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_A 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 0.000 176.037 176.000 0.062 0.000 1.003 22 Q CA 0.000 55.830 55.803 0.044 0.000 1.022 22 Q CB 0.000 28.760 28.738 0.036 0.000 1.108 23 E N 0.867 121.101 120.200 0.056 0.000 2.183 23 E HA 0.522 4.872 4.350 0.000 0.000 0.271 23 E C -1.390 175.258 176.600 0.081 0.000 0.919 23 E CA -0.187 56.256 56.400 0.072 0.000 0.781 23 E CB 1.932 31.659 29.700 0.045 0.000 1.140 23 E HN 0.467 nan 8.360 nan 0.000 0.402 24 T N 2.240 116.872 114.554 0.131 0.000 2.885 24 T HA 0.541 4.891 4.350 0.000 0.000 0.285 24 T C -1.308 173.496 174.700 0.174 0.000 1.019 24 T CA -0.566 61.618 62.100 0.141 0.000 1.010 24 T CB 1.204 70.163 68.868 0.151 0.000 1.022 24 T HN 0.196 nan 8.240 nan 0.000 0.466 25 V N 4.424 124.414 119.914 0.127 0.000 2.531 25 V HA 0.624 4.744 4.120 0.000 0.000 0.301 25 V C -0.635 175.530 176.094 0.118 0.000 1.034 25 V CA -0.744 61.616 62.300 0.100 0.000 0.865 25 V CB 1.856 33.704 31.823 0.041 0.000 0.995 25 V HN 0.781 nan 8.190 nan 0.000 0.424 26 V N 7.001 127.005 119.914 0.149 0.000 2.443 26 V HA 0.448 4.568 4.120 0.000 0.000 0.293 26 V C -2.229 173.916 176.094 0.084 0.000 1.021 26 V CA -1.673 60.709 62.300 0.136 0.000 0.848 26 V CB 2.329 34.287 31.823 0.224 0.000 0.998 26 V HN 0.735 nan 8.190 nan 0.000 0.424 27 P HA 0.333 nan 4.420 nan 0.000 0.275 27 P C -0.562 176.758 177.300 0.033 0.000 1.228 27 P CA 0.092 63.210 63.100 0.030 0.000 0.786 27 P CB 1.608 33.321 31.700 0.020 0.000 0.927 28 S N 1.089 116.802 115.700 0.023 0.000 2.625 28 S HA 0.356 4.826 4.470 0.000 0.000 0.271 28 S C 0.931 175.540 174.600 0.015 0.000 1.161 28 S CA -0.917 57.297 58.200 0.024 0.000 0.820 28 S CB 1.567 64.787 63.200 0.032 0.000 1.137 28 S HN 0.522 nan 8.310 nan 0.000 0.470 29 R N 0.147 120.657 120.500 0.016 0.000 2.285 29 R HA 0.060 4.400 4.340 0.000 0.000 0.213 29 R C 1.172 177.480 176.300 0.013 0.000 1.068 29 R CA 1.388 57.496 56.100 0.014 0.000 1.004 29 R CB -0.968 29.342 30.300 0.017 0.000 0.873 29 R HN 0.727 nan 8.270 nan 0.000 0.467 30 V N -2.788 117.135 119.914 0.014 0.000 3.271 30 V HA 0.541 4.661 4.120 0.000 0.000 0.327 30 V C 0.499 176.588 176.094 -0.008 0.000 1.389 30 V CA -0.035 62.271 62.300 0.010 0.000 1.156 30 V CB -0.206 31.630 31.823 0.023 0.000 1.103 30 V HN 0.553 nan 8.190 nan 0.000 0.453 31 G N -0.090 108.704 108.800 -0.009 0.000 2.497 31 G HA2 -0.075 3.885 3.960 0.000 0.000 0.686 31 G HA3 -0.075 3.885 3.960 0.000 0.000 0.686 31 G C -1.201 173.686 174.900 -0.020 0.000 1.288 31 G CA -0.464 44.623 45.100 -0.020 0.000 0.899 31 G HN 0.303 nan 8.290 nan 0.000 0.608 32 D N 0.260 120.643 120.400 -0.028 0.000 2.425 32 D HA 0.358 4.998 4.640 0.000 0.000 0.247 32 D C 0.641 176.900 176.300 -0.069 0.000 1.147 32 D CA 0.526 54.508 54.000 -0.030 0.000 0.879 32 D CB 0.998 41.780 40.800 -0.030 0.000 1.179 32 D HN 0.428 nan 8.370 nan 0.000 0.456 33 L N 2.890 124.071 121.223 -0.070 0.000 2.272 33 L HA 0.343 4.683 4.340 0.000 0.000 0.289 33 L C 0.629 177.283 176.870 -0.359 0.000 1.032 33 L CA -0.552 54.158 54.840 -0.216 0.000 0.810 33 L CB 0.967 42.980 42.059 -0.077 0.000 1.205 33 L HN -0.011 nan 8.230 nan 0.000 0.422 34 K N 3.519 123.610 120.400 -0.516 0.000 2.182 34 K HA 0.674 4.994 4.320 0.000 0.000 0.262 34 K C -1.349 174.851 176.600 -0.667 0.000 0.957 34 K CA -0.485 55.563 56.287 -0.397 0.000 0.842 34 K CB 1.920 34.310 32.500 -0.184 0.000 1.099 34 K HN 0.203 nan 8.250 nan 0.000 0.438 35 F N 0.985 120.948 119.950 0.023 0.000 2.540 35 F HA 0.270 4.797 4.527 0.000 0.000 0.317 35 F C -0.033 175.795 175.800 0.047 0.000 1.104 35 F CA -0.952 57.072 58.000 0.040 0.000 0.913 35 F CB 2.012 41.027 39.000 0.025 0.000 1.170 35 F HN 0.367 nan 8.300 nan 0.000 0.450 36 E N 0.916 121.259 120.200 0.237 0.000 2.182 36 E HA 0.475 4.826 4.350 0.000 0.000 0.258 36 E C -0.364 176.366 176.600 0.217 0.000 0.879 36 E CA -0.544 55.957 56.400 0.168 0.000 0.754 36 E CB 1.224 30.986 29.700 0.103 0.000 1.162 36 E HN 0.533 nan 8.360 nan 0.000 0.419 37 S N 5.115 120.915 115.700 0.166 0.000 3.706 37 S HA -0.199 4.271 4.470 0.000 0.000 0.363 37 S C 0.053 174.751 174.600 0.162 0.000 0.999 37 S CA 0.862 59.159 58.200 0.161 0.000 1.143 37 S CB -1.349 61.970 63.200 0.199 0.000 0.902 37 S HN 0.843 nan 8.310 nan 0.000 0.476 38 D N -2.671 117.790 120.400 0.103 0.000 2.593 38 D HA -0.198 4.442 4.640 0.000 0.000 0.176 38 D C 0.308 176.640 176.300 0.054 0.000 1.580 38 D CA 2.006 55.990 54.000 -0.026 0.000 1.831 38 D CB -1.441 39.255 40.800 -0.174 0.000 1.384 38 D HN 0.582 nan 8.370 nan 0.000 0.479 39 F N 2.908 122.936 119.950 0.130 0.000 2.496 39 F HA 0.274 4.801 4.527 0.000 0.000 0.344 39 F C -1.338 174.624 175.800 0.270 0.000 1.155 39 F CA -1.017 57.078 58.000 0.158 0.000 1.302 39 F CB 0.129 39.178 39.000 0.081 0.000 1.159 39 F HN -0.179 nan 8.300 nan 0.000 0.595 40 P HA 0.108 nan 4.420 nan 0.000 0.278 40 P C -0.583 176.745 177.300 0.047 0.000 1.238 40 P CA -0.429 62.753 63.100 0.137 0.000 0.794 40 P CB 0.856 32.600 31.700 0.074 0.000 0.955 41 T N -0.369 114.134 114.554 -0.085 0.000 2.802 41 T HA 0.019 4.369 4.350 0.000 0.000 0.305 41 T C 1.541 176.207 174.700 -0.056 0.000 1.053 41 T CA -0.353 61.716 62.100 -0.052 0.000 1.058 41 T CB 0.197 69.018 68.868 -0.079 0.000 0.988 41 T HN 0.310 nan 8.240 nan 0.000 0.539 42 Q N 0.490 120.261 119.800 -0.048 0.000 2.112 42 Q HA -0.188 4.152 4.340 0.000 0.000 0.206 42 Q C 2.172 178.138 176.000 -0.056 0.000 0.987 42 Q CA 2.124 57.897 55.803 -0.050 0.000 0.858 42 Q CB -0.430 28.279 28.738 -0.049 0.000 0.905 42 Q HN 0.998 nan 8.270 nan 0.000 0.420 43 E N 0.032 120.194 120.200 -0.063 0.000 2.077 43 E HA -0.094 4.257 4.350 0.000 0.000 0.193 43 E C 0.245 176.796 176.600 -0.081 0.000 0.989 43 E CA 0.837 57.197 56.400 -0.066 0.000 0.800 43 E CB 0.195 29.856 29.700 -0.066 0.000 0.746 43 E HN 0.208 nan 8.360 nan 0.000 0.452 50 N N 1.496 120.189 118.700 -0.013 0.000 2.142 50 N HA -0.132 4.608 4.740 0.000 0.000 0.186 50 N C 0.808 176.355 175.510 0.061 0.000 1.023 50 N CA 1.225 54.281 53.050 0.010 0.000 0.852 50 N CB 0.403 38.882 38.487 -0.014 0.000 0.998 50 N HN 0.311 nan 8.380 nan 0.000 0.424 54 F N 2.744 122.679 119.950 -0.025 0.000 2.102 54 F HA -0.049 4.479 4.527 0.000 0.000 0.298 54 F C 2.252 178.052 175.800 0.000 0.000 1.105 54 F CA 1.996 59.982 58.000 -0.023 0.000 1.239 54 F CB -0.137 38.851 39.000 -0.020 0.000 0.991 54 F HN -0.113 nan 8.300 nan 0.000 0.474 55 Q N 0.065 119.721 119.800 -0.239 0.000 2.084 55 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 55 Q C 2.332 178.206 176.000 -0.209 0.000 0.978 55 Q CA 1.787 57.404 55.803 -0.311 0.000 0.844 55 Q CB -0.286 28.394 28.738 -0.096 0.000 0.898 55 Q HN 0.465 nan 8.270 nan 0.000 0.426 56 R N 0.308 120.744 120.500 -0.107 0.000 2.081 56 R HA -0.091 4.249 4.340 0.000 0.000 0.235 56 R C 2.298 178.582 176.300 -0.026 0.000 1.131 56 R CA 1.166 57.235 56.100 -0.051 0.000 0.960 56 R CB -0.349 29.939 30.300 -0.020 0.000 0.856 56 R HN 0.198 nan 8.270 nan 0.000 0.436 57 A N 0.419 123.191 122.820 -0.080 0.000 1.898 57 A HA -0.127 4.194 4.320 0.000 0.000 0.216 57 A C 2.144 179.838 177.584 0.184 0.000 1.181 57 A CA 1.796 53.805 52.037 -0.047 0.000 0.620 57 A CB -0.731 18.117 19.000 -0.253 0.000 0.819 57 A HN 0.258 nan 8.150 nan 0.000 0.442 58 T N -0.023 114.482 114.554 -0.081 0.000 2.746 58 T HA -0.135 4.215 4.350 0.000 0.000 0.267 58 T C 2.040 176.799 174.700 0.097 0.000 1.039 58 T CA 1.513 63.574 62.100 -0.064 0.000 1.142 58 T CB -0.210 68.407 68.868 -0.418 0.000 0.866 58 T HN 0.415 nan 8.240 nan 0.000 0.444 59 Q N 0.706 120.539 119.800 0.055 0.000 2.172 59 Q HA 0.157 4.497 4.340 0.000 0.000 0.200 59 Q C 2.639 178.789 176.000 0.250 0.000 0.964 59 Q CA 1.213 57.086 55.803 0.116 0.000 0.855 59 Q CB -0.627 28.140 28.738 0.049 0.000 0.918 59 Q HN 0.583 nan 8.270 nan 0.000 0.444 60 A N -0.176 122.828 122.820 0.307 0.000 1.969 60 A HA -0.184 4.136 4.320 0.000 0.000 0.218 60 A C 1.953 179.911 177.584 0.624 0.000 1.169 60 A CA 1.014 53.319 52.037 0.447 0.000 0.635 60 A CB -0.728 18.532 19.000 0.433 0.000 0.810 60 A HN 0.409 nan 8.150 nan 0.000 0.445 61 Y N 0.606 121.173 120.300 0.445 0.000 2.128 61 Y HA -0.204 4.346 4.550 0.000 0.000 0.284 61 Y C 1.915 177.914 175.900 0.165 0.000 1.154 61 Y CA 2.058 60.275 58.100 0.194 0.000 1.149 61 Y CB -0.242 38.222 38.460 0.007 0.000 0.976 61 Y HN 0.229 nan 8.280 nan 0.000 0.505 62 L N -1.366 120.056 121.223 0.332 0.000 2.093 62 L HA -0.205 4.135 4.340 0.000 0.000 0.208 62 L C 2.318 179.302 176.870 0.189 0.000 1.085 62 L CA 1.627 56.593 54.840 0.210 0.000 0.755 62 L CB -0.847 41.331 42.059 0.197 0.000 0.904 62 L HN 0.510 nan 8.230 nan 0.000 0.435 63 W N 1.096 122.451 121.300 0.092 0.000 2.342 63 W HA -0.141 4.519 4.660 0.000 0.000 0.297 63 W C 2.025 178.585 176.519 0.069 0.000 1.213 63 W CA 1.427 58.818 57.345 0.076 0.000 1.251 63 W CB -0.288 29.225 29.460 0.089 0.000 1.136 63 W HN 0.030 nan 8.180 nan 0.000 0.526 64 G N 0.266 109.100 108.800 0.058 0.000 3.088 64 G HA2 -0.036 3.925 3.960 0.000 0.000 0.212 64 G HA3 -0.036 3.925 3.960 0.000 0.000 0.212 64 G C 1.252 176.017 174.900 -0.225 0.000 1.173 64 G CA 0.278 45.210 45.100 -0.279 0.000 0.779 64 G HN 0.341 nan 8.290 nan 0.000 0.540 65 I N 1.298 121.787 120.570 -0.135 0.000 2.118 65 I HA -0.143 4.027 4.170 0.000 0.000 0.241 65 I C -0.031 176.024 176.117 -0.103 0.000 1.070 65 I CA 1.314 62.567 61.300 -0.079 0.000 1.327 65 I CB -0.668 37.345 38.000 0.022 0.000 1.034 65 I HN 0.115 nan 8.210 nan 0.000 0.405 66 P HA -0.169 nan 4.420 nan 0.000 0.214 66 P C 1.465 178.551 177.300 -0.355 0.000 1.163 66 P CA 1.908 64.842 63.100 -0.277 0.000 0.883 66 P CB -0.054 31.431 31.700 -0.358 0.000 0.788 67 A N -0.706 121.890 122.820 -0.374 0.000 1.933 67 A HA -0.162 4.158 4.320 0.000 0.000 0.218 67 A C 2.327 179.710 177.584 -0.335 0.000 1.175 67 A CA 2.060 53.828 52.037 -0.449 0.000 0.628 67 A CB -1.573 17.066 19.000 -0.602 0.000 0.814 67 A HN 0.119 nan 8.150 nan 0.000 0.444 68 S N -0.444 115.072 115.700 -0.308 0.000 2.382 68 S HA -0.142 4.328 4.470 0.000 0.000 0.228 68 S C 2.294 176.800 174.600 -0.157 0.000 1.027 68 S CA 1.422 59.450 58.200 -0.288 0.000 0.991 68 S CB -0.325 62.665 63.200 -0.351 0.000 0.823 68 S HN 0.707 nan 8.310 nan 0.000 0.469 69 S N 0.595 116.229 115.700 -0.110 0.000 2.368 69 S HA -0.011 4.459 4.470 0.000 0.000 0.224 69 S C 0.956 175.610 174.600 0.091 0.000 1.029 69 S CA 0.532 58.757 58.200 0.042 0.000 0.988 69 S CB -0.321 62.908 63.200 0.049 0.000 0.838 69 S HN 0.178 nan 8.310 nan 0.000 0.462 73 W N 2.438 123.766 121.300 0.047 0.000 2.381 73 W HA -0.020 4.641 4.660 0.000 0.000 0.301 73 W C 1.973 178.469 176.519 -0.038 0.000 1.205 73 W CA 1.332 58.710 57.345 0.054 0.000 1.285 73 W CB -0.435 29.033 29.460 0.012 0.000 1.133 73 W HN 0.150 nan 8.180 nan 0.000 0.521 74 L N 1.518 122.880 121.223 0.232 0.000 2.083 74 L HA -0.174 4.166 4.340 0.000 0.000 0.209 74 L C 1.853 178.756 176.870 0.056 0.000 1.083 74 L CA 2.246 57.151 54.840 0.108 0.000 0.752 74 L CB -1.392 40.694 42.059 0.044 0.000 0.899 74 L HN -0.035 nan 8.230 nan 0.000 0.433 75 N N -1.387 117.335 118.700 0.037 0.000 2.166 75 N HA -0.178 4.562 4.740 0.000 0.000 0.186 75 N C 1.756 177.224 175.510 -0.069 0.000 1.019 75 N CA 1.318 54.365 53.050 -0.006 0.000 0.856 75 N CB -0.035 38.450 38.487 -0.004 0.000 0.993 75 N HN 0.238 nan 8.380 nan 0.000 0.426 76 V N 0.043 119.890 119.914 -0.111 0.000 2.307 76 V HA -0.203 3.917 4.120 0.000 0.000 0.245 76 V C 2.374 178.112 176.094 -0.592 0.000 1.045 76 V CA 1.577 63.659 62.300 -0.363 0.000 1.024 76 V CB -0.503 31.051 31.823 -0.449 0.000 0.651 76 V HN 0.319 nan 8.190 nan 0.000 0.449 77 S N -0.353 115.134 115.700 -0.354 0.000 2.356 77 S HA -0.263 4.207 4.470 0.000 0.000 0.223 77 S C 2.247 176.784 174.600 -0.106 0.000 1.032 77 S CA 2.054 60.122 58.200 -0.221 0.000 1.005 77 S CB -0.291 62.980 63.200 0.119 0.000 0.867 77 S HN 0.536 nan 8.310 nan 0.000 0.449 78 R N 0.351 120.832 120.500 -0.031 0.000 2.073 78 R HA 0.040 4.380 4.340 0.000 0.000 0.229 78 R C 1.430 177.726 176.300 -0.008 0.000 1.120 78 R CA 1.670 57.781 56.100 0.018 0.000 0.967 78 R CB -0.182 30.140 30.300 0.036 0.000 0.862 78 R HN 0.447 nan 8.270 nan 0.000 0.436 79 N N -0.310 118.361 118.700 -0.048 0.000 2.348 79 N HA -0.013 4.727 4.740 0.000 0.000 0.183 79 N C 0.300 175.782 175.510 -0.046 0.000 1.094 79 N CA 0.521 53.552 53.050 -0.032 0.000 0.885 79 N CB 0.479 38.955 38.487 -0.018 0.000 1.065 79 N HN 0.225 nan 8.380 nan 0.000 0.472 80 D N 0.053 120.380 120.400 -0.122 0.000 2.566 80 D HA 0.102 4.743 4.640 0.000 0.000 0.253 80 D C 1.474 177.779 176.300 0.008 0.000 0.992 80 D CA 0.367 54.317 54.000 -0.085 0.000 0.940 80 D CB -0.331 40.374 40.800 -0.158 0.000 1.095 80 D HN 0.025 nan 8.370 nan 0.000 0.480 81 F N 1.207 120.986 119.950 -0.286 0.000 2.325 81 F HA 0.136 4.663 4.527 0.000 0.000 0.299 81 F C 1.029 176.635 175.800 -0.324 0.000 1.090 81 F CA 0.339 58.038 58.000 -0.501 0.000 1.392 81 F CB -0.575 37.669 39.000 -1.261 0.000 1.053 81 F HN -0.117 nan 8.300 nan 0.000 0.521 82 K N -0.274 120.115 120.400 -0.019 0.000 3.071 82 K HA -0.210 4.110 4.320 0.000 0.000 0.265 82 K C -0.537 176.187 176.600 0.207 0.000 1.060 82 K CA 0.005 56.334 56.287 0.070 0.000 0.767 82 K CB -1.998 30.547 32.500 0.075 0.000 1.241 82 K HN 0.029 nan 8.250 nan 0.000 0.486 83 F N 1.687 121.706 119.950 0.115 0.000 2.444 83 F HA 0.101 4.628 4.527 0.000 0.000 0.331 83 F C 1.551 177.374 175.800 0.040 0.000 1.167 83 F CA -1.129 56.913 58.000 0.069 0.000 1.262 83 F CB 0.361 39.414 39.000 0.088 0.000 1.196 83 F HN 0.103 nan 8.300 nan 0.000 0.583 84 E N 0.940 121.255 120.200 0.192 0.000 2.398 84 E HA -0.028 4.322 4.350 0.000 0.000 0.263 84 E C -0.599 176.049 176.600 0.081 0.000 1.046 84 E CA -0.549 55.904 56.400 0.087 0.000 0.908 84 E CB 0.550 30.256 29.700 0.009 0.000 0.963 84 E HN 0.506 nan 8.360 nan 0.000 0.431 85 E N 2.239 122.476 120.200 0.062 0.000 2.406 85 E HA 0.136 4.486 4.350 0.000 0.000 0.258 85 E C 0.452 177.034 176.600 -0.030 0.000 1.043 85 E CA 1.489 57.933 56.400 0.073 0.000 0.929 85 E CB 0.045 29.792 29.700 0.077 0.000 0.969 85 E HN 0.729 nan 8.360 nan 0.000 0.462 86 G N 3.268 112.032 108.800 -0.060 0.000 2.201 86 G HA2 -0.295 3.665 3.960 0.000 0.000 0.212 86 G HA3 -0.295 3.665 3.960 0.000 0.000 0.212 86 G C 0.351 174.995 174.900 -0.427 0.000 0.994 86 G CA 0.200 45.001 45.100 -0.498 0.000 0.644 86 G HN 0.637 nan 8.290 nan 0.000 0.508 90 F N 1.597 121.334 119.950 -0.355 0.000 2.361 90 F HA 0.732 5.259 4.527 0.000 0.000 0.364 90 F C -1.062 174.602 