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 2zof_1_A DATA FIRST_RESID -3 DATA SEQUENCE SPNSMSALKA VFQYIDENQD RYVKKLAEWV AIQSVSAWPE KRGEIRRMME DATA SEQUENCE VAAADVQRLG GSVELVDIGK QKLPDGSEIP LPPILLGKLG SDPQKKTVCI DATA SEQUENCE YGHLDVQPAA LEDGWDSEPF TLVEREGKLY GRGSTDDKGP VAGWMNALEA DATA SEQUENCE YQKTGQEIPV NLRFCLEGME ESGSEGLDEL IFAQKDKFFK DVDYVCISDN DATA SEQUENCE YWLGKNKPCI TYGLRGICYF FIEVECSDKD LHSGVYGGSV HEAMTDLISL DATA SEQUENCE MGCLVDKKGK ILIPGINDAV APVTDEEHAL YDHIDFDMEE FAKDVGAETL DATA SEQUENCE LHSCKKDILM HRWRYPSLSL HGIEGAFSGS GAKTVIPRKV VGKFSIRLVP DATA SEQUENCE DMIPEVVSEQ VSSYLSKKFA ELQSPNKFKV YMGHGGKPWV SDFNHPHYQA DATA SEQUENCE GRRALKTVFG VEPDLTREGG SIPVTLTFQE ATGKNVMLLP VGSADDGAHS DATA SEQUENCE QNEKLNRLNY IEGTKMLAAY LYEVSQLK 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 -3 S HA 0.000 nan 4.470 nan 0.000 0.327 -3 S C 0.000 174.594 174.600 -0.009 0.000 1.055 -3 S CA 0.000 58.205 58.200 0.008 0.000 1.107 -3 S CB 0.000 63.219 63.200 0.031 0.000 0.593 -2 P HA -0.031 nan 4.420 nan 0.000 0.218 -2 P C 1.163 178.445 177.300 -0.030 0.000 1.148 -2 P CA 1.110 64.197 63.100 -0.021 0.000 0.822 -2 P CB 0.017 31.712 31.700 -0.009 0.000 0.784 -1 N N -0.954 117.749 118.700 0.006 0.000 2.106 -1 N HA -0.086 4.650 4.740 -0.007 0.000 0.188 -1 N C 1.782 177.238 175.510 -0.090 0.000 1.029 -1 N CA 1.376 54.450 53.050 0.039 0.000 0.848 -1 N CB -0.894 37.686 38.487 0.155 0.000 1.007 -1 N HN 0.071 nan 8.380 nan 0.000 0.423 0 S N 1.181 116.815 115.700 -0.109 0.000 2.353 0 S HA -0.191 4.274 4.470 -0.007 0.000 0.222 0 S C 1.958 176.303 174.600 -0.425 0.000 1.035 0 S CA 1.353 59.329 58.200 -0.373 0.000 1.025 0 S CB -0.348 62.775 63.200 -0.129 0.000 0.902 0 S HN 0.296 nan 8.310 nan 0.000 0.440 1 M N 2.315 121.764 119.600 -0.252 0.000 2.110 1 M HA -0.160 4.316 4.480 -0.007 0.000 0.257 1 M C 2.088 178.239 176.300 -0.248 0.000 1.071 1 M CA 1.874 57.036 55.300 -0.230 0.000 1.096 1 M CB -0.900 31.621 32.600 -0.132 0.000 1.300 1 M HN 0.162 nan 8.290 nan 0.000 0.411 2 S N 0.172 115.757 115.700 -0.192 0.000 2.382 2 S HA -0.064 4.402 4.470 -0.007 0.000 0.228 2 S C 2.000 176.479 174.600 -0.202 0.000 1.027 2 S CA 1.235 59.341 58.200 -0.157 0.000 0.991 2 S CB -0.784 62.359 63.200 -0.094 0.000 0.823 2 S HN 0.705 nan 8.310 nan 0.000 0.469 3 A N 0.672 123.306 122.820 -0.310 0.000 1.930 3 A HA 0.098 4.414 4.320 -0.007 0.000 0.217 3 A C 1.933 179.287 177.584 -0.383 0.000 1.175 3 A CA 1.084 52.904 52.037 -0.362 0.000 0.627 3 A CB -0.331 18.192 19.000 -0.796 0.000 0.815 3 A