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 2p3y_1_B DATA FIRST_RESID 22 DATA SEQUENCE QETVVPSRVG DLKFESDFPT QETXKNXLNE XDFQRATQAY LWGIPASSIX DATA SEQUENCE EWLNVSRNDF KFEEGQXGFF NTLKQKQGII TANFTTPYVI GTWNLEKTGP DATA SEQUENCE LIINLPEAKX AGXXLDVHQR VLSDLSLLGP DKGKGGKYLI VPPGEKYKDL DATA SEQUENCE NPKGYYVIRP KTNVVYGGIR ILEPDVDRVV KQVVPNITTQ PYADGKLGRK DATA SEQUENCE IPVAQVPEID WTHIPKDGLE YWKTIHQIIQ ENPVEERDRF VXAQLKFLGI DATA SEQUENCE EKGKPFNPTE EQKKILLEAS KVGRAXAQSN DYTKRFTQPY WKGTNWKDAI DATA SEQUENCE SVSLDQRSEN YDELDERAAW FYEAITVSRG XKSTIPGFGQ RYLVTYQDSD DATA SEQUENCE GNWLSGEHTY KLHVPANVPA SNFWSTTVYD ENNRLXIIND AGSPDISSRK DATA SEQUENCE NLKVNSDGSI DVYYGPKPVK GYENNWVQTN PGEGWFTYFR FYGPTEKXFD DATA SEQUENCE KSWTXGDIEL V 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 22 Q HA 0.000 nan 4.340 nan 0.000 0.214 22 Q C 0.000 176.035 176.000 0.058 0.000 1.003 22 Q CA 0.000 55.827 55.803 0.040 0.000 1.022 22 Q CB 0.000 28.757 28.738 0.032 0.000 1.108 23 E N 0.760 120.992 120.200 0.054 0.000 2.222 23 E HA 0.608 4.957 4.350 -0.000 0.000 0.272 23 E C -1.270 175.379 176.600 0.081 0.000 0.982 23 E CA -0.208 56.235 56.400 0.072 0.000 0.842 23 E CB 1.829 31.557 29.700 0.046 0.000 1.144 23 E HN 0.448 nan 8.360 nan 0.000 0.397 24 T N 1.870 116.502 114.554 0.129 0.000 2.912 24 T HA 0.486 4.836 4.350 -0.000 0.000 0.299 24 T C -1.570 173.237 174.700 0.178 0.000 1.052 24 T CA -0.593 61.593 62.100 0.143 0.000 0.996 24 T CB 1.233 70.193 68.868 0.154 0.000 1.070 24 T HN 0.195 nan 8.240 nan 0.000 0.465 25 V N 4.538 124.527 119.914 0.124 0.000 2.540 25 V HA 0.684 4.803 4.120 -0.000 0.000 0.302 25 V C -0.560 175.604 176.094 0.116 0.000 1.035 25 V CA -0.718 61.639 62.300 0.096 0.000 0.873 25 V CB 1.899 33.743 31.823 0.035 0.000 0.992 25 V HN 0.775 nan 8.190 nan 0.000 0.428 26 V N 6.651 126.650 119.914 0.142 0.000 2.409 26 V HA 0.408 4.528 4.120 -0.000 0.000 0.290 26 V C -2.219 173.922 176.094 0.078 0.000 1.017 26 V CA -1.682 60.696 62.300 0.131 0.000 0.841 26 V CB 2.145 34.098 31.823 0.217 0.000 1.003 26 V HN 0.751 nan 8.190 nan 0.000 0.426 27 P HA 0.220 nan 4.420 nan 0.000 0.269 27 P C -0.412 176.906 177.300 0.030 0.000 1.209 27 P CA 0.316 63.432 63.100 0.027 0.000 0.776 27 P CB 1.564 33.275 31.700 0.018 0.000 0.876 28 S N 0.640 116.352 115.700 0.019 0.000 2.570 28 S HA 0.296 4.766 4.470 -0.000 0.000 0.270 28 S C 0.989 175.596 174.600 0.011 0.000 1.149 28 S CA -0.881 57.331 58.200 0.021 0.000 0.837 28 S CB 1.182 64.399 63.200 0.028 0.000 1.124 28 S HN 0.507 nan 8.310 nan 0.000 0.465 29 R N 1.021 121.529 120.500 0.014 0.000 2.316 29 R HA 0.059 4.398 4.340 -0.000 0.000 0.202 29 R C 1.051 177.356 176.300 0.010 0.000 1.029 29 R CA 1.536 57.643 56.100 0.011 0.000 1.018 29 R CB -0.808 29.501 30.300 0.015 0.000 0.888 29 R HN 0.424 nan 8.270 nan 0.000 0.471 30 V N -3.146 116.773 119.914 0.009 0.000 3.319 30 V HA 0.551 4.670 4.120 -0.000 0.000 0.317 30 V C 0.477 176.562 176.094 -0.015 0.000 1.411 30 V CA -0.041 62.261 62.300 0.003 0.000 1.112 30 V CB -0.058 31.775 31.823 0.017 0.000 1.031 30 V HN 0.529 nan 8.190 nan 0.000 0.448 31 G N 0.016 108.807 108.800 -0.015 0.000 2.497 31 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.686 31 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.686 31 G C -1.215 173.670 174.900 -0.026 0.000 1.288 31 G CA -0.452 44.633 45.100 -0.026 0.000 0.899 31 G HN 0.306 nan 8.290 nan 0.000 0.608 32 D N 0.275 120.655 120.400 -0.034 0.000 2.425 32 D HA 0.324 4.963 4.640 -0.000 0.000 0.247 32 D C 0.694 176.946 176.300 -0.078 0.000 1.147 32 D CA 0.519 54.496 54.000 -0.037 0.000 0.879 32 D CB 0.936 41.714 40.800 -0.037 0.000 1.179 32 D HN 0.427 nan 8.370 nan 0.000 0.456 33 L N 3.054 124.229 121.223 -0.079 0.000 2.262 33 L HA 0.294 4.633 4.340 -0.000 0.000 0.288 33 L C 0.665 177.281 176.870 -0.423 0.000 1.035 33 L CA -0.528 54.175 54.840 -0.228 0.000 0.820 33 L CB 0.658 42.687 42.059 -0.051 0.000 1.204 33 L HN -0.007 nan 8.230 nan 0.000 0.424 34 K N 3.561 123.631 120.400 -0.550 0.000 2.138 34 K HA 0.685 5.005 4.320 -0.000 0.000 0.263 34 K C -1.214 174.934 176.600 -0.754 0.000 0.965 34 K CA -0.427 55.591 56.287 -0.449 0.000 0.868 34 K CB 1.672 34.046 32.500 -0.209 0.000 1.083 34 K HN 0.178 nan 8.250 nan 0.000 0.443 35 F N 0.737 120.699 119.950 0.021 0.000 2.576 35 F HA 0.303 4.830 4.527 -0.000 0.000 0.313 35 F C -0.164 175.662 175.800 0.044 0.000 1.078 35 F CA -0.967 57.055 58.000 0.037 0.000 0.921 35 F CB 2.116 41.130 39.000 0.023 0.000 1.232 35 F HN 0.370 nan 8.300 nan 0.000 0.459 36 E N 0.433 120.781 120.200 0.247 0.000 2.216 36 E HA 0.496 4.846 4.350 -0.000 0.000 0.260 36 E C -0.513 176.216 176.600 0.214 0.000 0.880 36 E CA -0.529 55.974 56.400 0.172 0.000 0.765 36 E CB 1.393 31.160 29.700 0.112 0.000 1.174 36 E HN 0.535 nan 8.360 nan 0.000 0.417 37 S N 4.977 120.770 115.700 0.156 0.000 3.631 37 S HA -0.216 4.253 4.470 -0.000 0.000 0.366 37 S C 0.130 174.802 174.600 0.119 0.000 0.993 37 S CA 0.912 59.197 58.200 0.142 0.000 1.167 37 S CB -1.347 61.968 63.200 0.191 0.000 0.909 37 S HN 0.858 nan 8.310 nan 0.000 0.478 38 D N -2.592 117.850 120.400 0.071 0.000 2.593 38 D HA -0.197 4.443 4.640 -0.000 0.000 0.176 38 D C 0.315 176.631 176.300 0.027 0.000 1.580 38 D CA 1.971 55.938 54.000 -0.054 0.000 1.831 38 D CB -1.409 39.269 40.800 -0.202 0.000 1.384 38 D HN 0.571 nan 8.370 nan 0.000 0.479 39 F N 2.957 122.977 119.950 0.117 0.000 2.496 39 F HA 0.242 4.768 4.527 -0.000 0.000 0.344 39 F C -1.329 174.631 175.800 0.267 0.000 1.155 39 F CA -0.945 57.143 58.000 0.146 0.000 1.302 39 F CB 0.057 39.103 39.000 0.077 0.000 1.159 39 F HN -0.165 nan 8.300 nan 0.000 0.595 40 P HA 0.099 nan 4.420 nan 0.000 0.278 40 P C -0.498 176.843 177.300 0.069 0.000 1.238 40 P CA -0.414 62.811 63.100 0.207 0.000 0.794 40 P CB 0.823 32.609 31.700 0.143 0.000 0.955 41 T N -0.146 114.364 114.554 -0.073 0.000 2.795 41 T HA -0.002 4.347 4.350 -0.000 0.000 0.314 41 T C 1.544 176.211 174.700 -0.055 0.000 1.069 41 T CA -0.253 61.817 62.100 -0.050 0.000 1.071 41 T CB 0.183 69.000 68.868 -0.084 0.000 0.988 41 T HN 0.329 nan 8.240 nan 0.000 0.543 42 Q N 0.476 120.247 119.800 -0.049 0.000 2.096 42 Q HA -0.169 4.171 4.340 -0.000 0.000 0.204 42 Q C 2.179 178.145 176.000 -0.057 0.000 0.982 42 Q CA 2.037 57.809 55.803 -0.051 0.000 0.850 42 Q CB -0.381 28.327 28.738 -0.050 0.000 0.901 42 Q HN 0.982 nan 8.270 nan 0.000 0.422 43 E N 0.127 120.289 120.200 -0.064 0.000 2.106 43 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 43 E C 0.261 176.811 176.600 -0.082 0.000 0.984 43 E CA 0.673 57.033 56.400 -0.067 0.000 0.806 43 E CB 0.256 29.916 29.700 -0.066 0.000 0.750 43 E HN 0.198 nan 8.360 nan 0.000 0.458 50 N N 1.503 120.196 118.700 -0.012 0.000 2.142 50 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 50 N C 0.818 176.364 175.510 0.059 0.000 1.023 50 N CA 1.340 54.396 53.050 0.010 0.000 0.852 50 N CB 0.354 38.831 38.487 -0.016 0.000 0.998 50 N HN 0.294 nan 8.380 nan 0.000 0.424 54 F N 2.752 122.686 119.950 -0.026 0.000 2.102 54 F HA -0.067 4.460 4.527 -0.000 0.000 0.298 54 F C 2.288 178.087 175.800 -0.002 0.000 1.105 54 F CA 2.051 60.037 58.000 -0.024 0.000 1.239 54 F CB -0.185 38.802 39.000 -0.021 0.000 0.991 54 F HN -0.121 nan 8.300 nan 0.000 0.474 55 Q N 0.069 119.753 119.800 -0.195 0.000 2.096 55 Q HA -0.216 4.124 4.340 -0.000 0.000 0.204 55 Q C 2.348 178.229 176.000 -0.198 0.000 0.982 55 Q CA 1.914 57.550 55.803 -0.279 0.000 0.850 55 Q CB -0.333 28.363 28.738 -0.071 0.000 0.901 55 Q HN 0.463 nan 8.270 nan 0.000 0.422 56 R N 0.295 120.736 120.500 -0.099 0.000 2.081 56 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 56 R C 2.319 178.601 176.300 -0.029 0.000 1.131 56 R CA 1.236 57.306 56.100 -0.049 0.000 0.960 56 R CB -0.381 29.907 30.300 -0.020 0.000 0.856 56 R HN 0.222 nan 8.270 nan 0.000 0.436 57 A N 0.299 123.067 122.820 -0.085 0.000 1.898 57 A HA -0.136 4.183 4.320 -0.000 0.000 0.216 57 A C 2.151 179.833 177.584 0.164 0.000 1.181 57 A CA 1.867 53.867 52.037 -0.062 0.000 0.620 57 A CB -0.761 18.084 19.000 -0.258 0.000 0.819 57 A HN 0.278 nan 8.150 nan 0.000 0.442 58 T N -0.017 114.476 114.554 -0.103 0.000 2.746 58 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 58 T C 2.034 176.784 174.700 0.084 0.000 1.039 58 T CA 1.529 63.574 62.100 -0.092 0.000 1.142 58 T CB -0.218 68.381 68.868 -0.449 0.000 0.866 58 T HN 0.421 nan 8.240 nan 0.000 0.444 59 Q N 0.659 120.488 119.800 0.048 0.000 2.172 59 Q HA 0.165 4.504 4.340 -0.000 0.000 0.200 59 Q C 2.615 178.762 176.000 0.245 0.000 0.964 59 Q CA 1.178 57.048 55.803 0.112 0.000 0.855 59 Q CB -0.597 28.170 28.738 0.048 0.000 0.918 59 Q HN 0.585 nan 8.270 nan 0.000 0.444 60 A N -0.231 122.773 122.820 0.307 0.000 1.968 60 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 60 A C 1.947 179.903 177.584 0.620 0.000 1.169 60 A CA 0.927 53.232 52.037 0.447 0.000 0.638 60 A CB -0.710 18.548 19.000 0.430 0.000 0.812 60 A HN 0.401 nan 8.150 nan 0.000 0.446 61 Y N 0.701 121.269 120.300 0.446 0.000 2.128 61 Y HA -0.218 4.332 4.550 -0.000 0.000 0.284 61 Y C 1.920 177.915 175.900 0.160 0.000 1.154 61 Y CA 2.073 60.285 58.100 0.187 0.000 1.149 61 Y CB -0.239 38.223 38.460 0.003 0.000 0.976 61 Y HN 0.233 nan 8.280 nan 0.000 0.505 62 L N -1.400 120.025 121.223 0.337 0.000 2.056 62 L HA -0.212 4.128 4.340 -0.000 0.000 0.207 62 L C 2.343 179.331 176.870 0.198 0.000 1.078 62 L CA 1.682 56.650 54.840 0.214 0.000 0.749 62 L CB -0.931 41.245 42.059 0.195 0.000 0.901 62 L HN 0.509 nan 8.230 nan 0.000 0.433 63 W N 1.220 122.577 121.300 0.094 0.000 2.342 63 W HA -0.161 4.499 4.660 -0.001 0.000 0.297 63 W C 2.013 178.575 176.519 0.071 0.000 1.213 63 W CA 1.471 58.863 57.345 0.079 0.000 1.251 63 W CB -0.290 29.225 29.460 0.091 0.000 1.136 63 W HN 0.040 nan 8.180 nan 0.000 0.526 64 G N 0.179 109.036 108.800 0.095 0.000 3.088 64 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.212 64 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.212 64 G C 1.228 175.999 174.900 -0.216 0.000 1.173 64 G CA 0.297 45.254 45.100 -0.240 0.000 0.779 64 G HN 0.348 nan 8.290 nan 0.000 0.540 65 I N 1.276 121.770 120.570 -0.127 0.000 2.127 65 I HA -0.129 4.041 4.170 -0.000 0.000 0.241 65 I C -0.024 176.024 176.117 -0.114 0.000 1.075 65 I CA 1.226 62.481 61.300 -0.076 0.000 1.334 65 I CB -0.682 37.333 38.000 0.026 0.000 1.040 65 I HN 0.104 nan 8.210 nan 0.000 0.405 66 P HA -0.189 nan 4.420 nan 0.000 0.214 66 P C 1.461 178.531 177.300 -0.382 0.000 1.163 66 P CA 1.971 64.883 63.100 -0.313 0.000 0.883 66 P CB -0.056 31.402 31.700 -0.403 0.000 0.788 67 A N -0.771 121.809 122.820 -0.401 0.000 1.933 67 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 67 A C 2.331 179.707 177.584 -0.348 0.000 1.175 67 A CA 2.044 53.800 52.037 -0.468 0.000 0.628 67 A CB -1.568 17.062 19.000 -0.617 0.000 0.814 67 A HN 0.116 nan 8.150 nan 0.000 0.444 68 S N -0.397 115.110 115.700 -0.321 0.000 2.382 68 S HA -0.154 4.315 4.470 -0.000 0.000 0.228 68 S C 2.306 176.806 174.600 -0.167 0.000 1.027 68 S CA 1.474 59.494 58.200 -0.300 0.000 0.991 68 S CB -0.345 62.638 63.200 -0.360 0.000 0.823 68 S HN 0.713 nan 8.310 nan 0.000 0.469 69 S N 0.588 116.216 115.700 -0.120 0.000 2.368 69 S HA -0.018 4.451 4.470 -0.000 0.000 0.224 69 S C 0.959 175.614 174.600 0.091 0.000 1.029 69 S CA 0.554 58.775 58.200 0.035 0.000 0.988 69 S CB -0.335 62.887 63.200 0.037 0.000 0.838 69 S HN 0.189 nan 8.310 nan 0.000 0.462 73 W N 2.393 123.722 121.300 0.049 0.000 2.381 73 W HA -0.009 4.651 4.660 -0.000 0.000 0.301 73 W C 1.933 178.433 176.519 -0.032 0.000 1.205 73 W CA 1.246 58.629 57.345 0.063 0.000 1.285 73 W CB -0.423 29.047 29.460 0.017 0.000 1.133 73 W HN 0.148 nan 8.180 nan 0.000 0.521 74 L N 1.581 122.946 121.223 0.237 0.000 2.083 74 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 74 L C 1.837 178.743 176.870 0.060 0.000 1.083 74 L CA 2.226 57.132 54.840 0.111 0.000 0.752 74 L CB -1.432 40.652 42.059 0.042 0.000 0.899 74 L HN -0.022 nan 8.230 nan 0.000 0.433 75 N N -1.395 117.329 118.700 0.040 0.000 2.166 75 N HA -0.172 4.568 4.740 -0.000 0.000 0.186 75 N C 1.766 177.235 175.510 -0.068 0.000 1.019 75 N CA 1.312 54.360 53.050 -0.005 0.000 0.856 75 N CB -0.026 38.459 38.487 -0.004 0.000 0.993 75 N HN 0.236 nan 8.380 nan 0.000 0.426 76 V N 0.117 119.964 119.914 -0.111 0.000 2.358 76 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 76 V C 2.385 178.120 176.094 -0.597 0.000 1.047 76 V CA 1.592 63.672 62.300 -0.368 0.000 1.035 76 V CB -0.512 31.037 31.823 -0.456 0.000 0.658 76 V HN 0.322 nan 8.190 nan 0.000 0.452 77 S N -0.396 115.093 115.700 -0.350 0.000 2.356 77 S HA -0.263 4.206 4.470 -0.000 0.000 0.223 77 S C 2.247 176.787 174.600 -0.100 0.000 1.032 77 S CA 2.029 60.099 58.200 -0.217 0.000 1.005 77 S CB -0.295 62.979 63.200 0.122 0.000 0.867 77 S HN 0.523 nan 8.310 nan 0.000 0.449 78 R N 0.349 120.835 120.500 -0.024 0.000 2.075 78 R HA 0.035 4.375 4.340 -0.000 0.000 0.232 78 R C 1.453 177.751 176.300 -0.004 0.000 1.126 78 R CA 1.684 57.798 56.100 0.023 0.000 0.963 78 R CB -0.160 30.163 30.300 0.038 0.000 0.858 78 R HN 0.458 nan 8.270 nan 0.000 0.435 79 N N -0.452 118.220 118.700 -0.048 0.000 2.348 79 N HA -0.013 4.727 4.740 -0.000 0.000 0.183 79 N C 0.302 175.785 175.510 -0.045 0.000 1.094 79 N CA 0.500 53.531 53.050 -0.031 0.000 0.885 79 N CB 0.517 38.993 38.487 -0.017 0.000 1.065 79 N HN 0.214 nan 8.380 nan 0.000 0.472 80 D N 0.008 120.335 120.400 -0.122 0.000 2.566 80 D HA 0.102 4.741 4.640 -0.000 0.000 0.253 80 D C 1.450 177.762 176.300 0.021 0.000 0.992 80 D CA 0.373 54.325 54.000 -0.079 0.000 0.940 80 D CB -0.254 40.458 40.800 -0.148 0.000 1.095 80 D HN 0.035 nan 8.370 nan 0.000 0.480 81 F N 1.180 120.967 119.950 -0.273 0.000 2.293 81 F HA 0.153 4.679 4.527 -0.001 0.000 0.297 81 F C 1.071 176.699 175.800 -0.288 0.000 1.089 81 F CA 0.323 58.039 58.000 -0.473 0.000 1.377 81 F CB -0.517 37.747 39.000 -1.227 0.000 1.051 81 F HN -0.134 nan 8.300 nan 0.000 0.511 82 K N -0.283 120.118 120.400 0.001 0.000 3.117 82 K HA -0.202 4.118 4.320 -0.000 0.000 0.269 82 K C -0.553 176.181 176.600 0.224 0.000 1.098 82 K CA -0.004 56.334 56.287 0.084 0.000 0.785 82 K CB -2.002 30.549 32.500 0.085 0.000 1.242 82 K HN 0.029 nan 8.250 nan 0.000 0.491 83 F N 1.715 121.737 119.950 0.121 0.000 2.444 83 F HA 0.104 4.631 4.527 -0.001 0.000 0.331 83 F C 1.556 177.383 175.800 0.046 0.000 1.167 83 F CA -1.083 56.962 58.000 0.075 0.000 1.262 83 F CB 0.349 39.407 39.000 0.096 0.000 1.196 83 F HN 0.104 nan 8.300 nan 0.000 0.583 84 E N 0.875 121.193 120.200 0.196 0.000 2.398 84 E HA -0.013 4.337 4.350 -0.000 0.000 0.263 84 E C -0.629 176.023 176.600 0.086 0.000 1.046 84 E CA -0.582 55.872 56.400 0.091 0.000 0.908 84 E CB 0.578 30.285 29.700 0.013 0.000 0.963 84 E HN 0.494 nan 8.360 nan 0.000 0.431 85 