175.800 -0.226 0.000 1.117 90 F CA -2.574 55.324 58.000 -0.171 0.000 1.071 90 F CB 0.732 39.662 39.000 -0.117 0.000 1.188 90 F HN 0.234 nan 8.300 nan 0.000 0.464 91 F N 6.482 126.502 119.950 0.116 0.000 2.329 91 F HA 0.253 4.780 4.527 0.000 0.000 0.362 91 F C 0.961 176.655 175.800 -0.177 0.000 1.113 91 F CA -0.323 57.715 58.000 0.063 0.000 1.212 91 F CB 0.356 39.598 39.000 0.404 0.000 1.509 91 F HN 0.538 nan 8.300 nan 0.000 0.546 92 N N 0.532 118.967 118.700 -0.442 0.000 2.511 92 N HA -0.039 4.701 4.740 0.000 0.000 0.190 92 N C 0.953 176.344 175.510 -0.198 0.000 1.037 92 N CA 0.789 53.516 53.050 -0.539 0.000 0.895 92 N CB 0.187 38.017 38.487 -1.096 0.000 1.149 92 N HN 0.404 nan 8.380 nan 0.000 0.437 93 T N -1.175 113.302 114.554 -0.128 0.000 2.754 93 T HA 0.108 4.459 4.350 0.000 0.000 0.286 93 T C 1.593 176.317 174.700 0.040 0.000 0.997 93 T CA -0.459 61.614 62.100 -0.044 0.000 0.982 93 T CB 0.572 69.428 68.868 -0.020 0.000 1.027 93 T HN 0.186 nan 8.240 nan 0.000 0.529 94 L N 0.796 122.047 121.223 0.046 0.000 2.017 94 L HA -0.094 4.246 4.340 0.000 0.000 0.208 94 L C 2.893 179.844 176.870 0.135 0.000 1.073 94 L CA 1.619 56.529 54.840 0.115 0.000 0.745 94 L CB -0.444 41.705 42.059 0.151 0.000 0.894 94 L HN 0.839 nan 8.230 nan 0.000 0.432 95 K N -0.227 120.239 120.400 0.111 0.000 2.097 95 K HA -0.247 4.073 4.320 0.000 0.000 0.206 95 K C 1.674 178.403 176.600 0.215 0.000 1.049 95 K CA 1.664 58.024 56.287 0.121 0.000 0.933 95 K CB -0.716 31.842 32.500 0.097 0.000 0.717 95 K HN 0.537 nan 8.250 nan 0.000 0.442 96 Q N 0.821 120.777 119.800 0.260 0.000 2.119 96 Q HA -0.036 4.304 4.340 0.000 0.000 0.201 96 Q C 1.812 178.226 176.000 0.690 0.000 0.972 96 Q CA 1.506 57.592 55.803 0.470 0.000 0.847 96 Q CB -0.041 28.878 28.738 0.302 0.000 0.903 96 Q HN 0.439 nan 8.270 nan 0.000 0.433 97 K N 0.048 120.712 120.400 0.439 0.000 2.400 97 K HA -0.073 4.247 4.320 0.000 0.000 0.194 97 K C 1.837 178.536 176.600 0.166 0.000 1.033 97 K CA 0.223 56.745 56.287 0.392 0.000 1.021 97 K CB 0.207 32.937 32.500 0.385 0.000 0.808 97 K HN -0.013 nan 8.250 nan 0.000 0.505 98 Q N 1.036 120.883 119.800 0.079 0.000 2.197 98 Q HA -0.130 4.210 4.340 0.000 0.000 0.207 98 Q C 1.654 177.460 176.000 -0.323 0.000 0.984 98 Q CA 1.938 57.697 55.803 -0.074 0.000 0.869 98 Q CB -0.499 28.199 28.738 -0.066 0.000 0.906 98 Q HN 0.353 nan 8.270 nan 0.000 0.426 99 G N -0.740 107.636 108.800 -0.706 0.000 2.920 99 G HA2 0.129 4.089 3.960 0.000 0.000 0.208 99 G HA3 0.129 4.089 3.960 0.000 0.000 0.208 99 G C 0.157 174.410 174.900 -1.078 0.000 1.159 99 G CA -0.286 44.047 45.100 -1.277 0.000 0.784 99 G HN 0.304 nan 8.290 nan 0.000 0.535 100 I N 1.443 121.685 120.570 -0.548 0.000 2.352 100 I HA 0.224 4.394 4.170 0.000 0.000 0.290 100 I C 0.297 176.317 176.117 -0.162 0.000 1.036 100 I CA -0.653 60.497 61.300 -0.250 0.000 1.336 100 I CB 1.670 39.646 38.000 -0.040 0.000 1.407 100 I HN -0.044 nan 8.210 nan 0.000 0.497 101 I N 7.385 127.867 120.570 -0.148 0.000 2.752 101 I HA -0.136 4.034 4.170 0.000 0.000 0.289 101 I C 1.013 177.027 176.117 -0.172 0.000 1.197 101 I CA 0.560 61.724 61.300 -0.226 0.000 1.432 101 I CB 0.452 38.295 38.000 -0.262 0.000 1.359 101 I HN 0.970 nan 8.210 nan 0.000 0.571 102 T N 3.472 117.802 114.554 -0.373 0.000 3.622 102 T HA -0.242 4.108 4.350 0.000 0.000 0.380 102 T C 0.343 175.009 174.700 -0.055 0.000 0.764 102 T CA 0.254 61.901 62.100 -0.754 0.000 1.908 102 T CB -2.144 66.288 68.868 -0.727 0.000 1.771 102 T HN 1.067 nan 8.240 nan 0.000 0.706 103 A N 0.773 123.702 122.820 0.182 0.000 2.466 103 A HA 0.472 4.792 4.320 0.000 0.000 0.238 103 A C 0.825 178.754 177.584 0.575 0.000 1.074 103 A CA -0.135 52.146 52.037 0.407 0.000 0.774 103 A CB 0.226 19.453 19.000 0.378 0.000 1.015 103 A HN 0.740 nan 8.150 nan 0.000 0.498 104 N N 0.713 119.803 118.700 0.650 0.000 2.444 104 N HA 0.108 4.848 4.740 0.000 0.000 0.271 104 N C 0.068 175.820 175.510 0.403 0.000 1.069 104 N CA -0.231 53.134 53.050 0.524 0.000 0.965 104 N CB 0.590 39.357 38.487 0.467 0.000 1.092 104 N HN 0.560 nan 8.380 nan 0.000 0.476 105 F N 3.263 123.333 119.950 0.200 0.000 2.558 105 F HA 0.053 4.580 4.527 0.000 0.000 0.298 105 F C 1.699 177.527 175.800 0.046 0.000 1.119 105 F CA 0.943 59.003 58.000 0.100 0.000 1.451 105 F CB 0.216 39.241 39.000 0.042 0.000 1.091 105 F HN 0.466 nan 8.300 nan 0.000 0.563 106 T N -1.231 113.335 114.554 0.020 0.000 2.901 106 T HA 0.015 4.365 4.350 0.000 0.000 0.252 106 T C 0.933 175.539 174.700 -0.157 0.000 1.035 106 T CA 1.095 63.121 62.100 -0.122 0.000 1.142 106 T CB -0.446 68.414 68.868 -0.013 0.000 0.869 106 T HN 0.271 nan 8.240 nan 0.000 0.442 107 T N 2.098 116.580 114.554 -0.119 0.000 2.875 107 T HA 0.490 4.840 4.350 0.000 0.000 0.284 107 T C -2.935 171.554 174.700 -0.352 0.000 0.995 107 T CA -2.125 59.862 62.100 -0.188 0.000 1.060 107 T CB 1.704 70.491 68.868 -0.134 0.000 0.967 107 T HN -0.059 nan 8.240 nan 0.000 0.476 108 P HA 0.346 nan 4.420 nan 0.000 0.279 108 P C -1.432 175.846 177.300 -0.036 0.000 1.252 108 P CA -0.581 62.473 63.100 -0.077 0.000 0.811 108 P CB 0.534 32.317 31.700 0.139 0.000 1.035 109 Y N -0.923 119.594 120.300 0.361 0.000 2.485 109 Y HA 0.439 4.989 4.550 0.000 0.000 0.345 109 Y C 0.120 176.332 175.900 0.519 0.000 0.998 109 Y CA -0.970 57.374 58.100 0.406 0.000 1.059 109 Y CB 2.102 40.810 38.460 0.414 0.000 1.234 109 Y HN -0.018 nan 8.280 nan 0.000 0.461 110 V N 5.121 125.365 119.914 0.549 0.000 2.376 110 V HA 0.485 4.605 4.120 0.000 0.000 0.287 110 V C -0.485 175.769 176.094 0.267 0.000 1.015 110 V CA -0.617 61.916 62.300 0.388 0.000 0.834 110 V CB 0.876 32.806 31.823 0.178 0.000 1.001 110 V HN 0.595 nan 8.190 nan 0.000 0.428 111 I N 3.438 124.184 120.570 0.293 0.000 2.730 111 I HA 0.871 5.041 4.170 0.000 0.000 0.298 111 I C 0.326 176.396 176.117 -0.079 0.000 1.089 111 I CA -0.510 60.766 61.300 -0.041 0.000 1.041 111 I CB 2.597 40.471 38.000 -0.211 0.000 1.235 111 I HN 0.693 nan 8.210 nan 0.000 0.423 112 G N 1.645 110.249 108.800 -0.327 0.000 2.733 112 G HA2 0.620 4.580 3.960 0.000 0.000 0.297 112 G HA3 0.620 4.580 3.960 0.000 0.000 0.297 112 G C -1.626 173.166 174.900 -0.181 0.000 1.422 112 G CA -0.408 44.633 45.100 -0.098 0.000 0.942 112 G HN 0.486 nan 8.290 nan 0.000 0.510 113 T N -0.082 114.486 114.554 0.023 0.000 2.916 113 T HA 0.780 5.130 4.350 0.000 0.000 0.305 113 T C -1.700 173.140 174.700 0.233 0.000 1.119 113 T CA -0.457 61.603 62.100 -0.066 0.000 1.008 113 T CB 1.079 69.846 68.868 -0.168 0.000 1.129 113 T HN 1.415 nan 8.240 nan 0.000 0.480 114 W N 3.073 124.329 121.300 -0.072 0.000 2.937 114 W HA 0.614 5.274 4.660 0.000 0.000 0.360 114 W C -1.820 174.674 176.519 -0.042 0.000 1.215 114 W CA -0.877 56.442 57.345 -0.043 0.000 1.183 114 W CB 0.595 30.031 29.460 -0.040 0.000 1.458 114 W HN 0.577 nan 8.180 nan 0.000 0.574 115 N N 1.961 120.765 118.700 0.174 0.000 2.457 115 N HA 0.231 4.972 4.740 0.000 0.000 0.250 115 N C 0.317 175.941 175.510 0.190 0.000 0.982 115 N CA -0.365 52.722 53.050 0.062 0.000 0.941 115 N CB 1.410 39.930 38.487 0.055 0.000 1.120 115 N HN 0.792 nan 8.380 nan 0.000 0.505 116 L N 1.819 123.105 121.223 0.105 0.000 2.191 116 L HA -0.084 4.256 4.340 0.000 0.000 0.212 116 L C 2.258 179.193 176.870 0.109 0.000 1.103 116 L CA 0.892 55.828 54.840 0.160 0.000 0.769 116 L CB -0.074 42.022 42.059 0.062 0.000 0.908 116 L HN 0.610 nan 8.230 nan 0.000 0.438 117 E N 0.902 121.154 120.200 0.086 0.000 2.208 117 E HA -0.188 4.162 4.350 0.000 0.000 0.193 117 E C 1.876 178.533 176.600 0.095 0.000 0.988 117 E CA 1.139 57.596 56.400 0.094 0.000 0.828 117 E CB 0.244 29.984 29.700 0.067 0.000 0.763 117 E HN 0.487 nan 8.360 nan 0.000 0.478 118 K N -0.345 120.112 120.400 0.096 0.000 2.137 118 K HA -0.024 4.296 4.320 0.000 0.000 0.202 118 K C 2.266 178.916 176.600 0.084 0.000 1.052 118 K CA 1.533 57.872 56.287 0.087 0.000 0.961 118 K CB 0.007 32.560 32.500 0.088 0.000 0.741 118 K HN 0.178 nan 8.250 nan 0.000 0.452 119 T N -1.946 112.672 114.554 0.106 0.000 3.035 119 T HA 0.206 4.556 4.350 0.000 0.000 0.259 119 T C 1.094 175.810 174.700 0.027 0.000 1.078 119 T CA 0.372 62.502 62.100 0.051 0.000 1.132 119 T CB -0.028 68.853 68.868 0.023 0.000 0.900 119 T HN 0.340 nan 8.240 nan 0.000 0.480 120 G N 1.894 110.717 108.800 0.040 0.000 2.725 120 G HA2 -0.038 3.922 3.960 0.000 0.000 0.220 120 G HA3 -0.038 3.922 3.960 0.000 0.000 0.220 120 G C -2.962 171.864 174.900 -0.124 0.000 1.357 120 G CA -0.793 44.288 45.100 -0.031 0.000 0.866 120 G HN 0.460 nan 8.290 nan 0.000 0.548 121 P HA 0.406 nan 4.420 nan 0.000 0.264 121 P C -0.254 176.995 177.300 -0.086 0.000 1.183 121 P CA 0.131 63.097 63.100 -0.224 0.000 0.763 121 P CB 0.726 32.282 31.700 -0.241 0.000 0.807 122 L N 4.877 126.060 121.223 -0.068 0.000 2.410 122 L HA 0.503 4.843 4.340 0.000 0.000 0.270 122 L C -0.942 175.883 176.870 -0.075 0.000 0.983 122 L CA -0.524 54.258 54.840 -0.097 0.000 0.822 122 L CB 1.405 43.334 42.059 -0.216 0.000 1.285 122 L HN 0.228 nan 8.230 nan 0.000 0.409 123 I N 5.227 125.752 120.570 -0.076 0.000 2.428 123 I HA 0.384 4.554 4.170 0.000 0.000 0.296 123 I C -0.438 175.683 176.117 0.007 0.000 0.985 123 I CA -0.409 60.888 61.300 -0.006 0.000 1.260 123 I CB 1.429 39.462 38.000 0.054 0.000 1.389 123 I HN 0.440 nan 8.210 nan 0.000 0.484 124 I N 5.392 126.029 120.570 0.113 0.000 2.354 124 I HA 0.241 4.411 4.170 0.000 0.000 0.286 124 I C -0.618 175.607 176.117 0.180 0.000 1.007 124 I CA -0.391 60.971 61.300 0.104 0.000 1.167 124 I CB 0.804 38.885 38.000 0.134 0.000 1.320 124 I HN 0.573 nan 8.210 nan 0.000 0.458 125 N N 7.642 126.399 118.700 0.096 0.000 2.420 125 N HA 0.458 5.198 4.740 0.000 0.000 0.249 125 N C -1.047 174.517 175.510 0.091 0.000 1.033 125 N CA -0.361 52.748 53.050 0.098 0.000 0.944 125 N CB 1.042 39.554 38.487 0.042 0.000 1.113 125 N HN 0.398 nan 8.380 nan 0.000 0.502 126 L N 4.003 125.315 121.223 0.148 0.000 2.317 126 L HA 0.618 4.958 4.340 0.000 0.000 0.281 126 L C -1.985 174.940 176.870 0.091 0.000 1.024 126 L CA -1.897 53.018 54.840 0.125 0.000 0.810 126 L CB 1.705 43.886 42.059 0.204 0.000 1.240 126 L HN 0.329 nan 8.230 nan 0.000 0.427 127 P HA 0.120 nan 4.420 nan 0.000 0.281 127 P C -1.082 176.244 177.300 0.043 0.000 1.281 127 P CA -0.681 62.438 63.100 0.031 0.000 0.811 127 P CB 0.967 32.669 31.700 0.002 0.000 1.154 128 E N 0.240 120.459 120.200 0.031 0.000 2.166 128 E HA 0.439 4.789 4.350 0.000 0.000 0.279 128 E C -1.056 175.561 176.600 0.028 0.000 1.095 128 E CA -0.375 56.047 56.400 0.036 0.000 0.888 128 E CB -0.275 29.440 29.700 0.025 0.000 1.041 128 E HN 0.529 nan 8.360 nan 0.000 0.414 129 A N 4.592 127.435 122.820 0.039 0.000 2.601 129 A HA 0.418 4.738 4.320 0.000 0.000 0.291 129 A C -1.068 176.543 177.584 0.046 0.000 1.075 129 A CA -0.962 51.093 52.037 0.031 0.000 0.671 129 A CB 1.209 20.220 19.000 0.017 0.000 1.277 129 A HN 0.595 nan 8.150 nan 0.000 0.417 137 D N 0.080 120.384 120.400 -0.161 0.000 2.506 137 D HA 0.222 4.862 4.640 0.000 0.000 0.272 137 D C 0.843 176.986 176.300 -0.261 0.000 1.214 137 D CA -0.536 53.351 54.000 -0.188 0.000 1.067 137 D CB 1.097 41.825 40.800 -0.120 0.000 1.117 137 D HN 0.215 nan 8.370 nan 0.000 0.578 138 V N -0.267 119.462 119.914 -0.310 0.000 2.568 138 V HA -0.226 3.894 4.120 0.000 0.000 0.253 138 V C 1.325 177.076 176.094 -0.571 0.000 1.072 138 V CA 1.653 63.690 62.300 -0.438 0.000 1.084 138 V CB -0.847 30.683 31.823 -0.488 0.000 0.676 138 V HN 0.501 nan 8.190 nan 0.000 0.469 139 H N -0.188 118.699 119.070 -0.305 0.000 2.526 139 H HA 0.252 4.808 4.556 0.000 0.000 0.274 139 H C 0.865 175.912 175.328 -0.468 0.000 0.999 139 H CA 0.370 56.194 56.048 -0.373 0.000 1.157 139 H CB 0.047 29.633 29.762 -0.292 0.000 1.407 139 H HN 0.620 nan 8.280 nan 0.000 0.568 140 Q N 0.097 119.655 119.800 -0.403 0.000 2.493 140 Q HA -0.176 4.164 4.340 0.000 0.000 0.278 140 Q C -0.245 175.627 176.000 -0.212 0.000 1.216 140 Q CA 0.381 55.891 55.803 -0.489 0.000 0.875 140 Q CB -1.079 26.966 28.738 -1.155 0.000 1.262 140 Q HN 0.459 nan 8.270 nan 0.000 0.468 141 R N 0.052 120.488 120.500 -0.106 0.000 2.500 141 R HA 0.498 4.839 4.340 0.000 0.000 0.277 141 R C 0.145 176.430 176.300 -0.026 0.000 1.026 141 R CA -0.582 55.506 56.100 -0.020 0.000 1.058 141 R CB 1.201 31.493 30.300 -0.013 0.000 1.078 141 R HN -0.076 nan 8.270 nan 0.000 0.509 142 V N 4.599 124.516 119.914 0.004 0.000 2.488 142 V HA 0.046 4.166 4.120 0.000 0.000 0.277 142 V C 1.235 177.326 176.094 -0.004 0.000 1.046 142 V CA 0.134 62.436 62.300 0.004 0.000 0.986 142 V CB 1.106 32.943 31.823 0.023 0.000 0.989 142 V HN 0.715 nan 8.190 nan 0.000 0.475 143 L N 3.116 124.332 121.223 -0.012 0.000 2.316 143 L HA 0.300 4.640 4.340 0.000 0.000 0.207 143 L C 0.912 177.788 176.870 0.011 0.000 1.070 143 L CA 0.761 55.597 54.840 -0.007 0.000 0.820 143 L CB 0.463 42.510 42.059 -0.021 0.000 0.992 143 L HN 0.732 nan 8.230 nan 0.000 0.466 144 S N -1.493 114.210 115.700 0.005 0.000 2.586 144 S HA 0.241 4.711 4.470 0.000 0.000 0.277 144 S C -1.870 172.722 174.600 -0.013 0.000 1.131 144 S CA -0.910 57.297 58.200 0.012 0.000 0.848 144 S CB 1.326 64.554 63.200 0.046 0.000 1.091 144 S HN 0.007 nan 8.310 nan 0.000 0.453 145 D N 1.707 122.108 120.400 0.001 0.000 2.348 145 D HA 0.577 5.217 4.640 0.000 0.000 0.249 145 D C -0.377 175.885 176.300 -0.063 0.000 1.110 145 D CA -0.070 53.931 54.000 0.002 0.000 0.967 145 D CB 0.942 41.769 40.800 0.044 0.000 1.139 145 D HN 0.490 nan 8.370 nan 0.000 0.466 146 L N 0.211 121.397 121.223 -0.061 0.000 2.371 146 L HA 0.319 4.659 4.340 0.000 0.000 0.262 146 L C 0.797 177.678 176.870 0.018 0.000 1.006 146 L CA -0.588 54.172 54.840 -0.133 0.000 0.818 146 L CB 1.887 43.815 42.059 -0.218 0.000 1.354 146 L HN 0.529 nan 8.230 nan 0.000 0.415 147 S N 0.525 116.274 115.700 0.082 0.000 3.961 147 S HA -0.268 4.202 4.470 0.000 0.000 0.627 147 S C 1.215 175.883 174.600 0.112 0.000 2.148 147 S CA 1.254 59.523 58.200 0.115 0.000 4.099 147 S CB -1.190 62.065 63.200 0.092 0.000 0.219 147 S HN 0.636 nan 8.310 nan 0.000 0.744 148 L N 0.681 121.972 121.223 0.112 0.000 1.997 148 L HA -0.200 4.140 4.340 0.000 0.000 0.216 148 L C 2.197 179.144 176.870 0.129 0.000 1.074 148 L CA 2.211 57.124 54.840 0.122 0.000 0.763 148 L CB -0.498 41.648 42.059 0.146 0.000 0.890 148 L HN 0.570 nan 8.230 nan 0.000 0.434 149 L N -0.701 120.613 121.223 0.151 0.000 2.591 149 L HA 0.154 4.494 4.340 0.000 0.000 0.228 149 L C 1.188 178.112 176.870 0.090 0.000 1.133 149 L CA 0.372 55.306 54.840 0.157 0.000 0.880 149 L CB -0.884 41.314 42.059 0.232 0.000 1.033 149 L HN 0.100 nan 8.230 