329 5.069 4.740 0.000 0.000 0.277 171 N C 2.041 177.577 175.510 0.044 0.000 1.081 171 N CA 0.572 53.664 53.050 0.070 0.000 0.973 171 N CB 1.185 39.698 38.487 0.043 0.000 1.105 171 N HN 0.998 nan 8.380 nan 0.000 0.470 172 T N -0.092 114.471 114.554 0.016 0.000 2.929 172 T HA -0.122 4.228 4.350 0.000 0.000 0.271 172 T C 1.812 176.499 174.700 -0.022 0.000 1.085 172 T CA 0.799 62.884 62.100 -0.025 0.000 1.125 172 T CB -0.301 68.521 68.868 -0.077 0.000 0.874 172 T HN 0.254 nan 8.240 nan 0.000 0.494 173 V N 1.031 120.940 119.914 -0.008 0.000 2.568 173 V HA -0.053 4.067 4.120 0.000 0.000 0.253 173 V C 2.274 178.421 176.094 0.087 0.000 1.072 173 V CA 1.429 63.737 62.300 0.012 0.000 1.084 173 V CB -0.561 31.267 31.823 0.008 0.000 0.676 173 V HN 0.642 nan 8.190 nan 0.000 0.469 174 I N -0.214 120.409 120.570 0.087 0.000 2.617 174 I HA -0.104 4.066 4.170 0.000 0.000 0.256 174 I C 2.014 178.206 176.117 0.125 0.000 1.167 174 I CA 1.098 62.465 61.300 0.111 0.000 1.469 174 I CB -0.393 37.666 38.000 0.098 0.000 1.098 174 I HN 0.309 nan 8.210 nan 0.000 0.436 175 D N 1.639 122.100 120.400 0.101 0.000 2.097 175 D HA -0.155 4.486 4.640 0.000 0.000 0.195 175 D C 2.338 178.773 176.300 0.225 0.000 0.989 175 D CA 1.568 55.642 54.000 0.123 0.000 0.827 175 D CB -0.326 40.505 40.800 0.052 0.000 0.966 175 D HN 0.301 nan 8.370 nan 0.000 0.456 176 A N 0.643 123.582 122.820 0.198 0.000 1.865 176 A HA -0.173 4.147 4.320 0.000 0.000 0.217 176 A C 2.152 180.031 177.584 0.493 0.000 1.191 176 A CA 1.271 53.525 52.037 0.361 0.000 0.623 176 A CB -1.015 18.116 19.000 0.219 0.000 0.826 176 A HN 0.221 nan 8.150 nan 0.000 0.444 177 L N -0.167 121.268 121.223 0.354 0.000 2.013 177 L HA -0.147 4.193 4.340 0.000 0.000 0.212 177 L C 2.261 179.257 176.870 0.209 0.000 1.073 177 L CA 1.806 56.811 54.840 0.274 0.000 0.753 177 L CB -0.364 41.810 42.059 0.191 0.000 0.890 177 L HN 0.444 nan 8.230 nan 0.000 0.432 178 L N -2.562 118.779 121.223 0.197 0.000 2.478 178 L HA -0.157 4.183 4.340 0.000 0.000 0.223 178 L C 2.076 179.057 176.870 0.185 0.000 1.140 178 L CA 0.508 55.434 54.840 0.144 0.000 0.842 178 L CB -0.644 41.483 42.059 0.112 0.000 0.953 178 L HN 0.502 nan 8.230 nan 0.000 0.452 179 W N 0.255 121.627 121.300 0.121 0.000 2.494 179 W HA -0.047 4.613 4.660 0.000 0.000 0.286 179 W C 1.963 178.523 176.519 0.069 0.000 1.218 179 W CA 0.855 58.276 57.345 0.126 0.000 1.313 179 W CB 0.012 29.610 29.460 0.230 0.000 1.105 179 W HN -0.229 nan 8.180 nan 0.000 0.561 180 V N 1.597 121.628 119.914 0.197 0.000 2.232 180 V HA -0.233 3.887 4.120 0.000 0.000 0.239 180 V C 2.713 178.718 176.094 -0.147 0.000 1.040 180 V CA 2.037 64.305 62.300 -0.053 0.000 0.996 180 V CB -1.216 30.659 31.823 0.088 0.000 0.638 180 V HN 0.055 nan 8.190 nan 0.000 0.453 181 R N 0.665 121.134 120.500 -0.051 0.000 2.115 181 R HA -0.246 4.094 4.340 0.000 0.000 0.239 181 R C 1.933 178.187 176.300 -0.078 0.000 1.133 181 R CA 2.744 58.813 56.100 -0.052 0.000 0.935 181 R CB -1.064 29.220 30.300 -0.026 0.000 0.853 181 R HN 0.612 nan 8.270 nan 0.000 0.433 182 D N -0.603 119.753 120.400 -0.072 0.000 2.310 182 D HA -0.112 4.528 4.640 0.000 0.000 0.212 182 D C 1.691 177.908 176.300 -0.139 0.000 0.965 182 D CA 0.969 54.922 54.000 -0.078 0.000 0.879 182 D CB 0.147 40.925 40.800 -0.037 0.000 0.921 182 D HN 0.296 nan 8.370 nan 0.000 0.510 183 Q N -0.553 119.094 119.800 -0.255 0.000 2.435 183 Q HA 0.180 4.520 4.340 0.000 0.000 0.180 183 Q C 0.482 176.274 176.000 -0.348 0.000 0.699 183 Q CA 0.045 55.645 55.803 -0.337 0.000 0.805 183 Q CB 0.109 28.511 28.738 -0.560 0.000 1.157 183 Q HN -0.027 nan 8.270 nan 0.000 0.570 187 S N 1.839 117.514 115.700 -0.041 0.000 2.525 187 S HA 0.241 4.711 4.470 0.000 0.000 0.285 187 S C 0.502 175.097 174.600 -0.007 0.000 1.283 187 S CA 0.270 58.453 58.200 -0.029 0.000 1.072 187 S CB 0.344 63.518 63.200 -0.042 0.000 0.867 187 S HN 0.382 nan 8.310 nan 0.000 0.492 188 D N 3.656 124.056 120.400 0.000 0.000 2.183 188 D HA -0.033 4.607 4.640 0.000 0.000 0.203 188 D C 1.846 178.146 176.300 -0.001 0.000 0.969 188 D CA 1.020 55.031 54.000 0.017 0.000 0.842 188 D CB 0.008 40.819 40.800 0.017 0.000 0.957 188 D HN 0.718 nan 8.370 nan 0.000 0.484 189 K N 0.380 120.768 120.400 -0.019 0.000 1.987 189 K HA -0.198 4.122 4.320 0.000 0.000 0.216 189 K C 1.977 178.544 176.600 -0.054 0.000 1.051 189 K CA 1.093 57.358 56.287 -0.035 0.000 0.942 189 K CB -0.354 32.125 32.500 -0.035 0.000 0.722 189 K HN 0.055 nan 8.250 nan 0.000 0.444 190 L N 1.819 123.009 121.223 -0.053 0.000 2.012 190 L HA -0.176 4.164 4.340 0.000 0.000 0.210 190 L C 2.552 179.362 176.870 -0.100 0.000 1.073 190 L CA 1.865 56.661 54.840 -0.074 0.000 0.748 190 L CB -0.748 41.274 42.059 -0.063 0.000 0.891 190 L HN 0.278 nan 8.230 nan 0.000 0.431 191 R N -1.087 119.389 120.500 -0.039 0.000 2.115 191 R HA -0.228 4.112 4.340 0.000 0.000 0.239 191 R C 2.458 178.668 176.300 -0.150 0.000 1.133 191 R CA 2.140 58.242 56.100 0.004 0.000 0.935 191 R CB -0.781 29.615 30.300 0.161 0.000 0.853 191 R HN 0.459 nan 8.270 nan 0.000 0.433 192 S N -0.101 115.546 115.700 -0.088 0.000 2.399 192 S HA -0.120 4.350 4.470 0.000 0.000 0.231 192 S C 1.575 176.041 174.600 -0.224 0.000 1.022 192 S CA 1.354 59.476 58.200 -0.130 0.000 0.983 192 S CB -0.103 63.059 63.200 -0.064 0.000 0.803 192 S HN 0.435 nan 8.310 nan 0.000 0.480 193 E N 0.516 120.594 120.200 -0.203 0.000 2.051 193 E HA -0.109 4.241 4.350 0.000 0.000 0.192 193 E C 2.019 178.421 176.600 -0.330 0.000 0.991 193 E CA 1.265 57.536 56.400 -0.215 0.000 0.799 193 E CB -0.221 29.386 29.700 -0.154 0.000 0.748 193 E HN 0.482 nan 8.360 nan 0.000 0.449 194 L N 0.360 121.325 121.223 -0.429 0.000 2.156 194 L HA -0.088 4.252 4.340 0.000 0.000 0.208 194 L C 2.482 178.741 176.870 -1.018 0.000 1.095 194 L CA 0.702 55.172 54.840 -0.616 0.000 0.770 194 L CB -0.323 41.370 42.059 -0.609 0.000 0.914 194 L HN 0.122 nan 8.230 nan 0.000 0.439 195 A N 0.004 122.146 122.820 -1.130 0.000 2.066 195 A HA -0.014 4.306 4.320 0.000 0.000 0.218 195 A C 2.478 179.713 177.584 -0.583 0.000 1.157 195 A CA 1.287 52.657 52.037 -1.112 0.000 0.670 195 A CB -0.430 18.270 19.000 -0.500 0.000 0.804 195 A HN 0.366 nan 8.150 nan 0.000 0.453 196 A N 0.373 122.912 122.820 -0.468 0.000 2.015 196 A HA -0.149 4.171 4.320 0.000 0.000 0.219 196 A C 1.777 179.115 177.584 -0.411 0.000 1.163 196 A