E N 2.119 122.359 120.200 0.066 0.000 2.406 85 E HA 0.139 4.489 4.350 -0.000 0.000 0.258 85 E C 0.446 177.031 176.600 -0.026 0.000 1.043 85 E CA 1.522 57.968 56.400 0.077 0.000 0.929 85 E CB 0.061 29.808 29.700 0.078 0.000 0.969 85 E HN 0.730 nan 8.360 nan 0.000 0.462 86 G N 3.284 112.050 108.800 -0.057 0.000 2.218 86 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.216 86 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.216 86 G C 0.376 175.027 174.900 -0.414 0.000 0.994 86 G CA 0.196 45.004 45.100 -0.487 0.000 0.637 86 G HN 0.639 nan 8.290 nan 0.000 0.505 90 F N 1.579 121.325 119.950 -0.340 0.000 2.361 90 F HA 0.742 5.269 4.527 -0.000 0.000 0.364 90 F C -1.091 174.565 175.800 -0.241 0.000 1.117 90 F CA -2.569 55.329 58.000 -0.170 0.000 1.071 90 F CB 0.779 39.708 39.000 -0.117 0.000 1.188 90 F HN 0.236 nan 8.300 nan 0.000 0.464 91 F N 6.502 126.519 119.950 0.112 0.000 2.309 91 F HA 0.262 4.788 4.527 -0.000 0.000 0.366 91 F C 0.924 176.604 175.800 -0.200 0.000 1.104 91 F CA -0.325 57.705 58.000 0.050 0.000 1.179 91 F CB 0.470 39.707 39.000 0.396 0.000 1.437 91 F HN 0.535 nan 8.300 nan 0.000 0.528 92 N N 0.548 118.997 118.700 -0.418 0.000 2.591 92 N HA -0.031 4.709 4.740 -0.000 0.000 0.200 92 N C 0.863 176.244 175.510 -0.215 0.000 1.040 92 N CA 0.749 53.475 53.050 -0.541 0.000 0.911 92 N CB 0.238 38.076 38.487 -1.081 0.000 1.259 92 N HN 0.422 nan 8.380 nan 0.000 0.438 93 T N -1.146 113.326 114.554 -0.137 0.000 2.788 93 T HA 0.133 4.483 4.350 -0.000 0.000 0.287 93 T C 1.609 176.318 174.700 0.015 0.000 1.007 93 T CA -0.529 61.534 62.100 -0.062 0.000 1.005 93 T CB 0.682 69.530 68.868 -0.033 0.000 1.012 93 T HN 0.174 nan 8.240 nan 0.000 0.530 94 L N 0.802 122.033 121.223 0.013 0.000 2.017 94 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 94 L C 2.854 179.791 176.870 0.111 0.000 1.073 94 L CA 1.719 56.602 54.840 0.072 0.000 0.745 94 L CB -0.439 41.679 42.059 0.098 0.000 0.894 94 L HN 0.839 nan 8.230 nan 0.000 0.432 95 K N -0.247 120.211 120.400 0.096 0.000 2.097 95 K HA -0.239 4.081 4.320 -0.000 0.000 0.206 95 K C 1.685 178.415 176.600 0.216 0.000 1.049 95 K CA 1.592 57.949 56.287 0.116 0.000 0.933 95 K CB -0.689 31.866 32.500 0.091 0.000 0.717 95 K HN 0.535 nan 8.250 nan 0.000 0.442 96 Q N 0.846 120.797 119.800 0.252 0.000 2.119 96 Q HA -0.033 4.306 4.340 -0.000 0.000 0.201 96 Q C 1.767 178.186 176.000 0.699 0.000 0.972 96 Q CA 1.511 57.589 55.803 0.458 0.000 0.847 96 Q CB -0.024 28.883 28.738 0.282 0.000 0.903 96 Q HN 0.431 nan 8.270 nan 0.000 0.433 97 K N 0.011 120.676 120.400 0.441 0.000 2.400 97 K HA -0.073 4.247 4.320 -0.000 0.000 0.194 97 K C 1.808 178.510 176.600 0.171 0.000 1.033 97 K CA 0.203 56.725 56.287 0.391 0.000 1.021 97 K CB 0.217 32.936 32.500 0.365 0.000 0.808 97 K HN -0.009 nan 8.250 nan 0.000 0.505 98 Q N 1.029 120.879 119.800 0.083 0.000 2.197 98 Q HA -0.127 4.213 4.340 -0.000 0.000 0.207 98 Q C 1.677 177.479 176.000 -0.329 0.000 0.984 98 Q CA 1.933 57.692 55.803 -0.074 0.000 0.869 98 Q CB -0.485 28.214 28.738 -0.066 0.000 0.906 98 Q HN 0.351 nan 8.270 nan 0.000 0.426 99 G N -0.731 107.634 108.800 -0.724 0.000 2.920 99 G HA2 0.118 4.078 3.960 -0.000 0.000 0.208 99 G HA3 0.118 4.078 3.960 -0.000 0.000 0.208 99 G C 0.180 174.409 174.900 -1.119 0.000 1.159 99 G CA -0.273 44.010 45.100 -1.361 0.000 0.784 99 G HN 0.307 nan 8.290 nan 0.000 0.535 100 I N 1.442 121.683 120.570 -0.548 0.000 2.352 100 I HA 0.208 4.378 4.170 -0.000 0.000 0.290 100 I C 0.346 176.380 176.117 -0.139 0.000 1.036 100 I CA -0.606 60.553 61.300 -0.236 0.000 1.336 100 I CB 1.644 39.622 38.000 -0.036 0.000 1.407 100 I HN -0.046 nan 8.210 nan 0.000 0.497 101 I N 7.364 127.870 120.570 -0.107 0.000 2.752 101 I HA -0.146 4.024 4.170 -0.000 0.000 0.289 101 I C 0.988 177.022 176.117 -0.139 0.000 1.197 101 I CA 0.554 61.735 61.300 -0.199 0.000 1.432 101 I CB 0.440 38.297 38.000 -0.238 0.000 1.359 101 I HN 0.965 nan 8.210 nan 0.000 0.571 102 T N 3.479 117.842 114.554 -0.319 0.000 3.622 102 T HA -0.244 4.106 4.350 -0.000 0.000 0.380 102 T C 0.356 175.063 174.700 0.011 0.000 0.764 102 T CA 0.250 61.951 62.100 -0.665 0.000 1.908 102 T CB -2.067 66.351 68.868 -0.750 0.000 1.771 102 T HN 1.007 nan 8.240 nan 0.000 0.706 103 A N 0.850 123.808 122.820 0.229 0.000 2.466 103 A HA 0.465 4.785 4.320 -0.000 0.000 0.238 103 A C 0.853 178.786 177.584 0.582 0.000 1.074 103 A CA -0.083 52.214 52.037 0.434 0.000 0.774 103 A CB 0.223 19.467 19.000 0.406 0.000 1.015 103 A HN 0.774 nan 8.150 nan 0.000 0.498 104 N N 0.596 119.682 118.700 0.644 0.000 2.514 104 N HA 0.092 4.832 4.740 -0.000 0.000 0.277 104 N C 0.220 175.959 175.510 0.382 0.000 1.126 104 N CA -0.208 53.150 53.050 0.514 0.000 0.978 104 N CB 0.626 39.386 38.487 0.455 0.000 1.106 104 N HN 0.559 nan 8.380 nan 0.000 0.461 105 F N 2.746 122.810 119.950 0.190 0.000 2.293 105 F HA -0.018 4.509 4.527 -0.000 0.000 0.297 105 F C 2.175 177.995 175.800 0.032 0.000 1.089 105 F CA 1.510 59.563 58.000 0.089 0.000 1.377 105 F CB -0.053 38.967 39.000 0.033 0.000 1.051 105 F HN 0.653 nan 8.300 nan 0.000 0.511 106 T N -3.804 110.730 114.554 -0.035 0.000 3.014 106 T HA 0.119 4.469 4.350 -0.000 0.000 0.250 106 T C 0.986 175.582 174.700 -0.174 0.000 1.060 106 T CA 0.460 62.445 62.100 -0.192 0.000 1.040 106 T CB -0.482 68.327 68.868 -0.099 0.000 0.971 106 T HN 0.094 nan 8.240 nan 0.000 0.497 107 T N 3.490 117.958 114.554 -0.143 0.000 2.829 107 T HA 0.552 4.902 4.350 -0.000 0.000 0.282 107 T C -2.941 171.535 174.700 -0.374 0.000 0.990 107 T CA -2.064 59.918 62.100 -0.197 0.000 1.028 107 T CB 1.123 69.916 68.868 -0.126 0.000 0.951 107 T HN 0.025 nan 8.240 nan 0.000 0.460 108 P HA 0.376 nan 4.420 nan 0.000 0.281 108 P C -1.407 175.894 177.300 0.001 0.000 1.249 108 P CA -0.317 62.744 63.100 -0.065 0.000 0.810 108 P CB 0.433 32.240 31.700 0.178 0.000 1.008 109 Y N -0.505 120.014 120.300 0.365 0.000 2.485 109 Y HA 0.532 5.082 4.550 -0.001 0.000 0.345 109 Y C -0.146 176.068 175.900 0.524 0.000 0.998 109 Y CA -0.943 57.403 58.100 0.410 0.000 1.059 109 Y CB 1.626 40.340 38.460 0.422 0.000 1.234 109 Y HN -0.033 nan 8.280 nan 0.000 0.461 110 V N 5.137 125.380 119.914 0.549 0.000 2.376 110 V HA 0.504 4.623 4.120 -0.000 0.000 0.287 110 V C -0.500 175.749 176.094 0.258 0.000 1.015 110 V CA -0.635 61.895 62.300 0.382 0.000 0.834 110 V CB 1.010 32.934 31.823 0.169 0.000 1.001 110 V HN 0.602 nan 8.190 nan 0.000 0.428 111 I N 3.414 124.154 120.570 0.284 0.000 2.730 111 I HA 0.879 5.049 4.170 -0.000 0.000 0.298 111 I C 0.274 176.349 176.117 -0.069 0.000 1.089 111 I CA -0.519 60.756 61.300 -0.042 0.000 1.041 111 I CB 2.647 40.551 38.000 -0.161 0.000 1.235 111 I HN 0.703 nan 8.210 nan 0.000 0.423 112 G N 1.504 110.108 108.800 -0.327 0.000 2.718 112 G HA2 0.614 4.574 3.960 -0.000 0.000 0.295 112 G HA3 0.614 4.574 3.960 -0.000 0.000 0.295 112 G C -1.676 173.121 174.900 -0.171 0.000 1.421 112 G CA -0.404 44.645 45.100 -0.085 0.000 0.902 112 G HN 0.498 nan 8.290 nan 0.000 0.501 113 T N -0.220 114.356 114.554 0.036 0.000 2.916 113 T HA 0.783 5.133 4.350 -0.000 0.000 0.305 113 T C -1.741 173.099 174.700 0.234 0.000 1.119 113 T CA -0.430 61.631 62.100 -0.065 0.000 1.008 113 T CB 1.106 69.880 68.868 -0.158 0.000 1.129 113 T HN 1.472 nan 8.240 nan 0.000 0.480 114 W N 3.018 124.278 121.300 -0.068 0.000 2.989 114 W HA 0.616 5.276 4.660 -0.000 0.000 0.344 114 W C -1.820 174.675 176.519 -0.040 0.000 1.233 114 W CA -0.875 56.446 57.345 -0.040 0.000 1.187 114 W CB 0.586 30.024 29.460 -0.036 0.000 1.443 114 W HN 0.582 nan 8.180 nan 0.000 0.573 115 N N 1.948 120.756 118.700 0.179 0.000 2.437 115 N HA 0.235 4.975 4.740 -0.000 0.000 0.259 115 N C 0.300 175.926 175.510 0.194 0.000 0.983 115 N CA -0.370 52.719 53.050 0.066 0.000 0.937 115 N CB 1.430 39.951 38.487 0.057 0.000 1.122 115 N HN 0.791 nan 8.380 nan 0.000 0.499 116 L N 1.849 123.139 121.223 0.112 0.000 2.191 116 L HA -0.074 4.265 4.340 -0.000 0.000 0.212 116 L C 2.249 179.186 176.870 0.112 0.000 1.103 116 L CA 0.879 55.817 54.840 0.164 0.000 0.769 116 L CB -0.085 42.017 42.059 0.072 0.000 0.908 116 L HN 0.608 nan 8.230 nan 0.000 0.438 117 E N 0.908 121.160 120.200 0.087 0.000 2.208 117 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 117 E C 1.848 178.505 176.600 0.094 0.000 0.988 117 E CA 1.138 57.594 56.400 0.093 0.000 0.828 117 E CB 0.250 29.989 29.700 0.066 0.000 0.763 117 E HN 0.491 nan 8.360 nan 0.000 0.478 118 K N -0.403 120.055 120.400 0.096 0.000 2.098 118 K HA -0.018 4.302 4.320 -0.000 0.000 0.203 118 K C 2.259 178.908 176.600 0.083 0.000 1.051 118 K CA 1.506 57.845 56.287 0.087 0.000 0.957 118 K CB 0.017 32.570 32.500 0.088 0.000 0.738 118 K HN 0.166 nan 8.250 nan 0.000 0.447 119 T N -1.859 112.757 114.554 0.103 0.000 3.035 119 T HA 0.203 4.552 4.350 -0.000 0.000 0.259 119 T C 1.075 175.790 174.700 0.025 0.000 1.078 119 T CA 0.340 62.469 62.100 0.047 0.000 1.132 119 T CB -0.042 68.833 68.868 0.012 0.000 0.900 119 T HN 0.340 nan 8.240 nan 0.000 0.480 120 G N 1.936 110.760 108.800 0.040 0.000 2.760 120 G HA2 -0.039 3.920 3.960 -0.000 0.000 0.246 120 G HA3 -0.039 3.920 3.960 -0.000 0.000 0.246 120 G C -2.982 171.843 174.900 -0.126 0.000 1.359 120 G CA -0.815 44.269 45.100 -0.027 0.000 0.861 120 G HN 0.439 nan 8.290 nan 0.000 0.541 121 P HA 0.383 nan 4.420 nan 0.000 0.261 121 P C -0.240 176.995 177.300 -0.109 0.000 1.183 121 P CA 0.086 63.025 63.100 -0.269 0.000 0.761 121 P CB 0.705 32.180 31.700 -0.376 0.000 0.785 122 L N 5.297 126.477 121.223 -0.072 0.000 2.365 122 L HA 0.511 4.851 4.340 -0.000 0.000 0.273 122 L C -0.788 176.048 176.870 -0.057 0.000 1.000 122 L CA -0.595 54.189 54.840 -0.094 0.000 0.819 122 L CB 1.345 43.272 42.059 -0.220 0.000 1.284 122 L HN 0.237 nan 8.230 nan 0.000 0.418 123 I N 5.120 125.661 120.570 -0.049 0.000 2.428 123 I HA 0.389 4.559 4.170 -0.000 0.000 0.296 123 I C -0.505 175.627 176.117 0.026 0.000 0.985 123 I CA -0.428 60.894 61.300 0.037 0.000 1.260 123 I CB 1.497 39.566 38.000 0.115 0.000 1.389 123 I HN 0.439 nan 8.210 nan 0.000 0.484 124 I N 5.213 125.860 120.570 0.129 0.000 2.382 124 I HA 0.242 4.412 4.170 -0.000 0.000 0.285 124 I C -0.666 175.558 176.117 0.178 0.000 1.007 124 I CA -0.394 60.967 61.300 0.101 0.000 1.142 124 I CB 0.910 38.980 38.000 0.117 0.000 1.289 124 I HN 0.555 nan 8.210 nan 0.000 0.453 125 N N 7.618 126.375 118.700 0.095 0.000 2.437 125 N HA 0.436 5.176 4.740 -0.000 0.000 0.243 125 N C -1.029 174.532 175.510 0.086 0.000 1.041 125 N CA -0.355 52.754 53.050 0.098 0.000 0.940 125 N CB 0.941 39.454 38.487 0.043 0.000 1.133 125 N HN 0.401 nan 8.380 nan 0.000 0.506 126 L N 4.038 125.348 121.223 0.144 0.000 2.295 126 L HA 0.591 4.931 4.340 -0.000 0.000 0.285 126 L C -1.912 175.010 176.870 0.087 0.000 1.035 126 L CA -1.870 53.039 54.840 0.115 0.000 0.806 126 L CB 1.529 43.695 42.059 0.178 0.000 1.214 126 L HN 0.321 nan 8.230 nan 0.000 0.426 127 P HA 0.113 nan 4.420 nan 0.000 0.281 127 P C -1.020 176.304 177.300 0.041 0.000 1.281 127 P CA -0.678 62.439 63.100 0.028 0.000 0.811 127 P CB 0.939 32.639 31.700 -0.001 0.000 1.154 128 E N 0.109 120.327 120.200 0.030 0.000 2.166 128 E HA 0.443 4.792 4.350 -0.000 0.000 0.279 128 E C -1.009 175.607 176.600 0.026 0.000 1.095 128 E CA -0.332 56.089 56.400 0.035 0.000 0.888 128 E CB -0.188 29.528 29.700 0.026 0.000 1.041 128 E HN 0.526 nan 8.360 nan 0.000 0.414 129 A N 4.587 127.429 122.820 0.036 0.000 2.601 129 A HA 0.414 4.734 4.320 -0.000 0.000 0.291 129 A C -1.079 176.530 177.584 0.042 0.000 1.075 129 A CA -0.935 51.118 52.037 0.028 0.000 0.671 129 A CB 1.185 20.193 19.000 0.012 0.000 1.277 129 A HN 0.579 nan 8.150 nan 0.000 0.417 137 D N 0.108 120.417 120.400 -0.151 0.000 2.506 137 D HA 0.202 4.842 4.640 -0.000 0.000 0.272 137 D C 0.850 176.995 176.300 -0.259 0.000 1.214 137 D CA -0.487 53.404 54.000 -0.182 0.000 1.067 137 D CB 0.984 41.716 40.800 -0.113 0.000 1.117 137 D HN 0.222 nan 8.370 nan 0.000 0.578 138 V N -0.313 119.415 119.914 -0.310 0.000 2.594 138 V HA -0.211 3.908 4.120 -0.000 0.000 0.253 138 V C 1.367 177.104 176.094 -0.594 0.000 1.069 138 V CA 1.599 63.631 62.300 -0.448 0.000 1.082 138 V CB -0.862 30.664 31.823 -0.494 0.000 0.680 138 V HN 0.488 nan 8.190 nan 0.000 0.469 139 H N -0.222 118.665 119.070 -0.304 0.000 2.526 139 H HA 0.248 4.803 4.556 -0.000 0.000 0.274 139 H C 0.896 175.946 175.328 -0.464 0.000 0.999 139 H CA 0.422 56.245 56.048 -0.373 0.000 1.157 139 H CB 0.102 29.690 29.762 -0.291 0.000 1.407 139 H HN 0.613 nan 8.280 nan 0.000 0.568 140 Q N 0.069 119.634 119.800 -0.391 0.000 2.504 140 Q HA -0.167 4.172 4.340 -0.000 0.000 0.274 140 Q C -0.257 175.637 176.000 -0.178 0.000 1.103 140 Q CA 0.330 55.860 55.803 -0.456 0.000 0.962 140 Q CB -1.063 27.020 28.738 -1.092 0.000 1.322 140 Q HN 0.446 nan 8.270 nan 0.000 0.500 141 R N 0.101 120.547 120.500 -0.089 0.000 2.459 141 R HA 0.477 4.816 4.340 -0.000 0.000 0.281 141 R C 0.154 176.445 176.300 -0.016 0.000 1.050 141 R CA -0.540 55.554 56.100 -0.010 0.000 1.055 141 R CB 1.162 31.457 30.300 -0.007 0.000 1.045 141 R HN -0.081 nan 8.270 nan 0.000 0.495 142 V N 4.787 124.708 119.914 0.012 0.000 2.488 142 V HA 0.033 4.153 4.120 -0.000 0.000 0.277 142 V C 1.252 177.348 176.094 0.004 0.000 1.046 142 V CA 0.172 62.480 62.300 0.013 0.000 0.986 142 V CB 1.059 32.900 31.823 0.030 0.000 0.989 142 V HN 0.712 nan 8.190 nan 0.000 0.475 143 L N 3.178 124.400 121.223 -0.002 0.000 2.357 143 L HA 0.308 4.648 4.340 -0.000 0.000 0.211 143 L C 0.901 177.786 176.870 0.024 0.000 1.075 143 L CA 0.728 55.571 54.840 0.004 0.000 0.830 143 L CB 0.424 42.477 42.059 -0.010 0.000 0.996 143 L HN 0.734 nan 8.230 nan 0.000 0.467 144 S N -1.545 114.168 115.700 0.022 0.000 2.586 144 S HA 0.243 4.712 4.470 -0.000 0.000 0.277 144 S C -1.914 172.692 174.600 0.010 0.000 1.131 144 S CA -0.909 57.312 58.200 0.034 0.000 0.848 144 S CB 1.309 64.558 63.200 0.081 0.000 1.091 144 S HN 0.004 nan 8.310 nan 0.000 0.453 145 D N 1.529 121.942 120.400 0.021 0.000 2.387 145 D HA 0.615 5.255 4.640 -0.000 0.000 0.251 145 D C -0.341 175.935 176.300 -0.041 0.000 1.141 145 D CA -0.098 53.911 54.000 0.017 0.000 0.987 145 D CB 0.938 41.769 40.800 0.053 0.000 1.116 145 D HN 0.500 nan 8.370 nan 0.000 0.491 146 L N -0.026 121.165 121.223 -0.053 0.000 2.350 146 L HA 0.326 4.666 4.340 -0.000 0.000 0.260 146 L C 0.826 177.701 176.870 0.008 0.000 1.015 146 L CA -0.659 54.099 54.840 -0.137 0.000 0.821 146 L CB 1.857 43.773 42.059 -0.239 0.000 1.370 146 L HN 0.513 nan 8.230 nan 0.000 0.416 147 S N 0.273 116.010 115.700 0.061 0.000 3.949 147 S HA -0.283 4.187 4.470 -0.000 0.000 0.626 147 S C 1.267 175.927 174.600 0.100 0.000 2.168 147 S CA 1.364 59.623 58.200 0.098 0.000 4.124 147 S CB -1.147 62.099 63.200 0.077 0.000 0.220 147 S HN 0.638 nan 8.310 nan 0.000 0.750 148 L N 0.414 