nan 0.000 0.450 150 G N -1.249 107.595 108.800 0.074 0.000 2.546 150 G HA2 0.376 4.336 3.960 0.000 0.000 0.308 150 G HA3 0.376 4.336 3.960 0.000 0.000 0.308 150 G C -1.814 173.081 174.900 -0.009 0.000 1.273 150 G CA -0.884 44.245 45.100 0.048 0.000 1.015 150 G HN -0.047 nan 8.290 nan 0.000 0.498 151 P HA -0.099 nan 4.420 nan 0.000 0.216 151 P C 1.163 178.310 177.300 -0.255 0.000 1.150 151 P CA 1.766 64.628 63.100 -0.396 0.000 0.843 151 P CB 0.083 31.105 31.700 -1.130 0.000 0.787 152 D N -0.959 119.372 120.400 -0.114 0.000 2.317 152 D HA -0.107 4.533 4.640 0.000 0.000 0.211 152 D C 0.383 176.743 176.300 0.099 0.000 0.966 152 D CA 0.275 54.349 54.000 0.124 0.000 0.876 152 D CB -0.802 40.159 40.800 0.268 0.000 0.927 152 D HN -0.037 nan 8.370 nan 0.000 0.519 153 K N -0.747 119.697 120.400 0.072 0.000 3.035 153 K HA -0.194 4.126 4.320 0.000 0.000 0.262 153 K C 1.053 177.701 176.600 0.081 0.000 1.024 153 K CA 0.237 56.565 56.287 0.068 0.000 0.748 153 K CB -1.969 30.559 32.500 0.046 0.000 1.247 153 K HN 0.548 nan 8.250 nan 0.000 0.482 154 G N -0.165 108.695 108.800 0.099 0.000 2.162 154 G HA2 -0.337 3.623 3.960 0.000 0.000 0.260 154 G HA3 -0.337 3.623 3.960 0.000 0.000 0.260 154 G C 0.684 175.631 174.900 0.078 0.000 0.976 154 G CA 0.666 45.820 45.100 0.090 0.000 0.655 154 G HN 0.255 nan 8.290 nan 0.000 0.533 155 K N 0.545 120.994 120.400 0.082 0.000 2.367 155 K HA 0.420 4.740 4.320 0.000 0.000 0.194 155 K C 1.332 177.974 176.600 0.070 0.000 1.027 155 K CA 0.956 57.282 56.287 0.065 0.000 1.075 155 K CB 0.280 32.814 32.500 0.057 0.000 0.845 155 K HN 1.722 nan 8.250 nan 0.000 0.529 156 G N -0.046 108.817 108.800 0.105 0.000 2.675 156 G HA2 0.171 4.131 3.960 0.000 0.000 0.686 156 G HA3 0.171 4.131 3.960 0.000 0.000 0.686 156 G C -0.167 174.808 174.900 0.125 0.000 1.215 156 G CA -0.593 44.574 45.100 0.111 0.000 0.777 156 G HN 0.462 nan 8.290 nan 0.000 0.638 157 G N -0.181 108.700 108.800 0.135 0.000 2.349 157 G HA2 0.694 4.654 3.960 0.000 0.000 0.294 157 G HA3 0.694 4.654 3.960 0.000 0.000 0.294 157 G C -1.381 173.538 174.900 0.031 0.000 1.380 157 G CA -0.428 44.698 45.100 0.044 0.000 0.811 157 G HN 0.801 nan 8.290 nan 0.000 0.519 158 K N 0.197 120.499 120.400 -0.163 0.000 2.323 158 K HA 0.514 4.835 4.320 0.000 0.000 0.259 158 K C -1.682 174.919 176.600 0.002 0.000 0.947 158 K CA -0.514 55.777 56.287 0.006 0.000 0.819 158 K CB 2.159 34.644 32.500 -0.026 0.000 1.109 158 K HN 0.450 nan 8.250 nan 0.000 0.429 159 Y N 2.289 122.727 120.300 0.231 0.000 2.328 159 Y HA 0.286 4.836 4.550 0.000 0.000 0.337 159 Y C -0.415 175.556 175.900 0.118 0.000 0.966 159 Y CA -1.108 57.134 58.100 0.236 0.000 1.136 159 Y CB 1.238 39.826 38.460 0.213 0.000 1.170 159 Y HN 0.373 nan 8.280 nan 0.000 0.470 160 L N 5.858 127.170 121.223 0.149 0.000 2.262 160 L HA 0.484 4.825 4.340 0.000 0.000 0.288 160 L C -1.149 175.706 176.870 -0.026 0.000 1.035 160 L CA -0.573 54.206 54.840 -0.101 0.000 0.820 160 L CB 0.084 41.872 42.059 -0.451 0.000 1.204 160 L HN 0.397 nan 8.230 nan 0.000 0.424 161 I N 6.797 127.378 120.570 0.018 0.000 2.312 161 I HA 0.275 4.445 4.170 0.000 0.000 0.291 161 I C -0.005 176.090 176.117 -0.036 0.000 1.031 161 I CA -0.429 60.906 61.300 0.059 0.000 1.293 161 I CB 1.044 39.173 38.000 0.214 0.000 1.403 161 I HN 0.213 nan 8.210 nan 0.000 0.484 162 V N 8.864 128.738 119.914 -0.067 0.000 2.472 162 V HA 0.368 4.488 4.120 0.000 0.000 0.290 162 V C -2.135 173.904 176.094 -0.092 0.000 1.037 162 V CA -1.835 60.381 62.300 -0.140 0.000 0.908 162 V CB 1.604 33.364 31.823 -0.105 0.000 0.985 162 V HN 0.567 nan 8.190 nan 0.000 0.454 163 P HA 0.164 nan 4.420 nan 0.000 0.269 163 P C -1.934 175.418 177.300 0.086 0.000 1.209 163 P CA -1.232 61.859 63.100 -0.016 0.000 0.776 163 P CB 0.233 31.935 31.700 0.004 0.000 0.876 164 P HA -0.026 nan 4.420 nan 0.000 0.233 164 P C 0.715 178.074 177.300 0.100 0.000 1.167 164 P CA 0.596 63.739 63.100 0.072 0.000 0.770 164 P CB -0.028 31.694 31.700 0.036 0.000 0.837 165 G N 1.332 110.221 108.800 0.148 0.000 2.414 165 G HA2 -0.082 3.878 3.960 0.000 0.000 0.236 165 G HA3 -0.082 3.878 3.960 0.000 0.000 0.236 165 G C 1.001 175.947 174.900 0.078 0.000 1.293 165 G CA -0.230 44.937 45.100 0.111 0.000 0.869 165 G HN 0.001 nan 8.290 nan 0.000 0.556 166 E N 1.183 121.394 120.200 0.019 0.000 2.273 166 E HA -0.178 4.172 4.350 0.000 0.000 0.198 166 E C 2.166 178.734 176.600 -0.053 0.000 1.002 166 E CA 0.872 57.270 56.400 -0.004 0.000 0.828 166 E CB 0.006 29.698 29.700 -0.014 0.000 0.747 166 E HN 0.788 nan 8.360 nan 0.000 0.491 167 K N 0.040 120.353 120.400 -0.144 0.000 2.211 167 K HA -0.177 4.143 4.320 0.000 0.000 0.204 167 K C 0.700 177.043 176.600 -0.430 0.000 1.047 167 K CA 1.187 57.268 56.287 -0.343 0.000 0.935 167 K CB -0.016 32.150 32.500 -0.557 0.000 0.728 167 K HN 0.143 nan 8.250 nan 0.000 0.452 168 Y N 0.612 120.923 120.300 0.019 0.000 2.636 168 Y HA 0.154 4.704 4.550 0.000 0.000 0.260 168 Y C 1.224 177.131 175.900 0.011 0.000 1.177 168 Y CA -0.437 57.674 58.100 0.019 0.000 1.209 168 Y CB 0.384 38.856 38.460 0.020 0.000 1.166 168 Y HN 0.059 nan 8.280 nan 0.000 0.531 169 K N -0.561 119.898 120.400 0.099 0.000 2.152 169 K HA -0.157 4.163 4.320 0.000 0.000 0.206 169 K C 0.223 176.858 176.600 0.060 0.000 1.048 169 K CA 1.999 58.327 56.287 0.069 0.000 0.933 169 K CB -0.040 32.481 32.500 0.035 0.000 0.721 169 K HN 0.159 nan 8.250 nan 0.000 0.447 170 D N 0.836 121.272 120.400 0.059 0.000 2.342 170 D HA 0.050 4.690 4.640 0.000 0.000 0.221 170 D C -0.419 175.920 176.300 0.065 0.000 1.101 170 D CA -0.109 53.922 54.000 0.051 0.000 0.837 170 D CB 0.235 41.058 40.800 0.038 0.000 0.938 170 D HN 0.097 nan 8.370 nan 0.000 0.508 171 L N 1.761 123.036 121.223 0.087 0.000 2.315 171 L HA 0.274 4.614 4.340 0.000 0.000 0.283 171 L C -0.352 176.525 176.870 0.011 0.000 1.089 171 L CA 0.128 55.012 54.840 0.073 0.000 0.833 171 L CB 0.380 42.505 42.059 0.110 0.000 1.170 171 L HN -0.218 nan 8.230 nan 0.000 0.442 172 N N 3.977 122.680 118.700 0.005 0.000 2.732 172 N HA 0.381 5.121 4.740 0.000 0.000 0.230 172 N C -2.762 172.758 175.510 0.016 0.000 1.487 172 N CA -0.776 52.272 53.050 -0.004 0.000 0.765 172 N CB 0.452 38.950 38.487 0.018 0.000 1.384 172 N HN 0.334 nan 8.380 nan 0.000 0.530 173 P HA 0.143 nan 4.420 nan 0.000 0.271 173 P C -0.392 176.997 177.300 0.149 0.000 1.218 173 P CA -0.141 63.018 63.100 0.098 0.000 0.780 173 P CB 0.722 32.474 31.700 0.087 0.000 0.901 174 K N 1.062 121.531 120.400 0.114 0.000 2.237 174 K HA 0.392 4.712 4.320 0.000 0.000 0.270 174 K C 0.854 177.425 176.600 -0.049 0.000 1.015 174 K CA 0.305 56.610 56.287 0.030 0.000 0.949 174 K CB -0.074 32.426 32.500 0.001 0.000 0.976 174 K HN 0.703 nan 8.250 nan 0.000 0.472 175 G N 1.815 110.503 108.800 -0.187 0.000 2.141 175 G HA2 -0.233 3.727 3.960 0.000 0.000 0.242 175 G HA3 -0.233 3.727 3.960 0.000 0.000 0.242 175 G C -0.989 173.483 174.900 -0.713 0.000 0.982 175 G CA 0.204 45.046 45.100 -0.430 0.000 0.662 175 G HN 0.534 nan 8.290 nan 0.000 0.527 176 Y N -1.508 118.614 120.300 -0.297 0.000 2.562 176 Y HA 0.626 5.176 4.550 0.000 0.000 0.345 176 Y C -0.427 175.253 175.900 -0.366 0.000 1.045 176 Y CA -1.545 56.341 58.100 -0.357 0.000 1.028 176 Y CB 1.236 39.564 38.460 -0.221 0.000 1.297 176 Y HN 0.067 nan 8.280 nan 0.000 0.463 177 Y N 1.522 121.796 120.300 -0.043 0.000 2.535 177 Y HA 0.389 4.939 4.550 0.000 0.000 0.349 177 Y C -0.124 175.794 175.900 0.030 0.000 0.992 177 Y CA -1.159 56.889 58.100 -0.085 0.000 1.248 177 Y CB 0.267 38.535 38.460 -0.320 0.000 1.124 177 Y HN 0.200 nan 8.280 nan 0.000 0.520 178 V N 5.983 125.988 119.914 0.151 0.000 2.427 178 V HA 0.142 4.262 4.120 0.000 0.000 0.268 178 V C 0.215 176.368 176.094 0.098 0.000 1.046 178 V CA -0.350 61.994 62.300 0.074 0.000 0.970 178 V CB 0.058 31.891 31.823 0.016 0.000 1.001 178 V HN 0.427 nan 8.190 nan 0.000 0.476 179 I N 5.984 126.611 120.570 0.094 0.000 2.377 179 I HA 0.510 4.680 4.170 0.000 0.000 0.293 179 I C 0.358 176.497 176.117 0.037 0.000 0.987 179 I CA -0.556 60.797 61.300 0.087 0.000 1.185 179 I CB 1.656 39.730 38.000 0.123 0.000 1.341 179 I HN 0.558 nan 8.210 nan 0.000 0.455 180 R N 6.307 126.823 120.500 0.028 0.000 2.477 180 R HA 0.350 4.690 4.340 0.000 0.000 0.285 180 R C -2.304 173.998 176.300 0.004 0.000 1.415 180 R CA -1.347 54.760 56.100 0.013 0.000 1.446 180 R CB 1.105 31.417 30.300 0.019 0.000 1.110 180 R HN 0.445 nan 8.270 nan 0.000 0.590 181 P HA 0.076 nan 4.420 nan 0.000 0.272 181 P C -0.417 176.874 177.300 -0.015 0.000 1.240 181 P CA -0.262 62.821 63.100 -0.028 0.000 0.791 181 P CB 1.169 32.829 31.700 -0.067 0.000 0.978 182 K N -0.738 119.654 120.400 -0.013 0.000 2.374 182 K HA 0.122 4.442 4.320 0.000 0.000 0.196 182 K C 1.006 177.607 176.600 0.001 0.000 1.023 182 K CA 0.271 56.559 56.287 0.003 0.000 1.103 182 K CB 0.198 32.705 32.500 0.011 0.000 0.848 182 K HN 0.633 nan 8.250 nan 0.000 0.528 183 T N -2.895 111.644 114.554 -0.025 0.000 2.907 183 T HA 0.300 4.650 4.350 0.000 0.000 0.290 183 T C 0.486 175.142 174.700 -0.072 0.000 1.066 183 T CA -0.946 61.128 62.100 -0.043 0.000 1.012 183 T CB 1.532 70.356 68.868 -0.073 0.000 1.184 183 T HN -0.252 nan 8.240 nan 0.000 0.522 184 N N -0.147 118.506 118.700 -0.078 0.000 2.305 184 N HA 0.092 4.832 4.740 0.000 0.000 0.179 184 N C 0.358 175.769 175.510 -0.165 0.000 1.019 184 N CA 0.461 53.462 53.050 -0.083 0.000 0.869 184 N CB -0.093 38.370 38.487 -0.041 0.000 1.000 184 N HN 0.471 nan 8.380 nan 0.000 0.431 185 V N 3.430 123.227 119.914 -0.195 0.000 2.405 185 V HA 0.172 4.292 4.120 0.000 0.000 0.264 185 V C 0.453 176.330 176.094 -0.361 0.000 1.048 185 V CA -0.433 61.705 62.300 -0.269 0.000 0.966 185 V CB 0.661 32.351 31.823 -0.221 0.000 1.015 185 V HN -0.008 nan 8.190 nan 0.000 0.477 186 V N 3.250 122.821 119.914 -0.571 0.000 3.046 186 V HA 0.734 4.854 4.120 0.000 0.000 0.316 186 V C -1.112 174.605 176.094 -0.628 0.000 1.104 186 V CA -1.100 60.837 62.300 -0.606 0.000 1.006 186 V CB 2.043 33.428 31.823 -0.730 0.000 1.058 186 V HN 0.662 nan 8.190 nan 0.000 0.440 187 Y N 0.427 120.379 120.300 -0.580 0.000 2.406 187 Y HA 0.785 5.335 4.550 0.000 0.000 0.340 187 Y C 0.074 175.775 175.900 -0.331 0.000 0.975 187 Y CA -0.287 57.534 58.100 -0.465 0.000 1.056 187 Y CB 1.985 40.206 38.460 -0.399 0.000 1.210 187 Y HN 1.114 nan 8.280 nan 0.000 0.448 188 G N 2.850 111.348 108.800 -0.505 0.000 2.487 188 G HA2 0.545 4.505 3.960 0.000 0.000 0.314 188 G HA3 0.545 4.505 3.960 0.000 0.000 0.314 188 G C -0.975 173.666 174.900 -0.431 0.000 1.267 188 G CA -0.687 44.264 45.100 -0.247 0.000 0.937 188 G HN 0.979 nan 8.290 nan 0.000 0.481 189 G N 0.701 109.410 108.800 -0.151 0.000 2.566 189 G HA2 0.643 4.603 3.960 0.000 0.000 0.311 189 G HA3 0.643 4.603 3.960 0.000 0.000 0.311 189 G C -1.014 173.948 174.900 0.102 0.000 1.322 189 G CA -0.609 44.468 45.100 -0.039 0.000 0.969 189 G HN 0.650 nan 8.290 nan 0.000 0.490 190 I N 1.299 121.973 120.570 0.173 0.000 2.569 190 I HA 0.406 4.577 4.170 0.000 0.000 0.290 190 I C -0.233 176.079 176.117 0.324 0.000 1.088 190 I CA -0.825 60.596 61.300 0.203 0.000 1.047 190 I CB 2.629 40.706 38.000 0.129 0.000 1.237 190 I HN 0.267 nan 8.210 nan 0.000 0.421 191 R N 6.239 126.914 120.500 0.292 0.000 2.265 191 R HA 0.582 4.922 4.340 0.000 0.000 0.319 191 R C -0.775 175.615 176.300 0.150 0.000 1.006 191 R CA -0.733 55.516 56.100 0.247 0.000 0.880 191 R CB 1.543 31.994 30.300 0.251 0.000 1.077 191 R HN 0.514 nan 8.270 nan 0.000 0.454 192 I N 5.064 125.700 120.570 0.109 0.000 2.337 192 I HA 0.011 4.181 4.170 0.000 0.000 0.291 192 I C 1.276 177.425 176.117 0.055 0.000 1.046 192 I CA -0.001 61.350 61.300 0.086 0.000 1.324 192 I CB 0.775 38.837 38.000 0.103 0.000 1.409 192 I HN 0.556 nan 8.210 nan 0.000 0.494 193 L N 3.873 125.131 121.223 0.058 0.000 2.477 193 L HA 0.108 4.448 4.340 0.000 0.000 0.220 193 L C 1.012 177.895 176.870 0.021 0.000 1.106 193 L CA 0.049 54.917 54.840 0.047 0.000 0.851 193 L CB -0.274 41.829 42.059 0.074 0.000 0.994 193 L HN 0.560 nan 8.230 nan 0.000 0.462 194 E N 2.962 123.174 120.200 0.020 0.000 2.694 194 E HA -0.077 4.274 4.350 0.000 0.000 0.250 194 E C -1.403 175.190 176.600 -0.012 0.000 0.963 194 E CA -1.011 55.393 56.400 0.006 0.000 0.949 194 E CB 0.585 30.288 29.700 0.003 0.000 0.911 194 E HN 0.031 nan 8.360 nan 0.000 0.500 195 P HA -0.078 nan 4.420 nan 0.000 0.222 195 P C -0.127 177.148 177.300 -0.042 0.000 1.153 195 P CA 0.492 63.563 63.100 -0.047 0.000 0.798 195 P CB 0.213 31.881 31.700 -0.053 0.000 0.796 196 D N 0.724 121.107 120.400 -0.028 0.000 2.344 196 D HA 0.029 4.670 4.640 0.000 0.000 0.253 196 D C 1.448 177.737 176.300 -0.017 0.000 1.255 196 D CA -0.079 53.907 54.000 -0.024 0.000 0.894 196 D CB 1.248 42.036 40.800 -0.019 0.000 1.067 196 D HN -0.223 nan 8.370 nan 0.000 0.492 197 V N 4.409 124.312 119.914 -0.018 0.000 2.252 197 V HA -0.308 3.812 4.120 0.000 0.000 0.249 197 V C 1.792 177.889 176.094 0.005 0.000 1.056 197 V CA 1.946 64.244 62.300 -0.002 0.000 1.022 197 V CB -0.487 31.331 31.823 -0.010 0.000 0.641 197 V HN 0.522 nan 8.190 nan 0.000 0.445 198 D N -0.519 119.878 120.400 -0.004 0.000 2.158 198 D HA -0.207 4.433 4.640 0.000 0.000 0.197 198 D C 2.267 178.559 176.300 -0.013 0.000 0.995 198 D CA 1.419 55.416 54.000 -0.005 0.000 0.846 198 D CB -0.273 40.521 40.800 -0.010 0.000 0.941 198 D HN 0.268 nan 8.370 nan 0.000 0.456 199 R N 0.586 121.076 120.500 -0.016 0.000 2.083 199 R HA -0.108 4.232 4.340 0.000 0.000 0.237 199 R C 1.867 178.147 176.300 -0.034 0.000 1.137 199 R CA 1.150 57.236 56.100 -0.023 0.000 0.951 199 R CB -0.788 29.501 30.300 -0.018 0.000 0.851 199 R HN 0.080 nan 8.270 nan 0.000 0.434 200 V N -0.234 119.666 119.914 -0.024 0.000 2.255 200 V HA -0.235 3.885 4.120 0.000 0.000 0.247 200 V C 2.292 178.327 176.094 -0.097 0.000 1.051 200 V CA 2.008 64.283 62.300 -0.043 0.000 1.018 200 V CB -0.449 31.388 31.823 0.023 0.000 0.641 200 V HN 0.238 nan 8.190 nan 0.000 0.445 201 V N -0.676 119.219 119.914 -0.032 0.000 2.548 201 V HA -0.151 3.969 4.120 0.000 0.000 0.249 201 V C 2.202 178.256 176.094 -0.066 0.000 1.055 201 V CA 1.714 63.994 62.300 -0.033 0.000 1.065 201 V CB -0.625 31.237 31.823 0.065 0.000 0.681 201 V HN 0.526 nan 8.190 nan 0.000 0.462 202 K N -1.204 119.165 120.400 -0.052 0.000 2.335 202 K HA 0.100 4.420 4.320 0.000 0.000 0.195 202 K C 2.079 178.643 176.600 -0.060 0.000 1.058 202 K CA 0.279 56.536 56.287 -0.050 0.000 0.988 202 K CB 0.229 32.710 32.500 -0.031 0.000 0.880 202 K HN 0.327 nan 8.250 nan 0.000 0.513 203 Q N -0.090 119.672 119.800 -0.063 0.000 2.548 