CA 1.412 53.245 52.037 -0.341 0.000 0.646 196 A CB -0.728 18.120 19.000 -0.253 0.000 0.806 196 A HN 0.721 nan 8.150 nan 0.000 0.448 197 N N -1.601 116.732 118.700 -0.611 0.000 2.244 197 N HA -0.094 4.646 4.740 0.000 0.000 0.183 197 N C -0.589 174.350 175.510 -0.952 0.000 1.016 197 N CA 0.922 53.489 53.050 -0.805 0.000 0.866 197 N CB -0.098 37.709 38.487 -1.133 0.000 0.980 197 N HN 0.631 nan 8.380 nan 0.000 0.430 198 Y N -0.240 119.804 120.300 -0.427 0.000 2.919 198 Y HA 0.323 4.873 4.550 0.000 0.000 0.341 198 Y C -1.902 173.516 175.900 -0.803 0.000 1.045 198 Y CA -2.087 55.508 58.100 -0.841 0.000 1.218 198 Y CB 1.098 39.118 38.460 -0.733 0.000 1.137 198 Y HN 0.033 nan 8.280 nan 0.000 0.577 199 P HA -0.107 nan 4.420 nan 0.000 0.230 199 P C 1.161 178.378 177.300 -0.138 0.000 1.168 199 P CA 0.726 63.688 63.100 -0.230 0.000 0.793 199 P CB -0.014 31.624 31.700 -0.104 0.000 0.851 200 F N -0.424 119.589 119.950 0.105 0.000 2.451 200 F HA 0.109 4.636 4.527 0.000 0.000 0.299 200 F C 1.089 176.955 175.800 0.109 0.000 1.101 200 F CA -0.596 57.464 58.000 0.100 0.000 1.436 200 F CB -1.947 37.118 39.000 0.108 0.000 1.074 200 F HN -0.294 nan 8.300 nan 0.000 0.553 201 I N 2.871 123.464 120.570 0.038 0.000 2.671 201 I HA -0.094 4.076 4.170 0.000 0.000 0.285 201 I C 0.033 176.220 176.117 0.117 0.000 1.148 201 I CA 0.275 61.660 61.300 0.141 0.000 1.386 201 I CB -0.380 37.669 38.000 0.082 0.000 1.406 201 I HN 0.079 nan 8.210 nan 0.000 0.540 202 D N 9.588 130.067 120.400 0.131 0.000 2.295 202 D HA 0.194 4.834 4.640 0.000 0.000 0.248 202 D C -1.574 174.763 176.300 0.062 0.000 1.154 202 D CA -1.994 52.057 54.000 0.085 0.000 0.857 202 D CB 1.407 42.252 40.800 0.077 0.000 1.117 202 D HN 0.197 nan 8.370 nan 0.000 0.468 203 P HA -0.012 nan 4.420 nan 0.000 0.225 203 P C -0.063 177.245 177.300 0.014 0.000 1.148 203 P CA 0.710 63.832 63.100 0.037 0.000 0.779 203 P CB 0.326 32.048 31.700 0.037 0.000 0.780 204 D N -0.803 119.601 120.400 0.006 0.000 2.368 204 D HA 0.107 4.747 4.640 0.000 0.000 0.218 204 D C 0.286 176.563 176.300 -0.038 0.000 1.112 204 D CA 0.329 54.318 54.000 -0.017 0.000 0.834 204 D CB 0.453 41.245 40.800 -0.012 0.000 0.953 204 D HN 0.252 nan 8.370 nan 0.000 0.505 205 K N 0.858 121.240 120.400 -0.029 0.000 2.324 205 K HA 0.332 4.652 4.320 0.000 0.000 0.253 205 K C 0.221 176.773 176.600 -0.080 0.000 0.932 205 K CA -0.641 55.612 56.287 -0.056 0.000 0.799 205 K CB 2.696 35.188 32.500 -0.012 0.000 1.154 205 K HN -0.233 nan 8.250 nan 0.000 0.425 209 L N 8.275 129.539 121.223 0.069 0.000 2.265 209 L HA 0.638 4.978 4.340 0.000 0.000 0.288 209 L C -0.606 176.289 176.870 0.042 0.000 1.058 209 L CA -0.046 54.830 54.840 0.061 0.000 0.809 209 L CB 1.407 43.477 42.059 0.018 0.000 1.179 209 L HN 0.299 nan 8.230 nan 0.000 0.429 210 V N 4.295 124.230 119.914 0.035 0.000 2.513 210 V HA 0.793 4.913 4.120 0.000 0.000 0.299 210 V C 0.166 176.270 176.094 0.018 0.000 1.035 210 V CA -0.433 61.786 62.300 -0.136 0.000 0.889 210 V CB 1.483 32.987 31.823 -0.531 0.000 0.988 210 V HN 0.875 nan 8.190 nan 0.000 0.440 211 T N 1.749 116.296 114.554 -0.011 0.000 2.769 211 T HA 0.824 5.174 4.350 0.000 0.000 0.306 211 T C -0.365 174.373 174.700 0.063 0.000 1.400 211 T CA 0.375 62.572 62.100 0.163 0.000 1.007 211 T CB 1.872 70.892 68.868 0.253 0.000 1.392 211 T HN 1.432 nan 8.240 nan 0.000 0.500 212 G N 0.570 109.443 108.800 0.123 0.000 2.336 212 G HA2 0.329 4.289 3.960 0.000 0.000 0.286 212 G HA3 0.329 4.289 3.960 0.000 0.000 0.286 212 G C -1.831 173.181 174.900 0.187 0.000 1.269 212 G CA -0.806 44.312 45.100 0.031 0.000 0.873 212 G HN 0.921 nan 8.290 nan 0.000 0.494 213 H N 1.474 120.586 119.070 0.070 0.000 2.652 213 H HA 0.438 4.994 4.556 0.000 0.000 0.298 213 H C 1.114 176.522 175.328 0.133 0.000 1.076 213 H CA -1.014 55.079 56.048 0.075 0.000 1.360 213 H CB 1.188 30.982 29.762 0.054 0.000 1.421 213 H HN 0.607 nan 8.280 nan 0.000 0.464 219 G N 3.444 111.783 108.800 -0.768 0.000 2.578 219 G HA2 0.246 4.206 3.960 0.000 0.000 0.302 219 G HA3 0.246 4.206 3.960 0.000 0.000 0.302 219 G C -0.707 173.948 174.900 -0.408 0.000 1.243 219 G CA -0.296 44.607 45.100 -0.328 0.000 0.843 219 G HN 0.736 nan 8.290 nan 0.000 0.486 220 R N -0.034 120.381 120.500 -0.141 0.000 2.057 220 R HA 0.015 4.355 4.340 0.000 0.000 0.229 220 R C 2.441 178.699 176.300 -0.070 0.000 1.136 220 R CA 2.395 58.451 56.100 -0.073 0.000 0.952 220 R CB -1.183 29.107 30.300 -0.016 0.000 0.848 220 R HN 0.644 nan 8.270 nan 0.000 0.430 221 G N 0.389 109.158 108.800 -0.052 0.000 2.469 221 G HA2 -0.310 3.650 3.960 0.000 0.000 0.219 221 G HA3 -0.310 3.650 3.960 0.000 0.000 0.219 221 G C 1.436 176.304 174.900 -0.054 0.000 1.150 221 G CA 0.713 45.790 45.100 -0.039 0.000 0.763 221 G HN 0.374 nan 8.290 nan 0.000 0.561 222 F N 1.231 121.043 119.950 -0.229 0.000 2.161 222 F HA -0.024 4.503 4.527 0.000 0.000 0.300 222 F C 2.577 178.257 175.800 -0.199 0.000 1.089 222 F CA 1.816 59.670 58.000 -0.244 0.000 1.282 222 F CB 0.137 38.842 39.000 -0.491 0.000 1.010 222 F HN 0.212 nan 8.300 nan 0.000 0.485 223 E N 0.289 120.485 120.200 -0.007 0.000 2.158 223 E HA -0.214 4.136 4.350 0.000 0.000 0.191 223 E C 2.013 178.579 176.600 -0.057 0.000 0.982 223 E CA 1.007 57.417 56.400 0.017 0.000 0.823 223 E CB -0.133 29.577 29.700 0.018 0.000 0.766 223 E HN 0.618 nan 8.360 nan 0.000 0.468 224 E N 0.183 120.364 120.200 -0.031 0.000 2.152 224 E HA -0.069 4.281 4.350 0.000 0.000 0.192 224 E C 2.096 178.706 176.600 0.017 0.000 0.983 224 E CA 0.652 57.058 56.400 0.010 0.000 0.818 224 E CB 0.014 29.723 29.700 0.014 0.000 0.758 224 E HN 0.276 nan 8.360 nan 0.000 0.467 225 I N 0.036 120.581 120.570 -0.041 0.000 2.617 225 I HA -0.207 3.963 4.170 0.000 0.000 0.256 225 I C 1.945 178.044 176.117 -0.029 0.000 1.167 225 I CA 0.091 61.344 61.300 -0.078 0.000 1.469 225 I CB 0.012 37.894 38.000 -0.196 0.000 1.098 225 I HN 0.331 nan 8.210 nan 0.000 0.436 226 C N -0.283 119.030 119.300 0.022 0.000 2.457 226 C HA -0.122 4.338 4.460 0.000 0.000 0.278 226 C C 2.643 177.729 174.990 0.160 0.000 1.309 226 C CA 0.686 59.767 59.018 0.104 0.000 1.735 226 C CB -1.283 26.553 27.740 0.162 0.000 1.992 226 C HN 0.495 nan 8.230 nan 0.000 0.493 227 H N 0.181 119.297 119.070 0.077 0.000 2.395 227 H HA -0.028 4.528 4.556 0.000 0.000 0.299 227 H C 2.383 177.741 175.328 0.049 0.000 1.070 227 H CA 0.988 