121.697 121.223 0.101 0.000 2.034 148 L HA -0.213 4.127 4.340 -0.000 0.000 0.217 148 L C 2.092 179.037 176.870 0.125 0.000 1.077 148 L CA 2.084 56.992 54.840 0.113 0.000 0.769 148 L CB -0.454 41.683 42.059 0.130 0.000 0.890 148 L HN 0.551 nan 8.230 nan 0.000 0.435 149 L N -0.991 120.315 121.223 0.138 0.000 2.592 149 L HA 0.213 4.553 4.340 -0.000 0.000 0.227 149 L C 1.087 178.011 176.870 0.090 0.000 1.127 149 L CA 0.296 55.227 54.840 0.151 0.000 0.884 149 L CB -0.389 41.798 42.059 0.214 0.000 1.065 149 L HN 0.077 nan 8.230 nan 0.000 0.457 150 G N -1.408 107.435 108.800 0.071 0.000 2.613 150 G HA2 0.399 4.359 3.960 -0.000 0.000 0.303 150 G HA3 0.399 4.359 3.960 -0.000 0.000 0.303 150 G C -1.854 173.034 174.900 -0.019 0.000 1.312 150 G CA -0.880 44.247 45.100 0.045 0.000 1.036 150 G HN -0.071 nan 8.290 nan 0.000 0.513 151 P HA -0.103 nan 4.420 nan 0.000 0.216 151 P C 1.168 178.307 177.300 -0.268 0.000 1.150 151 P CA 1.800 64.647 63.100 -0.422 0.000 0.843 151 P CB 0.067 31.037 31.700 -1.216 0.000 0.787 152 D N -1.031 119.283 120.400 -0.143 0.000 2.347 152 D HA -0.104 4.536 4.640 -0.000 0.000 0.215 152 D C 0.470 176.828 176.300 0.097 0.000 0.976 152 D CA 0.240 54.311 54.000 0.118 0.000 0.884 152 D CB -0.769 40.191 40.800 0.267 0.000 0.915 152 D HN -0.037 nan 8.370 nan 0.000 0.526 153 K N -0.941 119.498 120.400 0.065 0.000 2.960 153 K HA -0.228 4.091 4.320 -0.000 0.000 0.259 153 K C 1.127 177.774 176.600 0.078 0.000 1.025 153 K CA 0.336 56.662 56.287 0.066 0.000 0.756 153 K CB -1.819 30.710 32.500 0.049 0.000 1.221 153 K HN 0.567 nan 8.250 nan 0.000 0.483 154 G N -0.282 108.573 108.800 0.093 0.000 2.176 154 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.253 154 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.253 154 G C 0.693 175.638 174.900 0.076 0.000 0.979 154 G CA 0.508 45.659 45.100 0.085 0.000 0.641 154 G HN 0.211 nan 8.290 nan 0.000 0.530 155 K N 0.921 121.370 120.400 0.080 0.000 2.426 155 K HA 0.398 4.717 4.320 -0.000 0.000 0.193 155 K C 1.405 178.049 176.600 0.074 0.000 1.028 155 K CA 1.077 57.404 56.287 0.066 0.000 1.047 155 K CB -0.002 32.534 32.500 0.060 0.000 0.821 155 K HN 1.764 nan 8.250 nan 0.000 0.513 156 G N -0.122 108.744 108.800 0.109 0.000 2.690 156 G HA2 0.160 4.120 3.960 -0.000 0.000 0.686 156 G HA3 0.160 4.120 3.960 -0.000 0.000 0.686 156 G C -0.113 174.875 174.900 0.146 0.000 1.277 156 G CA -0.553 44.620 45.100 0.122 0.000 0.799 156 G HN 0.501 nan 8.290 nan 0.000 0.613 157 G N -0.309 108.591 108.800 0.166 0.000 2.321 157 G HA2 0.690 4.649 3.960 -0.000 0.000 0.296 157 G HA3 0.690 4.649 3.960 -0.000 0.000 0.296 157 G C -1.458 173.506 174.900 0.107 0.000 1.287 157 G CA -0.284 44.876 45.100 0.100 0.000 0.846 157 G HN 0.858 nan 8.290 nan 0.000 0.508 158 K N 0.159 120.518 120.400 -0.068 0.000 2.413 158 K HA 0.503 4.822 4.320 -0.000 0.000 0.257 158 K C -1.729 174.922 176.600 0.085 0.000 0.946 158 K CA -0.506 55.823 56.287 0.069 0.000 0.823 158 K CB 2.303 34.787 32.500 -0.026 0.000 1.109 158 K HN 0.458 nan 8.250 nan 0.000 0.427 159 Y N 2.181 122.637 120.300 0.261 0.000 2.331 159 Y HA 0.305 4.855 4.550 -0.001 0.000 0.338 159 Y C -0.324 175.673 175.900 0.162 0.000 0.992 159 Y CA -1.113 57.144 58.100 0.263 0.000 1.121 159 Y CB 1.260 39.851 38.460 0.218 0.000 1.184 159 Y HN 0.371 nan 8.280 nan 0.000 0.469 160 L N 5.787 127.124 121.223 0.190 0.000 2.264 160 L HA 0.535 4.875 4.340 -0.000 0.000 0.287 160 L C -1.274 175.588 176.870 -0.014 0.000 1.039 160 L CA -0.568 54.235 54.840 -0.061 0.000 0.829 160 L CB 0.079 41.896 42.059 -0.404 0.000 1.211 160 L HN 0.430 nan 8.230 nan 0.000 0.427 161 I N 6.343 126.931 120.570 0.030 0.000 2.301 161 I HA 0.284 4.454 4.170 -0.000 0.000 0.292 161 I C -0.137 175.956 176.117 -0.041 0.000 1.046 161 I CA -0.120 61.218 61.300 0.063 0.000 1.282 161 I CB 1.162 39.295 38.000 0.222 0.000 1.409 161 I HN 0.219 nan 8.210 nan 0.000 0.484 162 V N 8.736 128.601 119.914 -0.081 0.000 2.439 162 V HA 0.401 4.520 4.120 -0.000 0.000 0.282 162 V C -2.092 173.943 176.094 -0.099 0.000 1.039 162 V CA -1.829 60.374 62.300 -0.161 0.000 0.913 162 V CB 1.249 32.988 31.823 -0.139 0.000 0.983 162 V HN 0.546 nan 8.190 nan 0.000 0.460 163 P HA 0.158 nan 4.420 nan 0.000 0.269 163 P C -1.993 175.356 177.300 0.081 0.000 1.209 163 P CA -1.236 61.859 63.100 -0.008 0.000 0.776 163 P CB 0.188 31.906 31.700 0.030 0.000 0.876 164 P HA 0.004 nan 4.420 nan 0.000 0.242 164 P C 0.674 178.028 177.300 0.090 0.000 1.197 164 P CA 0.474 63.614 63.100 0.066 0.000 0.765 164 P CB -0.013 31.707 31.700 0.033 0.000 0.936 165 G N 0.985 109.871 108.800 0.144 0.000 2.544 165 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.242 165 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.242 165 G C 0.978 175.917 174.900 0.063 0.000 1.247 165 G CA -0.266 44.895 45.100 0.102 0.000 0.840 165 G HN -0.054 nan 8.290 nan 0.000 0.578 166 E N 0.784 120.986 120.200 0.004 0.000 2.160 166 E HA -0.161 4.188 4.350 -0.000 0.000 0.195 166 E C 2.181 178.737 176.600 -0.073 0.000 0.991 166 E CA 0.830 57.219 56.400 -0.019 0.000 0.810 166 E CB -0.070 29.615 29.700 -0.025 0.000 0.742 166 E HN 0.772 nan 8.360 nan 0.000 0.466 167 K N 0.177 120.471 120.400 -0.176 0.000 2.160 167 K HA -0.181 4.138 4.320 -0.000 0.000 0.206 167 K C 0.763 177.110 176.600 -0.422 0.000 1.047 167 K CA 1.223 57.292 56.287 -0.364 0.000 0.930 167 K CB -0.048 32.094 32.500 -0.598 0.000 0.720 167 K HN 0.147 nan 8.250 nan 0.000 0.450 168 Y N 0.700 121.003 120.300 0.004 0.000 2.607 168 Y HA 0.147 4.697 4.550 -0.001 0.000 0.266 168 Y C 1.338 177.232 175.900 -0.010 0.000 1.178 168 Y CA -0.281 57.818 58.100 -0.003 0.000 1.226 168 Y CB 0.318 38.772 38.460 -0.009 0.000 1.144 168 Y HN 0.091 nan 8.280 nan 0.000 0.528 169 K N -0.482 119.968 120.400 0.084 0.000 2.281 169 K HA -0.153 4.166 4.320 -0.000 0.000 0.203 169 K C 0.173 176.801 176.600 0.046 0.000 1.046 169 K CA 2.059 58.380 56.287 0.056 0.000 0.938 169 K CB 0.009 32.524 32.500 0.026 0.000 0.737 169 K HN 0.148 nan 8.250 nan 0.000 0.458 170 D N 0.616 121.045 120.400 0.047 0.000 2.395 170 D HA 0.051 4.691 4.640 -0.000 0.000 0.213 170 D C -0.373 175.952 176.300 0.043 0.000 1.110 170 D CA -0.245 53.777 54.000 0.037 0.000 0.835 170 D CB 0.312 41.128 40.800 0.027 0.000 0.965 170 D HN 0.105 nan 8.370 nan 0.000 0.505 171 L N 1.968 123.227 121.223 0.059 0.000 2.433 171 L HA 0.205 4.544 4.340 -0.000 0.000 0.275 171 L C -0.237 176.616 176.870 -0.028 0.000 1.128 171 L CA 0.386 55.243 54.840 0.028 0.000 0.875 171 L CB 0.104 42.182 42.059 0.033 0.000 1.171 171 L HN -0.205 nan 8.230 nan 0.000 0.463 172 N N 4.824 123.510 118.700 -0.023 0.000 2.679 172 N HA 0.298 5.038 4.740 -0.000 0.000 0.240 172 N C -2.763 172.752 175.510 0.007 0.000 1.537 172 N CA -0.798 52.239 53.050 -0.022 0.000 0.793 172 N CB 0.563 39.053 38.487 0.004 0.000 1.391 172 N HN 0.435 nan 8.380 nan 0.000 0.524 173 P HA 0.167 nan 4.420 nan 0.000 0.275 173 P C -0.305 177.089 177.300 0.156 0.000 1.228 173 P CA -0.254 62.911 63.100 0.108 0.000 0.786 173 P CB 1.313 33.116 31.700 0.170 0.000 0.927 174 K N 0.618 121.089 120.400 0.119 0.000 2.319 174 K HA 0.299 4.619 4.320 -0.000 0.000 0.265 174 K C 0.970 177.575 176.600 0.009 0.000 1.000 174 K CA 0.580 56.895 56.287 0.047 0.000 0.943 174 K CB -0.295 32.211 32.500 0.011 0.000 0.950 174 K HN 0.776 nan 8.250 nan 0.000 0.485 175 G N 1.417 110.128 108.800 -0.148 0.000 2.157 175 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.248 175 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.248 175 G C -0.908 173.581 174.900 -0.684 0.000 0.979 175 G CA 0.343 45.204 45.100 -0.398 0.000 0.650 175 G HN 0.546 nan 8.290 nan 0.000 0.529 176 Y N -1.481 118.656 120.300 -0.271 0.000 2.553 176 Y HA 0.626 5.176 4.550 -0.001 0.000 0.347 176 Y C -0.393 175.292 175.900 -0.359 0.000 1.019 176 Y CA -1.506 56.398 58.100 -0.327 0.000 1.032 176 Y CB 1.239 39.594 38.460 -0.175 0.000 1.284 176 Y HN 0.061 nan 8.280 nan 0.000 0.466 177 Y N 1.504 121.767 120.300 -0.062 0.000 2.477 177 Y HA 0.385 4.935 4.550 -0.000 0.000 0.349 177 Y C -0.116 175.785 175.900 0.002 0.000 0.977 177 Y CA -1.088 56.938 58.100 -0.122 0.000 1.214 177 Y CB 0.332 38.547 38.460 -0.409 0.000 1.124 177 Y HN 0.206 nan 8.280 nan 0.000 0.521 178 V N 6.090 126.085 119.914 0.135 0.000 2.427 178 V HA 0.152 4.271 4.120 -0.000 0.000 0.268 178 V C 0.161 176.307 176.094 0.086 0.000 1.046 178 V CA -0.366 61.972 62.300 0.064 0.000 0.970 178 V CB 0.026 31.853 31.823 0.007 0.000 1.001 178 V HN 0.441 nan 8.190 nan 0.000 0.476 179 I N 6.015 126.638 120.570 0.088 0.000 2.377 179 I HA 0.508 4.678 4.170 -0.000 0.000 0.293 179 I C 0.345 176.483 176.117 0.034 0.000 0.987 179 I CA -0.556 60.795 61.300 0.085 0.000 1.185 179 I CB 1.643 39.722 38.000 0.131 0.000 1.341 179 I HN 0.545 nan 8.210 nan 0.000 0.455 180 R N 6.450 126.964 120.500 0.025 0.000 2.402 180 R HA 0.359 4.699 4.340 -0.000 0.000 0.290 180 R C -2.299 174.003 176.300 0.003 0.000 1.321 180 R CA -1.361 54.744 56.100 0.009 0.000 1.283 180 R CB 1.120 31.428 30.300 0.013 0.000 1.111 180 R HN 0.443 nan 8.270 nan 0.000 0.578 181 P HA 0.085 nan 4.420 nan 0.000 0.272 181 P C -0.389 176.902 177.300 -0.015 0.000 1.240 181 P CA -0.292 62.792 63.100 -0.026 0.000 0.791 181 P CB 1.214 32.876 31.700 -0.064 0.000 0.978 182 K N -0.625 119.768 120.400 -0.012 0.000 2.393 182 K HA 0.104 4.424 4.320 -0.000 0.000 0.193 182 K C 1.003 177.604 176.600 0.002 0.000 1.026 182 K CA 0.397 56.685 56.287 0.003 0.000 1.064 182 K CB 0.158 32.665 32.500 0.011 0.000 0.833 182 K HN 0.642 nan 8.250 nan 0.000 0.521 183 T N -2.794 111.747 114.554 -0.022 0.000 2.907 183 T HA 0.293 4.643 4.350 -0.000 0.000 0.290 183 T C 0.508 175.166 174.700 -0.069 0.000 1.066 183 T CA -0.962 61.115 62.100 -0.039 0.000 1.012 183 T CB 1.571 70.399 68.868 -0.067 0.000 1.184 183 T HN -0.243 nan 8.240 nan 0.000 0.522 184 N N -0.001 118.655 118.700 -0.073 0.000 2.290 184 N HA 0.080 4.820 4.740 -0.000 0.000 0.179 184 N C 0.370 175.786 175.510 -0.158 0.000 1.016 184 N CA 0.459 53.462 53.050 -0.078 0.000 0.871 184 N CB -0.095 38.370 38.487 -0.037 0.000 0.987 184 N HN 0.479 nan 8.380 nan 0.000 0.431 185 V N 3.266 123.067 119.914 -0.189 0.000 2.427 185 V HA 0.193 4.312 4.120 -0.000 0.000 0.268 185 V C 0.458 176.338 176.094 -0.355 0.000 1.046 185 V CA -0.467 61.675 62.300 -0.264 0.000 0.970 185 V CB 0.770 32.462 31.823 -0.219 0.000 1.001 185 V HN -0.004 nan 8.190 nan 0.000 0.476 186 V N 3.296 122.875 119.914 -0.559 0.000 3.113 186 V HA 0.757 4.877 4.120 -0.000 0.000 0.316 186 V C -1.160 174.555 176.094 -0.631 0.000 1.125 186 V CA -1.074 60.869 62.300 -0.595 0.000 1.026 186 V CB 2.088 33.494 31.823 -0.696 0.000 1.080 186 V HN 0.685 nan 8.190 nan 0.000 0.444 187 Y N 0.371 120.315 120.300 -0.593 0.000 2.421 187 Y HA 0.794 5.344 4.550 -0.000 0.000 0.339 187 Y C -0.010 175.683 175.900 -0.346 0.000 0.996 187 Y CA -0.261 57.549 58.100 -0.484 0.000 1.046 187 Y CB 2.007 40.219 38.460 -0.414 0.000 1.226 187 Y HN 1.130 nan 8.280 nan 0.000 0.445 188 G N 2.721 111.155 108.800 -0.609 0.000 2.487 188 G HA2 0.550 4.510 3.960 -0.000 0.000 0.314 188 G HA3 0.550 4.510 3.960 -0.000 0.000 0.314 188 G C -1.020 173.539 174.900 -0.568 0.000 1.267 188 G CA -0.701 44.198 45.100 -0.335 0.000 0.937 188 G HN 0.994 nan 8.290 nan 0.000 0.481 189 G N 0.713 109.363 108.800 -0.250 0.000 2.566 189 G HA2 0.635 4.595 3.960 -0.000 0.000 0.311 189 G HA3 0.635 4.595 3.960 -0.000 0.000 0.311 189 G C -0.992 173.952 174.900 0.073 0.000 1.322 189 G CA -0.603 44.432 45.100 -0.108 0.000 0.969 189 G HN 0.659 nan 8.290 nan 0.000 0.490 190 I N 1.184 121.842 120.570 0.147 0.000 2.533 190 I HA 0.414 4.584 4.170 -0.000 0.000 0.290 190 I C -0.229 176.078 176.117 0.318 0.000 1.056 190 I CA -0.849 60.564 61.300 0.187 0.000 1.057 190 I CB 2.709 40.778 38.000 0.115 0.000 1.240 190 I HN 0.287 nan 8.210 nan 0.000 0.423 191 R N 5.952 126.629 120.500 0.295 0.000 2.265 191 R HA 0.591 4.930 4.340 -0.000 0.000 0.319 191 R C -0.776 175.626 176.300 0.169 0.000 1.006 191 R CA -0.551 55.716 56.100 0.277 0.000 0.880 191 R CB 1.336 31.803 30.300 0.280 0.000 1.077 191 R HN 0.512 nan 8.270 nan 0.000 0.454 192 I N 5.220 125.869 120.570 0.132 0.000 2.337 192 I HA 0.032 4.202 4.170 -0.000 0.000 0.291 192 I C 0.994 177.152 176.117 0.068 0.000 1.046 192 I CA -0.021 61.338 61.300 0.098 0.000 1.324 192 I CB 0.830 38.897 38.000 0.112 0.000 1.409 192 I HN 0.590 nan 8.210 nan 0.000 0.494 193 L N 3.955 125.218 121.223 0.067 0.000 2.554 193 L HA 0.133 4.473 4.340 -0.000 0.000 0.225 193 L C 0.952 177.840 176.870 0.030 0.000 1.104 193 L CA 0.009 54.883 54.840 0.056 0.000 0.866 193 L CB -0.240 41.868 42.059 0.082 0.000 1.047 193 L HN 0.558 nan 8.230 nan 0.000 0.468 194 E N 2.963 123.179 120.200 0.027 0.000 2.585 194 E HA -0.055 4.294 4.350 -0.000 0.000 0.252 194 E C -1.417 175.180 176.600 -0.005 0.000 0.981 194 E CA -1.120 55.287 56.400 0.011 0.000 0.943 194 E CB 0.638 30.342 29.700 0.007 0.000 0.923 194 E HN 0.009 nan 8.360 nan 0.000 0.486 195 P HA -0.063 nan 4.420 nan 0.000 0.222 195 P C -0.157 177.123 177.300 -0.034 0.000 1.153 195 P CA 0.439 63.517 63.100 -0.037 0.000 0.798 195 P CB 0.219 31.893 31.700 -0.043 0.000 0.796 196 D N 0.852 121.239 120.400 -0.022 0.000 2.359 196 D HA 0.025 4.665 4.640 -0.000 0.000 0.250 196 D C 1.446 177.738 176.300 -0.013 0.000 1.264 196 D CA -0.069 53.919 54.000 -0.020 0.000 0.911 196 D CB 1.053 41.844 40.800 -0.016 0.000 1.056 196 D HN -0.222 nan 8.370 nan 0.000 0.499 197 V N 4.102 124.007 119.914 -0.014 0.000 2.324 197 V HA -0.296 3.824 4.120 -0.000 0.000 0.250 197 V C 1.748 177.847 176.094 0.009 0.000 1.060 197 V CA 1.871 64.172 62.300 0.001 0.000 1.042 197 V CB -0.395 31.424 31.823 -0.007 0.000 0.650 197 V HN 0.494 nan 8.190 nan 0.000 0.450 198 D N -0.588 119.811 120.400 -0.002 0.000 2.144 198 D HA -0.165 4.475 4.640 -0.000 0.000 0.199 198 D C 2.352 178.645 176.300 -0.010 0.000 0.984 198 D CA 1.178 55.176 54.000 -0.004 0.000 0.834 198 D CB -0.235 40.560 40.800 -0.008 0.000 0.955 198 D HN 0.313 nan 8.370 nan 0.000 0.465 199 R N 0.257 120.749 120.500 -0.014 0.000 2.115 199 R HA -0.075 4.264 4.340 -0.000 0.000 0.230 199 R C 1.789 178.070 176.300 -0.032 0.000 1.111 199 R CA 0.699 56.786 56.100 -0.021 0.000 0.976 199 R CB -0.093 30.197 30.300 -0.017 0.000 0.870 199 R HN 0.052 nan 8.270 nan 0.000 0.445 200 V N 0.049 119.950 119.914 -0.022 0.000 2.261 200 V HA -0.219 3.900 4.120 -0.000 0.000 0.246 200 V C 2.267 178.306 176.094 -0.091 0.000 1.047 200 V CA 1.713 63.989 62.300 -0.040 0.000 1.015 200 V CB -0.240 31.598 31.823 0.025 0.000 0.642 200 V HN 0.185 nan 8.190 nan 0.000 0.446 201 V N -0.414 119.486 119.914 -0.024 0.000 2.515 201 V HA -0.197 3.923 4.120 -0.000 0.000 0.250 201 V C 2.276 178.335 176.094 -0.059 0.000 1.058 201 V CA 1.866 64.153 62.300 -0.021 0.000 1.064 