203 Q HA 0.077 4.417 4.340 0.000 0.000 0.230 203 Q C 2.245 178.200 176.000 -0.075 0.000 0.899 203 Q CA 0.570 56.338 55.803 -0.059 0.000 0.936 203 Q CB 0.194 28.908 28.738 -0.041 0.000 1.114 203 Q HN 0.004 nan 8.270 nan 0.000 0.606 204 V N 0.926 120.786 119.914 -0.090 0.000 2.221 204 V HA -0.186 3.934 4.120 0.000 0.000 0.240 204 V C 2.483 178.483 176.094 -0.156 0.000 1.041 204 V CA 1.716 63.954 62.300 -0.103 0.000 0.991 204 V CB -0.942 30.821 31.823 -0.100 0.000 0.634 204 V HN 0.035 nan 8.190 nan 0.000 0.450 205 V N 0.604 120.358 119.914 -0.267 0.000 2.324 205 V HA -0.182 3.938 4.120 0.000 0.000 0.250 205 V C 0.033 175.983 176.094 -0.239 0.000 1.060 205 V CA 2.566 64.650 62.300 -0.360 0.000 1.042 205 V CB -2.079 29.309 31.823 -0.725 0.000 0.650 205 V HN 0.511 nan 8.190 nan 0.000 0.450 206 P HA -0.069 nan 4.420 nan 0.000 0.225 206 P C 0.777 178.014 177.300 -0.104 0.000 1.148 206 P CA 1.234 64.255 63.100 -0.132 0.000 0.779 206 P CB -0.190 31.448 31.700 -0.104 0.000 0.780 207 N N -1.389 117.254 118.700 -0.096 0.000 2.235 207 N HA 0.161 4.901 4.740 0.000 0.000 0.209 207 N C 0.000 175.475 175.510 -0.059 0.000 1.122 207 N CA -0.009 53.001 53.050 -0.067 0.000 0.845 207 N CB 0.057 38.514 38.487 -0.050 0.000 1.004 207 N HN 0.134 nan 8.380 nan 0.000 0.499 208 I N 0.809 121.330 120.570 -0.082 0.000 2.359 208 I HA 0.316 4.486 4.170 0.000 0.000 0.294 208 I C 0.051 176.119 176.117 -0.082 0.000 0.987 208 I CA -0.417 60.843 61.300 -0.068 0.000 1.225 208 I CB 1.401 39.352 38.000 -0.082 0.000 1.366 208 I HN 0.039 nan 8.210 nan 0.000 0.466 209 T N 0.821 115.336 114.554 -0.066 0.000 2.821 209 T HA 0.629 4.979 4.350 0.000 0.000 0.306 209 T C -0.463 174.181 174.700 -0.092 0.000 1.313 209 T CA -0.828 61.219 62.100 -0.089 0.000 1.012 209 T CB 1.934 70.757 68.868 -0.075 0.000 1.298 209 T HN 0.565 nan 8.240 nan 0.000 0.502 210 T N -0.872 113.596 114.554 -0.142 0.000 2.942 210 T HA 0.798 5.148 4.350 0.000 0.000 0.289 210 T C -0.860 173.750 174.700 -0.151 0.000 1.044 210 T CA -0.827 61.160 62.100 -0.188 0.000 1.023 210 T CB 2.023 70.679 68.868 -0.354 0.000 1.123 210 T HN 1.032 nan 8.240 nan 0.000 0.512 211 Q N 0.673 120.390 119.800 -0.138 0.000 2.364 211 Q HA 0.370 4.710 4.340 0.000 0.000 0.257 211 Q C -3.209 172.749 176.000 -0.071 0.000 0.956 211 Q CA -1.736 54.016 55.803 -0.086 0.000 0.924 211 Q CB 2.374 31.096 28.738 -0.027 0.000 1.413 211 Q HN 0.381 nan 8.270 nan 0.000 0.418 212 P HA 0.007 nan 4.420 nan 0.000 0.269 212 P C -1.161 176.149 177.300 0.017 0.000 1.209 212 P CA 0.212 63.285 63.100 -0.045 0.000 0.776 212 P CB 0.393 32.061 31.700 -0.054 0.000 0.876 213 Y N 3.998 124.232 120.300 -0.111 0.000 2.435 213 Y HA 0.450 5.001 4.550 0.000 0.000 0.251 213 Y C 0.381 176.242 175.900 -0.065 0.000 1.077 213 Y CA 1.157 59.191 58.100 -0.111 0.000 1.243 213 Y CB -0.554 37.794 38.460 -0.187 0.000 1.107 213 Y HN 0.532 nan 8.280 nan 0.000 0.496 214 A N 2.427 125.215 122.820 -0.053 0.000 1.442 214 A HA -0.212 4.108 4.320 0.000 0.000 0.185 214 A C 0.849 178.251 177.584 -0.304 0.000 1.221 214 A CA 0.926 52.911 52.037 -0.087 0.000 0.594 214 A CB -1.747 17.230 19.000 -0.039 0.000 1.144 214 A HN 0.986 nan 8.150 nan 0.000 0.160 215 D N 0.375 120.678 120.400 -0.162 0.000 2.853 215 D HA -0.286 4.354 4.640 0.000 0.000 0.198 215 D C 1.431 177.519 176.300 -0.354 0.000 1.076 215 D CA 3.962 57.871 54.000 -0.152 0.000 1.019 215 D CB -1.087 39.659 40.800 -0.090 0.000 1.115 215 D HN 2.813 nan 8.370 nan 0.000 0.409 216 G N -0.115 108.134 108.800 -0.918 0.000 2.184 216 G HA2 -0.280 3.680 3.960 0.000 0.000 0.206 216 G HA3 -0.280 3.680 3.960 0.000 0.000 0.206 216 G C 0.931 175.585 174.900 -0.411 0.000 0.995 216 G CA 0.755 45.358 45.100 -0.828 0.000 0.651 216 G HN 0.485 nan 8.290 nan 0.000 0.511 217 K N -0.535 119.660 120.400 -0.342 0.000 2.217 217 K HA 0.333 4.653 4.320 0.000 0.000 0.202 217 K C 0.506 177.024 176.600 -0.136 0.000 1.051 217 K CA 0.767 56.948 56.287 -0.177 0.000 0.952 217 K CB 0.083 32.504 32.500 -0.131 0.000 0.736 217 K HN 0.569 nan 8.250 nan 0.000 0.453 218 L N -0.412 120.705 121.223 -0.175 0.000 2.626 218 L HA -0.152 4.188 4.340 0.000 0.000 0.571 218 L C 0.417 177.255 176.870 -0.054 0.000 1.001 218 L CA 0.676 55.472 54.840 -0.073 0.000 1.280 218 L CB -1.616 40.439 42.059 -0.006 0.000 1.779 218 L HN 0.283 nan 8.230 nan 0.000 0.887 219 G N 2.741 111.514 108.800 -0.046 0.000 2.535 219 G HA2 0.518 4.478 3.960 0.000 0.000 0.282 219 G HA3 0.518 4.478 3.960 0.000 0.000 0.282 219 G C 0.036 174.914 174.900 -0.038 0.000 1.350 219 G CA -0.564 44.509 45.100 -0.044 0.000 1.039 219 G HN 0.768 nan 8.290 nan 0.000 0.509 220 R N 0.032 120.508 120.500 -0.041 0.000 2.491 220 R HA 0.167 4.508 4.340 0.000 0.000 0.283 220 R C 0.065 176.334 176.300 -0.052 0.000 1.072 220 R CA -0.201 55.874 56.100 -0.042 0.000 1.048 220 R CB 0.317 30.593 30.300 -0.041 0.000 0.983 220 R HN 0.357 nan 8.270 nan 0.000 0.450 221 K N 4.214 124.585 120.400 -0.049 0.000 2.448 221 K HA 0.069 4.389 4.320 0.000 0.000 0.278 221 K C -0.223 176.329 176.600 -0.080 0.000 1.009 221 K CA 0.326 56.576 56.287 -0.061 0.000 0.995 221 K CB 0.571 33.040 32.500 -0.051 0.000 0.917 221 K HN 0.494 nan 8.250 nan 0.000 0.481 222 I N 6.202 126.709 120.570 -0.106 0.000 2.312 222 I HA 0.185 4.355 4.170 0.000 0.000 0.290 222 I C -1.735 174.296 176.117 -0.142 0.000 1.008 222 I CA -2.377 58.846 61.300 -0.128 0.000 1.226 222 I CB 1.074 38.978 38.000 -0.159 0.000 1.371 222 I HN 0.421 nan 8.210 nan 0.000 0.468 223 P HA 0.091 nan 4.420 nan 0.000 0.274 223 P C -0.368 176.811 177.300 -0.201 0.000 1.246 223 P CA -0.229 62.782 63.100 -0.149 0.000 0.795 223 P CB 1.137 32.760 31.700 -0.129 0.000 1.006 224 V N 1.170 120.963 119.914 -0.201 0.000 2.555 224 V HA 0.326 4.446 4.120 0.000 0.000 0.286 224 V C 0.975 176.897 176.094 -0.287 0.000 1.044 224 V CA -0.053 62.101 62.300 -0.244 0.000 1.026 224 V CB 0.214 31.920 31.823 -0.196 0.000 0.981 224 V HN 0.752 nan 8.190 nan 0.000 0.480 225 A N 5.230 127.764 122.820 -0.475 0.000 2.282 225 A HA 0.686 5.007 4.320 0.000 0.000 0.319 225 A C -0.160 177.216 177.584 -0.347 0.000 1.121 225 A CA -0.731 51.005 52.037 -0.501 0.000 0.836 225 A CB 0.703 19.155 19.000 -0.913 0.000 1.146 225 A HN 0.718 nan 8.150 nan 0.000 0.494 226 Q N 0.584 120.286 119.800 -0.163 0.000 2.293 226 Q HA 0.304 4.644 4.340 0.000 0.000 0.251 226 Q C -0.355 175.579 176.000 -0.111 0.000 0.930 226 Q CA -0.369 55.383 55.803 -0.085 0.000 0.893 226 Q CB 1.175 29.893 28.738 -0.033 0.000 1.215 226 Q HN 0.402 nan 8.270 nan 0.000 0.425 227 V N 6.024 125.770 119.914 -0.280 0.000 2.446 227 V HA 0.087 4.207 4.120 0.000 0.000 0.276 227 V C -1.556 174.305 176.094 -0.389 0.000 1.030 227 V CA -0.874 61.103 62.300 -0.539 0.000 1.033 227 V CB 0.315 31.701 31.823 -0.728 0.000 0.993 227 V HN 0.672 nan 8.190 nan 0.000 0.477 228 P HA 0.086 nan 4.420 nan 0.000 0.273 228 P C -0.196 177.048 177.300 -0.094 0.000 1.250 228 P CA -0.420 62.559 63.100 -0.201 0.000 0.793 228 P CB 0.787 32.396 31.700 -0.151 0.000 1.011 229 E N 1.082 121.280 120.200 -0.004 0.000 1.999 229 E HA 0.220 4.570 4.350 0.000 0.000 0.296 229 E C -0.036 176.629 176.600 0.109 0.000 1.187 229 E CA 0.286 56.720 56.400 0.057 0.000 1.229 229 E CB -0.821 28.905 29.700 0.044 0.000 1.131 229 E HN 0.379 nan 8.360 nan 0.000 0.478 230 I N 0.949 121.634 120.570 0.192 0.000 2.582 230 I HA 0.150 4.320 4.170 0.000 0.000 0.292 230 I C -0.019 176.321 176.117 0.371 0.000 1.066 230 I CA -0.888 60.573 61.300 0.267 0.000 1.053 230 I CB 2.157 40.368 38.000 0.352 0.000 1.241 230 I HN -0.099 nan 8.210 nan 0.000 0.421 231 D N 7.473 128.020 120.400 0.245 0.000 2.374 231 D HA 0.155 4.795 4.640 0.000 0.000 0.240 231 D C -0.833 175.584 176.300 0.195 0.000 1.229 231 D CA 0.220 54.322 54.000 0.171 0.000 0.895 231 D CB 0.583 41.425 40.800 0.070 0.000 1.046 231 D HN 0.379 nan 8.370 nan 0.000 0.498 232 W N 1.428 122.766 121.300 0.064 0.000 2.929 232 W HA 0.693 5.353 4.660 0.000 0.000 0.345 232 W C -1.059 175.410 176.519 -0.083 0.000 1.151 232 W CA -0.990 56.351 57.345 -0.006 0.000 1.111 232 W CB 1.270 30.750 29.460 0.034 0.000 1.449 232 W HN 0.122 nan 8.180 nan 0.000 0.572 233 T N -0.086 114.284 114.554 -0.307 0.000 2.827 233 T HA 0.225 4.576 4.350 0.000 0.000 0.328 233 T C -0.650 173.903 174.700 -0.244 0.000 1.598 233 T CA -0.227 61.452 62.100 -0.701 0.000 1.043 233 T CB 0.732 69.243 68.868 -0.596 0.000 1.447 233 T HN 0.693 nan 8.240 nan 0.000 0.491 234 H N 2.132 120.977 119.070 -0.375 0.000 2.592 234 H HA 0.499 5.056 4.556 0.000 0.000 0.279 234 H C 0.819 176.036 175.328 -0.184 0.000 1.089 234 H CA -0.404 55.521 56.048 -0.205 0.000 1.150 234 H CB -0.623 28.984 29.762 -0.258 0.000 1.575 234 H HN 0.637 nan 8.280 nan 0.000 0.547 235 I N -1.023 119.203 120.570 -0.573 0.000 2.752 235 I HA 0.290 4.460 4.170 0.000 0.000 0.287 235 I C -2.287 173.713 176.117 -0.195 0.000 1.188 235 I CA -2.271 58.776 61.300 -0.421 0.000 1.427 235 I CB 0.295 38.051 38.000 -0.406 0.000 1.365 235 I HN -0.100 nan 8.210 nan 0.000 0.585 236 P HA 0.066 nan 4.420 nan 0.000 0.265 236 P C -0.711 176.610 177.300 0.035 0.000 1.187 236 P CA 0.118 63.206 63.100 -0.019 0.000 0.766 236 P CB 0.482 32.219 31.700 0.061 0.000 0.820 237 K N 1.631 122.081 120.400 0.083 0.000 2.440 237 K HA 0.306 4.626 4.320 0.000 0.000 0.252 237 K C 0.179 176.896 176.600 0.195 0.000 1.044 237 K CA -0.419 55.926 56.287 0.096 0.000 0.962 237 K CB 0.207 32.743 32.500 0.060 0.000 1.269 237 K HN 0.534 nan 8.250 nan 0.000 0.505 238 D N -2.032 118.460 120.400 0.153 0.000 2.689 238 D HA 0.482 5.122 4.640 0.000 0.000 0.255 238 D C 0.610 177.025 176.300 0.192 0.000 1.113 238 D CA -0.292 53.806 54.000 0.164 0.000 1.115 238 D CB 0.028 40.890 40.800 0.103 0.000 1.334 238 D HN 0.567 nan 8.370 nan 0.000 0.621 239 G N -0.605 108.309 108.800 0.190 0.000 2.614 239 G HA2 -0.323 3.638 3.960 0.000 0.000 0.303 239 G HA3 -0.323 3.638 3.960 0.000 0.000 0.303 239 G C 0.734 175.857 174.900 0.371 0.000 1.270 239 G CA 0.558 45.799 45.100 0.235 0.000 0.988 239 G HN 0.621 nan 8.290 nan 0.000 0.551 240 L N 0.934 122.368 121.223 0.351 0.000 2.418 240 L HA 0.076 4.417 4.340 0.000 0.000 0.218 240 L C 2.796 179.908 176.870 0.402 0.000 1.125 240 L CA 0.919 56.042 54.840 0.471 0.000 0.835 240 L CB -0.307 41.967 42.059 0.359 0.000 0.953 240 L HN 0.493 nan 8.230 nan 0.000 0.454 241 E N -0.280 120.077 120.200 0.262 0.000 2.110 241 E HA -0.261 4.089 4.350 0.000 0.000 0.193 241 E C 1.877 178.539 176.600 0.103 0.000 0.988 241 E CA 1.246 57.749 56.400 0.172 0.000 0.804 241 E CB -0.226 29.546 29.700 0.120 0.000 0.745 241 E HN 0.493 nan 8.360 nan 0.000 0.458 242 Y N -0.335 119.946 120.300 -0.031 0.000 2.181 242 Y HA -0.244 4.306 4.550 0.000 0.000 0.288 242 Y C 1.912 177.582 175.900 -0.384 0.000 1.146 242 Y CA 1.778 59.728 58.100 -0.251 0.000 1.164 242 Y CB -0.445 37.803 38.460 -0.352 0.000 0.982 242 Y HN 0.024 nan 8.280 nan 0.000 0.515 243 W N 0.608 122.017 121.300 0.181 0.000 2.436 243 W HA -0.049 4.611 4.660 0.000 0.000 0.284 243 W C 2.560 178.889 176.519 -0.316 0.000 1.225 243 W CA 1.236 58.571 57.345 -0.017 0.000 1.271 243 W CB -0.274 29.258 29.460 0.121 0.000 1.114 243 W HN -0.088 nan 8.180 nan 0.000 0.559 244 K N -0.039 120.373 120.400 0.020 0.000 2.097 244 K HA -0.145 4.175 4.320 0.000 0.000 0.206 244 K C 1.707 178.279 176.600 -0.047 0.000 1.049 244 K CA 1.828 58.104 56.287 -0.019 0.000 0.933 244 K CB -0.260 32.354 32.500 0.191 0.000 0.717 244 K HN -0.023 nan 8.250 nan 0.000 0.442 245 T N 1.637 116.114 114.554 -0.128 0.000 2.896 245 T HA -0.020 4.330 4.350 0.000 0.000 0.263 245 T C 1.733 176.295 174.700 -0.230 0.000 1.050 245 T CA 0.694 62.684 62.100 -0.184 0.000 1.140 245 T CB 0.023 68.733 68.868 -0.264 0.000 0.877 245 T HN 0.112 nan 8.240 nan 0.000 0.457 246 I N 1.442 121.822 120.570 -0.317 0.000 2.163 246 I HA -0.193 3.977 4.170 0.000 0.000 0.243 246 I C 2.411 178.509 176.117 -0.032 0.000 1.085 246 I CA 1.573 62.767 61.300 -0.177 0.000 1.347 246 I CB -1.194 36.764 38.000 -0.070 0.000 1.044 246 I HN 0.439 nan 8.210 nan 0.000 0.408 247 H N 1.219 120.192 119.070 -0.161 0.000 2.352 247 H HA -0.231 4.325 4.556 0.000 0.000 0.299 247 H C 2.160 177.445 175.328 -0.070 0.000 1.097 247 H CA 2.145 58.105 56.048 -0.147 0.000 1.311 247 H CB 0.082 29.646 29.762 -0.329 0.000 1.377 247 H HN 0.440 nan 8.280 nan 0.000 0.504 248 Q N 0.404 120.169 119.800 -0.059 0.000 2.084 248 Q HA -0.109 4.232 4.340 0.000 0.000 0.202 248 Q C 2.671 178.598 176.000 -0.123 0.000 0.978 248 Q CA 1.592 57.347 55.803 -0.080 0.000 0.844 248 Q CB 0.018 28.745 28.738 -0.018 0.000 0.898 248 Q HN 0.541 nan 8.270 nan 0.000 0.426 249 I N 0.588 121.088 120.570 -0.116 0.000 2.208 249 I HA -0.336 3.834 4.170 0.000 0.000 0.245 249 I C 2.218 178.289 176.117 -0.077 0.000 1.097 249 I CA 1.201 62.433 61.300 -0.114 0.000 1.363 249 I CB -0.233 37.691 38.000 -0.127 0.000 1.051 249 I HN 0.293 nan 8.210 nan 0.000 0.413 250 I N 0.033 120.564 120.570 -0.064 0.000 2.315 250 I HA -0.269 3.902 4.170 0.000 0.000 0.248 250 I C 2.541 178.594 176.117 -0.107 0.000 1.117 250 I CA 0.995 62.267 61.300 -0.048 0.000 1.404 250 I CB -0.396 37.576 38.000 -0.047 0.000 1.071 250 I HN 0.308 nan 8.210 nan 0.000 0.419 251 Q N 0.747 120.428 119.800 -0.198 0.000 2.119 251 Q HA -0.153 4.187 4.340 0.000 0.000 0.201 251 Q C 1.827 177.779 176.000 -0.079 0.000 0.972 251 Q CA 1.320 57.029 55.803 -0.157 0.000 0.847 251 Q CB -0.375 28.243 28.738 -0.201 0.000 0.903 251 Q HN 0.583 nan 8.270 nan 0.000 0.433 252 E N 0.412 120.567 120.200 -0.076 0.000 2.482 252 E HA 0.027 4.377 4.350 0.000 0.000 0.196 252 E C 0.029 176.602 176.600 -0.045 0.000 1.047 252 E CA 0.046 56.416 56.400 -0.050 0.000 0.869 252 E CB 0.278 29.945 29.700 -0.055 0.000 0.836 252 E HN 0.280 nan 8.360 nan 0.000 0.520 253 N N 0.809 119.483 118.700 -0.043 0.000 2.321 253 N HA 0.287 5.027 4.740 0.000 0.000 0.290 253 N C -2.673 172.835 175.510 -0.003 0.000 1.212 253 N CA -1.450 51.583 53.050 -0.028 0.000 0.767 253 N CB 2.188 40.650 38.487 -0.041 0.000 1.494 253 N HN -0.139 nan 8.380 nan 0.000 0.479 254 P HA 0.155 nan 4.420 nan 0.000 0.276 254 P C -0.422 176.896 177.300 0.031 0.000 1.252 254 P CA -0.298 62.811 63.100 0.015 0.000 0.802 254 P CB 0.982 32.692 31.700 0.017 0.000 1.035 255 V N 1.883 121.811 119.914 0.023 0.000 2.432 255 V HA 0.136 4.256 4.120 0.000 0.000 0.271 255 V C 0.822 176.931 176.094 0.025 0.000 1.046 255 V CA -0.029 62.289 62.300 0.030 0.000 0.945 255 V CB 0.053 31.877 31.823 0.002 0.000 0.992 255 V HN 0.498 nan 8.190 nan 0.000 0.471 256 E N 2.748 122.977 120.200 0.048 0.000 2.248 256 E HA 0.205 