57.077 56.048 0.068 0.000 1.356 227 H CB 0.091 29.892 29.762 0.065 0.000 1.401 227 H HN 0.479 nan 8.280 nan 0.000 0.524 228 A N 1.065 123.980 122.820 0.159 0.000 1.851 228 A HA -0.194 4.126 4.320 0.000 0.000 0.216 228 A C 2.178 179.809 177.584 0.078 0.000 1.195 228 A CA 1.405 53.494 52.037 0.087 0.000 0.622 228 A CB -0.769 18.253 19.000 0.038 0.000 0.831 228 A HN 0.203 nan 8.150 nan 0.000 0.444 229 L N -0.343 120.918 121.223 0.064 0.000 2.013 229 L HA -0.201 4.139 4.340 0.000 0.000 0.212 229 L C 3.036 179.961 176.870 0.092 0.000 1.073 229 L CA 2.144 57.022 54.840 0.063 0.000 0.753 229 L CB -1.170 40.919 42.059 0.051 0.000 0.890 229 L HN 0.442 nan 8.230 nan 0.000 0.432 230 A N -0.779 122.113 122.820 0.119 0.000 1.851 230 A HA -0.252 4.068 4.320 0.000 0.000 0.216 230 A C 2.093 179.727 177.584 0.083 0.000 1.195 230 A CA 2.011 54.118 52.037 0.117 0.000 0.622 230 A CB -0.878 18.222 19.000 0.167 0.000 0.831 230 A HN 0.432 nan 8.150 nan 0.000 0.444 231 D N 0.003 120.445 120.400 0.070 0.000 2.106 231 D HA -0.172 4.468 4.640 0.000 0.000 0.191 231 D C 1.910 178.242 176.300 0.053 0.000 0.997 231 D CA 1.524 55.545 54.000 0.035 0.000 0.834 231 D CB -0.456 40.356 40.800 0.021 0.000 0.956 231 D HN 0.520 nan 8.370 nan 0.000 0.448 232 I N 1.257 121.883 120.570 0.093 0.000 2.091 232 I HA -0.340 3.830 4.170 0.000 0.000 0.239 232 I C 2.556 178.769 176.117 0.161 0.000 1.061 232 I CA 1.458 62.856 61.300 0.162 0.000 1.317 232 I CB -0.361 37.727 38.000 0.145 0.000 1.031 232 I HN -0.053 nan 8.210 nan 0.000 0.401 233 A N 0.614 123.499 122.820 0.109 0.000 1.948 233 A HA -0.273 4.047 4.320 0.000 0.000 0.220 233 A C 2.407 180.028 177.584 0.061 0.000 1.177 233 A CA 2.758 54.848 52.037 0.088 0.000 0.636 233 A CB -1.222 17.824 19.000 0.076 0.000 0.815 233 A HN 0.609 nan 8.150 nan 0.000 0.449 234 T N -3.446 111.130 114.554 0.037 0.000 2.851 234 T HA -0.095 4.255 4.350 0.000 0.000 0.262 234 T C 1.836 176.505 174.700 -0.051 0.000 1.043 234 T CA 1.848 63.951 62.100 0.004 0.000 1.140 234 T CB -1.028 67.843 68.868 0.004 0.000 0.872 234 T HN 0.376 nan 8.240 nan 0.000 0.446 235 T N 1.357 115.845 114.554 -0.110 0.000 2.674 235 T HA -0.085 4.265 4.350 0.000 0.000 0.265 235 T C 0.647 175.111 174.700 -0.393 0.000 1.039 235 T CA 1.063 62.987 62.100 -0.294 0.000 1.150 235 T CB -0.491 68.088 68.868 -0.482 0.000 0.864 235 T HN 0.591 nan 8.240 nan 0.000 0.427 236 H N 1.828 120.890 119.070 -0.014 0.000 2.597 236 H HA 0.323 4.880 4.556 0.000 0.000 0.303 236 H C 0.625 175.934 175.328 -0.031 0.000 1.057 236 H CA -0.473 55.555 56.048 -0.034 0.000 1.261 236 H CB 1.078 30.808 29.762 -0.053 0.000 1.397 236 H HN 0.226 nan 8.280 nan 0.000 0.461 237 Q N 1.506 121.335 119.800 0.048 0.000 2.432 237 Q HA -0.068 4.272 4.340 0.000 0.000 0.205 237 Q C 0.874 176.883 176.000 0.016 0.000 0.945 237 Q CA 0.535 56.353 55.803 0.026 0.000 0.924 237 Q CB 0.209 28.952 28.738 0.008 0.000 1.016 237 Q HN 0.716 nan 8.270 nan 0.000 0.503 238 D N 0.510 120.913 120.400 0.004 0.000 2.336 238 D HA 0.006 4.646 4.640 0.000 0.000 0.229 238 D C 0.642 176.893 176.300 -0.081 0.000 1.061 238 D CA -0.080 53.893 54.000 -0.045 0.000 0.875 238 D CB -0.273 40.480 40.800 -0.079 0.000 0.904 238 D HN 0.258 nan 8.370 nan 0.000 0.525 239 I N -2.904 117.637 120.570 -0.047 0.000 2.785 239 I HA 0.455 4.625 4.170 0.000 0.000 0.302 239 I C -1.119 175.006 176.117 0.012 0.000 1.069 239 I CA -1.193 60.071 61.300 -0.060 0.000 1.045 239 I CB 2.129 40.067 38.000 -0.102 0.000 1.236 239 I HN -0.257 nan 8.210 nan 0.000 0.429 240 Q N 4.997 124.819 119.800 0.037 0.000 2.331 240 Q HA 0.680 5.020 4.340 0.000 0.000 0.267 240 Q C -1.185 174.867 176.000 0.087 0.000 1.006 240 Q CA -0.654 55.193 55.803 0.073 0.000 0.818 240 Q CB 2.652 31.456 28.738 0.110 0.000 1.276 240 Q HN 0.617 nan 8.270 nan 0.000 0.450 241 I N 2.819 123.436 120.570 0.079 0.000 2.297 241 I HA 0.224 4.394 4.170 0.000 0.000 0.291 241 I C -0.558 175.614 176.117 0.092 0.000 1.033 241 I CA -0.889 60.462 61.300 0.085 0.000 1.253 241 I CB 1.043 39.088 38.000 0.075 0.000 1.396 241 I HN 0.350 nan 8.210 nan 0.000 0.476 242 V N 7.505 127.490 119.914 0.118 0.000 2.407 242 V HA 0.208 4.328 4.120 0.000 0.000 0.278 242 V C -0.709 175.519 176.094 0.224 0.000 1.037 242 V CA -0.504 61.878 62.300 0.137 0.000 0.900 242 V CB 1.373 33.312 31.823 0.192 0.000 0.983 242 V HN 0.462 nan 8.190 nan 0.000 0.459 243 Y N 8.292 128.626 120.300 0.057 0.000 2.535 243 Y HA 0.494 5.044 4.550 0.000 0.000 0.341 243 Y C -2.727 173.241 175.900 0.114 0.000 1.041 243 Y CA -3.712 54.438 58.100 0.084 0.000 1.307 243 Y CB 1.937 40.429 38.460 0.053 0.000 1.095 243 Y HN 0.480 nan 8.280 nan 0.000 0.534 244 P HA 0.188 nan 4.420 nan 0.000 0.274 244 P C -0.726 176.642 177.300 0.113 0.000 1.291 244 P CA 0.493 63.729 63.100 0.226 0.000 0.815 244 P CB 1.653 33.553 31.700 0.333 0.000 0.897 245 V N 4.222 124.083 119.914 -0.089 0.000 2.932 245 V HA 0.229 4.349 4.120 0.000 0.000 0.307 245 V C -0.788 175.304 176.094 -0.003 0.000 1.147 245 V CA -0.858 61.376 62.300 -0.110 0.000 0.951 245 V CB 2.097 33.587 31.823 -0.556 0.000 1.031 245 V HN 0.574 nan 8.190 nan 0.000 0.426 246 H N 6.841 125.919 119.070 0.014 0.000 3.232 246 H HA 0.258 4.814 4.556 0.000 0.000 0.254 246 H C -0.469 174.878 175.328 0.032 0.000 1.213 246 H CA 0.111 56.175 56.048 0.026 0.000 1.503 246 H CB 0.452 30.235 29.762 0.035 0.000 1.563 246 H HN 0.531 nan 8.280 nan 0.000 0.490 247 L N 6.026 127.137 121.223 -0.186 0.000 2.401 247 L HA 0.019 4.359 4.340 0.000 0.000 0.283 247 L C 0.349 177.125 176.870 -0.157 0.000 1.151 247 L CA -0.497 54.273 54.840 -0.116 0.000 0.942 247 L CB -0.277 41.718 42.059 -0.105 0.000 1.283 247 L HN 0.548 nan 8.230 nan 0.000 0.442 248 N N 4.944 123.632 118.700 -0.020 0.000 2.345 248 N HA -0.031 4.709 4.740 0.000 0.000 0.243 248 N C -1.252 174.234 175.510 -0.040 0.000 1.246 248 N CA -1.232 51.830 53.050 0.019 0.000 0.863 248 N CB 0.223 38.761 38.487 0.085 0.000 1.096 248 N HN 0.243 nan 8.380 nan 0.000 0.446 249 P HA -0.212 nan 4.420 nan 0.000 0.216 249 P C 0.422 177.689 177.300 -0.054 0.000 1.157 249 P CA 1.628 64.705 63.100 -0.040 0.000 0.880 249 P CB -0.006 31.684 31.700 -0.017 0.000 0.791 250 N N -0.240 118.432 118.700 -0.047 0.000 2.434 250 N HA -0.007 4.733 4.740 0.000 0.000 0.196 250 N C 1.069 176.504 175.510 -0.125 0.000 1.183 250 N CA 0.680 53.687 53.050 -0.072 0.000 0.849 250 N CB -0.121 38.339 38.487 -0.045 0.000 0.992 250 N HN 0.234 nan 8.380 nan 0.000 0.460 251 V N -2.483 117.353 119.914 -0.130 0.000 3.411 251 V HA 0.269 4.389 4.120 0.000 0.000 0.287 251 V C 1.188 177.175 176.094 -0.179 0.000 1.543 251 V CA -0.377 61.804 62.300 -0.198 0.000 1.028 251 V CB -0.253 31.493 31.823 -0.128 0.000 0.840 251 V HN 0.213 nan 8.190 nan 0.000 0.435 252 R N 0.225 120.649 120.500 -0.126 0.000 3.192 252 R HA 0.436 4.776 4.340 0.000 0.000 0.264 252 R C 0.526 176.767 176.300 -0.098 0.000 1.464 252 R CA 0.156 56.199 56.100 -0.095 0.000 1.309 252 R CB -0.013 30.239 30.300 -0.080 0.000 1.283 252 R HN 0.445 nan 8.270 nan 0.000 0.584 253 E N 0.465 120.582 120.200 -0.138 0.000 2.717 253 E HA 0.072 4.422 4.350 0.000 0.000 0.204 253 E C -1.265 175.254 176.600 -0.135 0.000 0.911 253 E CA -0.030 56.296 56.400 -0.124 0.000 1.370 253 E CB -0.462 29.161 29.700 -0.129 0.000 1.315 253 E HN 0.256 nan 8.360 nan 0.000 0.643 254 P HA -0.014 nan 4.420 nan 0.000 0.219 254 P C 1.677 178.947 177.300 -0.049 0.000 1.150 254 P CA 0.895 63.865 63.100 -0.217 0.000 0.814 254 P CB 0.167 31.512 31.700 -0.592 0.000 0.787 255 V N 1.377 121.292 119.914 0.001 0.000 2.343 255 V HA -0.185 3.935 4.120 0.000 0.000 0.247 255 V C 2.218 178.337 176.094 0.043 0.000 1.051 255 V CA 1.931 64.308 62.300 0.130 0.000 1.036 255 V CB -1.386 30.547 31.823 0.184 0.000 0.654 255 V HN 0.146 nan 8.190 nan 0.000 0.451 256 N N 0.297 118.980 118.700 -0.028 0.000 2.457 256 N HA -0.105 4.635 4.740 0.000 0.000 0.180 256 N C 1.908 177.309 175.510 -0.183 0.000 1.050 256 N CA 0.793 53.786 53.050 -0.095 0.000 0.906 256 N CB -0.299 38.139 38.487 -0.081 0.000 0.968 256 N HN 0.519 nan 8.380 nan 0.000 0.445 257 R N 1.037 121.487 120.500 -0.083 0.000 2.153 257 R HA 0.025 4.365 4.340 0.000 0.000 0.218 257 R C 2.183 178.517 176.300 0.057 0.000 1.072 257 R CA 0.977 57.073 56.100 -0.007 0.000 0.990 257 R CB -0.067 30.253 30.300 0.034 0.000 0.889 257 R HN 0.171 nan 8.270 nan 0.000 0.452 258 I N 0.259 120.854 120.570 0.042 0.000 2.512 258 I HA 0.127 4.297 4.170 0.000 0.000 0.247 258 I C 1.387 177.568 176.117 0.108 0.000 1.094 258 I CA 0.819 62.201 61.300 0.137 0.000 1.427 258 I CB -0.538 37.535 38.000 0.121 0.000 1.149 258 I HN 0.234 nan 8.210 nan 0.000 0.438 259 L N -0.794 120.446 121.223 0.028 0.000 3.209 259 L HA 0.766 5.106 4.340 0.000 0.000 0.279 259 L C 1.183 178.008 176.870 -0.074 0.000 1.301 259 L CA 0.335 55.190 54.840 0.024 0.000 1.004 259 L CB -0.394 41.724 42.059 0.098 0.000 1.402 259 L HN 0.103 nan 8.230 nan 0.000 0.577 260 G N -1.591 107.039 108.800 -0.284 0.000 2.796 260 G HA2 0.007 3.967 3.960 0.000 0.000 0.210 260 G HA3 0.007 3.967 3.960 0.000 0.000 0.210 260 G C 1.088 175.851 174.900 -0.229 0.000 1.146 260 G CA 0.071 45.009 45.100 -0.269 0.000 0.779 260 G HN 0.545 nan 8.290 nan 0.000 0.535 261 H N 0.069 119.166 119.070 0.045 0.000 2.551 261 H HA 0.150 4.707 4.556 0.000 0.000 0.266 261 H C 0.613 175.963 175.328 0.036 0.000 0.964 261 H CA -0.021 56.049 56.048 0.037 0.000 1.180 261 H CB 0.055 29.840 29.762 0.038 0.000 1.408 261 H HN 0.062 nan 8.280 nan 0.000 0.563 262 V N 2.710 122.682 119.914 0.096 0.000 2.470 262 V HA 0.014 4.134 4.120 0.000 0.000 0.276 262 V C 1.196 177.321 176.094 0.051 0.000 1.040 262 V CA 0.004 62.350 62.300 0.076 0.000 1.008 262 V CB 1.426 33.290 31.823 0.070 0.000 0.990 262 V HN 0.217 nan 8.190 nan 0.000 0.477 263 K N 2.845 123.275 120.400 0.051 0.000 2.444 263 K HA 0.067 4.387 4.320 0.000 0.000 0.193 263 K C 0.718 177.341 176.600 0.038 0.000 1.024 263 K CA 0.370 56.681 56.287 0.040 0.000 1.077 263 K CB 0.165 32.690 32.500 0.042 0.000 0.833 263 K HN 0.689 nan 8.250 nan 0.000 0.517 264 N N -0.060 118.666 118.700 0.042 0.000 2.388 264 N HA -0.011 4.729 4.740 0.000 0.000 0.176 264 N C -0.021 175.513 175.510 0.040 0.000 1.062 264 N CA 0.142 53.220 53.050 0.046 0.000 0.895 264 N CB 0.513 39.032 38.487 0.053 0.000 1.018 264 N HN -0.170 nan 8.380 nan 0.000 0.456 265 V N 1.360 121.295 119.914 0.034 0.000 2.567 265 V HA 0.381 4.501 4.120 0.000 0.000 0.289 265 V C -0.144 175.934 176.094 -0.028 0.000 1.049 265 V CA -0.596 61.722 62.300 0.030 0.000 0.969 265 V CB 1.611 33.471 31.823 0.061 0.000 0.995 265 V HN 0.048 nan 8.190 nan 0.000 0.471 266 I N 4.512 125.041 120.570 -0.067 0.000 2.517 266 I HA 0.295 4.465 4.170 0.000 0.000 0.280 266 I C -0.197 175.850 176.117 -0.117 0.000 1.061 266 I CA -0.036 61.140 61.300 -0.208 0.000 1.091 266 I CB 1.537 39.186 38.000 -0.586 0.000 1.205 266 I HN 0.392 nan 8.210 nan 0.000 0.459 267 L N 7.193 128.374 121.223 -0.071 0.000 2.437 267 L HA 0.327 4.667 4.340 0.000 0.000 0.243 267 L C 0.795 177.637 176.870 -0.048 0.000 1.346 267 L CA -0.192 54.619 54.840 -0.048 0.000 1.233 267 L CB -0.616 41.411 42.059 -0.053 0.000 1.436 267 L HN 0.612 nan 8.230 nan 0.000 0.416 268 I N -2.710 117.860 120.570 -0.000 0.000 3.363 268 I HA 0.226 4.396 4.170 0.000 0.000 0.234 268 I C 0.032 176.188 176.117 0.065 0.000 1.263 268 I CA -0.430 60.916 61.300 0.076 0.000 0.921 268 I CB 0.524 38.663 38.000 0.232 0.000 1.614 268 I HN 0.155 nan 8.210 nan 0.000 0.879 269 D N 0.323 120.787 120.400 0.107 0.000 2.340 269 D HA 0.425 5.065 4.640 0.000 0.000 0.243 269 D C -2.569 173.822 176.300 0.150 0.000 0.988 269 D CA -1.345 52.706 54.000 0.085 0.000 0.959 269 D CB 0.974 41.807 40.800 0.054 0.000 1.226 269 D HN 0.336 nan 8.370 nan 0.000 0.509 270 P HA -0.046 nan 4.420 nan 0.000 0.261 270 P C -0.175 177.229 177.300 0.174 0.000 1.173 270 P CA 0.380 63.569 63.100 0.148 0.000 0.760 270 P CB 0.517 32.295 31.700 0.131 0.000 0.783 271 Q N 1.883 121.810 119.800 0.212 0.000 2.195 271 Q HA 0.336 4.676 4.340 0.000 0.000 0.250 271 Q C 0.313 176.451 176.000 0.230 0.000 0.988 271 Q CA -0.735 55.231 55.803 0.271 0.000 0.911 271 Q CB 1.207 30.213 28.738 0.447 0.000 1.258 271 Q HN 0.467 nan 8.270 nan 0.000 0.475 272 E N -0.051 120.297 120.200 0.247 0.000 2.369 272 E HA -0.011 4.339 4.350 0.000 0.000 0.255 272 E C 0.346 177.160 176.600 0.357 0.000 1.172 272 E CA -0.189 56.359 56.400 0.246 0.000 0.932 272 E CB 0.424 30.243 29.700 0.199 0.000 1.040 272 E HN 0.442 nan 8.360 nan 0.000 0.454 273 Y N 1.329 121.754 120.300 0.208 0.000 2.049 273 Y HA -0.270 4.280 4.550 0.000 0.000 0.277 273 Y C 2.079 178.158 175.900 0.299 0.000 1.143 273 Y CA 1.698 59.958 58.100 0.267 0.000 1.115 