HN 0.477 nan 8.150 nan 0.000 0.443 4 L N -1.590 119.302 121.223 -0.551 0.000 2.609 4 L HA 0.107 4.443 4.340 -0.007 0.000 0.230 4 L C 2.205 178.633 176.870 -0.737 0.000 1.087 4 L CA 0.493 54.890 54.840 -0.739 0.000 0.874 4 L CB -0.060 41.347 42.059 -1.085 0.000 1.114 4 L HN 0.429 nan 8.230 nan 0.000 0.488 5 K N 1.552 121.666 120.400 -0.475 0.000 2.020 5 K HA -0.236 4.079 4.320 -0.007 0.000 0.212 5 K C 2.050 178.560 176.600 -0.150 0.000 1.050 5 K CA 1.931 58.048 56.287 -0.284 0.000 0.929 5 K CB -0.084 32.303 32.500 -0.188 0.000 0.714 5 K HN 0.243 nan 8.250 nan 0.000 0.443 6 A N 0.649 123.390 122.820 -0.132 0.000 1.898 6 A HA -0.071 4.245 4.320 -0.007 0.000 0.216 6 A C 2.291 179.860 177.584 -0.025 0.000 1.181 6 A CA 1.522 53.525 52.037 -0.058 0.000 0.620 6 A CB -0.582 18.383 19.000 -0.060 0.000 0.819 6 A HN 0.206 nan 8.150 nan 0.000 0.442 7 V N -0.836 119.011 119.914 -0.112 0.000 2.295 7 V HA -0.270 3.846 4.120 -0.007 0.000 0.246 7 V C 2.336 178.520 176.094 0.149 0.000 1.049 7 V CA 2.065 64.311 62.300 -0.092 0.000 1.024 7 V CB -0.967 30.625 31.823 -0.385 0.000 0.648 7 V HN 0.648 nan 8.190 nan 0.000 0.447 8 F N -0.102 119.767 119.950 -0.134 0.000 2.095 8 F HA -0.280 4.244 4.527 -0.006 0.000 0.298 8 F C 2.771 178.516 175.800 -0.092 0.000 1.104 8 F CA 1.542 59.468 58.000 -0.123 0.000 1.232 8 F CB -0.244 38.678 39.000 -0.131 0.000 0.987 8 F HN 0.189 nan 8.300 nan 0.000 0.475 9 Q N -0.585 119.304 119.800 0.149 0.000 2.050 9 Q HA -0.277 4.059 4.340 -0.007 0.000 0.202 9 Q C 1.995 178.032 176.000 0.063 0.000 0.980 9 Q CA 2.055 57.898 55.803 0.067 0.000 0.840 9 Q CB -0.543 28.224 28.738 0.049 0.000 0.898 9 Q HN 0.512 nan 8.270 nan 0.000 0.424 10 Y N 1.033 121.326 120.300 -0.011 0.000 2.165 10 Y HA -0.250 4.296 4.550 -0.007 0.000 0.286 10 Y C 1.896 177.785 175.900 -0.018 0.000 1.155 10 Y CA 1.428 59.527 58.100 -0.001 0.000 1.164 10 Y CB -0.066 38.401 38.460 0.012 0.000 0.978 10 Y HN 0.037 nan 8.280 nan 0.000 0.513 11 I N -0.149 120.456 120.570 0.057 0.000 2.179 11 I HA -0.320 3.846 4.170 -0.007 0.000 0.242 11 I C 2.099 178.000 176.117 -0.360 0.000 1.088 11 I CA 1.604 62.782 61.300 -0.203 0.000 1.357 11 I CB -0.465 37.393 38.000 -0.237 0.000 1.051 11 I HN 0.174 nan 8.210 nan 0.000 0.409 12 D N 0.866 121.127 120.400 -0.232 0.000 2.133 12 D HA -0.223 4.412 4.640 -0.007 0.000 0.192 12 D C 2.127 178.310 176.300 -0.195 0.000 1.001 12 D CA 1.465 55.342 54.000 -0.205 0.000 0.844 12 D CB -0.136 40.590 40.800 -0.124 0.000 0.944 12 D HN 0.406 nan 8.370 nan 0.000 0.447 