201 V CB -0.651 31.211 31.823 0.064 0.000 0.675 201 V HN 0.543 nan 8.190 nan 0.000 0.461 202 K N -1.012 119.360 120.400 -0.047 0.000 2.202 202 K HA 0.039 4.359 4.320 -0.000 0.000 0.201 202 K C 2.158 178.723 176.600 -0.059 0.000 1.051 202 K CA 0.546 56.805 56.287 -0.047 0.000 0.977 202 K CB 0.061 32.543 32.500 -0.030 0.000 0.792 202 K HN 0.327 nan 8.250 nan 0.000 0.469 203 Q N -0.108 119.655 119.800 -0.061 0.000 2.462 203 Q HA 0.088 4.427 4.340 -0.000 0.000 0.224 203 Q C 2.268 178.224 176.000 -0.074 0.000 0.911 203 Q CA 0.524 56.292 55.803 -0.058 0.000 0.925 203 Q CB 0.046 28.760 28.738 -0.040 0.000 1.063 203 Q HN 0.019 nan 8.270 nan 0.000 0.572 204 V N 0.831 120.691 119.914 -0.090 0.000 2.231 204 V HA -0.167 3.953 4.120 -0.000 0.000 0.240 204 V C 2.436 178.434 176.094 -0.160 0.000 1.039 204 V CA 1.622 63.859 62.300 -0.105 0.000 0.998 204 V CB -0.808 30.956 31.823 -0.099 0.000 0.639 204 V HN 0.034 nan 8.190 nan 0.000 0.451 205 V N 0.539 120.291 119.914 -0.270 0.000 2.332 205 V HA -0.152 3.967 4.120 -0.000 0.000 0.248 205 V C -0.033 175.916 176.094 -0.243 0.000 1.055 205 V CA 2.400 64.480 62.300 -0.366 0.000 1.038 205 V CB -1.949 29.430 31.823 -0.740 0.000 0.651 205 V HN 0.512 nan 8.190 nan 0.000 0.450 206 P HA -0.064 nan 4.420 nan 0.000 0.225 206 P C 0.769 178.005 177.300 -0.105 0.000 1.148 206 P CA 1.203 64.224 63.100 -0.133 0.000 0.779 206 P CB -0.184 31.454 31.700 -0.103 0.000 0.780 207 N N -1.292 117.349 118.700 -0.099 0.000 2.235 207 N HA 0.170 4.909 4.740 -0.000 0.000 0.209 207 N C -0.070 175.402 175.510 -0.063 0.000 1.122 207 N CA -0.037 52.971 53.050 -0.070 0.000 0.845 207 N CB 0.059 38.514 38.487 -0.052 0.000 1.004 207 N HN 0.126 nan 8.380 nan 0.000 0.499 208 I N 0.749 121.267 120.570 -0.087 0.000 2.377 208 I HA 0.326 4.496 4.170 -0.000 0.000 0.293 208 I C 0.036 176.101 176.117 -0.087 0.000 0.987 208 I CA -0.463 60.793 61.300 -0.074 0.000 1.185 208 I CB 1.483 39.429 38.000 -0.090 0.000 1.341 208 I HN 0.026 nan 8.210 nan 0.000 0.455 209 T N 0.821 115.333 114.554 -0.070 0.000 2.843 209 T HA 0.647 4.997 4.350 -0.000 0.000 0.302 209 T C -0.448 174.195 174.700 -0.095 0.000 1.232 209 T CA -0.809 61.236 62.100 -0.092 0.000 1.009 209 T CB 1.954 70.775 68.868 -0.078 0.000 1.254 209 T HN 0.558 nan 8.240 nan 0.000 0.504 210 T N -0.799 113.669 114.554 -0.144 0.000 2.942 210 T HA 0.806 5.156 4.350 -0.000 0.000 0.289 210 T C -0.869 173.740 174.700 -0.151 0.000 1.044 210 T CA -0.837 61.150 62.100 -0.189 0.000 1.023 210 T CB 2.005 70.659 68.868 -0.356 0.000 1.123 210 T HN 1.037 nan 8.240 nan 0.000 0.512 211 Q N 0.492 120.210 119.800 -0.138 0.000 2.443 211 Q HA 0.348 4.687 4.340 -0.000 0.000 0.258 211 Q C -3.242 172.716 176.000 -0.070 0.000 0.967 211 Q CA -1.702 54.048 55.803 -0.088 0.000 0.951 211 Q CB 2.349 31.068 28.738 -0.032 0.000 1.459 211 Q HN 0.374 nan 8.270 nan 0.000 0.415 212 P HA -0.023 nan 4.420 nan 0.000 0.268 212 P C -0.678 176.626 177.300 0.008 0.000 1.204 212 P CA 0.131 63.205 63.100 -0.043 0.000 0.768 212 P CB 0.269 31.940 31.700 -0.049 0.000 0.842 213 Y N 4.838 125.071 120.300 -0.113 0.000 2.263 213 Y HA 0.029 4.579 4.550 -0.000 0.000 0.292 213 Y C 1.305 177.163 175.900 -0.069 0.000 1.130 213 Y CA 1.375 59.402 58.100 -0.122 0.000 1.179 213 Y CB -0.752 37.591 38.460 -0.195 0.000 0.998 213 Y HN 0.545 nan 8.280 nan 0.000 0.532 214 A N 1.894 124.645 122.820 -0.115 0.000 2.251 214 A HA -0.299 4.021 4.320 -0.000 0.000 0.283 214 A C 0.928 178.337 177.584 -0.291 0.000 1.415 214 A CA 1.069 53.015 52.037 -0.152 0.000 0.742 214 A CB -2.113 16.814 19.000 -0.123 0.000 1.151 214 A HN 0.768 nan 8.150 nan 0.000 0.354 215 D N -1.910 118.351 120.400 -0.233 0.000 3.059 215 D HA -0.262 4.378 4.640 -0.000 0.000 0.222 215 D C 1.404 177.408 176.300 -0.492 0.000 1.185 215 D CA 3.268 57.152 54.000 -0.193 0.000 0.904 215 D CB -1.139 39.617 40.800 -0.072 0.000 1.122 215 D HN 2.555 nan 8.370 nan 0.000 0.410 216 G N -0.430 107.604 108.800 -1.276 0.000 2.195 216 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.224 216 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.224 216 G C 1.068 175.707 174.900 -0.435 0.000 0.990 216 G CA 0.750 45.248 45.100 -1.004 0.000 0.639 216 G HN 0.501 nan 8.290 nan 0.000 0.514 217 K N -0.475 119.717 120.400 -0.346 0.000 2.228 217 K HA 0.442 4.762 4.320 -0.000 0.000 0.202 217 K C 0.390 176.902 176.600 -0.147 0.000 1.051 217 K CA 0.765 56.945 56.287 -0.179 0.000 0.960 217 K CB 0.233 32.654 32.500 -0.132 0.000 0.743 217 K HN 0.569 nan 8.250 nan 0.000 0.458 218 L N -0.742 120.365 121.223 -0.194 0.000 1.043 218 L HA -0.126 4.214 4.340 -0.000 0.000 0.403 218 L C 0.333 177.158 176.870 -0.075 0.000 1.003 218 L CA 0.679 55.455 54.840 -0.107 0.000 1.211 218 L CB -1.535 40.497 42.059 -0.045 0.000 0.900 218 L HN 0.293 nan 8.230 nan 0.000 0.498 219 G N 2.243 111.007 108.800 -0.060 0.000 2.525 219 G HA2 0.603 4.563 3.960 -0.000 0.000 0.287 219 G HA3 0.603 4.563 3.960 -0.000 0.000 0.287 219 G C -0.089 174.783 174.900 -0.045 0.000 1.350 219 G CA -0.539 44.530 45.100 -0.051 0.000 1.039 219 G HN 0.792 nan 8.290 nan 0.000 0.513 220 R N -0.032 120.440 120.500 -0.046 0.000 2.490 220 R HA 0.214 4.554 4.340 -0.000 0.000 0.280 220 R C 0.053 176.320 176.300 -0.056 0.000 1.077 220 R CA -0.269 55.803 56.100 -0.046 0.000 1.065 220 R CB 0.379 30.652 30.300 -0.044 0.000 1.003 220 R HN 0.346 nan 8.270 nan 0.000 0.470 221 K N 3.840 124.208 120.400 -0.054 0.000 2.401 221 K HA 0.108 4.428 4.320 -0.000 0.000 0.278 221 K C -0.271 176.279 176.600 -0.083 0.000 1.018 221 K CA 0.247 56.495 56.287 -0.064 0.000 0.981 221 K CB 0.640 33.107 32.500 -0.055 0.000 0.933 221 K HN 0.486 nan 8.250 nan 0.000 0.477 222 I N 5.944 126.450 120.570 -0.107 0.000 2.330 222 I HA 0.212 4.382 4.170 -0.000 0.000 0.289 222 I C -1.810 174.222 176.117 -0.143 0.000 1.001 222 I CA -2.383 58.840 61.300 -0.129 0.000 1.193 222 I CB 1.362 39.267 38.000 -0.160 0.000 1.345 222 I HN 0.427 nan 8.210 nan 0.000 0.461 223 P HA 0.124 nan 4.420 nan 0.000 0.274 223 P C -0.452 176.725 177.300 -0.205 0.000 1.246 223 P CA -0.279 62.730 63.100 -0.152 0.000 0.795 223 P CB 1.243 32.863 31.700 -0.132 0.000 1.006 224 V N 1.052 120.844 119.914 -0.203 0.000 2.488 224 V HA 0.338 4.458 4.120 -0.000 0.000 0.277 224 V C 0.948 176.871 176.094 -0.285 0.000 1.046 224 V CA -0.099 62.055 62.300 -0.244 0.000 0.986 224 V CB 0.197 31.902 31.823 -0.197 0.000 0.989 224 V HN 0.740 nan 8.190 nan 0.000 0.475 225 A N 5.374 127.910 122.820 -0.473 0.000 2.282 225 A HA 0.693 5.013 4.320 -0.000 0.000 0.319 225 A C -0.140 177.243 177.584 -0.336 0.000 1.121 225 A CA -0.718 51.020 52.037 -0.498 0.000 0.836 225 A CB 0.680 19.125 19.000 -0.925 0.000 1.146 225 A HN 0.714 nan 8.150 nan 0.000 0.494 226 Q N 0.524 120.227 119.800 -0.161 0.000 2.293 226 Q HA 0.309 4.649 4.340 -0.000 0.000 0.251 226 Q C -0.361 175.569 176.000 -0.118 0.000 0.930 226 Q CA -0.395 55.354 55.803 -0.090 0.000 0.893 226 Q CB 1.169 29.882 28.738 -0.042 0.000 1.215 226 Q HN 0.394 nan 8.270 nan 0.000 0.425 227 V N 5.954 125.693 119.914 -0.291 0.000 2.446 227 V HA 0.098 4.217 4.120 -0.000 0.000 0.276 227 V C -1.590 174.267 176.094 -0.394 0.000 1.030 227 V CA -0.917 61.049 62.300 -0.557 0.000 1.033 227 V CB 0.422 31.781 31.823 -0.773 0.000 0.993 227 V HN 0.672 nan 8.190 nan 0.000 0.477 228 P HA 0.081 nan 4.420 nan 0.000 0.271 228 P C -0.215 177.030 177.300 -0.092 0.000 1.244 228 P CA -0.409 62.573 63.100 -0.196 0.000 0.793 228 P CB 0.779 32.394 31.700 -0.142 0.000 0.984 229 E N 1.237 121.434 120.200 -0.004 0.000 1.842 229 E HA 0.220 4.569 4.350 -0.000 0.000 0.278 229 E C -0.010 176.654 176.600 0.107 0.000 1.171 229 E CA 0.294 56.727 56.400 0.056 0.000 1.127 229 E CB -0.731 28.994 29.700 0.043 0.000 1.100 229 E HN 0.381 nan 8.360 nan 0.000 0.456 230 I N 0.645 121.328 120.570 0.188 0.000 2.647 230 I HA 0.142 4.312 4.170 -0.000 0.000 0.295 230 I C -0.197 176.137 176.117 0.362 0.000 1.078 230 I CA -1.001 60.456 61.300 0.261 0.000 1.048 230 I CB 2.154 40.356 38.000 0.338 0.000 1.239 230 I HN -0.047 nan 8.210 nan 0.000 0.421 231 D N 7.017 127.562 120.400 0.241 0.000 2.374 231 D HA 0.180 4.820 4.640 -0.000 0.000 0.240 231 D C -0.975 175.446 176.300 0.202 0.000 1.229 231 D CA 0.216 54.317 54.000 0.169 0.000 0.895 231 D CB 0.439 41.283 40.800 0.074 0.000 1.046 231 D HN 0.305 nan 8.370 nan 0.000 0.498 232 W N 2.184 123.519 121.300 0.059 0.000 2.992 232 W HA 0.758 5.418 4.660 -0.000 0.000 0.342 232 W C -1.264 175.206 176.519 -0.083 0.000 1.176 232 W CA -1.069 56.272 57.345 -0.006 0.000 1.118 232 W CB 1.092 30.577 29.460 0.042 0.000 1.457 232 W HN 0.165 nan 8.180 nan 0.000 0.573 233 T N 0.055 114.403 114.554 -0.343 0.000 2.893 233 T HA 0.199 4.549 4.350 -0.000 0.000 0.337 233 T C -0.549 173.988 174.700 -0.272 0.000 1.587 233 T CA -0.220 61.444 62.100 -0.726 0.000 1.066 233 T CB 0.558 69.061 68.868 -0.608 0.000 1.414 233 T HN 0.695 nan 8.240 nan 0.000 0.488 234 H N 2.873 121.721 119.070 -0.370 0.000 2.594 234 H HA 0.492 5.048 4.556 -0.000 0.000 0.279 234 H C 0.964 176.185 175.328 -0.179 0.000 1.042 234 H CA -0.307 55.623 56.048 -0.196 0.000 1.177 234 H CB -0.552 29.070 29.762 -0.234 0.000 1.524 234 H HN 0.665 nan 8.280 nan 0.000 0.537 235 I N -1.132 119.071 120.570 -0.613 0.000 2.813 235 I HA 0.267 4.436 4.170 -0.000 0.000 0.287 235 I C -2.287 173.705 176.117 -0.209 0.000 1.196 235 I CA -2.264 58.771 61.300 -0.442 0.000 1.421 235 I CB 0.309 38.054 38.000 -0.425 0.000 1.365 235 I HN -0.099 nan 8.210 nan 0.000 0.591 236 P HA 0.087 nan 4.420 nan 0.000 0.266 236 P C -0.780 176.537 177.300 0.029 0.000 1.195 236 P CA 0.098 63.182 63.100 -0.027 0.000 0.768 236 P CB 0.496 32.228 31.700 0.054 0.000 0.838 237 K N 1.786 122.231 120.400 0.074 0.000 2.318 237 K HA 0.302 4.622 4.320 -0.000 0.000 0.243 237 K C 0.183 176.895 176.600 0.187 0.000 1.047 237 K CA -0.413 55.927 56.287 0.089 0.000 0.937 237 K CB 0.200 32.734 32.500 0.055 0.000 1.225 237 K HN 0.525 nan 8.250 nan 0.000 0.506 238 D N -1.989 118.500 120.400 0.148 0.000 2.712 238 D HA 0.475 5.115 4.640 -0.000 0.000 0.252 238 D C 0.607 177.021 176.300 0.191 0.000 1.123 238 D CA -0.298 53.799 54.000 0.162 0.000 1.109 238 D CB -0.065 40.797 40.800 0.103 0.000 1.313 238 D HN 0.571 nan 8.370 nan 0.000 0.629 239 G N -0.626 108.288 108.800 0.191 0.000 2.594 239 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.297 239 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.297 239 G C 0.753 175.875 174.900 0.370 0.000 1.273 239 G CA 0.561 45.802 45.100 0.235 0.000 0.974 239 G HN 0.626 nan 8.290 nan 0.000 0.552 240 L N 0.877 122.312 121.223 0.352 0.000 2.395 240 L HA 0.070 4.409 4.340 -0.000 0.000 0.218 240 L C 2.757 179.869 176.870 0.404 0.000 1.130 240 L CA 0.921 56.047 54.840 0.476 0.000 0.826 240 L CB -0.344 41.936 42.059 0.369 0.000 0.941 240 L HN 0.469 nan 8.230 nan 0.000 0.451 241 E N -0.185 120.172 120.200 0.262 0.000 2.110 241 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 241 E C 1.889 178.548 176.600 0.099 0.000 0.988 241 E CA 1.239 57.741 56.400 0.169 0.000 0.804 241 E CB -0.235 29.536 29.700 0.118 0.000 0.745 241 E HN 0.496 nan 8.360 nan 0.000 0.458 242 Y N -0.412 119.867 120.300 -0.035 0.000 2.181 242 Y HA -0.239 4.311 4.550 -0.000 0.000 0.288 242 Y C 1.909 177.579 175.900 -0.383 0.000 1.146 242 Y CA 1.764 59.709 58.100 -0.259 0.000 1.164 242 Y CB -0.432 37.809 38.460 -0.365 0.000 0.982 242 Y HN 0.024 nan 8.280 nan 0.000 0.515 243 W N 0.637 122.039 121.300 0.170 0.000 2.436 243 W HA -0.042 4.617 4.660 -0.001 0.000 0.284 243 W C 2.544 178.833 176.519 -0.383 0.000 1.225 243 W CA 1.184 58.507 57.345 -0.036 0.000 1.271 243 W CB -0.241 29.295 29.460 0.128 0.000 1.114 243 W HN -0.077 nan 8.180 nan 0.000 0.559 244 K N -0.008 120.368 120.400 -0.040 0.000 2.097 244 K HA -0.140 4.179 4.320 -0.000 0.000 0.206 244 K C 1.686 178.234 176.600 -0.087 0.000 1.049 244 K CA 1.837 58.068 56.287 -0.094 0.000 0.933 244 K CB -0.274 32.325 32.500 0.164 0.000 0.717 244 K HN -0.030 nan 8.250 nan 0.000 0.442 245 T N 1.656 116.121 114.554 -0.147 0.000 2.896 245 T HA -0.011 4.338 4.350 -0.000 0.000 0.263 245 T C 1.733 176.292 174.700 -0.235 0.000 1.050 245 T CA 0.676 62.661 62.100 -0.190 0.000 1.140 245 T CB 0.026 68.738 68.868 -0.261 0.000 0.877 245 T HN 0.115 nan 8.240 nan 0.000 0.457 246 I N 1.455 121.835 120.570 -0.317 0.000 2.226 246 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 246 I C 2.401 178.498 176.117 -0.035 0.000 1.100 246 I CA 1.539 62.733 61.300 -0.178 0.000 1.374 246 I CB -1.193 36.768 38.000 -0.065 0.000 1.057 246 I HN 0.438 nan 8.210 nan 0.000 0.413 247 H N 1.258 120.225 119.070 -0.172 0.000 2.352 247 H HA -0.228 4.328 4.556 -0.001 0.000 0.299 247 H C 2.166 177.449 175.328 -0.075 0.000 1.097 247 H CA 2.153 58.109 56.048 -0.152 0.000 1.311 247 H CB 0.086 29.643 29.762 -0.341 0.000 1.377 247 H HN 0.435 nan 8.280 nan 0.000 0.504 248 Q N 0.430 120.193 119.800 -0.063 0.000 2.050 248 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 248 Q C 2.675 178.602 176.000 -0.123 0.000 0.980 248 Q CA 1.685 57.440 55.803 -0.080 0.000 0.840 248 Q CB -0.002 28.724 28.738 -0.020 0.000 0.898 248 Q HN 0.542 nan 8.270 nan 0.000 0.424 249 I N 0.593 121.093 120.570 -0.117 0.000 2.151 249 I HA -0.344 3.826 4.170 -0.000 0.000 0.243 249 I C 2.242 178.314 176.117 -0.075 0.000 1.080 249 I CA 1.262 62.495 61.300 -0.113 0.000 1.339 249 I CB -0.264 37.661 38.000 -0.125 0.000 1.039 249 I HN 0.297 nan 8.210 nan 0.000 0.409 250 I N 0.028 120.560 120.570 -0.063 0.000 2.286 250 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 250 I C 2.558 178.611 176.117 -0.106 0.000 1.115 250 I CA 1.017 62.288 61.300 -0.048 0.000 1.392 250 I CB -0.377 37.593 38.000 -0.049 0.000 1.065 250 I HN 0.314 nan 8.210 nan 0.000 0.418 251 Q N 0.682 120.365 119.800 -0.195 0.000 2.123 251 Q HA -0.151 4.189 4.340 -0.000 0.000 0.199 251 Q C 1.817 177.770 176.000 -0.078 0.000 0.966 251 Q CA 1.325 57.034 55.803 -0.156 0.000 0.845 251 Q CB -0.358 28.262 28.738 -0.197 0.000 0.907 251 Q HN 0.581 nan 8.270 nan 0.000 0.439 252 E N 0.408 120.564 120.200 -0.074 0.000 2.481 252 E HA 0.034 4.383 4.350 -0.000 0.000 0.195 252 E C 0.000 176.574 176.600 -0.043 0.000 1.047 252 E CA 0.011 56.382 56.400 -0.048 0.000 0.867 252 E CB 0.295 29.963 29.700 -0.053 0.000 0.858 252 E HN 0.266 nan 8.360 nan 0.000 0.513 253 N N 0.815 119.491 118.700 -0.041 0.000 2.321 253 N HA 0.288 5.028 4.740 -0.000 0.000 0.290 253 N C -2.689 172.821 175.510 -0.000 0.000 1.212 253 N CA -1.451 51.584 53.050 -0.025 0.000 0.767 253 N CB 2.194 40.661 38.487 -0.033 0.000 1.494 253 N HN -0.139 nan 8.380 nan 0.000 0.479 254 P HA 0.164 nan 4.420 nan 0.000 0.276 254 P C -0.410 176.909 177.300 0.033 0.000 1.252 254 P CA -0.307 62.803 63.100 0.016 0.000 0.802 254 P CB 1.009 32.719 31.700 0.016 0.000 1.035 255 V