273 Y CB -0.663 37.952 38.460 0.259 0.000 0.975 273 Y HN 0.566 nan 8.280 nan 0.000 0.487 274 L N 1.017 122.348 121.223 0.180 0.000 1.976 274 L HA -0.220 4.120 4.340 0.000 0.000 0.223 274 L C -0.718 176.223 176.870 0.118 0.000 1.081 274 L CA 2.771 57.645 54.840 0.056 0.000 0.784 274 L CB -2.026 40.074 42.059 0.069 0.000 0.896 274 L HN 0.143 nan 8.230 nan 0.000 0.438 275 P HA -0.253 nan 4.420 nan 0.000 0.214 275 P C 1.873 179.388 177.300 0.358 0.000 1.163 275 P CA 1.735 65.009 63.100 0.290 0.000 0.889 275 P CB -0.425 31.458 31.700 0.306 0.000 0.790 276 F N 0.659 120.733 119.950 0.208 0.000 2.115 276 F HA -0.228 4.300 4.527 0.000 0.000 0.300 276 F C 2.056 177.918 175.800 0.102 0.000 1.092 276 F CA 1.445 59.547 58.000 0.171 0.000 1.245 276 F CB -0.968 38.155 39.000 0.205 0.000 0.995 276 F HN -0.299 nan 8.300 nan 0.000 0.481 277 V N -1.378 118.524 119.914 -0.021 0.000 2.594 277 V HA -0.304 3.816 4.120 0.000 0.000 0.253 277 V C 1.958 178.029 176.094 -0.038 0.000 1.069 277 V CA 1.771 63.997 62.300 -0.125 0.000 1.082 277 V CB -1.125 30.587 31.823 -0.186 0.000 0.680 277 V HN 0.648 nan 8.190 nan 0.000 0.469 278 W N 0.296 121.546 121.300 -0.084 0.000 2.418 278 W HA 0.047 4.707 4.660 0.000 0.000 0.292 278 W C 1.200 177.721 176.519 0.002 0.000 1.213 278 W CA 0.781 58.134 57.345 0.013 0.000 1.283 278 W CB 0.032 29.503 29.460 0.018 0.000 1.119 278 W HN 0.089 nan 8.180 nan 0.000 0.542 282 H N 1.037 119.816 119.070 -0.484 0.000 2.539 282 H HA 0.454 5.010 4.556 0.000 0.000 0.269 282 H C 0.782 175.980 175.328 -0.217 0.000 0.980 282 H CA 0.647 56.432 56.048 -0.437 0.000 1.152 282 H CB 0.447 29.755 29.762 -0.758 0.000 1.407 282 H HN 0.231 nan 8.280 nan 0.000 0.564 283 A N -0.141 122.620 122.820 -0.098 0.000 2.371 283 A HA 0.123 4.443 4.320 0.000 0.000 0.257 283 A C 0.672 178.302 177.584 0.077 0.000 1.089 283 A CA -0.402 51.636 52.037 0.001 0.000 0.794 283 A CB 0.190 19.170 19.000 -0.033 0.000 1.029 283 A HN 0.653 nan 8.150 nan 0.000 0.488 284 W N 2.223 123.510 121.300 -0.022 0.000 2.525 284 W HA 0.419 5.079 4.660 0.000 0.000 0.288 284 W C -0.202 176.404 176.519 0.144 0.000 1.200 284 W CA 0.690 58.051 57.345 0.027 0.000 1.349 284 W CB 0.121 29.548 29.460 -0.056 0.000 1.102 284 W HN 0.480 nan 8.180 nan 0.000 0.558 285 L N 0.796 122.019 121.223 0.000 0.000 2.424 285 L HA 0.531 4.871 4.340 0.000 0.000 0.258 285 L C -1.231 175.618 176.870 -0.035 0.000 0.995 285 L CA -1.151 53.584 54.840 -0.174 0.000 0.821 285 L CB 1.956 43.844 42.059 -0.285 0.000 1.383 285 L HN -0.136 nan 8.230 nan 0.000 0.410 286 I N 4.505 125.033 120.570 -0.071 0.000 2.466 286 I HA 0.408 4.578 4.170 0.000 0.000 0.289 286 I C -1.131 174.962 176.117 -0.041 0.000 1.026 286 I CA -0.564 60.716 61.300 -0.034 0.000 1.078 286 I CB 1.912 39.895 38.000 -0.027 0.000 1.249 286 I HN 0.374 nan 8.210 nan 0.000 0.429 287 L N 5.775 126.973 121.223 -0.041 0.000 2.280 287 L HA 0.584 4.924 4.340 0.000 0.000 0.287 287 L C -0.060 176.763 176.870 -0.078 0.000 1.023 287 L CA 0.024 54.821 54.840 -0.072 0.000 0.819 287 L CB 1.763 43.759 42.059 -0.105 0.000 1.212 287 L HN 0.609 nan 8.230 nan 0.000 0.420 288 T N -0.308 114.207 114.554 -0.064 0.000 2.787 288 T HA 0.358 4.708 4.350 0.000 0.000 0.297 288 T C -0.762 173.885 174.700 -0.088 0.000 1.221 288 T CA -0.406 61.660 62.100 -0.057 0.000 1.006 288 T CB 1.667 70.541 68.868 0.011 0.000 1.328 288 T HN 0.711 nan 8.240 nan 0.000 0.509 289 D N -0.324 119.997 120.400 -0.131 0.000 2.520 289 D HA 0.255 4.895 4.640 0.000 0.000 0.223 289 D C 0.583 176.764 176.300 -0.199 0.000 1.186 289 D CA -0.193 53.688 54.000 -0.198 0.000 0.821 289 D CB 0.158 40.784 40.800 -0.290 0.000 1.072 289 D HN 0.342 nan 8.370 nan 0.000 0.518 290 S N -0.730 114.926 115.700 -0.073 0.000 2.585 290 S HA 0.492 4.962 4.470 0.000 0.000 0.273 290 S C 1.326 175.967 174.600 0.068 0.000 1.339 290 S CA 0.073 58.327 58.200 0.090 0.000 1.028 290 S CB 1.324 64.593 63.200 0.114 0.000 0.906 290 S HN 0.269 nan 8.310 nan 0.000 0.528 291 G N 2.135 110.985 108.800 0.084 0.000 2.673 291 G HA2 0.203 4.163 3.960 0.000 0.000 0.208 291 G HA3 0.203 4.163 3.960 0.000 0.000 0.208 291 G C 1.239 176.128 174.900 -0.019 0.000 1.128 291 G CA 0.403 45.515 45.100 0.020 0.000 0.805 291 G HN 0.882 nan 8.290 nan 0.000 0.526 292 G N 1.152 109.956 108.800 0.007 0.000 2.422 292 G HA2 -0.090 3.870 3.960 0.000 0.000 0.218 292 G HA3 -0.090 3.870 3.960 0.000 0.000 0.218 292 G C 1.688 176.616 174.900 0.045 0.000 1.140 292 G CA 0.567 45.666 45.100 -0.002 0.000 0.775 292 G HN 0.393 nan 8.290 nan 0.000 0.545 293 I N 0.389 121.010 120.570 0.085 0.000 2.226 293 I HA -0.220 3.950 4.170 0.000 0.000 0.245 293 I C 3.008 179.170 176.117 0.076 0.000 1.100 293 I CA 1.165 62.541 61.300 0.127 0.000 1.374 293 I CB -0.154 37.943 38.000 0.163 0.000 1.057 293 I HN 0.219 nan 8.210 nan 0.000 0.413 294 Q N 0.307 120.132 119.800 0.042 0.000 2.181 294 Q HA -0.257 4.083 4.340 0.000 0.000 0.205 294 Q C 1.844 177.885 176.000 0.069 0.000 0.980 294 Q CA 1.573 57.402 55.803 0.044 0.000 0.862 294 Q CB -0.167 28.592 28.738 0.034 0.000 0.905 294 Q HN 0.606 nan 8.270 nan 0.000 0.429 295 E N 0.195 120.387 120.200 -0.013 0.000 2.318 295 E HA -0.070 4.280 4.350 0.000 0.000 0.193 295 E C 1.430 178.085 176.600 0.092 0.000 0.998 295 E CA 0.431 56.831 56.400 -0.000 0.000 0.859 295 E CB 0.268 29.821 29.700 -0.245 0.000 0.812 295 E HN 0.364 nan 8.360 nan 0.000 0.492 296 E N 1.005 121.256 120.200 0.085 0.000 2.038 296 E HA 0.010 4.360 4.350 0.000 0.000 0.190 296 E C 2.190 178.832 176.600 0.071 0.000 0.967 296 E CA 0.569 57.032 56.400 0.105 0.000 0.816 296 E CB -0.130 29.664 29.700 0.156 0.000 0.784 296 E HN 0.163 nan 8.360 nan 0.000 0.456 297 A N 2.476 125.328 122.820 0.054 0.000 1.896 297 A HA -0.201 4.119 4.320 0.000 0.000 0.220 297 A C -0.290 177.278 177.584 -0.027 0.000 1.206 297 A CA 2.233 54.271 52.037 0.001 0.000 0.647 297 A CB -1.945 17.050 19.000 -0.009 0.000 0.828 297 A HN 0.211 nan 8.150 nan 0.000 0.455 298 P HA -0.126 nan 4.420 nan 0.000 0.218 298 P C 1.460 178.733 177.300 -0.046 0.000 1.146 298 P CA 1.776 64.853 63.100 -0.038 0.000 0.813 298 P CB -0.271 31.431 31.700 0.004 0.000 0.778 299 S N -0.726 114.967 115.700 -0.012 0.000 2.447 299 S HA 0.027 4.497 4.470 0.000 0.000 0.233 299 S C 1.604 176.177 174.600 -0.047 0.000 1.006 299 S CA 0.684 58.874 58.200 -0.018 0.000 0.957 299 S CB -0.577 62.638 63.200 0.024 0.000 0.773 299 S HN 0.177 nan 8.310 nan 0.000 0.507 300 L N 0.355 121.543 121.223 -0.058 0.000 2.667 300 L HA 0.280 4.620 4.340 0.000 0.000 0.232 300 L C 1.391 178.197 176.870 -0.106 0.000 1.138 300 L CA 0.151 54.941 54.840 -0.083 0.000 0.921 300 L CB -0.364 41.641 42.059 -0.091 0.000 1.180 300 L HN 0.393 nan 8.230 nan 0.000 0.487 301 G N 0.957 109.688 108.800 -0.115 0.000 2.225 301 G HA2 -0.252 3.708 3.960 0.000 0.000 0.267 301 G HA3 -0.252 3.708 3.960 0.000 0.000 0.267 301 G C 0.036 174.825 174.900 -0.185 0.000 1.024 301 G CA 0.153 45.165 45.100 -0.146 0.000 0.784 301 G HN 0.225 nan 8.290 nan 0.000 0.507 302 K N 0.557 120.852 120.400 -0.175 0.000 2.265 302 K HA 0.465 4.785 4.320 0.000 0.000 0.267 302 K C -2.476 173.973 176.600 -0.250 0.000 0.994 302 K CA -2.302 53.859 56.287 -0.210 0.000 0.860 302 K CB 1.909 34.321 32.500 -0.146 0.000 1.099 302 K HN 0.058 nan 8.250 nan 0.000 0.448 303 P HA 0.115 nan 4.420 nan 0.000 0.269 303 P C -0.589 176.573 177.300 -0.230 0.000 1.215 303 P CA -0.387 62.501 63.100 -0.353 0.000 0.780 303 P CB 0.624 32.001 31.700 -0.539 0.000 0.898 304 V N 3.551 123.372 119.914 -0.155 0.000 2.588 304 V HA 0.319 4.439 4.120 0.000 0.000 0.304 304 V C -0.090 175.955 176.094 -0.082 0.000 1.042 304 V CA -0.595 61.645 62.300 -0.099 0.000 0.877 304 V CB 1.743 33.535 31.823 -0.051 0.000 0.996 304 V HN 0.351 nan 8.190 nan 0.000 0.425 305 L N 5.251 126.430 121.223 -0.073 0.000 2.262 305 L HA 0.538 4.878 4.340 0.000 0.000 0.288 305 L C -0.052 176.789 176.870 -0.048 0.000 1.035 305 L CA -0.404 54.402 54.840 -0.058 0.000 0.820 305 L CB 1.497 43.524 42.059 -0.053 0.000 1.204 305 L HN 0.431 nan 8.230 nan 0.000 0.424 309 D N 0.359 120.758 120.400 -0.002 0.000 2.423 309 D HA 0.067 4.707 4.640 0.000 0.000 0.212 309 D C 0.232 176.536 176.300 0.007 0.000 1.060 309 D CA 1.072 55.073 54.000 0.002 0.000 0.872 309 D CB 1.061 41.864 40.800 0.005 0.000 1.012 309 D HN 0.584 nan 8.370 nan 0.000 0.503 310 T N -2.129 112.432 114.554 0.011 0.000 2.883 310 T HA 0.595 4.945 4.350 0.000 0.000 0.296 310 T C -0.400 174.312 174.700 0.020 0.000 1.117 310 T CA -0.717 61.394 62.100 0.017 0.000 1.006 310 T CB 2.923 71.804 68.868 0.023 0.000 1.191 310 T HN -0.153 nan 8.240 nan 0.000 0.508 311 T N -0.192 114.377 114.554 0.025 0.000 2.853 311 T HA 0.397 4.747 4.350 0.000 0.000 0.311 311 T C -0.483 174.238 174.700 0.035 0.000 1.307 311 T CA -0.620 61.498 62.100 0.030 0.000 1.019 311 T CB 1.793 70.679 68.868 0.031 0.000 1.264 311 T HN 0.821 nan 8.240 nan 0.000 0.497 312 E N 2.260 122.482 120.200 0.036 0.000 2.465 312 E HA 0.179 4.529 4.350 0.000 0.000 0.195 312 E C 0.220 176.847 176.600 0.046 0.000 1.028 312 E CA -0.306 56.115 56.400 0.035 0.000 0.899 312 E CB 0.247 29.964 29.700 0.028 0.000 1.032 312 E HN 0.458 nan 8.360 nan 0.000 0.468 313 R N 1.681 122.219 120.500 0.064 0.000 2.681 313 R HA 0.215 4.555 4.340 0.000 0.000 0.277 313 R C -2.014 174.370 176.300 0.139 0.000 1.563 313 R CA -1.219 54.957 56.100 0.127 0.000 1.673 313 R CB 1.073 31.427 30.300 0.091 0.000 1.258 313 R HN 0.020 nan 8.270 nan 0.000 0.650 314 P HA -0.057 nan 4.420 nan 0.000 0.231 314 P C 0.151 177.477 177.300 0.044 0.000 1.168 314 P CA 0.828 63.964 63.100 0.059 0.000 0.779 314 P CB 0.568 32.290 31.700 0.036 0.000 0.844 315 E N 0.840 121.074 120.200 0.057 0.000 2.153 315 E HA -0.113 4.237 4.350 0.000 0.000 0.194 315 E C 2.261 178.810 176.600 -0.086 0.000 0.988 315 E CA 1.464 57.828 56.400 -0.059 0.000 0.811 315 E CB -0.935 28.653 29.700 -0.187 0.000 0.746 315 E HN 0.223 nan 8.360 nan 0.000 0.466 316 A N 0.678 123.527 122.820 0.049 0.000 1.877 316 A HA -0.150 4.170 4.320 0.000 0.000 0.216 316 A C 2.477 180.070 177.584 0.016 0.000 1.186 316 A CA 1.382 53.462 52.037 0.073 0.000 0.620 316 A CB -0.715 18.402 19.000 0.196 0.000 0.822 316 A HN 0.157 nan 8.150 nan 0.000 0.443 317 V N -0.375 119.551 119.914 0.020 0.000 2.307 317 V HA -0.206 3.914 4.120 0.000 0.000 0.245 317 V C 2.726 178.810 176.094 -0.017 0.000 1.045 317 V CA 2.430 64.729 62.300 -0.000 0.000 1.024 317 V CB -1.288 30.539 31.823 0.006 0.000 0.651 317 V HN 0.589 nan 8.190 nan 0.000 0.449 318 T N 0.518 115.059 114.554 -0.022 0.000 2.788 318 T HA -0.145 4.205 4.350 0.000 0.000 0.268 318 T C 1.992 176.664 174.700 -0.047 0.000 1.044 318 T CA 1.606 63.686 62.100 -0.034 0.000 1.139 318 T CB -0.384 68.461 68.868 -0.038 0.000 0.867 318 T HN 0.561 nan 8.240 nan 0.000 0.454 319 A N 0.308 123.092 122.820 -0.060 0.000 2.014 319 A HA 0.396 4.716 4.320 0.000 0.000 0.218 319 A C 2.150 179.709 177.584 -0.041 0.000 1.163 319 A CA 1.472 53.472 52.037 -0.061 0.000 0.652 319 A CB -0.798 18.151 19.000 -0.085 0.000 0.808 319 A HN 0.816 nan 8.150 nan 0.000 0.449 320 G N -2.029 106.748 108.800 -0.038 0.000 2.176 320 G HA2 -0.298 3.662 3.960 0.000 0.000 0.232 320 G HA3 -0.298 3.662 3.960 0.000 0.000 0.232 320 G C 1.036 175.904 174.900 -0.053 0.000 0.986 320 G CA 1.241 46.317 45.100 -0.040 0.000 0.643 320 G HN 1.230 nan 8.290 nan 0.000 0.522 321 T N -2.418 112.109 114.554 -0.045 0.000 3.023 321 T HA 0.475 4.825 4.350 0.000 0.000 0.266 321 T C 0.936 175.599 174.700 -0.061 0.000 1.093 321 T CA 1.135 63.200 62.100 -0.057 0.000 1.129 321 T CB 0.689 69.541 68.868 -0.026 0.000 0.899 321 T HN 0.808 nan 8.240 nan 0.000 0.491 322 V N 0.521 120.413 119.914 -0.037 0.000 3.040 322 V HA 0.660 4.780 4.120 0.000 0.000 0.312 322 V C -0.843 175.230 176.094 -0.034 0.000 1.115 322 V CA -1.343 60.938 62.300 -0.032 0.000 0.998 322 V CB 2.427 34.254 31.823 0.008 0.000 1.042 322 V HN 0.238 nan 8.190 nan 0.000 0.433 323 R N 2.644 123.121 120.500 -0.037 0.000 2.538 323 R HA 0.614 4.954 4.340 0.000 0.000 0.292 323 R C -1.522 174.763 176.300 -0.024 0.000 1.008 323 R CA -0.637 55.445 56.100 -0.030 0.000 0.896 323 R CB 1.867 32.145 30.300 -0.036 0.000 1.187 323 R HN 0.553 nan 8.270 nan 0.000 0.440 324 L N 3.738 124.952 121.223 -0.015 0.000 2.305 324 L HA 0.289 4.629 4.340 0.000 0.000 0.281 324 L C 1.102 177.964 176.870 -0.014 0.000 1.085 324 L CA -0.410 54.422 54.840 -0.014 0.000 0.813 324 L CB 1.286 43.341 42.059 -0.007 0.000 1.157 324 L HN 0.556 nan 8.230 nan 0.000 0.436 325 V N -0.699 119.204 119.914 -0.018 0.000 3.346 325 V HA 0.522 4.642 4.120 0.000 0.000 0.309 325 V C 0.864 176.950 176.094 -0.014 0.000 1.457 325 V CA 0.146 62.437 62.300 -0.014 0.000 1.069 325 V