4.555 4.350 0.000 0.000 0.272 256 E C 0.610 177.210 176.600 -0.000 0.000 1.008 256 E CA -0.465 55.953 56.400 0.030 0.000 0.856 256 E CB 1.692 31.424 29.700 0.054 0.000 1.120 256 E HN 0.697 nan 8.360 nan 0.000 0.397 257 E N 2.439 122.626 120.200 -0.021 0.000 2.114 257 E HA -0.265 4.085 4.350 0.000 0.000 0.199 257 E C 1.852 178.416 176.600 -0.060 0.000 1.008 257 E CA 1.999 58.365 56.400 -0.056 0.000 0.810 257 E CB 0.018 29.691 29.700 -0.046 0.000 0.739 257 E HN 0.540 nan 8.360 nan 0.000 0.456 258 R N -0.243 120.250 120.500 -0.012 0.000 2.237 258 R HA -0.056 4.284 4.340 0.000 0.000 0.219 258 R C 0.541 176.867 176.300 0.043 0.000 1.080 258 R CA 1.561 57.672 56.100 0.019 0.000 0.995 258 R CB -0.053 30.271 30.300 0.039 0.000 0.875 258 R HN 0.110 nan 8.270 nan 0.000 0.462 259 D N 0.657 121.078 120.400 0.034 0.000 2.369 259 D HA 0.071 4.711 4.640 0.000 0.000 0.211 259 D C 1.223 177.467 176.300 -0.094 0.000 1.077 259 D CA -0.005 54.008 54.000 0.023 0.000 0.842 259 D CB 0.188 41.093 40.800 0.175 0.000 0.947 259 D HN 0.281 nan 8.370 nan 0.000 0.509 260 R N -0.143 120.275 120.500 -0.136 0.000 2.152 260 R HA -0.052 4.288 4.340 0.000 0.000 0.232 260 R C 1.384 177.571 176.300 -0.189 0.000 1.117 260 R CA 0.808 56.786 56.100 -0.204 0.000 0.981 260 R CB -0.084 30.041 30.300 -0.292 0.000 0.870 260 R HN 0.097 nan 8.270 nan 0.000 0.451 261 F N 0.158 120.061 119.950 -0.077 0.000 2.416 261 F HA 0.019 4.547 4.527 0.000 0.000 0.296 261 F C 1.377 177.095 175.800 -0.136 0.000 1.099 261 F CA -0.060 57.893 58.000 -0.078 0.000 1.427 261 F CB -0.309 38.659 39.000 -0.053 0.000 1.079 261 F HN -0.289 nan 8.300 nan 0.000 0.536 265 Q N 0.181 120.004 119.800 0.038 0.000 2.311 265 Q HA 0.204 4.544 4.340 0.000 0.000 0.203 265 Q C 1.480 177.496 176.000 0.027 0.000 0.954 265 Q CA 1.199 57.023 55.803 0.035 0.000 0.885 265 Q CB -0.012 28.724 28.738 -0.003 0.000 0.963 265 Q HN 0.719 nan 8.270 nan 0.000 0.471 266 L N 0.179 121.399 121.223 -0.006 0.000 2.416 266 L HA 0.001 4.341 4.340 0.000 0.000 0.216 266 L C 2.289 179.160 176.870 0.002 0.000 1.098 266 L CA 0.257 55.096 54.840 -0.002 0.000 0.840 266 L CB -0.176 41.882 42.059 -0.001 0.000 0.981 266 L HN 0.128 nan 8.230 nan 0.000 0.462 267 K N 1.183 121.560 120.400 -0.038 0.000 2.032 267 K HA -0.247 4.073 4.320 0.000 0.000 0.218 267 K C 1.691 178.159 176.600 -0.219 0.000 1.054 267 K CA 2.059 58.251 56.287 -0.159 0.000 0.941 267 K CB -0.234 32.098 32.500 -0.280 0.000 0.720 267 K HN 0.117 nan 8.250 nan 0.000 0.449 268 F N 0.779 120.740 119.950 0.018 0.000 2.802 268 F HA 0.067 4.594 4.527 0.000 0.000 0.300 268 F C 1.411 177.215 175.800 0.007 0.000 1.168 268 F CA 0.444 58.453 58.000 0.014 0.000 1.433 268 F CB 0.161 39.165 39.000 0.007 0.000 1.115 268 F HN 0.039 nan 8.300 nan 0.000 0.582 269 L N -0.954 120.336 121.223 0.111 0.000 2.607 269 L HA 0.280 4.620 4.340 0.000 0.000 0.228 269 L C 1.644 178.575 176.870 0.102 0.000 1.123 269 L CA 0.557 55.431 54.840 0.056 0.000 0.890 269 L CB -0.243 41.786 42.059 -0.050 0.000 1.103 269 L HN 0.294 nan 8.230 nan 0.000 0.468 270 G N 0.890 109.752 108.800 0.104 0.000 2.144 270 G HA2 -0.237 3.724 3.960 0.000 0.000 0.218 270 G HA3 -0.237 3.724 3.960 0.000 0.000 0.218 270 G C 0.054 175.111 174.900 0.263 0.000 0.988 270 G CA -0.373 44.817 45.100 0.151 0.000 0.659 270 G HN 0.247 nan 8.290 nan 0.000 0.522 271 I N 1.104 121.785 120.570 0.183 0.000 2.382 271 I HA 0.534 4.704 4.170 0.000 0.000 0.285 271 I C -0.095 176.091 176.117 0.116 0.000 1.007 271 I CA -0.460 60.962 61.300 0.204 0.000 1.142 271 I CB 1.477 39.563 38.000 0.142 0.000 1.289 271 I HN 0.082 nan 8.210 nan 0.000 0.453 272 E N 4.812 125.095 120.200 0.139 0.000 2.383 272 E HA 0.345 4.695 4.350 0.000 0.000 0.275 272 E C -1.134 175.491 176.600 0.042 0.000 0.918 272 E CA -1.164 55.266 56.400 0.050 0.000 0.764 272 E CB 3.161 32.869 29.700 0.013 0.000 1.252 272 E HN 0.352 nan 8.360 nan 0.000 0.449 273 K N 0.164 120.561 120.400 -0.004 0.000 2.322 273 K HA 0.301 4.621 4.320 0.000 0.000 0.283 273 K C 0.631 177.229 176.600 -0.002 0.000 1.042 273 K CA 1.034 57.304 56.287 -0.027 0.000 0.958 273 K CB 0.400 32.883 32.500 -0.028 0.000 0.984 273 K HN 0.722 nan 8.250 nan 0.000 0.473 274 G N 3.026 111.827 108.800 0.001 0.000 2.175 274 G HA2 -0.241 3.719 3.960 0.000 0.000 0.244 274 G HA3 -0.241 3.719 3.960 0.000 0.000 0.244 274 G C -0.422 174.514 174.900 0.059 0.000 0.982 274 G CA 0.178 45.293 45.100 0.024 0.000 0.641 274 G HN 0.568 nan 8.290 nan 0.000 0.527 275 K N 0.997 121.459 120.400 0.104 0.000 2.375 275 K HA 0.555 4.875 4.320 0.000 0.000 0.249 275 K C -2.509 174.255 176.600 0.273 0.000 0.942 275 K CA -1.977 54.394 56.287 0.140 0.000 0.806 275 K CB 3.002 35.564 32.500 0.104 0.000 1.227 275 K HN 0.040 nan 8.250 nan 0.000 0.430 276 P HA 0.030 nan 4.420 nan 0.000 0.273 276 P C -0.904 176.446 177.300 0.083 0.000 1.250 276 P CA -0.291 62.912 63.100 0.171 0.000 0.793 276 P CB 0.451 32.202 31.700 0.084 0.000 1.011 277 F N 1.997 121.723 119.950 -0.374 0.000 2.303 277 F HA 0.335 4.862 4.527 0.000 0.000 0.368 277 F C -0.260 175.439 175.800 -0.167 0.000 1.105 277 F CA -0.933 56.821 58.000 -0.409 0.000 1.153 277 F CB -0.695 37.854 39.000 -0.751 0.000 1.362 277 F HN 0.179 nan 8.300 nan 0.000 0.511 278 N N 6.793 125.304 118.700 -0.316 0.000 2.757 278 N HA 0.209 4.949 4.740 0.000 0.000 0.296 278 N C -2.633 172.671 175.510 -0.343 0.000 1.874 278 N CA -1.258 51.602 53.050 -0.317 0.000 0.885 278 N CB 0.497 38.902 38.487 -0.138 0.000 1.242 278 N HN 0.316 nan 8.380 nan 0.000 0.488 279 P HA -0.025 nan 4.420 nan 0.000 0.264 279 P C 0.397 177.579 177.300 -0.196 0.000 1.193 279 P CA 0.145 63.028 63.100 -0.360 0.000 0.763 279 P CB 0.719 32.129 31.700 -0.485 0.000 0.810 280 T N -0.123 114.369 114.554 -0.103 0.000 2.726 280 T HA 0.062 4.412 4.350 0.000 0.000 0.294 280 T C 1.310 175.976 174.700 -0.057 0.000 1.013 280 T CA -0.425 61.637 62.100 -0.065 0.000 0.996 280 T CB 0.625 69.475 68.868 -0.030 0.000 1.016 280 T HN 0.308 nan 8.240 nan 0.000 0.529 281 E N 0.694 120.870 120.200 -0.040 0.000 2.110 281 E HA -0.116 4.234 4.350 0.000 0.000 0.193 281 E C 2.082 178.669 176.600 -0.022 0.000 0.988 281 E CA 1.318 57.700 56.400 -0.030 0.000 0.804 281 E CB -0.338 29.348 29.700 -0.023 0.000 0.745 281 E HN 0.757 nan 8.360 nan 0.000 0.458 282 E N 0.851 121.040 120.200 -0.019 0.000 2.110 282 E HA -0.147 4.203 4.350 0.000 0.000 0.193 282 E C 2.123 178.718 176.600 -0.009 0.000 0.988 282 E CA 0.994 57.386 56.400 -0.013 0.000 0.804 282 E CB -0.158 29.536 29.700 -0.009 0.000 0.745 282 E HN 0.323 nan 8.360 nan 0.000 0.458 283 Q N 0.269 120.063 119.800 -0.010 0.000 2.123 283 Q HA -0.068 4.272 4.340 0.000 0.000 0.199 283 Q C 1.959 177.951 176.000 -0.014 0.000 0.966 283 Q CA 1.014 56.813 55.803 -0.008 0.000 0.845 283 Q CB -0.038 28.698 28.738 -0.004 0.000 0.907 283 Q HN 0.167 nan 8.270 nan 0.000 0.439 284 K N 0.980 121.371 120.400 -0.015 0.000 2.057 284 K HA -0.176 4.144 4.320 0.000 0.000 0.207 284 K C 2.069 178.687 176.600 0.029 0.000 1.049 284 K CA 1.132 57.427 56.287 0.013 0.000 0.931 284 K CB -0.092 32.409 32.500 0.002 0.000 0.714 284 K HN 0.034 nan 8.250 nan 0.000 0.440 285 K N 1.307 121.713 120.400 0.011 0.000 2.063 285 K HA -0.160 4.160 4.320 0.000 0.000 0.208 285 K C 2.019 178.628 176.600 0.016 0.000 1.048 285 K CA 1.382 57.674 56.287 0.008 0.000 0.928 285 K CB -0.080 32.412 32.500 -0.012 0.000 0.713 285 K HN 0.068 nan 8.250 nan 0.000 0.442 286 I N 1.023 121.602 120.570 0.016 0.000 2.202 286 I HA -0.296 3.874 4.170 0.000 0.000 0.242 286 I C 2.222 178.388 176.117 0.081 0.000 1.091 286 I CA 1.087 62.421 61.300 0.058 0.000 1.368 286 I CB -0.222 37.810 38.000 0.053 0.000 1.058 286 I HN 0.181 nan 8.210 nan 0.000 0.410 287 L N 0.179 121.385 121.223 -0.029 0.000 2.083 287 L HA -0.220 4.120 4.340 0.000 0.000 0.209 287 L C 2.528 179.507 176.870 0.182 0.000 1.083 287 L CA 1.222 55.977 54.840 -0.143 0.000 0.752 287 L CB -0.493 41.362 42.059 -0.341 0.000 0.899 287 L HN 0.285 nan 8.230 nan 0.000 0.433 288 L N -0.476 120.852 121.223 0.175 0.000 2.046 288 L HA -0.211 4.129 4.340 0.000 0.000 0.208 288 L C 2.585 179.561 176.870 0.176 0.000 1.077 288 L CA 1.122 56.082 54.840 0.201 0.000 0.747 288 L CB -0.351 41.784 42.059 0.127 0.000 0.896 288 L HN 0.238 nan 8.230 nan 0.000 0.432 289 E N 0.273 120.562 120.200 0.148 0.000 2.150 289 E HA -0.151 4.199 4.350 0.000 0.000 0.193 289 E C 2.070 178.855 176.600 0.309 0.000 0.985 289 E CA 1.182 57.673 56.400 0.150 0.000 0.814 289 E CB 0.014 29.724 29.700 0.016 0.000 0.752 289 E HN 0.377 nan 8.360 nan 0.000 0.466 290 A N -0.335 122.704 122.820 0.364 0.000 1.930 290 A HA -0.104 4.216 4.320 0.000 0.000 0.217 290 A C 2.367 180.019 177.584 0.113 0.000 1.175 290 A CA 1.601 53.805 52.037 0.278 0.000 0.627 290 A CB -0.531 18.616 19.000 0.245 0.000 0.815 290 A HN 0.251 nan 8.150 nan 0.000 0.443 291 S N -0.545 115.284 115.700 0.214 0.000 2.383 291 S HA -0.132 4.338 4.470 0.000 0.000 0.227 291 S C 2.022 176.457 174.600 -0.274 0.000 1.026 291 S CA 1.500 59.654 58.200 -0.076 0.000 0.981 291 S CB -0.193 63.127 63.200 0.200 0.000 0.818 291 S HN 0.689 nan 8.310 nan 0.000 0.472 292 K N 1.224 121.582 120.400 -0.070 0.000 1.985 292 K HA -0.079 4.241 4.320 0.000 0.000 0.210 292 K C 1.932 178.461 176.600 -0.119 0.000 1.047 292 K CA 1.566 57.812 56.287 -0.068 0.000 0.932 292 K CB -0.321 32.183 32.500 0.006 0.000 0.716 292 K HN 0.187 nan 8.250 nan 0.000 0.439 293 V N 1.007 120.889 119.914 -0.053 0.000 2.427 293 V HA -0.141 3.979 4.120 0.000 0.000 0.248 293 V C 2.493 178.469 176.094 -0.197 0.000 1.051 293 V CA 1.990 64.264 62.300 -0.043 0.000 1.048 293 V CB -0.911 30.995 31.823 0.138 0.000 0.666 293 V HN 0.632 nan 8.190 nan 0.000 0.456 294 G N -0.134 108.426 108.800 -0.401 0.000 2.418 294 G HA2 -0.306 3.654 3.960 0.000 0.000 0.217 294 G HA3 -0.306 3.654 3.960 0.000 0.000 0.217 294 G C 1.725 176.196 174.900 -0.714 0.000 1.158 294 G CA 0.980 45.659 45.100 -0.702 0.000 0.771 294 G HN 0.451 nan 8.290 nan 0.000 0.545 295 R N 0.788 120.853 120.500 -0.724 0.000 2.075 295 R HA 0.193 4.533 4.340 0.000 0.000 0.232 295 R C 1.874 178.049 176.300 -0.208 0.000 1.126 295 R CA 0.856 56.793 56.100 -0.272 0.000 0.963 295 R CB -0.396 29.823 30.300 -0.135 0.000 0.858 295 R HN 0.350 nan 8.270 nan 0.000 0.435 299 Q N 0.770 120.061 119.800 -0.849 0.000 2.020 299 Q HA -0.094 4.246 4.340 0.000 0.000 0.202 299 Q C 2.164 177.632 176.000 -0.887 0.000 0.982 299 Q CA 2.057 57.224 55.803 -1.060 0.000 0.838 299 Q CB -0.172 28.246 28.738 -0.533 0.000 0.899 299 Q HN 0.637 nan 8.270 nan 0.000 0.423 300 S N 1.294 116.736 115.700 -0.430 0.000 2.359 300 S HA -0.211 4.260 4.470 0.000 0.000 0.224 300 S C 1.701 176.158 174.600 -0.238 0.000 1.035 300 S CA 1.632 59.696 58.200 -0.227 0.000 1.018 300 S CB -0.454 62.672 63.200 -0.123 0.000 0.876 300 S HN 0.392 nan 8.310 nan 0.000 0.448 301 N N 1.464 120.013 118.700 -0.252 0.000 2.120 301 N HA -0.147 4.594 4.740 0.000 0.000 0.188 301 N C 1.399 176.796 175.510 -0.189 0.000 1.024 301 N CA 1.620 54.578 53.050 -0.153 0.000 0.852 301 N CB -0.322 38.127 38.487 -0.065 0.000 1.003 301 N HN 0.278 nan 8.380 nan 0.000 0.424 302 D N -1.066 119.115 120.400 -0.365 0.000 2.084 302 D HA -0.151 4.489 4.640 0.000 0.000 0.196 302 D C 1.292 177.430 176.300 -0.271 0.000 0.985 302 D CA 1.277 55.087 54.000 -0.317 0.000 0.826 302 D CB -0.280 40.203 40.800 -0.528 0.000 0.978 302 D HN 0.345 nan 8.370 nan 0.000 0.456 303 Y N 0.265 120.340 120.300 -0.375 0.000 2.439 303 Y HA 0.074 4.624 4.550 0.000 0.000 0.292 303 Y C 2.610 178.405 175.900 -0.175 0.000 1.130 303 Y CA 0.903 58.704 58.100 -0.499 0.000 1.254 303 Y CB -1.022 37.138 38.460 -0.500 0.000 1.000 303 Y HN 0.010 nan 8.280 nan 0.000 0.554 304 T N -1.034 113.492 114.554 -0.047 0.000 2.894 304 T HA -0.063 4.287 4.350 0.000 0.000 0.258 304 T C 0.918 175.507 174.700 -0.186 0.000 1.043 304 T CA 0.337 62.392 62.100 -0.075 0.000 1.141 304 T CB -0.150 68.659 68.868 -0.098 0.000 0.873 304 T HN 0.110 nan 8.240 nan 0.000 0.449 305 K N 1.441 121.629 120.400 -0.353 0.000 3.311 305 K HA -0.241 4.079 4.320 0.000 0.000 0.270 305 K C 1.218 177.356 176.600 -0.770 0.000 0.927 305 K CA 0.137 55.962 56.287 -0.771 0.000 0.706 305 K CB -0.471 31.829 32.500 -0.333 0.000 1.418 305 K HN 0.562 nan 8.250 nan 0.000 0.459 306 R N -0.179 119.940 120.500 -0.636 0.000 2.293 306 R HA -0.157 4.183 4.340 0.000 0.000 0.219 306 R C 1.296 177.466 176.300 -0.217 0.000 1.091 306 R CA 1.766 57.679 56.100 -0.312 0.000 1.004 306 R CB -0.394 29.814 30.300 -0.154 0.000 0.865 306 R HN 0.420 nan 8.270 nan 0.000 0.469 307 F N -0.514 119.450 119.950 0.024 0.000 2.765 307 F HA 0.432 4.959 4.527 0.000 0.000 0.302 307 F C -0.262 175.560 175.800 0.036 0.000 1.111 307 F CA -0.740 57.278 58.000 0.029 0.000 1.359 307 F CB 0.026 39.049 39.000 0.039 0.000 1.097 307 F HN -0.276 nan 8.300 nan 0.000 0.577 308 T N 1.966 116.530 114.554 0.016 0.000 2.879 308 T HA 0.282 4.632 4.350 0.000 0.000 0.290 308 T C -0.467 174.248 174.700 0.026 0.000 0.993 308 T CA -0.654 61.498 62.100 0.086 0.000 0.975 308 T CB 2.089 71.028 68.868 0.120 0.000 0.981 308 T HN -0.060 nan 8.240 nan 0.000 0.439 309 Q N 2.233 122.061 119.800 0.047 0.000 2.312 309 Q HA 0.350 4.690 4.340 0.000 0.000 0.236 309 Q C -2.359 173.674 176.000 0.054 0.000 0.965 309 Q CA -2.375 53.447 55.803 0.032 0.000 0.894 309 Q CB 0.309 29.059 28.738 0.021 0.000 1.225 309 Q HN 0.336 nan 8.270 nan 0.000 0.478 310 P HA -0.071 nan 4.420 nan 0.000 0.266 310 P C 0.076 177.430 177.300 0.090 0.000 1.195 310 P CA 0.258 63.421 63.100 0.104 0.000 0.768 310 P CB 0.268 32.030 31.700 0.104 0.000 0.838 311 Y N 2.679 122.948 120.300 -0.052 0.000 2.145 311 Y HA -0.066 4.484 4.550 0.000 0.000 0.286 311 Y C 0.383 176.122 175.900 -0.267 0.000 1.145 311 Y CA 1.665 59.599 58.100 -0.276 0.000 1.148 311 Y CB 0.164 38.262 38.460 -0.604 0.000 0.981 311 Y HN 0.346 nan 8.280 nan 0.000 0.507 312 W N 2.232 123.628 121.300 0.160 0.000 2.475 312 W HA 0.315 4.976 4.660 0.000 0.000 0.317 312 W C -0.061 176.486 176.519 0.047 0.000 1.046 312 W CA -1.782 55.591 57.345 0.047 0.000 1.215 312 W CB 0.703 30.218 29.460 0.091 0.000 1.335 312 W HN -0.208 nan 8.180 nan 0.000 0.471 313 K N 0.914 121.438 120.400 0.206 0.000 2.527 313 K HA 0.161 4.481 4.320 0.000 0.000 0.278 313 K C 1.224 177.897 176.600 0.122 0.000 0.981 313 K CA 1.671 58.029 56.287 0.118 0.000 1.009 313 K CB 0.209 32.749 32.500 0.066 0.000 0.895 313 K HN 0.759 nan 8.250 nan 0.000 0.493 314 G N 2.169 111.019 108.800 0.084 0.000 2.168 314 G HA2 -0.280 3.680 3.960 0.000 0.000 0.257 314 G HA3 -0.280 3.680 