N 2.053 121.981 119.914 0.024 0.000 2.432 255 V HA 0.127 4.247 4.120 -0.000 0.000 0.271 255 V C 0.821 176.929 176.094 0.024 0.000 1.046 255 V CA -0.016 62.302 62.300 0.031 0.000 0.945 255 V CB 0.068 31.893 31.823 0.004 0.000 0.992 255 V HN 0.500 nan 8.190 nan 0.000 0.471 256 E N 2.829 123.057 120.200 0.046 0.000 2.242 256 E HA 0.210 4.560 4.350 -0.000 0.000 0.275 256 E C 0.572 177.170 176.600 -0.003 0.000 1.002 256 E CA -0.479 55.937 56.400 0.027 0.000 0.841 256 E CB 1.772 31.501 29.700 0.047 0.000 1.109 256 E HN 0.689 nan 8.360 nan 0.000 0.394 257 E N 2.636 122.822 120.200 -0.023 0.000 2.086 257 E HA -0.282 4.068 4.350 -0.000 0.000 0.200 257 E C 1.864 178.427 176.600 -0.063 0.000 1.012 257 E CA 2.172 58.537 56.400 -0.058 0.000 0.812 257 E CB -0.009 29.662 29.700 -0.047 0.000 0.743 257 E HN 0.564 nan 8.360 nan 0.000 0.453 258 R N -0.235 120.256 120.500 -0.014 0.000 2.241 258 R HA -0.077 4.262 4.340 -0.000 0.000 0.224 258 R C 0.662 176.989 176.300 0.045 0.000 1.101 258 R CA 1.647 57.759 56.100 0.019 0.000 0.995 258 R CB -0.095 30.228 30.300 0.039 0.000 0.870 258 R HN 0.119 nan 8.270 nan 0.000 0.463 259 D N 0.571 120.993 120.400 0.036 0.000 2.369 259 D HA 0.065 4.705 4.640 -0.000 0.000 0.211 259 D C 1.298 177.546 176.300 -0.086 0.000 1.077 259 D CA 0.045 54.063 54.000 0.031 0.000 0.842 259 D CB 0.147 41.054 40.800 0.178 0.000 0.947 259 D HN 0.288 nan 8.370 nan 0.000 0.509 260 R N -0.104 120.319 120.500 -0.128 0.000 2.152 260 R HA -0.067 4.272 4.340 -0.000 0.000 0.232 260 R C 1.432 177.631 176.300 -0.167 0.000 1.117 260 R CA 0.824 56.810 56.100 -0.191 0.000 0.981 260 R CB -0.122 30.010 30.300 -0.279 0.000 0.870 260 R HN 0.105 nan 8.270 nan 0.000 0.451 261 F N 0.212 120.117 119.950 -0.075 0.000 2.416 261 F HA 0.014 4.541 4.527 -0.000 0.000 0.296 261 F C 1.388 177.107 175.800 -0.134 0.000 1.099 261 F CA -0.051 57.904 58.000 -0.076 0.000 1.427 261 F CB -0.319 38.650 39.000 -0.051 0.000 1.079 261 F HN -0.282 nan 8.300 nan 0.000 0.536 265 Q N 0.163 119.988 119.800 0.041 0.000 2.378 265 Q HA 0.221 4.561 4.340 -0.000 0.000 0.205 265 Q C 1.436 177.454 176.000 0.029 0.000 0.954 265 Q CA 1.122 56.947 55.803 0.037 0.000 0.901 265 Q CB 0.007 28.743 28.738 -0.004 0.000 0.981 265 Q HN 0.714 nan 8.270 nan 0.000 0.483 266 L N 0.101 121.322 121.223 -0.003 0.000 2.477 266 L HA 0.017 4.357 4.340 -0.000 0.000 0.220 266 L C 2.271 179.144 176.870 0.004 0.000 1.106 266 L CA 0.209 55.050 54.840 0.001 0.000 0.851 266 L CB -0.136 41.924 42.059 0.002 0.000 0.994 266 L HN 0.125 nan 8.230 nan 0.000 0.462 267 K N 1.199 121.580 120.400 -0.031 0.000 2.015 267 K HA -0.243 4.077 4.320 -0.000 0.000 0.216 267 K C 1.739 178.200 176.600 -0.231 0.000 1.052 267 K CA 2.047 58.242 56.287 -0.154 0.000 0.937 267 K CB -0.236 32.105 32.500 -0.263 0.000 0.719 267 K HN 0.111 nan 8.250 nan 0.000 0.446 268 F N 0.871 120.831 119.950 0.017 0.000 2.771 268 F HA 0.046 4.573 4.527 -0.000 0.000 0.299 268 F C 1.494 177.296 175.800 0.004 0.000 1.177 268 F CA 0.482 58.489 58.000 0.011 0.000 1.450 268 F CB 0.131 39.134 39.000 0.005 0.000 1.114 268 F HN 0.041 nan 8.300 nan 0.000 0.587 269 L N -0.892 120.391 121.223 0.100 0.000 2.592 269 L HA 0.256 4.596 4.340 -0.000 0.000 0.227 269 L C 1.640 178.561 176.870 0.084 0.000 1.127 269 L CA 0.576 55.444 54.840 0.047 0.000 0.884 269 L CB -0.348 41.680 42.059 -0.052 0.000 1.065 269 L HN 0.302 nan 8.230 nan 0.000 0.457 270 G N 0.914 109.763 108.800 0.081 0.000 2.131 270 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.223 270 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.223 270 G C 0.034 175.080 174.900 0.243 0.000 0.990 270 G CA -0.363 44.809 45.100 0.119 0.000 0.671 270 G HN 0.256 nan 8.290 nan 0.000 0.521 271 I N 1.073 121.754 120.570 0.185 0.000 2.382 271 I HA 0.517 4.687 4.170 -0.000 0.000 0.285 271 I C -0.102 176.091 176.117 0.126 0.000 1.007 271 I CA -0.437 60.998 61.300 0.225 0.000 1.142 271 I CB 1.453 39.556 38.000 0.171 0.000 1.289 271 I HN 0.097 nan 8.210 nan 0.000 0.453 272 E N 4.846 125.135 120.200 0.148 0.000 2.383 272 E HA 0.339 4.688 4.350 -0.000 0.000 0.275 272 E C -1.119 175.506 176.600 0.041 0.000 0.918 272 E CA -1.167 55.265 56.400 0.053 0.000 0.764 272 E CB 3.074 32.782 29.700 0.013 0.000 1.252 272 E HN 0.338 nan 8.360 nan 0.000 0.449 273 K N 0.205 120.601 120.400 -0.006 0.000 2.368 273 K HA 0.287 4.606 4.320 -0.000 0.000 0.282 273 K C 0.648 177.246 176.600 -0.004 0.000 1.035 273 K CA 1.088 57.357 56.287 -0.031 0.000 0.973 273 K CB 0.338 32.820 32.500 -0.030 0.000 0.957 273 K HN 0.723 nan 8.250 nan 0.000 0.474 274 G N 3.023 111.823 108.800 -0.000 0.000 2.175 274 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.244 274 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.244 274 G C -0.465 174.472 174.900 0.061 0.000 0.982 274 G CA 0.209 45.324 45.100 0.025 0.000 0.641 274 G HN 0.568 nan 8.290 nan 0.000 0.527 275 K N 0.917 121.383 120.400 0.110 0.000 2.375 275 K HA 0.559 4.878 4.320 -0.000 0.000 0.249 275 K C -2.549 174.214 176.600 0.271 0.000 0.942 275 K CA -1.995 54.377 56.287 0.141 0.000 0.806 275 K CB 3.045 35.606 32.500 0.101 0.000 1.227 275 K HN 0.036 nan 8.250 nan 0.000 0.430 276 P HA 0.021 nan 4.420 nan 0.000 0.272 276 P C -0.874 176.464 177.300 0.063 0.000 1.240 276 P CA -0.290 62.904 63.100 0.157 0.000 0.791 276 P CB 0.448 32.194 31.700 0.078 0.000 0.978 277 F N 2.118 121.835 119.950 -0.389 0.000 2.351 277 F HA 0.315 4.841 4.527 -0.001 0.000 0.362 277 F C -0.151 175.547 175.800 -0.170 0.000 1.131 277 F CA -0.846 56.902 58.000 -0.419 0.000 1.187 277 F CB -0.781 37.783 39.000 -0.727 0.000 1.434 277 F HN 0.192 nan 8.300 nan 0.000 0.553 278 N N 6.922 125.425 118.700 -0.328 0.000 2.813 278 N HA 0.200 4.940 4.740 -0.000 0.000 0.282 278 N C -2.598 172.702 175.510 -0.350 0.000 1.748 278 N CA -1.308 51.550 53.050 -0.321 0.000 0.860 278 N CB 0.577 38.979 38.487 -0.142 0.000 1.204 278 N HN 0.318 nan 8.380 nan 0.000 0.490 279 P HA -0.016 nan 4.420 nan 0.000 0.265 279 P C 0.410 177.589 177.300 -0.202 0.000 1.193 279 P CA 0.112 62.991 63.100 -0.367 0.000 0.765 279 P CB 0.734 32.142 31.700 -0.487 0.000 0.823 280 T N -0.281 114.207 114.554 -0.110 0.000 2.748 280 T HA 0.056 4.406 4.350 -0.000 0.000 0.304 280 T C 1.298 175.962 174.700 -0.061 0.000 1.041 280 T CA -0.445 61.614 62.100 -0.069 0.000 1.033 280 T CB 0.594 69.442 68.868 -0.033 0.000 0.995 280 T HN 0.323 nan 8.240 nan 0.000 0.536 281 E N 0.788 120.962 120.200 -0.043 0.000 2.153 281 E HA -0.117 4.232 4.350 -0.000 0.000 0.194 281 E C 2.019 178.605 176.600 -0.024 0.000 0.988 281 E CA 1.294 57.675 56.400 -0.032 0.000 0.811 281 E CB -0.247 29.438 29.700 -0.025 0.000 0.746 281 E HN 0.792 nan 8.360 nan 0.000 0.466 282 E N 0.791 120.978 120.200 -0.021 0.000 2.072 282 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 282 E C 2.129 178.723 176.600 -0.011 0.000 0.985 282 E CA 0.906 57.297 56.400 -0.014 0.000 0.801 282 E CB -0.161 29.534 29.700 -0.009 0.000 0.750 282 E HN 0.294 nan 8.360 nan 0.000 0.452 283 Q N 0.587 120.379 119.800 -0.015 0.000 2.119 283 Q HA -0.075 4.265 4.340 -0.000 0.000 0.201 283 Q C 1.959 177.946 176.000 -0.022 0.000 0.972 283 Q CA 1.030 56.824 55.803 -0.015 0.000 0.847 283 Q CB -0.043 28.686 28.738 -0.015 0.000 0.903 283 Q HN 0.164 nan 8.270 nan 0.000 0.433 284 K N 0.994 121.380 120.400 -0.023 0.000 2.026 284 K HA -0.181 4.138 4.320 -0.000 0.000 0.208 284 K C 2.083 178.698 176.600 0.026 0.000 1.048 284 K CA 1.167 57.457 56.287 0.006 0.000 0.929 284 K CB -0.113 32.384 32.500 -0.006 0.000 0.713 284 K HN 0.040 nan 8.250 nan 0.000 0.439 285 K N 1.297 121.703 120.400 0.010 0.000 2.063 285 K HA -0.155 4.164 4.320 -0.000 0.000 0.208 285 K C 2.028 178.641 176.600 0.021 0.000 1.048 285 K CA 1.359 57.652 56.287 0.011 0.000 0.928 285 K CB -0.072 32.422 32.500 -0.010 0.000 0.713 285 K HN 0.077 nan 8.250 nan 0.000 0.442 286 I N 1.001 121.582 120.570 0.019 0.000 2.202 286 I HA -0.286 3.883 4.170 -0.000 0.000 0.242 286 I C 2.212 178.376 176.117 0.079 0.000 1.091 286 I CA 1.018 62.355 61.300 0.063 0.000 1.368 286 I CB -0.198 37.834 38.000 0.053 0.000 1.058 286 I HN 0.184 nan 8.210 nan 0.000 0.410 287 L N 0.173 121.377 121.223 -0.032 0.000 2.083 287 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 287 L C 2.534 179.509 176.870 0.175 0.000 1.083 287 L CA 1.248 55.997 54.840 -0.151 0.000 0.752 287 L CB -0.484 41.386 42.059 -0.315 0.000 0.899 287 L HN 0.269 nan 8.230 nan 0.000 0.433 288 L N -0.448 120.881 121.223 0.176 0.000 2.046 288 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 288 L C 2.600 179.578 176.870 0.180 0.000 1.077 288 L CA 1.098 56.061 54.840 0.205 0.000 0.747 288 L CB -0.338 41.800 42.059 0.132 0.000 0.896 288 L HN 0.234 nan 8.230 nan 0.000 0.432 289 E N 0.243 120.537 120.200 0.157 0.000 2.150 289 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 289 E C 2.074 178.862 176.600 0.313 0.000 0.985 289 E CA 1.202 57.704 56.400 0.170 0.000 0.814 289 E CB -0.009 29.730 29.700 0.066 0.000 0.752 289 E HN 0.378 nan 8.360 nan 0.000 0.466 290 A N -0.316 122.710 122.820 0.343 0.000 1.930 290 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 290 A C 2.371 180.018 177.584 0.105 0.000 1.175 290 A CA 1.654 53.836 52.037 0.241 0.000 0.627 290 A CB -0.542 18.586 19.000 0.213 0.000 0.815 290 A HN 0.258 nan 8.150 nan 0.000 0.443 291 S N -0.505 115.324 115.700 0.214 0.000 2.368 291 S HA -0.137 4.333 4.470 -0.000 0.000 0.224 291 S C 2.021 176.458 174.600 -0.273 0.000 1.029 291 S CA 1.483 59.644 58.200 -0.066 0.000 0.988 291 S CB -0.219 63.102 63.200 0.202 0.000 0.838 291 S HN 0.687 nan 8.310 nan 0.000 0.462 292 K N 1.197 121.556 120.400 -0.069 0.000 1.991 292 K HA -0.104 4.215 4.320 -0.000 0.000 0.212 292 K C 1.957 178.480 176.600 -0.127 0.000 1.049 292 K CA 1.666 57.911 56.287 -0.070 0.000 0.932 292 K CB -0.373 32.131 32.500 0.007 0.000 0.717 292 K HN 0.180 nan 8.250 nan 0.000 0.441 293 V N 0.913 120.788 119.914 -0.066 0.000 2.427 293 V HA -0.148 3.972 4.120 -0.000 0.000 0.248 293 V C 2.479 178.441 176.094 -0.221 0.000 1.051 293 V CA 2.014 64.277 62.300 -0.062 0.000 1.048 293 V CB -0.871 31.021 31.823 0.114 0.000 0.666 293 V HN 0.651 nan 8.190 nan 0.000 0.456 294 G N -0.278 108.267 108.800 -0.425 0.000 2.440 294 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.218 294 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.218 294 G C 1.728 176.191 174.900 -0.727 0.000 1.154 294 G CA 1.002 45.674 45.100 -0.714 0.000 0.767 294 G HN 0.434 nan 8.290 nan 0.000 0.552 295 R N 0.783 120.821 120.500 -0.769 0.000 2.081 295 R HA 0.167 4.506 4.340 -0.000 0.000 0.235 295 R C 1.896 178.049 176.300 -0.245 0.000 1.131 295 R CA 0.838 56.749 56.100 -0.314 0.000 0.960 295 R CB -0.402 29.806 30.300 -0.154 0.000 0.856 295 R HN 0.360 nan 8.270 nan 0.000 0.436 299 Q N 0.802 120.079 119.800 -0.873 0.000 2.050 299 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 299 Q C 2.179 177.631 176.000 -0.913 0.000 0.980 299 Q CA 2.153 57.303 55.803 -1.087 0.000 0.840 299 Q CB -0.159 28.230 28.738 -0.582 0.000 0.898 299 Q HN 0.657 nan 8.270 nan 0.000 0.424 300 S N 1.123 116.552 115.700 -0.451 0.000 2.359 300 S HA -0.200 4.270 4.470 -0.000 0.000 0.224 300 S C 1.676 176.138 174.600 -0.230 0.000 1.035 300 S CA 1.548 59.605 58.200 -0.238 0.000 1.018 300 S CB -0.448 62.673 63.200 -0.131 0.000 0.876 300 S HN 0.386 nan 8.310 nan 0.000 0.448 301 N N 1.607 120.164 118.700 -0.239 0.000 2.084 301 N HA -0.156 4.584 4.740 -0.000 0.000 0.190 301 N C 1.425 176.842 175.510 -0.155 0.000 1.030 301 N CA 1.725 54.696 53.050 -0.132 0.000 0.849 301 N CB -0.390 38.067 38.487 -0.051 0.000 1.012 301 N HN 0.257 nan 8.380 nan 0.000 0.423 302 D N -1.023 119.189 120.400 -0.313 0.000 2.084 302 D HA -0.164 4.476 4.640 -0.000 0.000 0.194 302 D C 1.386 177.571 176.300 -0.191 0.000 0.990 302 D CA 1.329 55.178 54.000 -0.251 0.000 0.826 302 D CB -0.346 40.183 40.800 -0.452 0.000 0.971 302 D HN 0.357 nan 8.370 nan 0.000 0.453 303 Y N 0.283 120.379 120.300 -0.341 0.000 2.439 303 Y HA 0.052 4.602 4.550 -0.000 0.000 0.292 303 Y C 2.638 178.460 175.900 -0.130 0.000 1.130 303 Y CA 0.950 58.781 58.100 -0.449 0.000 1.254 303 Y CB -1.050 37.118 38.460 -0.487 0.000 1.000 303 Y HN 0.020 nan 8.280 nan 0.000 0.554 304 T N -1.131 113.420 114.554 -0.005 0.000 2.976 304 T HA -0.047 4.303 4.350 -0.000 0.000 0.257 304 T C 0.869 175.477 174.700 -0.153 0.000 1.051 304 T CA 0.261 62.335 62.100 -0.043 0.000 1.141 304 T CB -0.120 68.706 68.868 -0.070 0.000 0.881 304 T HN 0.104 nan 8.240 nan 0.000 0.461 305 K N 1.480 121.696 120.400 -0.307 0.000 3.490 305 K HA -0.233 4.086 4.320 -0.000 0.000 0.273 305 K C 1.206 177.344 176.600 -0.770 0.000 0.916 305 K CA 0.120 55.977 56.287 -0.716 0.000 0.718 305 K CB -0.459 31.866 32.500 -0.292 0.000 1.477 305 K HN 0.558 nan 8.250 nan 0.000 0.452 306 R N -0.122 119.982 120.500 -0.660 0.000 2.293 306 R HA -0.149 4.191 4.340 -0.000 0.000 0.219 306 R C 1.273 177.430 176.300 -0.239 0.000 1.091 306 R CA 1.739 57.639 56.100 -0.333 0.000 1.004 306 R CB -0.365 29.838 30.300 -0.162 0.000 0.865 306 R HN 0.416 nan 8.270 nan 0.000 0.469 307 F N -0.450 119.519 119.950 0.032 0.000 2.732 307 F HA 0.432 4.958 4.527 -0.000 0.000 0.303 307 F C -0.269 175.557 175.800 0.042 0.000 1.110 307 F CA -0.721 57.301 58.000 0.037 0.000 1.355 307 F CB 0.033 39.062 39.000 0.048 0.000 1.081 307 F HN -0.274 nan 8.300 nan 0.000 0.565 308 T N 1.910 116.466 114.554 0.003 0.000 2.937 308 T HA 0.268 4.618 4.350 -0.000 0.000 0.297 308 T C -0.463 174.250 174.700 0.021 0.000 0.991 308 T CA -0.657 61.490 62.100 0.079 0.000 0.990 308 T CB 2.089 71.028 68.868 0.118 0.000 0.991 308 T HN -0.056 nan 8.240 nan 0.000 0.440 309 Q N 2.211 122.037 119.800 0.045 0.000 2.317 309 Q HA 0.355 4.695 4.340 -0.000 0.000 0.229 309 Q C -2.346 173.688 176.000 0.056 0.000 0.984 309 Q CA -2.325 53.497 55.803 0.032 0.000 0.911 309 Q CB 0.296 29.047 28.738 0.023 0.000 1.217 309 Q HN 0.334 nan 8.270 nan 0.000 0.501 310 P HA -0.065 nan 4.420 nan 0.000 0.266 310 P C 0.039 177.394 177.300 0.092 0.000 1.195 310 P CA 0.264 63.426 63.100 0.105 0.000 0.768 310 P CB 0.264 32.027 31.700 0.105 0.000 0.838 311 Y N 2.634 122.900 120.300 -0.058 0.000 2.145 311 Y HA -0.051 4.498 4.550 -0.000 0.000 0.286 311 Y C 0.360 176.094 175.900 -0.278 0.000 1.145 311 Y CA 1.619 59.551 58.100 -0.280 0.000 1.148 311 Y CB 0.186 38.285 38.460 -0.600 0.000 0.981 311 Y HN 0.342 nan 8.280 nan 0.000 0.507 312 W N 2.122 123.523 121.300 0.168 0.000 2.529 312 W HA 0.323 4.983 4.660 -0.000 0.000 0.321 312 W C -0.093 176.457 176.519 0.050 0.000 1.047 312 W CA -1.793 55.583 57.345 0.051 0.000 1.216 312 W CB 0.751 30.268 29.460 0.095 0.000 1.357 312 W HN -0.227 nan 8.180 nan 0.000 0.489 313 K N 0.864 121.393 120.400 0.214 0.000 2.524 313 K HA 0.175 4.495 4.320 -0.000 0.000 0.279 313 K