CB -0.441 31.372 31.823 -0.015 0.000 0.944 325 V HN 1.065 nan 8.190 nan 0.000 0.449 326 G N 2.272 111.062 108.800 -0.017 0.000 2.575 326 G HA2 -0.293 3.667 3.960 0.000 0.000 0.267 326 G HA3 -0.293 3.667 3.960 0.000 0.000 0.267 326 G C 0.684 175.568 174.900 -0.026 0.000 1.264 326 G CA 1.132 46.222 45.100 -0.016 0.000 0.935 326 G HN 1.564 nan 8.290 nan 0.000 0.568 327 T N -2.679 111.863 114.554 -0.021 0.000 3.040 327 T HA 0.303 4.653 4.350 0.000 0.000 0.266 327 T C 0.496 175.189 174.700 -0.013 0.000 1.005 327 T CA 1.103 63.186 62.100 -0.028 0.000 0.906 327 T CB 0.322 69.171 68.868 -0.031 0.000 1.082 327 T HN 0.771 nan 8.240 nan 0.000 0.531 328 D N 2.842 123.240 120.400 -0.003 0.000 2.450 328 D HA 0.026 4.666 4.640 0.000 0.000 0.247 328 D C 1.374 177.683 176.300 0.015 0.000 1.162 328 D CA 0.087 54.093 54.000 0.010 0.000 0.879 328 D CB 1.426 42.233 40.800 0.011 0.000 1.163 328 D HN 0.576 nan 8.370 nan 0.000 0.472 329 K N 3.503 123.921 120.400 0.029 0.000 2.032 329 K HA -0.252 4.069 4.320 0.000 0.000 0.209 329 K C 1.667 178.289 176.600 0.036 0.000 1.048 329 K CA 1.074 57.385 56.287 0.040 0.000 0.927 329 K CB -0.203 32.340 32.500 0.072 0.000 0.712 329 K HN 0.459 nan 8.250 nan 0.000 0.441 330 Q N 0.681 120.501 119.800 0.033 0.000 2.096 330 Q HA -0.173 4.167 4.340 0.000 0.000 0.208 330 Q C 2.394 178.410 176.000 0.028 0.000 0.993 330 Q CA 2.023 57.844 55.803 0.030 0.000 0.862 330 Q CB -0.196 28.557 28.738 0.025 0.000 0.915 330 Q HN 0.400 nan 8.270 nan 0.000 0.416 331 R N 0.140 120.652 120.500 0.021 0.000 2.081 331 R HA -0.114 4.226 4.340 0.000 0.000 0.235 331 R C 2.319 178.630 176.300 0.018 0.000 1.131 331 R CA 1.333 57.443 56.100 0.017 0.000 0.960 331 R CB -0.291 30.015 30.300 0.010 0.000 0.856 331 R HN 0.296 nan 8.270 nan 0.000 0.436 332 I N 0.041 120.620 120.570 0.016 0.000 2.202 332 I HA -0.250 3.920 4.170 0.000 0.000 0.242 332 I C 2.210 178.348 176.117 0.036 0.000 1.091 332 I CA 1.125 62.434 61.300 0.014 0.000 1.368 332 I CB -0.344 37.657 38.000 0.001 0.000 1.058 332 I HN -0.020 nan 8.210 nan 0.000 0.410 333 V N 0.892 120.834 119.914 0.047 0.000 2.295 333 V HA -0.309 3.811 4.120 0.000 0.000 0.246 333 V C 2.505 178.647 176.094 0.080 0.000 1.049 333 V CA 2.248 64.590 62.300 0.070 0.000 1.024 333 V CB -0.784 31.078 31.823 0.065 0.000 0.648 333 V HN 0.493 nan 8.190 nan 0.000 0.447 334 E N 0.038 120.274 120.200 0.060 0.000 2.038 334 E HA -0.275 4.075 4.350 0.000 0.000 0.195 334 E C 2.296 178.934 176.600 0.063 0.000 1.000 334 E CA 1.618 58.053 56.400 0.059 0.000 0.803 334 E CB -0.122 29.603 29.700 0.042 0.000 0.750 334 E HN 0.537 nan 8.360 nan 0.000 0.448 335 E N 0.229 120.458 120.200 0.049 0.000 2.048 335 E HA -0.207 4.144 4.350 0.000 0.000 0.202 335 E C 2.292 178.932 176.600 0.068 0.000 1.021 335 E CA 1.417 57.844 56.400 0.045 0.000 0.825 335 E CB -0.555 29.159 29.700 0.023 0.000 0.756 335 E HN 0.222 nan 8.360 nan 0.000 0.454 336 V N 1.209 121.170 119.914 0.079 0.000 2.282 336 V HA -0.299 3.821 4.120 0.000 0.000 0.249 336 V C 2.476 178.635 176.094 0.108 0.000 1.057 336 V CA 2.312 64.683 62.300 0.119 0.000 1.032 336 V CB -0.970 30.923 31.823 0.116 0.000 0.645 336 V HN 0.316 nan 8.190 nan 0.000 0.447 337 T N -0.399 114.215 114.554 0.101 0.000 2.607 337 T HA -0.306 4.044 4.350 0.000 0.000 0.267 337 T C 2.017 176.770 174.700 0.088 0.000 1.049 337 T CA 2.112 64.276 62.100 0.107 0.000 1.162 337 T CB -0.365 68.615 68.868 0.187 0.000 0.863 337 T HN 0.427 nan 8.240 nan 0.000 0.424 338 R N 0.535 121.089 120.500 0.091 0.000 2.119 338 R HA -0.111 4.229 4.340 0.000 0.000 0.246 338 R C 2.345 178.709 176.300 0.107 0.000 1.146 338 R CA 1.516 57.665 56.100 0.083 0.000 0.962 338 R CB -0.470 29.869 30.300 0.065 0.000 0.863 338 R HN 0.396 nan 8.270 nan 0.000 0.442 339 L N 0.266 121.578 121.223 0.149 0.000 2.217 339 L HA -0.108 4.232 4.340 0.000 0.000 0.211 339 L C 2.268 179.342 176.870 0.340 0.000 1.107 339 L CA 0.653 55.634 54.840 0.234 0.000 0.783 339 L CB -0.180 42.008 42.059 0.216 0.000 0.919 339 L HN 0.270 nan 8.230 nan 0.000 0.442 340 L N -0.187 121.184 121.223 0.246 0.000 2.179 340 L HA -0.162 4.178 4.340 0.000 0.000 0.208 340 L C 2.601 179.471 176.870 -0.002 0.000 1.096 340 L CA 1.049 55.903 54.840 0.024 0.000 0.779 340 L CB -0.329 41.567 42.059 -0.272 0.000 0.922 340 L HN 0.196 nan 8.230 nan 0.000 0.443 341 K N -0.223 120.201 120.400 0.040 0.000 2.031 341 K HA -0.107 4.213 4.320 0.000 0.000 0.205 341 K C 0.660 177.289 176.600 0.048 0.000 1.049 341 K CA 1.010 57.320 56.287 0.038 0.000 0.939 341 K CB 0.197 32.728 32.500 0.052 0.000 0.717 341 K HN 0.001 nan 8.250 nan 0.000 0.438 342 D N 0.747 121.193 120.400 0.075 0.000 2.329 342 D HA 0.025 4.665 4.640 0.000 0.000 0.232 342 D C -0.091 176.277 176.300 0.114 0.000 1.088 342 D CA -0.018 54.028 54.000 0.077 0.000 0.835 342 D CB 1.712 42.553 40.800 0.068 0.000 1.078 342 D HN 0.265 nan 8.370 nan 0.000 0.495 343 E N 2.722 122.979 120.200 0.095 0.000 2.208 343 E HA -0.124 4.226 4.350 0.000 0.000 0.193 343 E C 0.901 177.593 176.600 0.152 0.000 0.988 343 E CA 0.712 57.186 56.400 0.123 0.000 0.828 343 E CB 0.323 30.066 29.700 0.071 0.000 0.763 343 E HN 0.510 nan 8.360 nan 0.000 0.478 344 N N 0.290 119.051 118.700 0.102 0.000 2.188 344 N HA -0.154 4.586 4.740 0.000 0.000 0.184 344 N C 1.727 177.283 175.510 0.078 0.000 1.018 344 N CA 0.912 54.010 53.050 0.080 0.000 0.858 344 N CB 0.007 38.524 38.487 0.051 0.000 0.989 344 N HN 0.144 nan 8.380 nan 0.000 0.426 345 E N 0.141 120.393 120.200 0.086 0.000 2.077 345 E HA -0.233 4.117 4.350 0.000 0.000 0.193 345 E C 1.666 178.306 176.600 0.067 0.000 0.989 345 E CA 0.855 57.294 56.400 0.064 0.000 0.800 345 E CB -0.043 29.697 29.700 0.067 0.000 0.746 345 E HN 0.451 nan 8.360 nan 0.000 0.452 346 Y N 1.006 121.298 120.300 -0.013 0.000 2.181 346 Y HA -0.230 4.320 4.550 0.000 0.000 0.288 346 Y C 2.261 178.121 175.900 -0.067 0.000 1.146 346 Y CA 1.622 59.684 58.100 -0.064 0.000 1.164 346 Y CB 0.040 38.488 38.460 -0.020 0.000 0.982 346 Y HN 0.030 nan 8.280 nan 0.000 0.515 347 Q N 0.930 120.794 119.800 0.107 0.000 2.124 347 Q HA -0.052 4.288 4.340 0.000 0.000 0.202 347 Q C 1.358 177.317 176.000 -0.069 0.000 0.977 347 Q CA 0.926 56.738 55.803 0.016 0.000 0.850 347 Q CB -0.921 27.869 28.738 0.087 0.000 0.901 347 Q HN 0.516 nan 8.270 nan 0.000 0.429 351 R N 1.605 122.020 120.500 -0.143 0.000 