3.960 0.000 0.000 0.257 314 G C 0.014 174.970 174.900 0.093 0.000 0.997 314 G CA 0.863 46.001 45.100 0.064 0.000 0.708 314 G HN 0.943 nan 8.290 nan 0.000 0.520 315 T N -4.028 110.620 114.554 0.156 0.000 2.887 315 T HA 0.602 4.952 4.350 0.000 0.000 0.292 315 T C 0.633 175.417 174.700 0.140 0.000 1.087 315 T CA -0.076 62.145 62.100 0.202 0.000 1.009 315 T CB 1.555 70.698 68.868 0.459 0.000 1.203 315 T HN 0.020 nan 8.240 nan 0.000 0.518 316 N N -0.829 117.888 118.700 0.029 0.000 2.353 316 N HA 0.172 4.912 4.740 0.000 0.000 0.185 316 N C -0.564 174.934 175.510 -0.020 0.000 1.098 316 N CA -0.419 52.596 53.050 -0.057 0.000 0.872 316 N CB 0.200 38.571 38.487 -0.194 0.000 0.970 316 N HN 0.555 nan 8.380 nan 0.000 0.467 317 W N 2.259 123.641 121.300 0.136 0.000 2.181 317 W HA 0.200 4.860 4.660 0.000 0.000 0.335 317 W C 0.426 176.990 176.519 0.074 0.000 1.310 317 W CA -0.137 57.279 57.345 0.119 0.000 1.226 317 W CB 0.529 30.105 29.460 0.193 0.000 1.155 317 W HN -0.270 nan 8.180 nan 0.000 0.565 318 K N 1.599 122.186 120.400 0.312 0.000 2.532 318 K HA 0.142 4.462 4.320 0.000 0.000 0.265 318 K C -1.222 175.445 176.600 0.112 0.000 0.948 318 K CA -1.190 55.214 56.287 0.195 0.000 0.842 318 K CB 1.884 34.487 32.500 0.171 0.000 1.392 318 K HN 0.260 nan 8.250 nan 0.000 0.436 319 D N 1.366 121.797 120.400 0.051 0.000 2.458 319 D HA 0.006 4.646 4.640 0.000 0.000 0.243 319 D C 0.749 177.047 176.300 -0.004 0.000 1.146 319 D CA 0.297 54.267 54.000 -0.050 0.000 0.877 319 D CB 1.528 42.311 40.800 -0.029 0.000 1.176 319 D HN 0.670 nan 8.370 nan 0.000 0.461 320 A N 3.875 126.665 122.820 -0.050 0.000 1.929 320 A HA -0.041 4.279 4.320 0.000 0.000 0.216 320 A C 1.307 178.693 177.584 -0.332 0.000 1.176 320 A CA 0.511 52.525 52.037 -0.038 0.000 0.628 320 A CB -0.054 18.916 19.000 -0.050 0.000 0.816 320 A HN 0.630 nan 8.150 nan 0.000 0.444 321 I N 1.721 121.856 120.570 -0.726 0.000 2.269 321 I HA 0.061 4.231 4.170 0.000 0.000 0.293 321 I C 1.120 176.920 176.117 -0.528 0.000 1.106 321 I CA 0.124 60.758 61.300 -1.109 0.000 1.248 321 I CB 0.992 38.215 38.000 -1.295 0.000 1.444 321 I HN 0.333 nan 8.210 nan 0.000 0.497 322 S N 3.950 119.460 115.700 -0.316 0.000 2.548 322 S HA 0.086 4.556 4.470 0.000 0.000 0.215 322 S C 0.491 174.966 174.600 -0.208 0.000 0.976 322 S CA -0.276 57.850 58.200 -0.123 0.000 0.908 322 S CB 0.307 63.602 63.200 0.158 0.000 0.781 322 S HN 0.415 nan 8.310 nan 0.000 0.519 323 V N 3.064 122.800 119.914 -0.296 0.000 2.617 323 V HA 0.653 4.773 4.120 0.000 0.000 0.298 323 V C 0.290 176.274 176.094 -0.183 0.000 1.048 323 V CA -0.425 61.746 62.300 -0.215 0.000 0.964 323 V CB 1.699 33.422 31.823 -0.167 0.000 1.004 323 V HN 0.642 nan 8.190 nan 0.000 0.466 324 S N 5.848 121.478 115.700 -0.117 0.000 2.669 324 S HA 0.397 4.867 4.470 0.000 0.000 0.270 324 S C 1.063 175.639 174.600 -0.040 0.000 1.225 324 S CA -0.631 57.513 58.200 -0.093 0.000 0.991 324 S CB 1.046 64.189 63.200 -0.095 0.000 0.987 324 S HN 0.653 nan 8.310 nan 0.000 0.552 325 L N 0.407 121.611 121.223 -0.031 0.000 2.083 325 L HA -0.070 4.270 4.340 0.000 0.000 0.209 325 L C 1.631 178.509 176.870 0.012 0.000 1.083 325 L CA 1.754 56.597 54.840 0.004 0.000 0.752 325 L CB -0.821 41.236 42.059 -0.002 0.000 0.899 325 L HN 0.830 nan 8.230 nan 0.000 0.433 326 D N -1.791 118.602 120.400 -0.011 0.000 2.395 326 D HA -0.017 4.624 4.640 0.000 0.000 0.213 326 D C 0.772 177.060 176.300 -0.020 0.000 1.110 326 D CA -0.200 53.792 54.000 -0.013 0.000 0.835 326 D CB 0.129 40.916 40.800 -0.022 0.000 0.965 326 D HN 0.227 nan 8.370 nan 0.000 0.505 327 Q N -0.703 119.085 119.800 -0.020 0.000 2.452 327 Q HA -0.220 4.121 4.340 0.000 0.000 0.248 327 Q C -0.628 175.322 176.000 -0.083 0.000 0.874 327 Q CA 0.787 56.571 55.803 -0.031 0.000 1.208 327 Q CB -1.196 27.544 28.738 0.003 0.000 1.569 327 Q HN 0.414 nan 8.270 nan 0.000 0.579 328 R N 0.384 120.820 120.500 -0.106 0.000 2.265 328 R HA 0.501 4.841 4.340 0.000 0.000 0.328 328 R C -0.193 175.968 176.300 -0.231 0.000 0.969 328 R CA -0.163 55.847 56.100 -0.150 0.000 0.832 328 R CB 1.892 32.134 30.300 -0.097 0.000 1.139 328 R HN 0.042 nan 8.270 nan 0.000 0.457 329 S N 0.870 116.321 115.700 -0.415 0.000 2.713 329 S HA 0.022 4.493 4.470 0.000 0.000 0.277 329 S C 1.367 175.767 174.600 -0.334 0.000 1.168 329 S CA -0.425 57.469 58.200 -0.510 0.000 0.994 329 S CB 1.344 63.836 63.200 -1.180 0.000 1.054 329 S HN 0.717 nan 8.310 nan 0.000 0.555 330 E N 1.378 121.440 120.200 -0.230 0.000 2.033 330 E HA -0.193 4.157 4.350 0.000 0.000 0.199 330 E C 0.867 177.425 176.600 -0.069 0.000 1.011 330 E CA 2.474 58.811 56.400 -0.106 0.000 0.815 330 E CB -0.343 29.331 29.700 -0.043 0.000 0.755 330 E HN 0.746 nan 8.360 nan 0.000 0.451 331 N N -1.461 117.225 118.700 -0.023 0.000 2.200 331 N HA 0.190 4.930 4.740 0.000 0.000 0.224 331 N C -1.214 174.398 175.510 0.171 0.000 1.179 331 N CA -0.074 53.022 53.050 0.075 0.000 0.877 331 N CB 0.862 39.421 38.487 0.121 0.000 1.072 331 N HN 0.269 nan 8.380 nan 0.000 0.519 332 Y N -2.554 117.748 120.300 0.003 0.000 2.624 332 Y HA 0.535 5.085 4.550 0.000 0.000 0.334 332 Y C -1.977 173.922 175.900 -0.002 0.000 1.155 332 Y CA -1.570 56.534 58.100 0.006 0.000 1.046 332 Y CB 0.825 39.288 38.460 0.004 0.000 1.316 332 Y HN -0.278 nan 8.280 nan 0.000 0.457 333 D N 1.616 122.100 120.400 0.141 0.000 2.177 333 D HA 0.204 4.844 4.640 0.000 0.000 0.247 333 D C -0.369 176.027 176.300 0.161 0.000 1.063 333 D CA -0.376 53.647 54.000 0.039 0.000 0.867 333 D CB 1.170 42.003 40.800 0.055 0.000 1.168 333 D HN 0.509 nan 8.370 nan 0.000 0.445 334 E N 2.568 122.787 120.200 0.031 0.000 3.259 334 E HA -0.076 4.274 4.350 0.000 0.000 0.307 334 E C 1.163 177.799 176.600 0.060 0.000 1.375 334 E CA -0.048 56.389 56.400 0.061 0.000 1.472 334 E CB -0.121 29.549 29.700 -0.050 0.000 1.174 334 E HN 0.398 nan 8.360 nan 0.000 0.473 335 L N 1.187 122.477 121.223 0.111 0.000 2.012 335 L HA -0.201 4.139 4.340 0.000 0.000 0.210 335 L C 1.382 178.282 176.870 0.050 0.000 1.073 335 L CA 2.008 56.903 54.840 0.092 0.000 0.748 335 L CB -0.041 42.095 42.059 0.129 0.000 0.891 335 L HN 0.067 nan 8.230 nan 0.000 0.431 336 D N -0.823 119.575 120.400 -0.004 0.000 2.162 336 D HA -0.113 4.527 4.640 0.000 0.000 0.203 336 D C 2.067 178.261 176.300 -0.176 0.000 0.967 336 D CA 1.004 54.992 54.000 -0.020 0.000 0.840 336 D CB -0.063 40.763 40.800 0.043 0.000 0.972 336 D HN 0.484 nan 8.370 nan 0.000 0.482 337 E N 1.338 121.274 120.200 -0.441 0.000 2.077 337 E HA -0.189 4.161 4.350 0.000 0.000 0.193 337 E C 2.132 178.656 176.600 -0.126 0.000 0.989 337 E CA 0.713 56.798 56.400 -0.524 0.000 0.800 337 E CB -0.491 28.925 29.700 -0.474 0.000 0.746 337 E HN 0.482 nan 8.360 nan 0.000 0.452 338 R N 1.150 121.641 120.500 -0.014 0.000 2.153 338 R HA 0.180 4.520 4.340 0.000 0.000 0.218 338 R C 2.227 178.659 176.300 0.220 0.000 1.072 338 R CA 1.088 57.283 56.100 0.158 0.000 0.990 338 R CB -0.356 30.133 30.300 0.315 0.000 0.889 338 R HN 0.094 nan 8.270 nan 0.000 0.452 339 A N 1.261 124.164 122.820 0.138 0.000 2.014 339 A HA 0.112 4.433 4.320 0.000 0.000 0.218 339 A C 2.341 180.011 177.584 0.143 0.000 1.163 339 A CA 1.244 53.363 52.037 0.137 0.000 0.652 339 A CB -0.398 18.659 19.000 0.094 0.000 0.808 339 A HN 0.548 nan 8.150 nan 0.000 0.449 340 A N -1.018 121.897 122.820 0.158 0.000 1.835 340 A HA -0.064 4.256 4.320 0.000 0.000 0.213 340 A C 2.143 179.858 177.584 0.220 0.000 1.210 340 A CA 1.104 53.256 52.037 0.192 0.000 0.605 340 A CB -1.108 18.117 19.000 0.375 0.000 0.860 340 A HN 0.804 nan 8.150 nan 0.000 0.447 341 W N -0.035 121.222 121.300 -0.071 0.000 2.335 341 W HA -0.212 4.448 4.660 0.000 0.000 0.311 341 W C 1.178 177.570 176.519 -0.212 0.000 1.213 341 W CA 1.611 58.821 57.345 -0.225 0.000 1.274 341 W CB -0.304 28.827 29.460 -0.548 0.000 1.148 341 W HN 0.328 nan 8.180 nan 0.000 0.498 342 F N -0.444 119.496 119.950 -0.016 0.000 2.802 342 F HA -0.068 4.459 4.527 0.000 0.000 0.300 342 F C 1.823 177.550 175.800 -0.120 0.000 1.168 342 F CA 0.521 58.412 58.000 -0.182 0.000 1.433 342 F CB -1.529 37.423 39.000 -0.080 0.000 1.115 342 F HN -0.027 nan 8.300 nan 0.000 0.582 343 Y N 1.586 121.867 120.300 -0.032 0.000 2.365 343 Y HA -0.067 4.483 4.550 0.000 0.000 0.293 343 Y C 1.913 177.758 175.900 -0.091 0.000 1.119 343 Y CA 1.537 59.603 58.100 -0.058 0.000 1.203 343 Y CB -0.072 38.340 38.460 -0.079 0.000 1.026 343 Y HN 0.287 nan 8.280 nan 0.000 0.549 344 E N -0.818 119.321 120.200 -0.102 0.000 2.562 344 E HA 0.491 4.841 4.350 0.000 0.000 0.214 344 E C 0.198 176.639 176.600 -0.266 0.000 0.979 344 E CA 0.223 56.543 56.400 -0.134 0.000 1.002 344 E CB 0.570 30.317 29.700 0.078 0.000 1.048 344 E HN 0.182 nan 8.360 nan 0.000 0.488 345 A N 0.842 123.361 122.820 -0.501 0.000 2.569 345 A HA 0.723 5.043 4.320 0.000 0.000 0.290 345 A C -1.737 175.612 177.584 -0.390 0.000 1.136 345 A CA -0.755 50.879 52.037 -0.672 0.000 0.710 345 A CB 1.711 19.660 19.000 -1.751 0.000 1.303 345 A HN 0.164 nan 8.150 nan 0.000 0.413 346 I N 0.660 121.120 120.570 -0.183 0.000 2.582 346 I HA 0.680 4.850 4.170 0.000 0.000 0.292 346 I C 0.117 176.272 176.117 0.064 0.000 1.066 346 I CA 1.300 62.600 61.300 0.000 0.000 1.053 346 I CB 1.942 39.974 38.000 0.054 0.000 1.241 346 I HN 2.103 nan 8.210 nan 0.000 0.421 347 T N 2.828 117.441 114.554 0.098 0.000 0.541 347 T HA 0.065 4.416 4.350 0.000 0.000 0.774 347 T C -1.115 173.853 174.700 0.448 0.000 0.992 347 T CA -0.123 62.070 62.100 0.156 0.000 4.077 347 T CB -1.389 67.546 68.868 0.111 0.000 2.303 347 T HN 1.931 nan 8.240 nan 0.000 0.398 348 V N 1.076 121.181 119.914 0.318 0.000 3.225 348 V HA 0.905 5.025 4.120 0.000 0.000 0.293 348 V C -0.598 175.572 176.094 0.126 0.000 1.405 348 V CA 1.024 63.470 62.300 0.244 0.000 1.038 348 V CB 2.011 33.998 31.823 0.273 0.000 1.123 348 V HN 2.706 nan 8.190 nan 0.000 0.447 349 S N 3.954 119.688 115.700 0.056 0.000 2.627 349 S HA 0.406 4.876 4.470 0.000 0.000 0.268 349 S C 0.428 175.043 174.600 0.024 0.000 1.130 349 S CA -0.195 58.037 58.200 0.053 0.000 0.819 349 S CB 1.386 64.636 63.200 0.083 0.000 1.100 349 S HN 1.310 nan 8.310 nan 0.000 0.465 350 R N 0.722 121.251 120.500 0.049 0.000 2.152 350 R HA 0.156 4.497 4.340 0.000 0.000 0.232 350 R C 1.101 177.445 176.300 0.072 0.000 1.117 350 R CA 1.026 57.164 56.100 0.063 0.000 0.981 350 R CB -1.245 29.119 30.300 0.106 0.000 0.870 350 R HN 0.715 nan 8.270 nan 0.000 0.451 354 S N 1.242 116.939 115.700 -0.006 0.000 2.558 354 S HA 0.011 4.482 4.470 0.000 0.000 0.293 354 S C 1.103 175.706 174.600 0.005 0.000 1.292 354 S CA 0.971 59.206 58.200 0.058 0.000 1.063 354 S CB 0.392 63.608 63.200 0.027 0.000 0.831 354 S HN 0.453 nan 8.310 nan 0.000 0.499 355 T N 2.278 116.769 114.554 -0.106 0.000 3.111 355 T HA 0.367 4.717 4.350 0.000 0.000 0.284 355 T C 0.022 174.436 174.700 -0.476 0.000 0.983 355 T CA -0.448 61.257 62.100 -0.659 0.000 0.900 355 T CB -0.059 68.567 68.868 -0.403 0.000 1.132 355 T HN 0.425 nan 8.240 nan 0.000 0.531 356 I N 2.764 123.413 120.570 0.133 0.000 2.339 356 I HA 0.446 4.616 4.170 0.000 0.000 0.290 356 I C -2.783 173.660 176.117 0.544 0.000 0.994 356 I CA -3.419 58.062 61.300 0.303 0.000 1.191 356 I CB 1.052 39.205 38.000 0.254 0.000 1.343 356 I HN -0.145 nan 8.210 nan 0.000 0.458 357 P HA 0.059 nan 4.420 nan 0.000 0.258 357 P C 0.915 178.353 177.300 0.231 0.000 1.172 357 P CA 0.791 64.089 63.100 0.330 0.000 0.762 357 P CB 0.390 32.222 31.700 0.220 0.000 0.764 358 G N 2.176 111.070 108.800 0.156 0.000 2.168 358 G HA2 -0.273 3.687 3.960 0.000 0.000 0.257 358 G HA3 -0.273 3.687 3.960 0.000 0.000 0.257 358 G C -0.234 174.818 174.900 0.253 0.000 0.997 358 G CA -0.194 44.999 45.100 0.155 0.000 0.708 358 G HN 0.543 nan 8.290 nan 0.000 0.520 359 F N 0.766 120.791 119.950 0.126 0.000 2.532 359 F HA 0.642 5.169 4.527 0.000 0.000 0.321 359 F C 1.006 176.885 175.800 0.132 0.000 1.089 359 F CA 0.511 58.585 58.000 0.123 0.000 0.926 359 F CB 1.448 40.516 39.000 0.112 0.000 1.168 359 F HN 1.168 nan 8.300 nan 0.000 0.459 360 G N 4.359 112.678 108.800 -0.802 0.000 2.581 360 G HA2 -0.145 3.816 3.960 0.000 0.000 0.291 360 G HA3 -0.145 3.816 3.960 0.000 0.000 0.291 360 G C -0.978 173.765 174.900 -0.262 0.000 1.277 360 G CA 0.531 45.211 45.100 -0.700 0.000 0.959 360 G HN 0.911 nan 8.290 nan 0.000 0.554 361 Q N -0.936 118.739 119.800 -0.208 0.000 2.605 361 Q HA 0.874 5.214 4.340 0.000 0.000 0.296 361 Q C -0.242 175.733 176.000 -0.043 0.000 1.056 361 Q CA -0.854 54.834 55.803 -0.191 0.000 0.778 361 Q CB 1.767 30.287 28.738 -0.363 0.000 1.497 361 Q HN 0.594 nan 8.270 nan 0.000 0.443 362 R N 0.535 121.006 120.500 -0.049 0.000 2.548 362 R HA 0.434 4.774 4.340 0.000 0.000 0.280 362 R C -1.565 174.802 176.300 0.113 0.000 1.061 362 R CA -0.470 55.689 56.100 0.098 0.000 0.915 362 R CB 1.372 31.697 30.300 0.042 0.000 1.210 362 R HN 0.719 nan 8.270 nan 0.000 0.442 363 Y N 2.909 123.158 120.300 -0.085 0.000 2.341 363 Y HA 0.539 5.089 4.550 0.000 0.000 0.337 363 Y C 0.454 176.332 175.900 -0.037 0.000 1.014 363 Y CA -0.905 57.153 58.100 -0.069 0.000 1.111 363 Y CB 1.970 40.289 38.460 -0.235 0.000 1.194 363 Y HN 0.188 nan 8.280 nan 0.000 0.462 364 L N 4.311 125.692 121.223 0.263 0.000 2.362 364 L HA 0.705 5.045 4.340 0.000 0.000 0.275 364 L C -0.926 176.289 176.870 0.575 0.000 0.998 364 L CA -1.055 53.951 54.840 0.275 0.000 0.820 364 L CB 2.080 44.219 42.059 0.133 0.000 1.270 364 L HN 0.426 nan 8.230 nan 0.000 0.415 365 V N 2.224 122.458 119.914 0.533 0.000 2.914 365 V HA 0.772 4.892 4.120 0.000 0.000 0.314 365 V C -0.761 175.379 176.094 0.078 0.000 1.084 365 V CA -0.021 62.561 62.300 0.470 0.000 0.963 365 V CB 2.471 34.538 31.823 0.407 0.000 1.025 365 V HN 0.841 nan 8.190 nan 0.000 0.432 366 T N 4.303 118.657 114.554 -0.334 0.000 2.956 366 T HA 0.581 4.931 4.350 0.000 0.000 0.312 366 T C -0.874 173.426 174.700 -0.667 0.000 1.151 366 T CA -0.121 61.586 62.100 -0.655 0.000 1.024 366 T CB 1.282 69.422 68.868 -1.214 0.000 1.140 366 T HN 0.624 nan 8.240 nan 0.000 0.473 367 Y N 1.433 121.627 120.300 -0.177 0.000 2.500 367 Y HA 0.461 5.011 4.550 0.000 0.000 0.246 367 Y C 1.082 176.873 175.900 -0.182 0.000 1.146 367 Y CA -0.633 57.379 58.100 -0.148 0.000 1.230 367 Y CB 0.804 39.225 38.460 -0.064 0.000 1.214 367 Y HN 0.416 nan 8.280 nan 0.000 0.526 368 Q N 0.503 120.195 119.800 -0.181 0.000 2.484 368 Q HA 0.309 4.649 4.340 0.000 0.000 0.285 368 Q C -1.151 174.635 176.000 -0.357 0.000 1.097 368 Q CA -1.194 54.451 55.803 -0.264 0.000 0.802 368 Q CB 1.982 30.552 28.738 -0.281 0.000 1.444 368 Q HN 0.140 nan 8.270 nan 0.000 0.429 