C 1.193 177.870 176.600 0.127 0.000 0.993 313 K CA 1.635 57.996 56.287 0.123 0.000 1.030 313 K CB 0.175 32.718 32.500 0.070 0.000 0.891 313 K HN 0.763 nan 8.250 nan 0.000 0.488 314 G N 2.343 111.197 108.800 0.091 0.000 2.179 314 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.257 314 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.257 314 G C 0.005 174.966 174.900 0.101 0.000 1.010 314 G CA 0.813 45.955 45.100 0.071 0.000 0.736 314 G HN 0.901 nan 8.290 nan 0.000 0.513 315 T N -4.055 110.599 114.554 0.166 0.000 2.887 315 T HA 0.602 4.951 4.350 -0.000 0.000 0.292 315 T C 0.618 175.408 174.700 0.150 0.000 1.087 315 T CA -0.095 62.133 62.100 0.213 0.000 1.009 315 T CB 1.532 70.684 68.868 0.473 0.000 1.203 315 T HN 0.009 nan 8.240 nan 0.000 0.518 316 N N -0.910 117.816 118.700 0.044 0.000 2.280 316 N HA 0.191 4.931 4.740 -0.000 0.000 0.192 316 N C -0.652 174.850 175.510 -0.014 0.000 1.109 316 N CA -0.430 52.591 53.050 -0.048 0.000 0.855 316 N CB 0.197 38.572 38.487 -0.187 0.000 0.974 316 N HN 0.550 nan 8.380 nan 0.000 0.482 317 W N 2.188 123.573 121.300 0.142 0.000 2.210 317 W HA 0.236 4.896 4.660 -0.001 0.000 0.330 317 W C 0.436 176.994 176.519 0.066 0.000 1.334 317 W CA -0.210 57.208 57.345 0.120 0.000 1.227 317 W CB 0.573 30.154 29.460 0.201 0.000 1.178 317 W HN -0.275 nan 8.180 nan 0.000 0.560 318 K N 1.657 122.237 120.400 0.300 0.000 2.512 318 K HA 0.154 4.474 4.320 -0.000 0.000 0.263 318 K C -1.217 175.446 176.600 0.106 0.000 0.966 318 K CA -1.211 55.188 56.287 0.186 0.000 0.851 318 K CB 1.877 34.481 32.500 0.172 0.000 1.395 318 K HN 0.239 nan 8.250 nan 0.000 0.440 319 D N 1.320 121.747 120.400 0.044 0.000 2.450 319 D HA 0.018 4.658 4.640 -0.000 0.000 0.247 319 D C 0.696 177.006 176.300 0.017 0.000 1.162 319 D CA 0.300 54.274 54.000 -0.044 0.000 0.879 319 D CB 1.522 42.307 40.800 -0.026 0.000 1.163 319 D HN 0.666 nan 8.370 nan 0.000 0.472 320 A N 3.805 126.616 122.820 -0.015 0.000 1.970 320 A HA -0.006 4.313 4.320 -0.000 0.000 0.216 320 A C 1.255 178.692 177.584 -0.244 0.000 1.170 320 A CA 0.421 52.478 52.037 0.032 0.000 0.645 320 A CB 0.019 19.060 19.000 0.068 0.000 0.816 320 A HN 0.616 nan 8.150 nan 0.000 0.447 321 I N 1.590 121.777 120.570 -0.638 0.000 2.282 321 I HA 0.082 4.251 4.170 -0.000 0.000 0.290 321 I C 1.161 176.973 176.117 -0.508 0.000 1.090 321 I CA 0.056 60.722 61.300 -1.056 0.000 1.231 321 I CB 1.081 38.294 38.000 -1.312 0.000 1.434 321 I HN 0.308 nan 8.210 nan 0.000 0.487 322 S N 3.710 119.231 115.700 -0.297 0.000 2.501 322 S HA 0.057 4.526 4.470 -0.000 0.000 0.220 322 S C 0.659 175.132 174.600 -0.211 0.000 0.997 322 S CA -0.166 57.961 58.200 -0.122 0.000 0.919 322 S CB 0.292 63.568 63.200 0.126 0.000 0.778 322 S HN 0.415 nan 8.310 nan 0.000 0.523 323 V N 3.312 123.050 119.914 -0.293 0.000 2.686 323 V HA 0.598 4.718 4.120 -0.000 0.000 0.295 323 V C 0.331 176.312 176.094 -0.188 0.000 1.057 323 V CA -0.348 61.824 62.300 -0.214 0.000 1.012 323 V CB 1.533 33.261 31.823 -0.158 0.000 1.006 323 V HN 0.666 nan 8.190 nan 0.000 0.477 324 S N 5.790 121.419 115.700 -0.117 0.000 2.693 324 S HA 0.411 4.881 4.470 -0.000 0.000 0.276 324 S C 1.034 175.610 174.600 -0.040 0.000 1.192 324 S CA -0.686 57.458 58.200 -0.094 0.000 0.994 324 S CB 1.147 64.291 63.200 -0.094 0.000 1.012 324 S HN 0.644 nan 8.310 nan 0.000 0.550 325 L N 0.425 121.629 121.223 -0.031 0.000 2.079 325 L HA -0.088 4.251 4.340 -0.000 0.000 0.210 325 L C 1.646 178.525 176.870 0.015 0.000 1.081 325 L CA 1.793 56.636 54.840 0.005 0.000 0.752 325 L CB -0.815 41.244 42.059 0.000 0.000 0.896 325 L HN 0.840 nan 8.230 nan 0.000 0.433 326 D N -1.753 118.643 120.400 -0.008 0.000 2.395 326 D HA -0.017 4.623 4.640 -0.000 0.000 0.213 326 D C 0.754 177.045 176.300 -0.016 0.000 1.110 326 D CA -0.201 53.793 54.000 -0.009 0.000 0.835 326 D CB 0.110 40.898 40.800 -0.019 0.000 0.965 326 D HN 0.243 nan 8.370 nan 0.000 0.505 327 Q N -0.609 119.182 119.800 -0.015 0.000 2.481 327 Q HA -0.221 4.119 4.340 -0.000 0.000 0.258 327 Q C -0.618 175.339 176.000 -0.072 0.000 0.961 327 Q CA 0.801 56.589 55.803 -0.024 0.000 1.121 327 Q CB -1.236 27.508 28.738 0.010 0.000 1.503 327 Q HN 0.412 nan 8.270 nan 0.000 0.544 328 R N 0.318 120.759 120.500 -0.099 0.000 2.265 328 R HA 0.522 4.862 4.340 -0.000 0.000 0.328 328 R C -0.249 175.916 176.300 -0.226 0.000 0.969 328 R CA -0.187 55.828 56.100 -0.142 0.000 0.832 328 R CB 1.942 32.186 30.300 -0.093 0.000 1.139 328 R HN 0.037 nan 8.270 nan 0.000 0.457 329 S N 0.819 116.277 115.700 -0.403 0.000 2.738 329 S HA 0.036 4.506 4.470 -0.000 0.000 0.284 329 S C 1.326 175.723 174.600 -0.339 0.000 1.146 329 S CA -0.473 57.418 58.200 -0.515 0.000 0.997 329 S CB 1.416 63.882 63.200 -1.225 0.000 1.081 329 S HN 0.720 nan 8.310 nan 0.000 0.553 330 E N 1.492 121.549 120.200 -0.238 0.000 2.035 330 E HA -0.207 4.142 4.350 -0.000 0.000 0.204 330 E C 0.782 177.338 176.600 -0.074 0.000 1.025 330 E CA 2.515 58.848 56.400 -0.112 0.000 0.835 330 E CB -0.301 29.368 29.700 -0.051 0.000 0.764 330 E HN 0.750 nan 8.360 nan 0.000 0.457 331 N N -1.437 117.244 118.700 -0.032 0.000 2.235 331 N HA 0.190 4.930 4.740 -0.000 0.000 0.231 331 N C -1.253 174.356 175.510 0.166 0.000 1.177 331 N CA -0.093 52.997 53.050 0.067 0.000 0.874 331 N CB 0.885 39.439 38.487 0.111 0.000 1.097 331 N HN 0.261 nan 8.380 nan 0.000 0.518 332 Y N -2.504 117.800 120.300 0.006 0.000 2.624 332 Y HA 0.540 5.089 4.550 -0.000 0.000 0.334 332 Y C -1.935 173.966 175.900 0.001 0.000 1.155 332 Y CA -1.565 56.541 58.100 0.010 0.000 1.046 332 Y CB 0.819 39.284 38.460 0.009 0.000 1.316 332 Y HN -0.270 nan 8.280 nan 0.000 0.457 333 D N 1.326 121.822 120.400 0.161 0.000 2.225 333 D HA 0.252 4.892 4.640 -0.000 0.000 0.249 333 D C -0.847 175.569 176.300 0.192 0.000 1.052 333 D CA -0.444 53.591 54.000 0.059 0.000 0.909 333 D CB 1.387 42.225 40.800 0.064 0.000 1.186 333 D HN 0.647 nan 8.370 nan 0.000 0.431 334 E N 1.732 121.975 120.200 0.071 0.000 1.972 334 E HA 0.031 4.381 4.350 -0.000 0.000 0.292 334 E C 0.794 177.438 176.600 0.074 0.000 1.193 334 E CA -0.150 56.313 56.400 0.104 0.000 1.228 334 E CB 0.327 30.010 29.700 -0.029 0.000 1.167 334 E HN 0.299 nan 8.360 nan 0.000 0.479 335 L N 1.722 123.013 121.223 0.113 0.000 2.017 335 L HA -0.182 4.157 4.340 -0.000 0.000 0.208 335 L C 1.363 178.264 176.870 0.053 0.000 1.073 335 L CA 2.016 56.913 54.840 0.094 0.000 0.745 335 L CB 0.067 42.203 42.059 0.129 0.000 0.894 335 L HN 0.259 nan 8.230 nan 0.000 0.432 336 D N -0.778 119.621 120.400 -0.002 0.000 2.162 336 D HA -0.124 4.515 4.640 -0.000 0.000 0.203 336 D C 2.096 178.285 176.300 -0.185 0.000 0.967 336 D CA 1.036 55.023 54.000 -0.023 0.000 0.840 336 D CB 0.053 40.875 40.800 0.038 0.000 0.972 336 D HN 0.389 nan 8.370 nan 0.000 0.482 337 E N 0.552 120.476 120.200 -0.461 0.000 2.106 337 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 337 E C 2.079 178.604 176.600 -0.124 0.000 0.984 337 E CA 0.760 56.838 56.400 -0.537 0.000 0.806 337 E CB -0.152 29.221 29.700 -0.546 0.000 0.750 337 E HN 0.364 nan 8.360 nan 0.000 0.458 338 R N 0.493 120.987 120.500 -0.009 0.000 2.119 338 R HA 0.152 4.492 4.340 -0.000 0.000 0.222 338 R C 2.146 178.591 176.300 0.242 0.000 1.088 338 R CA 1.171 57.379 56.100 0.180 0.000 0.984 338 R CB -0.295 30.189 30.300 0.308 0.000 0.884 338 R HN 0.118 nan 8.270 nan 0.000 0.447 339 A N 1.374 124.281 122.820 0.145 0.000 1.969 339 A HA 0.070 4.389 4.320 -0.000 0.000 0.218 339 A C 2.393 180.069 177.584 0.152 0.000 1.169 339 A CA 1.362 53.484 52.037 0.142 0.000 0.635 339 A CB -0.490 18.569 19.000 0.098 0.000 0.810 339 A HN 0.552 nan 8.150 nan 0.000 0.445 340 A N -1.066 121.852 122.820 0.163 0.000 1.835 340 A HA -0.090 4.230 4.320 -0.000 0.000 0.213 340 A C 2.159 179.881 177.584 0.230 0.000 1.210 340 A CA 1.172 53.333 52.037 0.207 0.000 0.605 340 A CB -1.098 18.139 19.000 0.394 0.000 0.860 340 A HN 0.824 nan 8.150 nan 0.000 0.447 341 W N -0.062 121.196 121.300 -0.070 0.000 2.335 341 W HA -0.202 4.457 4.660 -0.001 0.000 0.311 341 W C 1.096 177.483 176.519 -0.220 0.000 1.213 341 W CA 1.547 58.754 57.345 -0.231 0.000 1.274 341 W CB -0.279 28.843 29.460 -0.563 0.000 1.148 341 W HN 0.326 nan 8.180 nan 0.000 0.498 342 F N -0.455 119.484 119.950 -0.018 0.000 2.802 342 F HA -0.052 4.475 4.527 -0.000 0.000 0.300 342 F C 1.800 177.531 175.800 -0.115 0.000 1.168 342 F CA 0.454 58.343 58.000 -0.186 0.000 1.433 342 F CB -1.502 37.446 39.000 -0.087 0.000 1.115 342 F HN -0.042 nan 8.300 nan 0.000 0.582 343 Y N 1.663 121.950 120.300 -0.021 0.000 2.420 343 Y HA -0.070 4.480 4.550 -0.000 0.000 0.292 343 Y C 1.865 177.713 175.900 -0.087 0.000 1.119 343 Y CA 1.538 59.606 58.100 -0.053 0.000 1.229 343 Y CB -0.085 38.328 38.460 -0.078 0.000 1.026 343 Y HN 0.296 nan 8.280 nan 0.000 0.554 344 E N -0.864 119.273 120.200 -0.104 0.000 2.562 344 E HA 0.506 4.856 4.350 -0.000 0.000 0.214 344 E C 0.168 176.611 176.600 -0.263 0.000 0.979 344 E CA 0.218 56.530 56.400 -0.146 0.000 1.002 344 E CB 0.579 30.311 29.700 0.053 0.000 1.048 344 E HN 0.173 nan 8.360 nan 0.000 0.488 345 A N 0.826 123.355 122.820 -0.485 0.000 2.593 345 A HA 0.711 5.031 4.320 -0.000 0.000 0.290 345 A C -1.785 175.555 177.584 -0.408 0.000 1.126 345 A CA -0.754 50.884 52.037 -0.664 0.000 0.695 345 A CB 1.677 19.652 19.000 -1.708 0.000 1.290 345 A HN 0.162 nan 8.150 nan 0.000 0.414 346 I N 0.814 121.269 120.570 -0.192 0.000 2.545 346 I HA 0.690 4.859 4.170 -0.000 0.000 0.292 346 I C 0.180 176.337 176.117 0.067 0.000 1.040 346 I CA 1.315 62.614 61.300 -0.002 0.000 1.068 346 I CB 1.993 40.017 38.000 0.039 0.000 1.251 346 I HN 2.085 nan 8.210 nan 0.000 0.424 347 T N 2.855 117.482 114.554 0.121 0.000 0.541 347 T HA 0.038 4.387 4.350 -0.000 0.000 0.774 347 T C -1.112 173.870 174.700 0.470 0.000 0.992 347 T CA -0.106 62.102 62.100 0.180 0.000 4.077 347 T CB -1.349 67.588 68.868 0.116 0.000 2.303 347 T HN 1.875 nan 8.240 nan 0.000 0.398 348 V N 1.193 121.308 119.914 0.335 0.000 3.204 348 V HA 0.920 5.040 4.120 -0.000 0.000 0.298 348 V C -0.574 175.595 176.094 0.124 0.000 1.328 348 V CA 1.007 63.452 62.300 0.240 0.000 1.035 348 V CB 2.046 34.014 31.823 0.241 0.000 1.095 348 V HN 2.697 nan 8.190 nan 0.000 0.442 349 S N 3.935 119.665 115.700 0.050 0.000 2.611 349 S HA 0.403 4.872 4.470 -0.000 0.000 0.270 349 S C 0.433 175.048 174.600 0.025 0.000 1.131 349 S CA -0.190 58.042 58.200 0.052 0.000 0.826 349 S CB 1.393 64.644 63.200 0.084 0.000 1.095 349 S HN 1.308 nan 8.310 nan 0.000 0.461 350 R N 0.814 121.348 120.500 0.056 0.000 2.120 350 R HA 0.150 4.490 4.340 -0.000 0.000 0.234 350 R C 1.135 177.496 176.300 0.103 0.000 1.123 350 R CA 1.051 57.199 56.100 0.079 0.000 0.975 350 R CB -1.301 29.071 30.300 0.120 0.000 0.866 350 R HN 0.728 nan 8.270 nan 0.000 0.446 354 S N 1.155 116.859 115.700 0.007 0.000 2.558 354 S HA 0.029 4.499 4.470 -0.000 0.000 0.291 354 S C 1.094 175.687 174.600 -0.011 0.000 1.306 354 S CA 0.954 59.209 58.200 0.091 0.000 1.056 354 S CB 0.401 63.650 63.200 0.082 0.000 0.836 354 S HN 0.458 nan 8.310 nan 0.000 0.504 355 T N 2.053 116.534 114.554 -0.122 0.000 3.144 355 T HA 0.367 4.716 4.350 -0.000 0.000 0.290 355 T C -0.016 174.405 174.700 -0.465 0.000 0.966 355 T CA -0.434 61.240 62.100 -0.710 0.000 0.907 355 T CB -0.047 68.562 68.868 -0.432 0.000 1.152 355 T HN 0.416 nan 8.240 nan 0.000 0.532 356 I N 2.790 123.438 120.570 0.130 0.000 2.339 356 I HA 0.451 4.621 4.170 -0.000 0.000 0.290 356 I C -2.789 173.647 176.117 0.531 0.000 0.994 356 I CA -3.299 58.171 61.300 0.283 0.000 1.191 356 I CB 1.166 39.268 38.000 0.171 0.000 1.343 356 I HN -0.148 nan 8.210 nan 0.000 0.458 357 P HA 0.073 nan 4.420 nan 0.000 0.260 357 P C 0.928 178.361 177.300 0.222 0.000 1.172 357 P CA 0.803 64.087 63.100 0.307 0.000 0.760 357 P CB 0.454 32.273 31.700 0.199 0.000 0.773 358 G N 2.098 110.989 108.800 0.151 0.000 2.155 358 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.257 358 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.257 358 G C -0.168 174.876 174.900 0.241 0.000 0.983 358 G CA -0.157 45.034 45.100 0.152 0.000 0.676 358 G HN 0.547 nan 8.290 nan 0.000 0.528 359 F N 1.045 121.069 119.950 0.123 0.000 2.508 359 F HA 0.626 5.152 4.527 -0.001 0.000 0.325 359 F C 1.091 176.967 175.800 0.127 0.000 1.090 359 F CA 0.592 58.663 58.000 0.119 0.000 0.945 359 F CB 1.416 40.481 39.000 0.108 0.000 1.156 359 F HN 1.132 nan 8.300 nan 0.000 0.463 360 G N 4.443 112.733 108.800 -0.849 0.000 2.594 360 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.297 360 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.297 360 G C -0.914 173.819 174.900 -0.280 0.000 1.273 360 G CA 0.609 45.270 45.100 -0.731 0.000 0.974 360 G HN 0.908 nan 8.290 nan 0.000 0.552 361 Q N -1.015 118.652 119.800 -0.222 0.000 2.553 361 Q HA 0.857 5.197 4.340 -0.000 0.000 0.293 361 Q C -0.349 175.629 176.000 -0.038 0.000 1.038 361 Q CA -0.862 54.828 55.803 -0.188 0.000 0.777 361 Q CB 1.826 30.358 28.738 -0.343 0.000 1.487 361 Q HN 0.579 nan 8.270 nan 0.000 0.426 362 R N 0.558 121.043 120.500 -0.026 0.000 2.564 362 R HA 0.450 4.790 4.340 -0.000 0.000 0.284 362 R C -1.591 174.787 176.300 0.129 0.000 1.031 362 R CA -0.502 55.655 56.100 0.095 0.000 0.904 362 R CB 1.357 31.672 30.300 0.026 0.000 1.199 362 R HN 0.704 nan 8.270 nan 0.000 0.443 363 Y N 2.829 123.088 120.300 -0.069 0.000 2.341 363 Y HA 0.531 5.080 4.550 -0.001 0.000 0.337 363 Y C 0.415 176.303 175.900 -0.020 0.000 1.014 363 Y CA -0.811 57.257 58.100 -0.052 0.000 1.111 363 Y CB 1.927 40.250 38.460 -0.228 0.000 1.194 363 Y HN 0.191 nan 8.280 nan 0.000 0.462 364 L N 4.318 125.710 121.223 0.281 0.000 2.365 364 L HA 0.698 5.037 4.340 -0.000 0.000 0.273 364 L C -0.992 176.237 176.870 0.599 0.000 1.000 364 L CA -1.058 53.959 54.840 0.294 0.000 0.819 364 L CB 2.100 44.253 42.059 0.156 0.000 1.284 364 L HN 0.404 nan 8.230 nan 0.000 0.418 365 V N 2.170 122.410 119.914 0.544 0.000 2.823 365 V HA 0.771 4.891 4.120 -0.000 0.000 0.312 365 V C -0.735 175.398 176.094 0.066 0.000 1.072 365 V CA -0.022 62.562 62.300 0.473 0.000 0.937 365 V CB 2.456 34.529 31.823 0.417 0.000 1.013 365 V HN 0.847 nan 8.190 nan 0.000 0.430 366 T N 4.350 118.697 114.554 -0.345 0.000 2.956 366 T HA 0.587 4.937 4.350 -0.000 0.000 0.312 366 T C -0.872 173.427 174.700 -0.668 0.000 1.151 366 T CA -0.118 61.583 62.100 -0.666 0.000 1.024 366 T CB 1.295 69.439 68.868 -1.206 0.000 1.140 366 T HN 0.622 nan 8.240 nan 0.000 0.473 367 Y N 1.362 121.557 120.300 -0.175 0.000 2.471 367 Y HA 0.462 5.012 4.550 -0.001 0.000 0.249 367 Y C 1.034 176.821 175.900 -0.188 0.000 1.116 367 Y CA -0.632 57.382 58.100 -0.144 0.000 1.240 367 Y CB 0.813 39.241 38.460 -0.055 0.000 1.251 367 Y HN 0.418 nan 8.280 nan 0.000 0.527 368 Q N 0.611 120.302 119.800 -0.183 0.000 2.433 368 Q HA 0.314 4.654 4.340 -0.000 0.000 