2.280 351 R HA 0.490 4.830 4.340 0.000 0.000 0.195 351 R C 0.988 177.262 176.300 -0.043 0.000 0.935 351 R CA 0.562 56.608 56.100 -0.090 0.000 1.033 351 R CB 0.138 30.422 30.300 -0.026 0.000 0.964 351 R HN 0.422 nan 8.270 nan 0.000 0.489 352 A N 1.511 124.313 122.820 -0.031 0.000 2.555 352 A HA -0.018 4.302 4.320 0.000 0.000 0.233 352 A C -0.687 176.939 177.584 0.071 0.000 1.060 352 A CA 0.146 52.221 52.037 0.062 0.000 0.759 352 A CB 0.009 19.001 19.000 -0.013 0.000 0.995 352 A HN 0.239 nan 8.150 nan 0.000 0.506 353 H N 1.359 120.389 119.070 -0.068 0.000 2.620 353 H HA 0.214 4.770 4.556 0.000 0.000 0.313 353 H C 0.513 175.798 175.328 -0.073 0.000 1.075 353 H CA -0.385 55.626 56.048 -0.061 0.000 1.397 353 H CB 0.530 30.259 29.762 -0.056 0.000 1.446 353 H HN 0.685 nan 8.280 nan 0.000 0.493 354 N N 4.825 123.527 118.700 0.004 0.000 2.440 354 N HA -0.029 4.712 4.740 0.000 0.000 0.265 354 N C -1.603 173.871 175.510 -0.059 0.000 1.239 354 N CA -1.185 51.859 53.050 -0.010 0.000 0.909 354 N CB 0.887 39.394 38.487 0.034 0.000 1.066 354 N HN 0.454 nan 8.380 nan 0.000 0.474 355 P HA -0.010 nan 4.420 nan 0.000 0.240 355 P C 0.298 177.387 177.300 -0.351 0.000 1.190 355 P CA 0.702 63.605 63.100 -0.328 0.000 0.781 355 P CB 0.056 31.457 31.700 -0.497 0.000 0.931 356 Y N 0.861 121.175 120.300 0.023 0.000 2.578 356 Y HA 0.387 4.937 4.550 0.000 0.000 0.297 356 Y C 1.661 177.576 175.900 0.026 0.000 1.176 356 Y CA 0.731 58.846 58.100 0.024 0.000 1.315 356 Y CB -0.425 38.050 38.460 0.024 0.000 1.031 356 Y HN 0.040 nan 8.280 nan 0.000 0.524 357 G N 0.014 108.880 108.800 0.111 0.000 2.317 357 G HA2 0.030 3.990 3.960 0.000 0.000 0.445 357 G HA3 0.030 3.990 3.960 0.000 0.000 0.445 357 G C -0.952 173.987 174.900 0.066 0.000 1.486 357 G CA -0.423 44.729 45.100 0.086 0.000 0.991 357 G HN 0.179 nan 8.290 nan 0.000 0.660 358 D N -1.304 119.127 120.400 0.051 0.000 2.340 358 D HA 0.429 5.069 4.640 0.000 0.000 0.217 358 D C 1.635 177.961 176.300 0.045 0.000 1.081 358 D CA 0.856 54.881 54.000 0.042 0.000 0.842 358 D CB 0.397 41.217 40.800 0.034 0.000 0.934 358 D HN 2.046 nan 8.370 nan 0.000 0.511 359 G N 0.121 108.953 108.800 0.054 0.000 2.141 359 G HA2 -0.290 3.670 3.960 0.000 0.000 0.231 359 G HA3 -0.290 3.670 3.960 0.000 0.000 0.231 359 G C 0.332 175.260 174.900 0.048 0.000 0.984 359 G CA -0.049 45.087 45.100 0.060 0.000 0.660 359 G HN 0.417 nan 8.290 nan 0.000 0.525 360 Q N -0.627 119.191 119.800 0.030 0.000 2.318 360 Q HA 0.617 4.957 4.340 0.000 0.000 0.371 360 Q C 1.678 177.671 176.000 -0.011 0.000 0.896 360 Q CA 0.252 56.061 55.803 0.010 0.000 1.134 360 Q CB 0.921 29.666 28.738 0.010 0.000 1.329 360 Q HN 0.543 nan 8.270 nan 0.000 0.413 361 A N -0.459 122.352 122.820 -0.015 0.000 1.968 361 A HA -0.110 4.210 4.320 0.000 0.000 0.217 361 A C 1.927 179.446 177.584 -0.110 0.000 1.169 361 A CA 0.914 52.928 52.037 -0.038 0.000 0.638 361 A CB -0.365 18.625 19.000 -0.017 0.000 0.812 361 A HN 0.605 nan 8.150 nan 0.000 0.446 362 C N 0.115 119.340 119.300 -0.125 0.000 2.413 362 C HA -0.118 4.342 4.460 0.000 0.000 0.276 362 C C 3.416 178.288 174.990 -0.197 0.000 1.248 362 C CA 1.473 60.374 59.018 -0.194 0.000 1.742 362 C CB -1.261 26.375 27.740 -0.174 0.000 2.017 362 C HN 0.799 nan 8.230 nan 0.000 0.481 363 S N 1.459 117.082 115.700 -0.129 0.000 2.382 363 S HA -0.163 4.307 4.470 0.000 0.000 0.228 363 S C 1.872 176.402 174.600 -0.116 0.000 1.027 363 S CA 1.132 59.267 58.200 -0.108 0.000 0.991 363 S CB -0.504 62.658 63.200 -0.064 0.000 0.823 363 S HN 0.694 nan 8.310 nan 0.000 0.469 364 R N 0.625 121.062 120.500 -0.105 0.000 2.115 364 R HA 0.223 4.563 4.340 0.000 0.000 0.226 364 R C 2.300 178.500 176.300 -0.167 0.000 1.100 364 R CA 1.251 57.300 56.100 -0.085 0.000 0.980 364 R CB -0.585 29.707 30.300 -0.015 0.000 0.875 364 R HN 0.466 nan 8.270 nan 0.000 0.445 365 I N 1.350 121.741 120.570 -0.299 0.000 2.163 365 I HA -0.272 3.898 4.170 0.000 0.000 0.240 365 I C 2.374 178.204 176.117 -0.479 0.000 1.081 365 I CA 1.342 62.276 61.300 -0.611 0.000 1.353 365 I CB -0.372 37.072 38.000 -0.927 0.000 1.054 365 I HN 0.079 nan 8.210 nan 0.000 0.407 366 L N 0.160 121.167 121.223 -0.360 0.000 2.042 366 L HA -0.223 4.117 4.340 0.000 0.000 0.210 366 L C 2.704 179.493 176.870 -0.135 0.000 1.076 366 L CA 1.304 56.002 54.840 -0.237 0.000 0.749 366 L CB -0.847 41.128 42.059 -0.140 0.000 0.893 366 L HN 0.275 nan 8.230 nan 0.000 0.432 367 E N 0.489 120.592 120.200 -0.160 0.000 2.038 367 E HA -0.207 4.143 4.350 0.000 0.000 0.195 367 E C 2.325 178.817 176.600 -0.180 0.000 1.000 367 E CA 1.545 57.853 56.400 -0.154 0.000 0.803 367 E CB -0.372 29.262 29.700 -0.110 0.000 0.750 367 E HN 0.443 nan 8.360 nan 0.000 0.448 368 A N 1.025 123.694 122.820 -0.252 0.000 1.940 368 A HA -0.179 4.141 4.320 0.000 0.000 0.219 368 A C 2.443 179.881 177.584 -0.243 0.000 1.176 368 A CA 1.353 53.118 52.037 -0.454 0.000 0.631 368 A CB -0.765 17.710 19.000 -0.874 0.000 0.814 368 A HN 0.216 nan 8.150 nan 0.000 0.446 369 L N -0.921 120.214 121.223 -0.147 0.000 2.017 369 L HA -0.229 4.111 4.340 0.000 0.000 0.208 369 L C 2.622 179.524 176.870 0.052 0.000 1.073 369 L CA 1.957 56.765 54.840 -0.052 0.000 0.745 369 L CB -0.389 41.660 42.059 -0.016 0.000 0.894 369 L HN 0.372 nan 8.230 nan 0.000 0.432 370 K N -0.083 120.254 120.400 -0.105 0.000 2.057 370 K HA -0.111 4.209 4.320 0.000 0.000 0.206 370 K C 1.526 178.128 176.600 0.004 0.000 1.050 370 K CA 1.429 57.581 56.287 -0.224 0.000 0.935 370 K CB -0.260 31.806 32.500 -0.723 0.000 0.715 370 K HN 0.376 nan 8.250 nan 0.000 0.439 371 N N 0.754 119.446 118.700 -0.013 0.000 2.515 371 N HA 0.008 4.748 4.740 0.000 0.000 0.191 371 N C -0.434 175.147 175.510 0.118 0.000 1.182 371 N CA 0.048 53.128 53.050 0.049 0.000 0.879 371 N CB 0.175 38.678 38.487 0.027 0.000 0.984 371 N HN 0.207 nan 8.380 nan 0.000 0.453 372 N N 0.231 119.036 118.700 0.175 0.000 2.416 372 N HA 0.437 5.177 4.740 0.000 0.000 0.276 372 N C -0.859 174.831 175.510 0.300 0.000 1.261 372 N CA -0.453 52.746 53.050 0.249 0.000 0.790 372 N CB 2.334 41.036 38.487 0.357 0.000 1.554 372 N HN -0.082 nan 8.380 nan 0.000 0.481 373 R N 0.000 120.642 120.500 0.236 0.000 2.786 373 R HA 0.000 4.340 4.340 0.000 0.000 0.208 373 R CA 0.000 56.244 56.100 0.240 0.000 0.921 373 R CB 0.000 30.403 30.300 0.172 0.000 0.687 373 R HN 0.000 nan 8.270 nan 0.000 0.535