369 D N -0.669 119.560 120.400 -0.284 0.000 2.478 369 D HA 0.042 4.682 4.640 0.000 0.000 0.269 369 D C 0.822 177.045 176.300 -0.128 0.000 1.232 369 D CA -0.270 53.617 54.000 -0.188 0.000 1.059 369 D CB 0.277 41.073 40.800 -0.007 0.000 1.104 369 D HN 0.479 nan 8.370 nan 0.000 0.566 370 S N -1.461 114.207 115.700 -0.052 0.000 2.469 370 S HA -0.163 4.308 4.470 0.000 0.000 0.238 370 S C 0.783 175.351 174.600 -0.053 0.000 0.998 370 S CA 0.775 58.952 58.200 -0.039 0.000 0.957 370 S CB -0.401 62.799 63.200 0.000 0.000 0.764 370 S HN 0.457 nan 8.310 nan 0.000 0.514 371 D N 0.964 121.327 120.400 -0.060 0.000 2.350 371 D HA 0.231 4.871 4.640 0.000 0.000 0.213 371 D C 1.513 177.742 176.300 -0.118 0.000 1.031 371 D CA 0.821 54.777 54.000 -0.073 0.000 0.861 371 D CB 0.183 40.947 40.800 -0.061 0.000 0.926 371 D HN 0.617 nan 8.370 nan 0.000 0.520 372 G N 1.319 110.026 108.800 -0.156 0.000 2.175 372 G HA2 -0.264 3.696 3.960 0.000 0.000 0.244 372 G HA3 -0.264 3.696 3.960 0.000 0.000 0.244 372 G C 0.114 174.810 174.900 -0.341 0.000 0.982 372 G CA -0.262 44.698 45.100 -0.234 0.000 0.641 372 G HN 0.345 nan 8.290 nan 0.000 0.527 373 N N -0.528 118.019 118.700 -0.254 0.000 2.513 373 N HA 0.436 5.176 4.740 0.000 0.000 0.274 373 N C 0.190 175.566 175.510 -0.224 0.000 1.189 373 N CA -0.586 52.310 53.050 -0.257 0.000 0.975 373 N CB 0.484 38.912 38.487 -0.099 0.000 1.157 373 N HN 0.361 nan 8.380 nan 0.000 0.465 374 W N 1.409 122.650 121.300 -0.098 0.000 2.193 374 W HA 0.104 4.764 4.660 0.000 0.000 0.338 374 W C 0.093 176.485 176.519 -0.213 0.000 1.310 374 W CA -0.814 56.431 57.345 -0.166 0.000 1.243 374 W CB 0.299 29.686 29.460 -0.121 0.000 1.165 374 W HN 0.169 nan 8.180 nan 0.000 0.566 375 L N 3.788 124.898 121.223 -0.188 0.000 2.361 375 L HA 0.192 4.532 4.340 0.000 0.000 0.278 375 L C 0.494 177.145 176.870 -0.365 0.000 1.113 375 L CA 0.175 54.599 54.840 -0.694 0.000 0.849 375 L CB 0.360 41.385 42.059 -1.725 0.000 1.155 375 L HN 0.332 nan 8.230 nan 0.000 0.452 376 S N 1.371 117.196 115.700 0.208 0.000 2.513 376 S HA 0.485 4.955 4.470 0.000 0.000 0.299 376 S C 1.052 176.029 174.600 0.628 0.000 1.087 376 S CA -0.275 58.144 58.200 0.365 0.000 1.012 376 S CB 1.815 65.207 63.200 0.319 0.000 1.044 376 S HN 0.776 nan 8.310 nan 0.000 0.485 377 G N 2.631 111.755 108.800 0.541 0.000 2.479 377 G HA2 -0.179 3.781 3.960 0.000 0.000 0.220 377 G HA3 -0.179 3.781 3.960 0.000 0.000 0.220 377 G C 1.224 176.260 174.900 0.227 0.000 1.115 377 G CA 1.033 46.378 45.100 0.408 0.000 0.757 377 G HN 0.849 nan 8.290 nan 0.000 0.560 378 E N 0.386 120.626 120.200 0.067 0.000 2.358 378 E HA -0.068 4.282 4.350 0.000 0.000 0.195 378 E C 0.173 176.716 176.600 -0.096 0.000 1.010 378 E CA 0.235 56.592 56.400 -0.071 0.000 0.856 378 E CB -0.362 29.215 29.700 -0.205 0.000 0.795 378 E HN 0.430 nan 8.360 nan 0.000 0.504 379 H N 0.885 120.040 119.070 0.141 0.000 2.495 379 H HA 0.377 4.933 4.556 0.000 0.000 0.350 379 H C -0.282 174.973 175.328 -0.121 0.000 1.202 379 H CA -0.169 55.840 56.048 -0.065 0.000 1.322 379 H CB 1.247 30.857 29.762 -0.254 0.000 1.544 379 H HN -0.113 nan 8.280 nan 0.000 0.565 380 T N 2.386 116.881 114.554 -0.099 0.000 2.779 380 T HA 0.424 4.774 4.350 0.000 0.000 0.280 380 T C -0.673 173.956 174.700 -0.119 0.000 0.987 380 T CA -0.487 61.630 62.100 0.027 0.000 0.966 380 T CB 0.194 69.123 68.868 0.102 0.000 0.933 380 T HN 0.288 nan 8.240 nan 0.000 0.442 381 Y N 1.150 121.734 120.300 0.473 0.000 2.562 381 Y HA 0.673 5.223 4.550 0.000 0.000 0.343 381 Y C 0.265 176.456 175.900 0.485 0.000 1.025 381 Y CA -1.218 57.153 58.100 0.452 0.000 1.082 381 Y CB 1.849 40.606 38.460 0.494 0.000 1.264 381 Y HN 0.377 nan 8.280 nan 0.000 0.478 382 K N 1.815 122.500 120.400 0.476 0.000 2.443 382 K HA 0.621 4.941 4.320 0.000 0.000 0.252 382 K C -2.266 174.456 176.600 0.204 0.000 0.933 382 K CA -0.864 55.498 56.287 0.125 0.000 0.792 382 K CB 1.708 34.159 32.500 -0.082 0.000 1.185 382 K HN 0.606 nan 8.250 nan 0.000 0.425 383 L N 4.419 125.748 121.223 0.176 0.000 2.316 383 L HA 0.348 4.688 4.340 0.000 0.000 0.280 383 L C -1.297 175.642 176.870 0.115 0.000 1.006 383 L CA -0.352 54.648 54.840 0.267 0.000 0.836 383 L CB 0.869 43.233 42.059 0.509 0.000 1.221 383 L HN 0.714 nan 8.230 nan 0.000 0.418 384 H N 3.991 123.059 119.070 -0.003 0.000 2.846 384 H HA 0.456 5.012 4.556 0.000 0.000 0.278 384 H C -0.992 174.285 175.328 -0.085 0.000 1.117 384 H CA -0.174 55.838 56.048 -0.059 0.000 1.406 384 H CB 0.588 30.307 29.762 -0.072 0.000 1.445 384 H HN 0.427 nan 8.280 nan 0.000 0.469 385 V N 9.058 128.764 119.914 -0.346 0.000 2.368 385 V HA 0.210 4.331 4.120 0.000 0.000 0.266 385 V C -1.928 173.960 176.094 -0.343 0.000 1.045 385 V CA -1.768 60.337 62.300 -0.323 0.000 0.899 385 V CB 0.695 32.290 31.823 -0.379 0.000 1.006 385 V HN 0.803 nan 8.190 nan 0.000 0.470 386 P HA 0.135 nan 4.420 nan 0.000 0.269 386 P C 0.006 177.388 177.300 0.136 0.000 1.217 386 P CA 0.150 63.170 63.100 -0.133 0.000 0.783 386 P CB 0.533 32.010 31.700 -0.372 0.000 0.898 387 A N 2.290 125.186 122.820 0.127 0.000 2.386 387 A HA 0.179 4.499 4.320 0.000 0.000 0.246 387 A C 0.506 178.253 177.584 0.272 0.000 1.089 387 A CA -0.137 52.000 52.037 0.167 0.000 0.790 387 A CB -0.658 18.413 19.000 0.118 0.000 1.042 387 A HN 0.750 nan 8.150 nan 0.000 0.497 388 N N -1.300 117.498 118.700 0.163 0.000 2.738 388 N HA -0.133 4.607 4.740 0.000 0.000 0.249 388 N C -0.287 175.150 175.510 -0.121 0.000 1.047 388 N CA 0.889 53.990 53.050 0.086 0.000 0.707 388 N CB -1.839 36.721 38.487 0.122 0.000 0.937 388 N HN 0.500 nan 8.380 nan 0.000 0.545 389 V N 1.783 121.593 119.914 -0.173 0.000 2.584 389 V HA -0.012 4.109 4.120 0.000 0.000 0.303 389 V C -0.936 174.847 176.094 -0.519 0.000 1.035 389 V CA -0.300 61.634 62.300 -0.610 0.000 1.172 389 V CB 0.434 32.038 31.823 -0.365 0.000 0.896 389 V HN 0.207 nan 8.190 nan 0.000 0.486 390 P HA 0.226 nan 4.420 nan 0.000 0.232 390 P C -0.424 176.758 177.300 -0.197 0.000 1.738 390 P CA 0.253 63.082 63.100 -0.452 0.000 0.948 390 P CB 0.136 31.501 31.700 -0.558 0.000 1.943 391 A N 0.817 123.617 122.820 -0.034 0.000 2.353 391 A HA 0.444 4.764 4.320 0.000 0.000 0.299 391 A C 1.274 178.905 177.584 0.077 0.000 1.089 391 A CA -0.340 51.746 52.037 0.082 0.000 0.736 391 A CB 1.111 20.237 19.000 0.210 0.000 1.195 391 A HN 0.185 nan 8.150 nan 0.000 0.447 392 S N 2.379 118.116 115.700 0.062 0.000 2.402 392 S HA -0.151 4.319 4.470 0.000 0.000 0.229 392 S C 1.461 176.134 174.600 0.121 0.000 1.021 392 S CA 1.606 59.853 58.200 0.078 0.000 0.974 392 S CB -0.193 63.051 63.200 0.073 0.000 0.800 392 S HN 0.715 nan 8.310 nan 0.000 0.484 393 N N 1.202 120.000 118.700 0.163 0.000 2.324 393 N HA 0.241 4.981 4.740 0.000 0.000 0.192 393 N C 0.252 175.976 175.510 0.356 0.000 1.046 393 N CA 1.259 54.455 53.050 0.244 0.000 0.898 393 N CB 0.284 38.950 38.487 0.299 0.000 1.079 393 N HN 0.632 nan 8.380 nan 0.000 0.456 394 F N -1.895 118.106 119.950 0.084 0.000 2.900 394 F HA 0.479 5.006 4.527 0.000 0.000 0.321 394 F C -1.786 174.108 175.800 0.156 0.000 1.160 394 F CA -1.543 56.469 58.000 0.021 0.000 0.890 394 F CB 0.511 39.409 39.000 -0.171 0.000 1.334 394 F HN -0.003 nan 8.300 nan 0.000 0.459 395 W N 1.418 122.671 121.300 -0.078 0.000 2.882 395 W HA 0.839 5.499 4.660 0.000 0.000 0.345 395 W C -1.668 174.673 176.519 -0.296 0.000 1.125 395 W CA -0.942 56.170 57.345 -0.389 0.000 1.167 395 W CB 1.095 30.277 29.460 -0.464 0.000 1.431 395 W HN 1.202 nan 8.180 nan 0.000 0.543 396 S N 0.295 115.834 115.700 -0.269 0.000 2.570 396 S HA 0.564 5.034 4.470 0.000 0.000 0.270 396 S C -1.450 173.017 174.600 -0.221 0.000 1.149 396 S CA -0.625 57.473 58.200 -0.169 0.000 0.837 396 S CB 2.123 65.345 63.200 0.035 0.000 1.124 396 S HN 0.674 nan 8.310 nan 0.000 0.465 397 T N 1.611 116.176 114.554 0.018 0.000 2.864 397 T HA 0.637 4.987 4.350 0.000 0.000 0.299 397 T C -1.058 173.702 174.700 0.099 0.000 1.011 397 T CA -0.177 62.028 62.100 0.174 0.000 0.975 397 T CB 0.762 69.903 68.868 0.456 0.000 0.962 397 T HN 0.745 nan 8.240 nan 0.000 0.448 398 T N 4.411 118.992 114.554 0.045 0.000 2.797 398 T HA 0.553 4.903 4.350 0.000 0.000 0.279 398 T C -0.165 174.225 174.700 -0.515 0.000 0.991 398 T CA -0.561 61.386 62.100 -0.255 0.000 0.979 398 T CB 1.440 70.149 68.868 -0.265 0.000 0.943 398 T HN 0.504 nan 8.240 nan 0.000 0.444 399 V N 4.105 123.657 119.914 -0.604 0.000 2.439 399 V HA 0.463 4.583 4.120 0.000 0.000 0.282 399 V C -1.036 174.552 176.094 -0.844 0.000 1.039 399 V CA -0.617 61.342 62.300 -0.569 0.000 0.913 399 V CB 0.384 31.911 31.823 -0.493 0.000 0.983 399 V HN 0.769 nan 8.190 nan 0.000 0.460 400 Y N 2.299 122.319 120.300 -0.467 0.000 2.499 400 Y HA 0.437 4.987 4.550 0.000 0.000 0.347 400 Y C 0.232 175.885 175.900 -0.411 0.000 0.987 400 Y CA -1.687 56.067 58.100 -0.575 0.000 1.044 400 Y CB 1.260 39.103 38.460 -1.028 0.000 1.245 400 Y HN 0.739 nan 8.280 nan 0.000 0.461 401 D N 1.720 122.097 120.400 -0.037 0.000 2.304 401 D HA -0.004 4.636 4.640 0.000 0.000 0.250 401 D C 0.733 177.147 176.300 0.190 0.000 1.107 401 D CA -0.148 53.893 54.000 0.069 0.000 0.885 401 D CB 1.861 42.680 40.800 0.032 0.000 1.192 401 D HN 0.680 nan 8.370 nan 0.000 0.436 402 E N 2.904 123.257 120.200 0.254 0.000 2.085 402 E HA -0.275 4.075 4.350 0.000 0.000 0.194 402 E C 1.282 178.004 176.600 0.203 0.000 0.994 402 E CA 1.192 57.766 56.400 0.290 0.000 0.801 402 E CB -0.190 29.545 29.700 0.059 0.000 0.743 402 E HN 0.643 nan 8.360 nan 0.000 0.453 403 N N 0.597 119.361 118.700 0.106 0.000 2.025 403 N HA -0.138 4.602 4.740 0.000 0.000 0.194 403 N C 1.324 176.848 175.510 0.023 0.000 1.044 403 N CA 2.321 55.409 53.050 0.063 0.000 0.851 403 N CB -0.241 38.262 38.487 0.027 0.000 1.036 403 N HN 0.210 nan 8.380 nan 0.000 0.422 404 N N -0.959 117.735 118.700 -0.011 0.000 2.325 404 N HA 0.154 4.894 4.740 0.000 0.000 0.182 404 N C -0.510 174.931 175.510 -0.116 0.000 1.088 404 N CA -0.123 52.870 53.050 -0.095 0.000 0.879 404 N CB 0.444 38.860 38.487 -0.119 0.000 0.983 404 N HN 0.051 nan 8.380 nan 0.000 0.471 405 R N 0.322 120.829 120.500 0.011 0.000 3.525 405 R HA -0.130 4.210 4.340 0.000 0.000 0.276 405 R C -1.019 175.213 176.300 -0.114 0.000 1.116 405 R CA 0.533 56.667 56.100 0.057 0.000 0.745 405 R CB -2.341 27.965 30.300 0.010 0.000 1.185 405 R HN 0.275 nan 8.270 nan 0.000 0.454 409 I N 6.760 127.249 120.570 -0.135 0.000 2.307 409 I HA 0.358 4.528 4.170 0.000 0.000 0.289 409 I C -0.722 175.320 176.117 -0.126 0.000 1.021 409 I CA -0.344 60.887 61.300 -0.116 0.000 1.224 409 I CB 0.964 38.917 38.000 -0.078 0.000 1.376 409 I HN 0.534 nan 8.210 nan 0.000 0.470 410 N N 3.540 122.149 118.700 -0.152 0.000 2.509 410 N HA 0.324 5.064 4.740 0.000 0.000 0.280 410 N C -0.013 175.428 175.510 -0.116 0.000 1.306 410 N CA -0.877 52.081 53.050 -0.154 0.000 0.782 410 N CB 0.749 39.086 38.487 -0.250 0.000 1.493 410 N HN 0.212 nan 8.380 nan 0.000 0.498 411 D N -0.107 120.243 120.400 -0.084 0.000 2.144 411 D HA -0.109 4.531 4.640 0.000 0.000 0.199 411 D C 1.617 177.888 176.300 -0.047 0.000 0.984 411 D CA 1.652 55.629 54.000 -0.039 0.000 0.834 411 D CB -0.407 40.396 40.800 0.005 0.000 0.955 411 D HN 0.690 nan 8.370 nan 0.000 0.465 412 A N 0.329 123.090 122.820 -0.099 0.000 1.933 412 A HA 0.111 4.431 4.320 0.000 0.000 0.218 412 A C 2.010 179.531 177.584 -0.105 0.000 1.175 412 A CA 2.193 54.169 52.037 -0.103 0.000 0.628 412 A CB -0.549 18.293 19.000 -0.263 0.000 0.814 412 A HN 0.349 nan 8.150 nan 0.000 0.444 413 G N -2.019 106.697 108.800 -0.140 0.000 2.141 413 G HA2 -0.122 3.839 3.960 0.000 0.000 0.242 413 G HA3 -0.122 3.839 3.960 0.000 0.000 0.242 413 G C 0.240 175.047 174.900 -0.154 0.000 0.982 413 G CA 0.683 45.721 45.100 -0.103 0.000 0.662 413 G HN 1.472 nan 8.290 nan 0.000 0.527 414 S N 0.470 115.996 115.700 -0.290 0.000 2.647 414 S HA 0.743 5.213 4.470 0.000 0.000 0.300 414 S C -1.690 172.562 174.600 -0.580 0.000 1.129 414 S CA -0.657 57.260 58.200 -0.472 0.000 1.029 414 S CB 2.320 65.296 63.200 -0.373 0.000 1.007 414 S HN 0.063 nan 8.310 nan 0.000 0.484 415 P HA 0.250 nan 4.420 nan 0.000 0.267 415 P C -0.557 176.397 177.300 -0.576 0.000 1.289 415 P CA 0.218 62.954 63.100 -0.607 0.000 0.866 415 P CB 0.016 31.391 31.700 -0.542 0.000 1.309 416 D N -0.476 119.561 120.400 -0.604 0.000 2.610 416 D HA 0.274 4.915 4.640 0.000 0.000 0.271 416 D C -1.138 175.014 176.300 -0.248 0.000 1.174 416 D CA -0.858 52.925 54.000 -0.360 0.000 0.949 416 D CB 0.905 41.552 40.800 -0.254 0.000 1.430 416 D HN -0.287 nan 8.370 nan 0.000 0.467 417 I N 0.970 121.461 120.570 -0.131 0.000 2.468 417 I HA 0.311 4.482 4.170 0.000 0.000 0.285 417 I C -0.445 175.580 176.117 -0.154 0.000 1.039 417 I CA -0.483 60.753 61.300 -0.106 0.000 1.074 417 I CB 1.044 39.016 38.000 -0.046 0.000 1.228 417 I HN 0.509 nan 8.210 nan 0.000 0.436 418 S N 3.324 118.902 115.700 -0.203 0.000 2.537 418 S HA 0.358 4.828 4.470 0.000 0.000 0.301 418 S C 1.156 175.433 174.600 -0.538 0.000 1.092 418 S CA -0.158 57.863 58.200 -0.300 0.000 1.048 418 S CB 1.451 64.583 63.200 -0.114 0.000 1.053 418 S HN 0.672 nan 8.310 nan 0.000 0.501 419 S N 3.726 118.913 115.700 -0.855 0.000 2.515 419 S HA 0.024 4.494 4.470 0.000 0.000 0.231 419 S C 1.436 175.810 174.600 -0.377 0.000 0.987 419 S CA 0.268 57.960 58.200 -0.846 0.000 0.936 419 S CB -0.313 62.165 63.200 -1.203 0.000 0.766 419 S HN 0.774 nan 8.310 nan 0.000 0.528 420 R N 1.015 121.307 120.500 -0.347 0.000 2.276 420 R HA 0.202 4.542 4.340 0.000 0.000 0.203 420 R C 0.995 177.161 176.300 -0.222 0.000 1.017 420 R CA 0.401 56.308 56.100 -0.322 0.000 1.010 420 R CB -0.006 29.987 30.300 -0.512 0.000 0.900 420 R HN 0.473 nan 8.270 nan 0.000 0.469 421 K N 1.209 121.491 120.400 -0.198 0.000 2.126 421 K HA 0.012 4.332 4.320 0.000 0.000 0.257 421 K C -0.260 176.288 176.600 -0.086 0.000 1.007 421 K CA -0.390 55.824 56.287 -0.122 0.000 0.928 421 K CB 0.719 33.160 32.500 -0.098 0.000 1.013 421 K HN -0.231 nan 8.250 nan 0.000 0.473 422 N N 3.622 122.294 118.700 -0.048 0.000 2.739 422 N HA 0.113 4.853 4.740 0.000 0.000 0.266 422 N C -0.906 174.609 175.510 0.007 0.000 1.168 422 N CA -0.107 52.931 53.050 -0.020 0.000 1.055 422 N CB -0.270 38.209 38.487 -0.015 0.000 1.393 422 N HN 0.412 nan 8.380 nan 0.000 0.514 423 L N 0.996 122.231 121.223 0.020 0.000 2.439 423 L HA 0.277 4.617 4.340 0.000 0.000 0.261 423 L C 0.978 177.906 176.870 0.097 0.000 1.153 423 L CA -0.743 54.139 54.840 0.071 0.000 0.808 423 L CB 0.599 42.715 42.059 0.094 0.000 1.126 423 L HN 0.335 nan 8.230 nan 0.000 0.460 424 K N 1.316 121.797 120.400 0.135 