0.279 368 Q C -1.170 174.617 176.000 -0.355 0.000 1.105 368 Q CA -1.196 54.443 55.803 -0.273 0.000 0.815 368 Q CB 2.005 30.562 28.738 -0.301 0.000 1.403 368 Q HN 0.138 nan 8.270 nan 0.000 0.435 369 D N -0.723 119.503 120.400 -0.290 0.000 2.451 369 D HA 0.046 4.685 4.640 -0.000 0.000 0.259 369 D C 0.766 176.990 176.300 -0.128 0.000 1.201 369 D CA -0.352 53.533 54.000 -0.191 0.000 1.028 369 D CB 0.413 41.204 40.800 -0.015 0.000 1.095 369 D HN 0.481 nan 8.370 nan 0.000 0.539 370 S N -1.306 114.361 115.700 -0.055 0.000 2.493 370 S HA -0.175 4.295 4.470 -0.000 0.000 0.243 370 S C 0.726 175.294 174.600 -0.054 0.000 0.991 370 S CA 0.814 58.989 58.200 -0.041 0.000 0.957 370 S CB -0.401 62.798 63.200 -0.002 0.000 0.756 370 S HN 0.480 nan 8.310 nan 0.000 0.521 371 D N 0.823 121.184 120.400 -0.064 0.000 2.350 371 D HA 0.238 4.878 4.640 -0.000 0.000 0.213 371 D C 1.514 177.742 176.300 -0.120 0.000 1.031 371 D CA 0.816 54.771 54.000 -0.075 0.000 0.861 371 D CB 0.275 41.037 40.800 -0.063 0.000 0.926 371 D HN 0.615 nan 8.370 nan 0.000 0.520 372 G N 1.305 110.009 108.800 -0.161 0.000 2.175 372 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.244 372 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.244 372 G C 0.084 174.770 174.900 -0.356 0.000 0.982 372 G CA -0.318 44.636 45.100 -0.244 0.000 0.641 372 G HN 0.331 nan 8.290 nan 0.000 0.527 373 N N -0.374 118.167 118.700 -0.265 0.000 2.524 373 N HA 0.462 5.202 4.740 -0.000 0.000 0.283 373 N C 0.167 175.537 175.510 -0.233 0.000 1.142 373 N CA -0.563 52.327 53.050 -0.267 0.000 0.984 373 N CB 0.479 38.904 38.487 -0.103 0.000 1.155 373 N HN 0.370 nan 8.380 nan 0.000 0.467 374 W N 1.560 122.797 121.300 -0.105 0.000 2.193 374 W HA 0.095 4.755 4.660 -0.000 0.000 0.338 374 W C 0.103 176.487 176.519 -0.225 0.000 1.310 374 W CA -0.814 56.426 57.345 -0.175 0.000 1.243 374 W CB 0.253 29.635 29.460 -0.129 0.000 1.165 374 W HN 0.167 nan 8.180 nan 0.000 0.566 375 L N 3.814 124.907 121.223 -0.216 0.000 2.418 375 L HA 0.174 4.514 4.340 -0.000 0.000 0.274 375 L C 0.536 177.180 176.870 -0.377 0.000 1.135 375 L CA 0.251 54.661 54.840 -0.716 0.000 0.870 375 L CB 0.331 41.327 42.059 -1.771 0.000 1.154 375 L HN 0.351 nan 8.230 nan 0.000 0.462 376 S N 1.360 117.161 115.700 0.169 0.000 2.521 376 S HA 0.465 4.935 4.470 -0.000 0.000 0.295 376 S C 1.027 175.974 174.600 0.579 0.000 1.098 376 S CA -0.309 58.094 58.200 0.340 0.000 0.999 376 S CB 1.787 65.167 63.200 0.300 0.000 1.034 376 S HN 0.786 nan 8.310 nan 0.000 0.483 377 G N 2.728 111.841 108.800 0.522 0.000 2.527 377 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.219 377 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.219 377 G C 1.191 176.220 174.900 0.215 0.000 1.117 377 G CA 1.033 46.371 45.100 0.397 0.000 0.759 377 G HN 0.846 nan 8.290 nan 0.000 0.556 378 E N 0.258 120.488 120.200 0.051 0.000 2.371 378 E HA -0.044 4.306 4.350 -0.000 0.000 0.194 378 E C 0.123 176.661 176.600 -0.104 0.000 1.012 378 E CA 0.117 56.470 56.400 -0.079 0.000 0.860 378 E CB -0.293 29.283 29.700 -0.206 0.000 0.811 378 E HN 0.431 nan 8.360 nan 0.000 0.502 379 H N 0.961 120.119 119.070 0.148 0.000 2.495 379 H HA 0.385 4.941 4.556 -0.000 0.000 0.350 379 H C -0.288 174.985 175.328 -0.091 0.000 1.202 379 H CA -0.181 55.832 56.048 -0.059 0.000 1.322 379 H CB 1.262 30.860 29.762 -0.272 0.000 1.544 379 H HN -0.118 nan 8.280 nan 0.000 0.565 380 T N 2.362 116.870 114.554 -0.076 0.000 2.779 380 T HA 0.417 4.767 4.350 -0.000 0.000 0.280 380 T C -0.613 174.037 174.700 -0.085 0.000 0.987 380 T CA -0.484 61.655 62.100 0.064 0.000 0.966 380 T CB 0.220 69.164 68.868 0.126 0.000 0.933 380 T HN 0.291 nan 8.240 nan 0.000 0.442 381 Y N 1.177 121.754 120.300 0.462 0.000 2.630 381 Y HA 0.690 5.239 4.550 -0.000 0.000 0.337 381 Y C 0.298 176.460 175.900 0.436 0.000 1.051 381 Y CA -1.221 57.131 58.100 0.420 0.000 1.121 381 Y CB 1.752 40.476 38.460 0.440 0.000 1.299 381 Y HN 0.384 nan 8.280 nan 0.000 0.498 382 K N 1.683 122.347 120.400 0.440 0.000 2.513 382 K HA 0.584 4.904 4.320 -0.000 0.000 0.251 382 K C -2.385 174.325 176.600 0.184 0.000 0.939 382 K CA -0.803 55.539 56.287 0.092 0.000 0.793 382 K CB 1.733 34.164 32.500 -0.115 0.000 1.241 382 K HN 0.609 nan 8.250 nan 0.000 0.431 383 L N 4.450 125.778 121.223 0.175 0.000 2.316 383 L HA 0.360 4.700 4.340 -0.000 0.000 0.280 383 L C -1.269 175.671 176.870 0.116 0.000 1.006 383 L CA -0.340 54.657 54.840 0.262 0.000 0.836 383 L CB 0.873 43.225 42.059 0.487 0.000 1.221 383 L HN 0.745 nan 8.230 nan 0.000 0.418 384 H N 4.000 123.068 119.070 -0.002 0.000 2.846 384 H HA 0.453 5.009 4.556 -0.000 0.000 0.278 384 H C -1.024 174.254 175.328 -0.084 0.000 1.117 384 H CA -0.207 55.807 56.048 -0.057 0.000 1.406 384 H CB 0.654 30.373 29.762 -0.072 0.000 1.445 384 H HN 0.426 nan 8.280 nan 0.000 0.469 385 V N 9.211 128.906 119.914 -0.365 0.000 2.368 385 V HA 0.214 4.333 4.120 -0.000 0.000 0.266 385 V C -1.937 173.929 176.094 -0.381 0.000 1.045 385 V CA -1.742 60.353 62.300 -0.341 0.000 0.899 385 V CB 0.748 32.364 31.823 -0.346 0.000 1.006 385 V HN 0.817 nan 8.190 nan 0.000 0.470 386 P HA 0.153 nan 4.420 nan 0.000 0.269 386 P C -0.045 177.327 177.300 0.121 0.000 1.217 386 P CA 0.091 63.085 63.100 -0.177 0.000 0.783 386 P CB 0.541 31.977 31.700 -0.441 0.000 0.898 387 A N 2.334 125.225 122.820 0.119 0.000 2.386 387 A HA 0.161 4.480 4.320 -0.000 0.000 0.246 387 A C 0.472 178.229 177.584 0.289 0.000 1.089 387 A CA -0.130 52.010 52.037 0.171 0.000 0.790 387 A CB -0.695 18.377 19.000 0.121 0.000 1.042 387 A HN 0.753 nan 8.150 nan 0.000 0.497 388 N N -1.157 117.650 118.700 0.179 0.000 2.727 388 N HA -0.133 4.607 4.740 -0.000 0.000 0.251 388 N C -0.314 175.132 175.510 -0.107 0.000 1.040 388 N CA 0.890 53.998 53.050 0.097 0.000 0.712 388 N CB -1.765 36.797 38.487 0.126 0.000 0.912 388 N HN 0.499 nan 8.380 nan 0.000 0.545 389 V N 1.672 121.491 119.914 -0.158 0.000 2.557 389 V HA 0.012 4.131 4.120 -0.000 0.000 0.301 389 V C -0.958 174.812 176.094 -0.539 0.000 1.026 389 V CA -0.413 61.519 62.300 -0.613 0.000 1.137 389 V CB 0.516 32.116 31.823 -0.371 0.000 0.917 389 V HN 0.219 nan 8.190 nan 0.000 0.484 390 P HA 0.244 nan 4.420 nan 0.000 0.232 390 P C -0.456 176.730 177.300 -0.190 0.000 1.738 390 P CA 0.234 63.058 63.100 -0.460 0.000 0.948 390 P CB 0.156 31.520 31.700 -0.561 0.000 1.943 391 A N 0.905 123.707 122.820 -0.030 0.000 2.357 391 A HA 0.442 4.762 4.320 -0.000 0.000 0.295 391 A C 1.238 178.874 177.584 0.085 0.000 1.121 391 A CA -0.360 51.733 52.037 0.093 0.000 0.742 391 A CB 1.093 20.232 19.000 0.231 0.000 1.181 391 A HN 0.191 nan 8.150 nan 0.000 0.454 392 S N 2.319 118.059 115.700 0.067 0.000 2.428 392 S HA -0.132 4.338 4.470 -0.000 0.000 0.230 392 S C 1.385 176.059 174.600 0.123 0.000 1.014 392 S CA 1.505 59.753 58.200 0.080 0.000 0.957 392 S CB -0.139 63.103 63.200 0.071 0.000 0.784 392 S HN 0.710 nan 8.310 nan 0.000 0.499 393 N N 1.194 119.994 118.700 0.167 0.000 2.433 393 N HA 0.278 5.018 4.740 -0.000 0.000 0.213 393 N C 0.224 175.939 175.510 0.342 0.000 1.032 393 N CA 1.118 54.314 53.050 0.242 0.000 1.047 393 N CB 0.301 38.967 38.487 0.299 0.000 1.293 393 N HN 0.599 nan 8.380 nan 0.000 0.524 394 F N -1.849 118.150 119.950 0.082 0.000 2.926 394 F HA 0.550 5.076 4.527 -0.001 0.000 0.321 394 F C -1.628 174.270 175.800 0.164 0.000 1.168 394 F CA -1.461 56.544 58.000 0.009 0.000 0.890 394 F CB 0.714 39.594 39.000 -0.199 0.000 1.357 394 F HN 0.039 nan 8.300 nan 0.000 0.468 395 W N 1.138 122.411 121.300 -0.045 0.000 2.975 395 W HA 0.830 5.489 4.660 -0.000 0.000 0.342 395 W C -1.713 174.640 176.519 -0.276 0.000 1.168 395 W CA -0.968 56.164 57.345 -0.355 0.000 1.141 395 W CB 1.018 30.214 29.460 -0.439 0.000 1.445 395 W HN 1.186 nan 8.180 nan 0.000 0.560 396 S N 0.146 115.707 115.700 -0.231 0.000 2.565 396 S HA 0.541 5.010 4.470 -0.000 0.000 0.269 396 S C -1.503 172.965 174.600 -0.219 0.000 1.153 396 S CA -0.600 57.506 58.200 -0.158 0.000 0.835 396 S CB 2.073 65.297 63.200 0.039 0.000 1.122 396 S HN 0.689 nan 8.310 nan 0.000 0.462 397 T N 1.638 116.194 114.554 0.004 0.000 2.864 397 T HA 0.646 4.995 4.350 -0.000 0.000 0.299 397 T C -1.032 173.719 174.700 0.086 0.000 1.011 397 T CA -0.158 62.038 62.100 0.159 0.000 0.975 397 T CB 0.806 69.930 68.868 0.425 0.000 0.962 397 T HN 0.750 nan 8.240 nan 0.000 0.448 398 T N 4.371 118.954 114.554 0.049 0.000 2.823 398 T HA 0.571 4.920 4.350 -0.000 0.000 0.279 398 T C -0.206 174.195 174.700 -0.498 0.000 0.998 398 T CA -0.561 61.396 62.100 -0.238 0.000 0.994 398 T CB 1.469 70.207 68.868 -0.217 0.000 0.960 398 T HN 0.508 nan 8.240 nan 0.000 0.448 399 V N 3.912 123.454 119.914 -0.619 0.000 2.481 399 V HA 0.495 4.615 4.120 -0.000 0.000 0.286 399 V C -1.077 174.484 176.094 -0.887 0.000 1.042 399 V CA -0.639 61.301 62.300 -0.601 0.000 0.928 399 V CB 0.528 32.041 31.823 -0.516 0.000 0.986 399 V HN 0.775 nan 8.190 nan 0.000 0.462 400 Y N 2.115 122.138 120.300 -0.461 0.000 2.499 400 Y HA 0.438 4.988 4.550 -0.000 0.000 0.347 400 Y C 0.170 175.840 175.900 -0.383 0.000 0.987 400 Y CA -1.673 56.090 58.100 -0.562 0.000 1.044 400 Y CB 1.293 39.129 38.460 -1.041 0.000 1.245 400 Y HN 0.742 nan 8.280 nan 0.000 0.461 401 D N 1.689 122.082 120.400 -0.012 0.000 2.304 401 D HA 0.003 4.643 4.640 -0.000 0.000 0.250 401 D C 0.726 177.156 176.300 0.217 0.000 1.107 401 D CA -0.159 53.895 54.000 0.089 0.000 0.885 401 D CB 1.898 42.725 40.800 0.046 0.000 1.192 401 D HN 0.691 nan 8.370 nan 0.000 0.436 402 E N 2.947 123.308 120.200 0.269 0.000 2.058 402 E HA -0.282 4.068 4.350 -0.000 0.000 0.194 402 E C 1.287 178.008 176.600 0.203 0.000 0.997 402 E CA 1.214 57.789 56.400 0.291 0.000 0.801 402 E CB -0.205 29.529 29.700 0.058 0.000 0.746 402 E HN 0.640 nan 8.360 nan 0.000 0.450 403 N N 0.648 119.413 118.700 0.110 0.000 2.018 403 N HA -0.152 4.588 4.740 -0.000 0.000 0.196 403 N C 1.270 176.795 175.510 0.025 0.000 1.043 403 N CA 2.361 55.449 53.050 0.064 0.000 0.856 403 N CB -0.255 38.250 38.487 0.030 0.000 1.042 403 N HN 0.217 nan 8.380 nan 0.000 0.423 404 N N -0.421 118.275 118.700 -0.006 0.000 2.254 404 N HA 0.093 4.833 4.740 -0.000 0.000 0.190 404 N C -0.663 174.779 175.510 -0.113 0.000 1.107 404 N CA -0.139 52.856 53.050 -0.091 0.000 0.869 404 N CB 0.361 38.780 38.487 -0.113 0.000 0.983 404 N HN 0.173 nan 8.380 nan 0.000 0.487 405 R N 0.273 120.784 120.500 0.017 0.000 3.405 405 R HA -0.199 4.141 4.340 -0.000 0.000 0.258 405 R C -0.815 175.429 176.300 -0.093 0.000 1.030 405 R CA 0.688 56.829 56.100 0.068 0.000 0.691 405 R CB -3.000 27.328 30.300 0.046 0.000 1.093 405 R HN 0.330 nan 8.270 nan 0.000 0.448 409 I N 6.646 127.147 120.570 -0.115 0.000 2.312 409 I HA 0.373 4.542 4.170 -0.000 0.000 0.290 409 I C -0.739 175.313 176.117 -0.109 0.000 1.008 409 I CA -0.340 60.902 61.300 -0.097 0.000 1.226 409 I CB 1.116 39.077 38.000 -0.065 0.000 1.371 409 I HN 0.537 nan 8.210 nan 0.000 0.468 410 N N 3.290 121.913 118.700 -0.129 0.000 2.571 410 N HA 0.330 5.070 4.740 -0.000 0.000 0.273 410 N C -0.118 175.332 175.510 -0.099 0.000 1.340 410 N CA -0.847 52.123 53.050 -0.133 0.000 0.789 410 N CB 0.729 39.081 38.487 -0.225 0.000 1.514 410 N HN 0.199 nan 8.380 nan 0.000 0.499 411 D N -0.035 120.323 120.400 -0.069 0.000 2.144 411 D HA -0.085 4.555 4.640 -0.000 0.000 0.199 411 D C 1.740 178.017 176.300 -0.038 0.000 0.984 411 D CA 1.789 55.772 54.000 -0.029 0.000 0.834 411 D CB -0.587 40.222 40.800 0.014 0.000 0.955 411 D HN 0.686 nan 8.370 nan 0.000 0.465 412 A N 0.306 123.075 122.820 -0.085 0.000 1.917 412 A HA 0.038 4.358 4.320 -0.000 0.000 0.219 412 A C 1.999 179.524 177.584 -0.097 0.000 1.182 412 A CA 2.514 54.493 52.037 -0.097 0.000 0.633 412 A CB -0.686 18.139 19.000 -0.292 0.000 0.819 412 A HN 0.395 nan 8.150 nan 0.000 0.448 413 G N -2.308 106.416 108.800 -0.127 0.000 2.131 413 G HA2 -0.048 3.911 3.960 -0.000 0.000 0.223 413 G HA3 -0.048 3.911 3.960 -0.000 0.000 0.223 413 G C 0.179 175.011 174.900 -0.114 0.000 0.990 413 G CA 0.750 45.800 45.100 -0.083 0.000 0.671 413 G HN 1.610 nan 8.290 nan 0.000 0.521 414 S N 0.246 115.794 115.700 -0.254 0.000 2.619 414 S HA 0.747 5.217 4.470 -0.000 0.000 0.280 414 S C -2.143 172.135 174.600 -0.536 0.000 1.150 414 S CA -0.448 57.493 58.200 -0.431 0.000 0.978 414 S CB 2.365 65.311 63.200 -0.422 0.000 1.041 414 S HN 0.069 nan 8.310 nan 0.000 0.485 415 P HA 0.316 nan 4.420 nan 0.000 0.266 415 P C -0.530 176.426 177.300 -0.573 0.000 1.381 415 P CA 0.174 62.949 63.100 -0.541 0.000 0.940 415 P CB -0.012 31.428 31.700 -0.434 0.000 1.435 416 D N -0.444 119.545 120.400 -0.685 0.000 2.570 416 D HA 0.456 5.096 4.640 -0.000 0.000 0.244 416 D C -1.312 174.768 176.300 -0.367 0.000 1.178 416 D CA -0.640 53.066 54.000 -0.490 0.000 0.881 416 D CB 1.482 41.984 40.800 -0.496 0.000 1.453 416 D HN -0.320 nan 8.370 nan 0.000 0.447 417 I N 2.118 122.560 120.570 -0.213 0.000 2.500 417 I HA 0.321 4.491 4.170 -0.000 0.000 0.286 417 I C -0.757 175.241 176.117 -0.197 0.000 1.063 417 I CA -0.515 60.683 61.300 -0.169 0.000 1.062 417 I CB 0.949 38.888 38.000 -0.101 0.000 1.223 417 I HN 0.390 nan 8.210 nan 0.000 0.435 418 S N 3.275 118.826 115.700 -0.247 0.000 2.532 418 S HA 0.393 4.862 4.470 -0.000 0.000 0.301 418 S C 1.089 175.351 174.600 -0.564 0.000 1.083 418 S CA -0.175 57.819 58.200 -0.342 0.000 1.025 418 S CB 1.505 64.620 63.200 -0.141 0.000 1.056 418 S HN 0.654 nan 8.310 nan 0.000 0.494 419 S N 3.407 118.576 115.700 -0.884 0.000 2.555 419 S HA 0.042 4.512 4.470 -0.000 0.000 0.230 419 S C 1.365 175.733 174.600 -0.386 0.000 0.978 419 S CA 0.214 57.922 58.200 -0.820 0.000 0.934 419 S CB -0.316 62.195 63.200 -1.148 0.000 0.766 419 S HN 0.758 nan 8.310 nan 0.000 0.533 420 R N 0.944 121.220 120.500 -0.373 0.000 2.275 420 R HA 0.221 4.561 4.340 -0.000 0.000 0.199 420 R C 0.912 177.073 176.300 -0.231 0.000 0.989 420 R CA 0.321 56.218 56.100 -0.338 0.000 1.016 420 R CB 0.035 30.020 30.300 -0.525 0.000 0.918 420 R HN 0.446 nan 8.270 nan 0.000 0.473 421 K N 1.227 121.502 120.400 -0.208 0.000 2.118 421 K HA 0.024 4.344 4.320 -0.000 0.000 0.264 421 K C -0.215 176.329 176.600 -0.094 0.000 1.000 421 K CA -0.399 55.810 56.287 -0.131 0.000 0.929 421 K CB 0.772 33.205 32.500 -0.113 0.000 1.021 421 K HN -0.236 nan 8.250 nan 0.000 0.463 422 N N 3.847 122.514 118.700 -0.055 0.000 2.819 422 N HA 0.087 4.827 4.740 -0.000 0.000 0.284 422 N C -0.779 174.730 175.510 -0.001 0.000 1.196 422 N CA -0.042 52.992 53.050 -0.027 0.000 1.114 422 N CB -0.395 38.080 38.487 -0.020 0.000 1.437 422 N HN 0.415 nan 8.380 nan 0.000 0.518 423 L N 0.678 121.906 121.223 0.009 0.000 2.466 423 L HA 0.217 4.557 4.340 -0.000 0.000 0.257 423 L C 1.020 177.942 176.870 0.088 0.000 1.189 423 L CA -0.547 54.330 54.840 0.060 0.000 0.813 423 L CB 0.468 42.575 42.059 0.080 0.000 1.118 423 L HN 0.317 nan 8.230 nan 0.000 0.471 424 K N 1.276 121.753 120.400 0.128 0.000 2.316 424 K HA 0.345 4.664 4.320 -0.000 0.000 0.289 424 K C -1.180 175.531 176.600 0.185 0.000 1.070 424 K CA -0.411 55.948 56.287 0.119 0.000 0.928 424 K CB 0.739 33.286 32.500 0.078 0.000 1.039 424 K HN 0.323 nan 8.250 nan 0.000 0.480 425 V N 4.912 124.912 119.914 0.144 0.000 2.427 425 V HA 0.160 4.280 4.120 -0.000 0.000 0.286 425 V C 0.191 176.376 176.094 0.152 0.000 1.034 425 V CA -1.136 61.259 62.300 0.158 0.000 0.893 425 V CB 1.316 33.217 31.823 0.130 0.000 0.982 425 V HN 0.831 nan 8.190 nan 0.000 0.452 426 N N 2.034 120.837 118.700 0.172 0.000 2.326 426 N HA 0.049 4.789 4.740 -0.000 0.000 0.239 426 N C 1.523 177.106 175.510 0.122 0.000 1.301 426 N CA 0.153 53.302 53.050 0.165 0.000 0.909 426 N CB 0.677 39.279 38.487 0.191 0.000 1.156 426 N HN 0.673 nan 8.380 nan 0.000 0.462 427 S N 0.250 116.015 115.700 0.108 0.000 2.370 427 S HA -0.196 4.273 4.470 -0.000 0.000 0.226 427 S C 0.848 175.496 174.600 0.080 0.000 1.033 427 S CA 1.826 60.076 58.200 0.083 0.000 1.011 427 S CB -0.388 62.855 63.200 0.071 0.000 0.852 427 S HN 0.693 nan 8.310 nan 0.000 0.457 428 D N -0.735 119.719 120.400 0.090 0.000 2.363 428 D HA 0.231 4.871 4.640 -0.000 0.000 0.226 428 D C 1.292 177.643 176.300 0.085 0.000 1.020 428 D CA 0.893 54.942 54.000 0.083 0.000 0.892 428 D CB -0.761 40.092 40.800 0.088 0.000 0.900 428 D HN 0.522 nan 8.370 nan 0.000 0.531 429 G N -0.229 108.627 108.800 0.093 0.000 2.195 429 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.246 429 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.246 429 G C 0.473 175.432 174.900 0.099 0.000 0.984 429 G CA 0.351 45.510 45.100 0.098 0.000 0.633 429 G HN 0.827 nan 8.290 nan 0.000 0.525 430 S N -0.296 115.446 115.700 0.070 0.000 2.645 430 S HA 0.791 5.260 4.470 -0.000 0.000 0.266 430 S C 0.043 174.657 174.600 0.023 0.000 1.258 430 S CA -0.417 57.767 58.200 -0.027 0.000 0.990 430 S CB 1.903 64.987 63.200 -0.193 0.000 0.967 430 S HN 0.712 nan 8.310 nan 0.000 0.556 431 I N 0.969 121.517 120.570 -0.037 0.000 2.534 431 I HA 0.336 4.505 4.170 -0.000 0.000 0.288 431 I C -1.188 174.946 176.117 0.029 0.000 1.077 431 I CA -0.687 60.678 61.300 0.108 0.000 1.051 431 I CB 2.112 40.294 38.000 0.304 0.000 1.234 431 I HN 0.600 nan 8.210 nan 0.000 0.425 432 D N 6.052 126.495 120.400 0.072 0.000 2.233 432 D HA 0.405 5.044 4.640 -0.000 0.000 0.240 432 D C -0.517 175.728 176.300 -0.091 0.000 1.074 432 D CA -0.162 53.788 54.000 -0.083 0.000 0.838 432 D CB 2.816 43.480 40.800 -0.227 0.000 1.124 432 D HN 0.029 nan 8.370 nan 0.000 0.475 433 V N 2.997 122.818 119.914 -0.155 0.000 2.513 433 V HA 0.380 4.500 4.120 -0.000 0.000 0.299 433 V C -0.794 175.060 176.094 -0.399 0.000 1.035 433 V CA -0.640 61.571 62.300 -0.149 0.000 0.889 433 V CB 1.143 32.923 31.823 -0.072 0.000 0.988 433 V HN 0.416 nan 8.190 nan 0.000 0.440 434 Y N 2.528 122.731 120.300 -0.163 0.000 2.499 434 Y HA 0.666 5.216 4.550 -0.001 0.000 0.347 434 Y C -0.342 175.480 175.900 -0.130 0.000 0.987 434 Y CA -0.459 57.653 58.100 0.020 0.000 1.044 434 Y CB 2.028 40.554 38.460 0.110 0.000 1.245 434 Y HN 0.558 nan 8.280 nan 0.000 0.461 435 Y N 0.403 120.936 120.300 0.388 0.000 3.305 435 Y HA 0.767 5.316 4.550 -0.001 0.000 0.323 435 Y C 0.750 176.859 175.900 0.347 0.000 1.478 435 Y CA -0.434 57.759 58.100 0.155 0.000 0.782 435 Y CB 0.390 38.920 38.460 0.116 0.000 1.178 435 Y HN 0.653 nan 8.280 nan 0.000 0.810 436 G N 0.022 109.087 108.800 0.441 0.000 2.697 436 G HA2 -0.095 3.864 3.960 -0.000 0.000 0.686 436 G HA3 -0.095 3.864 3.960 -0.000 0.000 0.686 436 G C -2.496 172.622 174.900 0.363 0.000 1.179 436 G CA -0.501 44.841 45.100 0.402 0.000 0.765 436 G HN 0.324 nan 8.290 nan 0.000 0.649 437 P HA 0.019 nan 4.420 nan 0.000 0.225 437 P C 0.457 177.952 177.300 0.326 0.000 1.156 437 P CA 1.168 64.403 63.100 0.225 0.000 0.787 437 P CB 0.248 32.028 31.700 0.133 0.000 0.802 438 K N 0.399 120.975 120.400 0.294 0.000 2.426 438 K HA 0.439 4.759 4.320 -0.000 0.000 0.251 438 K C -2.710 173.750 176.600 -0.234 0.000 0.941 438 K CA -2.616 53.719 56.287 0.080 0.000 0.808 438 K CB 2.113 34.608 32.500 -0.008 0.000 1.265 438 K HN -0.122 nan 8.250 nan 0.000 0.432 439 P HA 0.031 nan 4.420 nan 0.000 0.271 439 P C -0.409 176.551 177.300 -0.566 0.000 1.218 439 P CA -0.344 61.958 63.100 -1.330 0.000 0.780 439 P CB 0.720 31.419 31.700 -1.670 0.000 0.901 440 V N 4.164 123.815 119.914 -0.438 0.000 2.432 440 V HA 0.098 4.217 4.120 -0.000 0.000 0.271 440 V C 1.195 177.124 176.094 -0.275 0.000 1.046 440 V CA -0.489 61.596 62.300 -0.357 0.000 0.945 440 V CB 0.223 31.648 31.823 -0.662 0.000 0.992 440 V HN 0.571 nan 8.190 nan 0.000 0.471 441 K N 3.957 124.233 120.400 -0.206 0.000 2.473 441 K HA 0.159 4.479 4.320 -0.000 0.000 0.277 441 K C 1.223 177.756 176.600 -0.112 0.000 1.052 441 K CA 1.224 57.419 56.287 -0.154 0.000 1.114 441 K CB -0.250 32.183 32.500 -0.113 0.000 0.869 441 K HN 1.107 nan 8.250 nan 0.000 0.481 442 G N 3.749 112.446 108.800 -0.172 0.000 2.175 442 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.244 442 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.244 442 G C -0.081 174.494 174.900 -0.543 0.000 0.982 442 G CA 0.309 45.228 45.100 -0.302 0.000 0.641 442 G HN 0.684 nan 8.290 nan 0.000 0.527 443 Y N 0.217 120.438 120.300 -0.132 0.000 2.712 443 Y HA 0.429 4.979 4.550 -0.001 0.000 0.250 443 Y C 1.450 177.311 175.900 -0.064 0.000 1.101 443 Y CA -0.080 57.997 58.100 -0.038 0.000 1.118 443 Y CB 0.609 39.078 38.460 0.014 0.000 1.203 443 Y HN 0.200 nan 8.280 nan 0.000 0.587 444 E N 0.026 120.176 120.200 -0.084 0.000 2.265 444 E HA -0.157 4.192 4.350 -0.000 0.000 0.196 444 E C 0.939 177.616 176.600 0.130 0.000 0.996 444 E CA 1.264 57.548 56.400 -0.193 0.000 0.832 444 E CB -0.116 29.465 29.700 -0.199 0.000 0.756 444 E HN 0.442 nan 8.360 nan 0.000 0.491 445 N N -0.370 118.422 118.700 0.153 0.000 2.280 445 N HA 0.067 4.807 4.740 -0.000 0.000 0.192 445 N C -0.129 175.510 175.510 0.215 0.000 1.109 445 N CA 0.039 53.201 53.050 0.186 0.000 0.855 445 N CB 0.508 39.048 38.487 0.089 0.000 0.974 445 N HN -0.006 nan 8.380 nan 0.000 0.482 446 N N 0.062 118.945 118.700 0.305 0.000 2.338 446 N HA 0.092 4.832 4.740 -0.000 0.000 0.251 446 N C -1.242 174.457 175.510 0.316 0.000 1.199 446 N CA -0.384 52.843 53.050 0.295 0.000 0.879 446 N CB 0.372 39.108 38.487 0.416 0.000 1.159 446 N HN 0.311 nan 8.380 nan 0.000 0.514 447 W N -0.809 120.496 121.300 0.008 0.000 2.882 447 W HA 0.561 5.221 4.660 -0.000 0.000 0.345 447 W C -0.482 175.956 176.519 -0.136 0.000 1.125 447 W CA -0.943 56.367 57.345 -0.058 0.000 1.167 447 W CB 0.300 29.773 29.460 0.021 0.000 1.431 447 W HN -0.309 nan 8.180 nan 0.000 0.543 448 V N 1.403 121.027 119.914 -0.483 0.000 3.635 448 V HA 0.026 4.146 4.120 -0.000 0.000 0.266 448 V C 0.452 176.000 176.094 -0.909 0.000 1.316 448 V CA 0.912 62.799 62.300 -0.688 0.000 1.060 448 V CB -0.742 30.828 31.823 -0.422 0.000 0.820 448 V HN 0.754 nan 8.190 nan 0.000 0.447 449 Q N 1.673 120.902 119.800 -0.951 0.000 3.135 449 Q HA -0.168 4.172 4.340 -0.000 0.000 0.048 449 Q C -0.184 175.583 176.000 -0.389 0.000 1.656 449 Q CA 0.796 56.153 55.803 -0.744 0.000 0.292 449 Q CB -0.293 27.797 28.738 -1.081 0.000 0.586 449 Q HN 0.695 nan 8.270 nan 0.000 0.322 450 T N 1.802 116.250 114.554 -0.177 0.000 2.927 450 T HA 0.709 5.059 4.350 -0.000 0.000 0.286 450 T C -0.305 174.370 174.700 -0.042 0.000 1.040 450 T CA -0.574 61.417 62.100 -0.182 0.000 1.010 450 T CB 1.330 70.076 68.868 -0.204 0.000 1.177 450 T HN 0.624 nan 8.240 nan 0.000 0.546 451 N N 1.455 120.150 118.700 -0.008 0.000 2.408 451 N HA 0.442 5.182 4.740 -0.000 0.000 0.280 451 N C -2.944 172.606 175.510 0.065 0.000 1.002 451 N CA -1.820 51.245 53.050 0.025 0.000 0.907 451 N CB 1.452 39.944 38.487 0.008 0.000 1.161 451 N HN 0.392 nan 8.380 nan 0.000 0.488 452 P HA 0.009 nan 4.420 nan 0.000 0.262 452 P C 0.910 178.231 177.300 0.034 0.000 1.182 452 P CA 0.859 63.979 63.100 0.033 0.000 0.761 452 P CB 0.543 32.253 31.700 0.017 0.000 0.795 453 G N 1.949 110.766 108.800 0.028 0.000 2.212 453 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.266 453 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.266 453 G C -0.055 174.882 174.900 0.062 0.000 0.978 453 G CA -0.104 45.019 45.100 0.037 0.000 0.632 453 G HN 0.578 nan 8.290 nan 0.000 0.537 454 E N 0.652 120.906 120.200 0.091 0.000 2.151 454 E HA 0.513 4.863 4.350 -0.000 0.000 0.275 454 E C 0.807 177.508 176.600 0.169 0.000 0.936 454 E CA -0.234 56.227 56.400 0.102 0.000 0.777 454 E CB 1.316 31.067 29.700 0.085 0.000 1.108 454 E HN 0.356 nan 8.360 nan 0.000 0.401 455 G N 3.571 112.437 108.800 0.110 0.000 2.527 455 G HA2 0.234 4.194 3.960 -0.000 0.000 0.248 455 G HA3 0.234 4.194 3.960 -0.000 0.000 0.248 455 G C -0.623 174.398 174.900 0.202 0.000 1.231 455 G CA -0.412 44.741 45.100 0.088 0.000 0.838 455 G HN 0.571 nan 8.290 nan 0.000 0.570 456 W N 1.285 122.603 121.300 0.031 0.000 3.047 456 W HA 0.745 5.404 4.660 -0.000 0.000 0.341 456 W C -1.839 174.739 176.519 0.097 0.000 1.225 456 W CA -1.955 55.397 57.345 0.012 0.000 1.150 456 W CB 0.939 30.346 29.460 -0.088 0.000 1.470 456 W HN 0.598 nan 8.180 nan 0.000 0.578 457 F N -0.424 119.683 119.950 0.261 0.000 2.685 457 F HA 0.801 5.328 4.527 -0.001 0.000 0.315 457 F C -1.271 174.694 175.800 0.274 0.000 1.126 457 F CA -1.060 56.965 58.000 0.043 0.000 0.950 457 F CB 1.754 40.782 39.000 0.048 0.000 1.360 457 F HN 0.449 nan 8.300 nan 0.000 0.469 458 T N 0.284 115.020 114.554 0.303 0.000 2.903 458 T HA 0.561 4.911 4.350 -0.000 0.000 0.299 458 T C -2.295 172.773 174.700 0.612 0.000 1.093 458 T CA -0.377 61.924 62.100 0.335 0.000 1.002 458 T CB 1.020 70.145 68.868 0.429 0.000 1.127 458 T HN 0.544 nan 8.240 nan 0.000 0.488 459 Y N 2.714 123.344 120.300 0.549 0.000 2.331 459 Y HA 0.530 5.080 4.550 -0.001 0.000 0.338 459 Y C -0.416 175.753 175.900 0.448 0.000 0.976 459 Y CA -2.062 56.384 58.100 0.576 0.000 1.137 459 Y CB 1.026 39.868 38.460 0.637 0.000 1.172 459 Y HN 0.607 nan 8.280 nan 0.000 0.478 460 F N 5.158 125.384 119.950 0.460 0.000 2.371 460 F HA 0.512 5.039 4.527 -0.000 0.000 0.363 460 F C 0.020 175.745 175.800 -0.125 0.000 1.122 460 F CA -0.589 57.487 58.000 0.126 0.000 1.129 460 F CB 0.358 39.282 39.000 -0.127 0.000 1.173 460 F HN 0.364 nan 8.300 nan 0.000 0.489 461 R N 5.981 126.236 120.500 -0.409 0.000 2.312 461 R HA 0.360 4.699 4.340 -0.000 0.000 0.311 461 R C -1.551 174.365 176.300 -0.640 0.000 1.004 461 R CA -0.638 55.130 56.100 -0.553 0.000 0.902 461 R CB 1.204 31.106 30.300 -0.664 0.000 1.073 461 R HN 0.532 nan 8.270 nan 0.000 0.457 462 F N 2.964 122.684 119.950 -0.384 0.000 2.361 462 F HA 0.277 4.804 4.527 -0.001 0.000 0.364 462 F C -0.294 175.248 175.800 -0.430 0.000 1.117 462 F CA -0.649 57.204 58.000 -0.245 0.000 1.071 462 F CB 0.811 39.731 39.000 -0.134 0.000 1.188 462 F HN 0.386 nan 8.300 nan 0.000 0.464 463 Y N 1.542 121.703 120.300 -0.231 0.000 2.425 463 Y HA 0.458 5.007 4.550 -0.001 0.000 0.347 463 Y C 0.831 176.681 175.900 -0.083 0.000 0.976 463 Y CA -0.717 57.225 58.100 -0.264 0.000 1.190 463 Y CB 1.253 39.345 38.460 -0.613 0.000 1.136 463 Y HN 0.837 nan 8.280 nan 0.000 0.517 464 G N 4.403 113.237 108.800 0.056 0.000 2.370 464 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.268 464 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.268 464 G C -2.766 172.144 174.900 0.017 0.000 1.122 464 G CA -1.116 44.026 45.100 0.071 0.000 0.963 464 G HN 0.417 nan 8.290 nan 0.000 0.500 465 P HA 0.219 nan 4.420 nan 0.000 0.265 465 P C 0.919 177.941 177.300 -0.463 0.000 1.193 465 P CA 0.990 63.922 63.100 -0.279 0.000 0.765 465 P CB 0.816 32.328 31.700 -0.313 0.000 0.823 466 T N -0.863 113.370 114.554 -0.535 0.000 2.880 466 T HA 0.200 4.550 4.350 -0.000 0.000 0.279 466 T C 1.236 175.531 174.700 -0.676 0.000 0.990 466 T CA -0.331 61.508 62.100 -0.435 0.000 0.938 466 T CB 0.764 69.499 68.868 -0.222 0.000 1.206 466 T HN 0.236 nan 8.240 nan 0.000 0.573 467 E N 0.430 120.470 120.200 -0.267 0.000 2.153 467 E HA -0.027 4.323 4.350 -0.000 0.000 0.194 467 E C 0.658 177.205 176.600 -0.089 0.000 0.988 467 E CA 1.300 57.654 56.400 -0.077 0.000 0.811 467 E CB -0.334 29.402 29.700 0.060 0.000 0.746 467 E HN 0.562 nan 8.360 nan 0.000 0.466 471 D N 1.371 121.910 120.400 0.231 0.000 2.349 471 D HA 0.040 4.679 4.640 -0.000 0.000 0.224 471 D C 0.566 176.931 176.300 0.109 0.000 1.029 471 D CA 0.764 54.846 54.000 0.136 0.000 0.879 471 D CB -0.313 40.554 40.800 0.113 0.000 0.906 471 D HN 0.433 nan 8.370 nan 0.000 0.528 472 K N -0.924 119.575 120.400 0.165 0.000 3.209 472 K HA -0.232 4.088 4.320 -0.000 0.000 0.289 472 K C 1.204 177.931 176.600 0.211 0.000 1.191 472 K CA 0.814 57.244 56.287 0.239 0.000 0.851 472 K CB -2.127 30.422 32.500 0.081 0.000 1.242 472 K HN 0.403 nan 8.250 nan 0.000 0.480 473 S N -0.619 115.185 115.700 0.174 0.000 2.402 473 S HA -0.137 4.333 4.470 -0.000 0.000 0.229 473 S C 0.621 175.305 174.600 0.141 0.000 1.021 473 S CA 0.462 58.736 58.200 0.124 0.000 0.974 473 S CB -0.174 63.091 63.200 0.108 0.000 0.800 473 S HN 0.446 nan 8.310 nan 0.000 0.484 474 W N 3.374 124.677 121.300 0.006 0.000 2.351 474 W HA 0.543 5.203 4.660 -0.000 0.000 0.311 474 W C 0.035 176.476 176.519 -0.130 0.000 1.168 474 W CA 0.002 57.313 57.345 -0.057 0.000 1.200 474 W CB 1.220 30.658 29.460 -0.036 0.000 1.221 474 W HN 0.278 nan 8.180 nan 0.000 0.519 478 D N -0.284 120.267 120.400 0.250 0.000 2.360 478 D HA 0.299 4.939 4.640 -0.000 0.000 0.242 478 D C 0.646 177.050 176.300 0.172 0.000 1.184 478 D CA 0.214 54.328 54.000 0.191 0.000 0.930 478 D CB 1.363 42.178 40.800 0.025 0.000 1.161 478 D HN 0.246 nan 8.370 nan 0.000 0.447 479 I N 1.318 121.929 120.570 0.068 0.000 2.588 479 I HA -0.011 4.159 4.170 -0.000 0.000 0.283 479 I C 0.829 177.011 176.117 0.109 0.000 1.119 479 I CA 0.390 61.761 61.300 0.119 0.000 1.419 479 I CB 0.429 38.400 38.000 -0.047 0.000 1.394 479 I HN 0.060 nan 8.210 nan 0.000 0.562 480 E N 5.381 125.702 120.200 0.201 0.000 2.195 480 E HA 0.337 4.687 4.350 -0.000 0.000 0.271 480 E C -0.955 175.827 176.600 0.303 0.000 0.923 480 E CA -1.101 55.414 56.400 0.192 0.000 0.790 480 E CB 2.631 32.400 29.700 0.115 0.000 1.155 480 E HN 0.305 nan 8.360 nan 0.000 0.402 481 L N 3.299 124.668 121.223 0.243 0.000 2.410 481 L HA 0.127 4.466 4.340 -0.000 0.000 0.273 481 L C -0.721 176.162 176.870 0.023 0.000 1.152 481 L CA 0.159 55.044 54.840 0.075 0.000 0.855 481 L CB 0.720 42.765 42.059 -0.023 0.000 1.129 481 L HN 0.302 nan 8.230 nan 0.000 0.463 482 V N 0.000 119.909 119.914 -0.008 0.000 2.409 482 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 482 V CA 0.000 62.329 62.300 0.048 0.000 1.235 482 V CB 0.000 31.905 31.823 0.137 0.000 1.184 482 V HN 0.000 nan 8.190 nan 0.000 0.556