0.000 2.349 424 K HA 0.325 4.645 4.320 0.000 0.000 0.289 424 K C -1.152 175.560 176.600 0.187 0.000 1.064 424 K CA -0.367 55.997 56.287 0.128 0.000 0.947 424 K CB 0.695 33.256 32.500 0.101 0.000 1.007 424 K HN 0.316 nan 8.250 nan 0.000 0.478 425 V N 5.040 125.041 119.914 0.146 0.000 2.427 425 V HA 0.164 4.284 4.120 0.000 0.000 0.286 425 V C 0.118 176.302 176.094 0.149 0.000 1.034 425 V CA -1.154 61.240 62.300 0.157 0.000 0.893 425 V CB 1.397 33.298 31.823 0.130 0.000 0.982 425 V HN 0.835 nan 8.190 nan 0.000 0.452 426 N N 2.254 121.053 118.700 0.165 0.000 2.371 426 N HA 0.029 4.769 4.740 0.000 0.000 0.243 426 N C 1.566 177.146 175.510 0.118 0.000 1.287 426 N CA 0.498 53.643 53.050 0.159 0.000 0.911 426 N CB 0.814 39.408 38.487 0.179 0.000 1.142 426 N HN 0.820 nan 8.380 nan 0.000 0.451 427 S N -0.288 115.475 115.700 0.105 0.000 2.419 427 S HA -0.204 4.266 4.470 0.000 0.000 0.235 427 S C 0.848 175.495 174.600 0.078 0.000 1.019 427 S CA 1.405 59.654 58.200 0.081 0.000 0.982 427 S CB -0.314 62.928 63.200 0.070 0.000 0.789 427 S HN 0.715 nan 8.310 nan 0.000 0.490 428 D N 0.147 120.600 120.400 0.089 0.000 2.328 428 D HA 0.318 4.959 4.640 0.000 0.000 0.226 428 D C 1.404 177.754 176.300 0.083 0.000 1.066 428 D CA 0.536 54.585 54.000 0.081 0.000 0.861 428 D CB -0.556 40.296 40.800 0.087 0.000 0.912 428 D HN 0.570 nan 8.370 nan 0.000 0.521 429 G N 0.004 108.858 108.800 0.089 0.000 2.225 429 G HA2 -0.305 3.655 3.960 0.000 0.000 0.254 429 G HA3 -0.305 3.655 3.960 0.000 0.000 0.254 429 G C 0.524 175.480 174.900 0.093 0.000 0.988 429 G CA 0.406 45.563 45.100 0.095 0.000 0.625 429 G HN 0.846 nan 8.290 nan 0.000 0.527 430 S N -0.153 115.583 115.700 0.061 0.000 2.614 430 S HA 0.742 5.212 4.470 0.000 0.000 0.265 430 S C 0.098 174.702 174.600 0.007 0.000 1.303 430 S CA -0.229 57.947 58.200 -0.040 0.000 1.000 430 S CB 1.701 64.778 63.200 -0.205 0.000 0.935 430 S HN 0.738 nan 8.310 nan 0.000 0.551 431 I N 0.956 121.495 120.570 -0.050 0.000 2.499 431 I HA 0.332 4.502 4.170 0.000 0.000 0.288 431 I C -1.130 174.994 176.117 0.011 0.000 1.048 431 I CA -0.687 60.670 61.300 0.095 0.000 1.062 431 I CB 2.098 40.281 38.000 0.304 0.000 1.238 431 I HN 0.598 nan 8.210 nan 0.000 0.426 432 D N 6.142 126.573 120.400 0.052 0.000 2.280 432 D HA 0.354 4.994 4.640 0.000 0.000 0.236 432 D C -0.547 175.683 176.300 -0.117 0.000 1.082 432 D CA -0.152 53.786 54.000 -0.104 0.000 0.834 432 D CB 2.737 43.391 40.800 -0.244 0.000 1.100 432 D HN 0.034 nan 8.370 nan 0.000 0.486 433 V N 3.466 123.287 119.914 -0.155 0.000 2.435 433 V HA 0.275 4.396 4.120 0.000 0.000 0.290 433 V C -0.637 175.225 176.094 -0.386 0.000 1.030 433 V CA -0.664 61.556 62.300 -0.133 0.000 0.881 433 V CB 0.743 32.565 31.823 -0.001 0.000 0.983 433 V HN 0.376 nan 8.190 nan 0.000 0.445 434 Y N 3.642 123.864 120.300 -0.129 0.000 2.409 434 Y HA 0.671 5.221 4.550 0.000 0.000 0.339 434 Y C -0.525 175.280 175.900 -0.158 0.000 1.033 434 Y CA -0.677 57.404 58.100 -0.031 0.000 1.094 434 Y CB 1.801 40.315 38.460 0.089 0.000 1.210 434 Y HN 0.539 nan 8.280 nan 0.000 0.456 435 Y N 0.672 121.238 120.300 0.444 0.000 2.391 435 Y HA 0.772 5.322 4.550 0.000 0.000 0.341 435 Y C 0.392 176.520 175.900 0.380 0.000 0.965 435 Y CA -1.088 57.186 58.100 0.290 0.000 1.067 435 Y CB 2.314 40.925 38.460 0.250 0.000 1.199 435 Y HN 0.724 nan 8.280 nan 0.000 0.450 436 G N 2.194 111.249 108.800 0.425 0.000 2.355 436 G HA2 0.232 4.192 3.960 0.000 0.000 0.296 436 G HA3 0.232 4.192 3.960 0.000 0.000 0.296 436 G C -2.858 172.251 174.900 0.348 0.000 1.507 436 G CA -1.121 44.204 45.100 0.375 0.000 0.823 436 G HN 0.233 nan 8.290 nan 0.000 0.569 437 P HA 0.035 nan 4.420 nan 0.000 0.226 437 P C 0.220 177.712 177.300 0.320 0.000 1.153 437 P CA 1.007 64.237 63.100 0.217 0.000 0.777 437 P CB 0.367 32.142 31.700 0.126 0.000 0.794 438 K N 0.096 120.673 120.400 0.294 0.000 2.477 438 K HA 0.425 4.745 4.320 0.000 0.000 0.255 438 K C -2.754 173.662 176.600 -0.306 0.000 0.952 438 K CA -2.555 53.772 56.287 0.067 0.000 0.826 438 K CB 2.241 34.728 32.500 -0.022 0.000 1.331 438 K HN -0.148 nan 8.250 nan 0.000 0.437 439 P HA 0.029 nan 4.420 nan 0.000 0.271 439 P C -0.430 176.518 177.300 -0.587 0.000 1.218 439 P CA -0.322 61.947 63.100 -1.386 0.000 0.780 439 P CB 0.686 31.443 31.700 -1.571 0.000 0.901 440 V N 4.243 123.885 119.914 -0.453 0.000 2.385 440 V HA 0.098 4.218 4.120 0.000 0.000 0.269 440 V C 1.198 177.138 176.094 -0.257 0.000 1.043 440 V CA -0.581 61.502 62.300 -0.362 0.000 0.906 440 V CB 0.243 31.665 31.823 -0.669 0.000 0.995 440 V HN 0.590 nan 8.190 nan 0.000 0.467 441 K N 4.130 124.410 120.400 -0.199 0.000 2.438 441 K HA 0.019 4.339 4.320 0.000 0.000 0.270 441 K C 1.240 177.777 176.600 -0.104 0.000 1.095 441 K CA 1.272 57.472 56.287 -0.144 0.000 1.174 441 K CB -0.392 32.044 32.500 -0.106 0.000 0.830 441 K HN 1.148 nan 8.250 nan 0.000 0.487 442 G N 3.870 112.566 108.800 -0.173 0.000 2.195 442 G HA2 -0.279 3.681 3.960 0.000 0.000 0.246 442 G HA3 -0.279 3.681 3.960 0.000 0.000 0.246 442 G C -0.062 174.497 174.900 -0.569 0.000 0.984 442 G CA 0.322 45.228 45.100 -0.323 0.000 0.633 442 G HN 0.685 nan 8.290 nan 0.000 0.525 443 Y N 0.440 120.679 120.300 -0.101 0.000 2.666 443 Y HA 0.448 4.998 4.550 0.000 0.000 0.264 443 Y C 1.467 177.342 175.900 -0.043 0.000 1.054 443 Y CA -0.071 58.027 58.100 -0.003 0.000 1.121 443 Y CB 0.596 39.114 38.460 0.097 0.000 1.190 443 Y HN 0.196 nan 8.280 nan 0.000 0.587 444 E N 0.140 120.300 120.200 -0.067 0.000 2.209 444 E HA -0.171 4.179 4.350 0.000 0.000 0.196 444 E C 0.841 177.518 176.600 0.128 0.000 0.993 444 E CA 1.344 57.641 56.400 -0.173 0.000 0.819 444 E CB -0.142 29.456 29.700 -0.170 0.000 0.745 444 E HN 0.459 nan 8.360 nan 0.000 0.477 445 N N -0.314 118.482 118.700 0.160 0.000 2.270 445 N HA 0.078 4.818 4.740 0.000 0.000 0.198 445 N C -0.137 175.511 175.510 0.230 0.000 1.117 445 N CA 0.021 53.191 53.050 0.200 0.000 0.845 445 N CB 0.509 39.058 38.487 0.103 0.000 0.980 445 N HN -0.003 nan 8.380 nan 0.000 0.486 446 N N -0.010 118.882 118.700 0.319 0.000 2.282 446 N HA 0.091 4.831 4.740 0.000 0.000 0.240 446 N C -1.170 174.538 175.510 0.331 0.000 1.182 446 N CA -0.408 52.827 53.050 0.308 0.000 0.874 446 N CB 0.443 39.181 38.487 0.418 0.000 1.126 446 N HN 0.315 nan 8.380 nan 0.000 0.516 447 W N -0.849 120.467 121.300 0.027 0.000 2.850 447 W HA 0.642 5.302 4.660 0.000 0.000 0.349 447 W C -0.213 176.233 176.519 -0.121 0.000 1.133 447 W CA -1.096 56.222 57.345 -0.045 0.000 1.117 447 W CB 0.292 29.766 29.460 0.022 0.000 1.442 447 W HN -0.263 nan 8.180 nan 0.000 0.575 448 V N 1.190 120.825 119.914 -0.466 0.000 3.604 448 V HA 0.151 4.271 4.120 0.000 0.000 0.277 448 V C 0.244 175.800 176.094 -0.897 0.000 1.399 448 V CA 0.980 62.876 62.300 -0.674 0.000 1.034 448 V CB -0.688 30.882 31.823 -0.421 0.000 0.824 448 V HN 0.812 nan 8.190 nan 0.000 0.439 449 Q N 1.562 120.783 119.800 -0.965 0.000 3.050 449 Q HA -0.149 4.191 4.340 0.000 0.000 0.074 449 Q C -0.294 175.462 176.000 -0.407 0.000 1.613 449 Q CA 0.910 56.248 55.803 -0.776 0.000 0.348 449 Q CB -0.716 27.333 28.738 -1.149 0.000 0.599 449 Q HN 0.826 nan 8.270 nan 0.000 0.321 450 T N 1.884 116.324 114.554 -0.191 0.000 2.927 450 T HA 0.713 5.063 4.350 0.000 0.000 0.286 450 T C -0.272 174.396 174.700 -0.052 0.000 1.040 450 T CA -0.539 61.443 62.100 -0.196 0.000 1.010 450 T CB 1.302 70.047 68.868 -0.205 0.000 1.177 450 T HN 0.630 nan 8.240 nan 0.000 0.546 451 N N 1.344 120.033 118.700 -0.017 0.000 2.400 451 N HA 0.447 5.187 4.740 0.000 0.000 0.288 451 N C -2.962 172.586 175.510 0.063 0.000 1.024 451 N CA -1.849 51.213 53.050 0.019 0.000 0.894 451 N CB 1.472 39.960 38.487 0.001 0.000 1.173 451 N HN 0.389 nan 8.380 nan 0.000 0.487 452 P HA 0.018 nan 4.420 nan 0.000 0.264 452 P C 0.888 178.207 177.300 0.033 0.000 1.193 452 P CA 0.889 64.008 63.100 0.033 0.000 0.763 452 P CB 0.542 32.252 31.700 0.016 0.000 0.810 453 G N 2.127 110.944 108.800 0.028 0.000 2.212 453 G HA2 -0.269 3.691 3.960 0.000 0.000 0.266 453 G HA3 -0.269 3.691 3.960 0.000 0.000 0.266 453 G C -0.061 174.876 174.900 0.061 0.000 0.978 453 G CA -0.139 44.983 45.100 0.036 0.000 0.632 453 G HN 0.575 nan 8.290 nan 0.000 0.537 454 E N 0.720 120.974 120.200 0.091 0.000 2.133 454 E HA 0.512 4.862 4.350 0.000 0.000 0.274 454 E C 0.816 177.522 176.600 0.178 0.000 0.930 454 E CA -0.226 56.236 56.400 0.103 0.000 0.770 454 E CB 1.293 31.042 29.700 0.082 0.000 1.104 454 E HN 0.366 nan 8.360 nan 0.000 0.403 455 G N 3.629 112.497 108.800 0.113 0.000 2.544 455 G HA2 0.223 4.183 3.960 0.000 0.000 0.242 455 G HA3 0.223 4.183 3.960 0.000 0.000 0.242 455 G C -0.576 174.447 174.900 0.206 0.000 1.247 455 G CA -0.384 44.770 45.100 0.090 0.000 0.840 455 G HN 0.572 nan 8.290 nan 0.000 0.578 456 W N 1.088 122.405 121.300 0.028 0.000 3.038 456 W HA 0.749 5.409 4.660 0.000 0.000 0.347 456 W C -1.760 174.822 176.519 0.106 0.000 1.219 456 W CA -1.945 55.409 57.345 0.015 0.000 1.142 456 W CB 0.891 30.304 29.460 -0.079 0.000 1.484 456 W HN 0.611 nan 8.180 nan 0.000 0.586 457 F N -0.598 119.500 119.950 0.248 0.000 2.711 457 F HA 0.796 5.324 4.527 0.000 0.000 0.313 457 F C -1.264 174.688 175.800 0.254 0.000 1.141 457 F CA -1.059 56.954 58.000 0.022 0.000 0.941 457 F CB 1.721 40.728 39.000 0.012 0.000 1.349 457 F HN 0.448 nan 8.300 nan 0.000 0.464 458 T N 0.249 114.992 114.554 0.315 0.000 2.916 458 T HA 0.552 4.902 4.350 0.000 0.000 0.305 458 T C -2.327 172.753 174.700 0.634 0.000 1.119 458 T CA -0.381 61.925 62.100 0.344 0.000 1.008 458 T CB 1.018 70.134 68.868 0.414 0.000 1.129 458 T HN 0.549 nan 8.240 nan 0.000 0.480 459 Y N 2.872 123.497 120.300 0.542 0.000 2.331 459 Y HA 0.519 5.069 4.550 0.000 0.000 0.338 459 Y C -0.391 175.767 175.900 0.430 0.000 0.976 459 Y CA -2.066 56.375 58.100 0.569 0.000 1.137 459 Y CB 0.956 39.802 38.460 0.644 0.000 1.172 459 Y HN 0.608 nan 8.280 nan 0.000 0.478 460 F N 5.207 125.412 119.950 0.426 0.000 2.371 460 F HA 0.490 5.018 4.527 0.000 0.000 0.363 460 F C 0.094 175.798 175.800 -0.159 0.000 1.122 460 F CA -0.577 57.477 58.000 0.090 0.000 1.129 460 F CB 0.326 39.230 39.000 -0.159 0.000 1.173 460 F HN 0.356 nan 8.300 nan 0.000 0.489 461 R N 5.963 126.184 120.500 -0.466 0.000 2.312 461 R HA 0.339 4.679 4.340 0.000 0.000 0.311 461 R C -1.517 174.332 176.300 -0.751 0.000 1.004 461 R CA -0.621 55.099 56.100 -0.632 0.000 0.902 461 R CB 1.117 30.963 30.300 -0.758 0.000 1.073 461 R HN 0.516 nan 8.270 nan 0.000 0.457 462 F N 3.035 122.715 119.950 -0.450 0.000 2.361 462 F HA 0.263 4.790 4.527 0.000 0.000 0.364 462 F C -0.275 175.245 175.800 -0.468 0.000 1.120 462 F CA -0.621 57.196 58.000 -0.305 0.000 1.102 462 F CB 0.755 39.652 39.000 -0.172 0.000 1.183 462 F HN 0.389 nan 8.300 nan 0.000 0.476 463 Y N 1.641 121.788 120.300 -0.254 0.000 2.477 463 Y HA 0.455 5.005 4.550 0.000 0.000 0.349 463 Y C 0.848 176.691 175.900 -0.095 0.000 0.977 463 Y CA -0.730 57.205 58.100 -0.275 0.000 1.214 463 Y CB 1.152 39.246 38.460 -0.611 0.000 1.124 463 Y HN 0.831 nan 8.280 nan 0.000 0.521 464 G N 4.219 113.054 108.800 0.057 0.000 2.414 464 G HA2 -0.181 3.779 3.960 0.000 0.000 0.256 464 G HA3 -0.181 3.779 3.960 0.000 0.000 0.256 464 G C -2.714 172.194 174.900 0.014 0.000 1.128 464 G CA -1.104 44.040 45.100 0.074 0.000 0.944 464 G HN 0.420 nan 8.290 nan 0.000 0.500 465 P HA 0.202 nan 4.420 nan 0.000 0.264 465 P C 0.887 177.909 177.300 -0.463 0.000 1.183 465 P CA 1.108 64.038 63.100 -0.283 0.000 0.763 465 P CB 0.689 32.201 31.700 -0.314 0.000 0.807 466 T N -1.136 113.090 114.554 -0.546 0.000 2.923 466 T HA 0.200 4.550 4.350 0.000 0.000 0.281 466 T C 1.231 175.512 174.700 -0.698 0.000 0.995 466 T CA -0.430 61.405 62.100 -0.442 0.000 0.985 466 T CB 0.965 69.698 68.868 -0.225 0.000 1.114 466 T HN 0.253 nan 8.240 nan 0.000 0.548 467 E N 0.479 120.515 120.200 -0.272 0.000 2.209 467 E HA -0.076 4.274 4.350 0.000 0.000 0.196 467 E C 0.890 177.439 176.600 -0.084 0.000 0.993 467 E CA 1.290 57.658 56.400 -0.054 0.000 0.819 467 E CB -0.268 29.481 29.700 0.082 0.000 0.745 467 E HN 0.642 nan 8.360 nan 0.000 0.477 471 D N 1.409 121.954 120.400 0.241 0.000 2.363 471 D HA 0.013 4.653 4.640 0.000 0.000 0.226 471 D C 0.621 176.994 176.300 0.121 0.000 1.020 471 D CA 0.950 55.038 54.000 0.145 0.000 0.892 471 D CB -0.310 40.561 40.800 0.118 0.000 0.900 471 D HN 0.460 nan 8.370 nan 0.000 0.531 472 K N -1.064 119.446 120.400 0.184 0.000 3.341 472 K HA -0.228 4.092 4.320 0.000 0.000 0.305 472 K C 1.225 177.961 176.600 0.227 0.000 1.270 472 K CA 0.826 57.274 56.287 0.268 0.000 0.897 472 K CB -2.155 30.413 32.500 0.114 0.000 1.264 472 K HN 0.401 nan 8.250 nan 0.000 0.468 473 S N -0.501 115.305 115.700 0.177 0.000 2.402 473 S HA -0.142 4.328 4.470 0.000 0.000 0.229 473 S C 0.625 175.301 174.600 0.127 0.000 1.021 473 S CA 0.559 58.831 58.200 0.120 0.000 0.974 473 S CB -0.211 63.051 63.200 0.104 0.000 0.800 473 S HN 0.442 nan 8.310 nan 0.000 0.484 474 W N 3.510 124.811 121.300 0.001 0.000 2.351 474 W HA 0.531 5.191 4.660 0.000 0.000 0.311 474 W C 0.076 176.503 176.519 -0.153 0.000 1.168 474 W CA 0.014 57.318 57.345 -0.067 0.000 1.200 474 W CB 1.102 30.536 29.460 -0.043 0.000 1.221 474 W HN 0.269 nan 8.180 nan 0.000 0.519 478 D N -0.433 120.120 120.400 0.255 0.000 2.377 478 D HA 0.328 4.968 4.640 0.000 0.000 0.245 478 D C 0.562 176.969 176.300 0.178 0.000 1.196 478 D CA 0.171 54.291 54.000 0.199 0.000 0.962 478 D CB 1.306 42.116 40.800 0.016 0.000 1.127 478 D HN 0.248 nan 8.370 nan 0.000 0.471 479 I N 1.176 121.782 120.570 0.061 0.000 2.496 479 I HA 0.012 4.182 4.170 0.000 0.000 0.285 479 I C 0.798 176.982 176.117 0.113 0.000 1.080 479 I CA 0.225 61.594 61.300 0.115 0.000 1.404 479 I CB 0.458 38.422 38.000 -0.061 0.000 1.403 479 I HN 0.046 nan 8.210 nan 0.000 0.539 480 E N 5.404 125.728 120.200 0.207 0.000 2.191 480 E HA 0.348 4.698 4.350 0.000 0.000 0.274 480 E C -0.911 175.879 176.600 0.317 0.000 0.948 480 E CA -1.069 55.449 56.400 0.198 0.000 0.802 480 E CB 2.446 32.222 29.700 0.127 0.000 1.137 480 E HN 0.306 nan 8.360 nan 0.000 0.397 481 L N 3.400 124.769 121.223 0.243 0.000 2.360 481 L HA 0.136 4.476 4.340 0.000 0.000 0.276 481 L C -0.632 176.265 176.870 0.045 0.000 1.121 481 L CA 0.035 54.942 54.840 0.112 0.000 0.845 481 L CB 0.773 42.836 42.059 0.007 0.000 1.143 481 L HN 0.305 nan 8.230 nan 0.000 0.452 482 V N 0.000 119.925 119.914 0.018 0.000 2.409 482 V HA 0.000 4.120 4.120 0.000 0.000 0.244 482 V CA 0.000 62.336 62.300 0.060 0.000 1.235 482 V CB 0.000 31.902 31.823 0.132 0.000 1.184 482 V HN 0.000 nan 8.190 nan 0.000 0.556