13 E N -0.337 119.747 120.200 -0.194 0.000 2.204 13 E HA -0.033 4.313 4.350 -0.007 0.000 0.194 13 E C 1.239 177.719 176.600 -0.199 0.000 0.989 13 E CA 0.478 56.766 56.400 -0.187 0.000 0.824 13 E CB 0.081 29.657 29.700 -0.206 0.000 0.756 13 E HN 0.273 nan 8.360 nan 0.000 0.477 14 N N 0.914 119.470 118.700 -0.241 0.000 2.205 14 N HA -0.039 4.697 4.740 -0.007 0.000 0.201 14 N C 1.487 177.082 175.510 0.141 0.000 1.128 14 N CA 0.048 53.079 53.050 -0.033 0.000 0.867 14 N CB 0.490 39.007 38.487 0.050 0.000 0.996 14 N HN 0.327 nan 8.380 nan 0.000 0.503 15 Q N 0.862 120.540 119.800 -0.203 0.000 2.112 15 Q HA -0.192 4.144 4.340 -0.007 0.000 0.206 15 Q C 0.409 176.441 176.000 0.053 0.000 0.987 15 Q CA 1.580 57.239 55.803 -0.240 0.000 0.858 15 Q CB -0.253 28.323 28.738 -0.270 0.000 0.905 15 Q HN 0.023 nan 8.270 nan 0.000 0.420 16 D N 0.569 120.998 120.400 0.049 0.000 2.178 16 D HA -0.121 4.515 4.640 -0.007 0.000 0.202 16 D C 1.902 178.266 176.300 0.106 0.000 0.974 16 D CA 1.120 55.160 54.000 0.067 0.000 0.841 16 D CB -0.206 40.611 40.800 0.028 0.000 0.953 16 D HN 0.360 nan 8.370 nan 0.000 0.478 17 R N -0.516 120.066 120.500 0.136 0.000 2.090 17 R HA -0.110 4.226 4.340 -0.007 0.000 0.228 17 R C 2.049 178.409 176.300 0.101 0.000 1.110 17 R CA 0.884 57.038 56.100 0.091 0.000 0.973 17 R CB -0.207 30.114 30.300 0.035 0.000 0.869 17 R HN 0.253 nan 8.270 nan 0.000 0.440 18 Y N -0.371 119.931 120.300 0.004 0.000 2.181 18 Y HA -0.202 4.344 4.550 -0.007 0.000 0.288 18 Y C 2.326 178.349 175.900 0.204 0.000 1.146 18 Y CA 0.949 59.080 58.100 0.053 0.000 1.164 18 Y CB -0.098 38.315 38.460 -0.078 0.000 0.982 18 Y HN -0.116 nan 8.280 nan 0.000 0.515 19 V N 0.196 120.324 119.914 0.355 0.000 2.515 19 V HA -0.274 3.842 4.120 -0.007 0.000 0.250 19 V C 1.970 178.107 176.094 0.073 0.000 1.058 19 V CA 1.782 64.199 62.300 0.194 0.000 1.064 19 V CB -0.451 31.453 31.823 0.135 0.000 0.675 19 V HN 0.366 nan 8.190 nan 0.000 0.461 20 K N -0.075 120.371 120.400 0.076 0.000 2.155 20 K HA -0.122 4.193 4.320 -0.007 0.000 0.203 20 K C 2.273 178.894 176.600 0.035 0.000 1.052 20 K CA 0.874 57.189 56.287 0.046 0.000 0.948 20 K CB -0.113 32.413 32.500 0.044 0.000 0.728 20 K HN 0.340 nan 8.250 nan 0.000 0.448 21 K N 1.107 121.512 120.400 0.009 0.000 2.025 21 K HA -0.156 4.160 4.320 -0.007 0.000 0.207 21 K C 2.102 178.616 176.600 -0.144 0.000 1.049 21 K CA 0.994 57.251 56.287 -0.050 0.000 0.933 21 K CB -0.054 32.361 32.500 -0.142 0.000 0.714 21 K HN 0.007 nan 8.250 nan 0.000 0.438 22 L N 1.374 122.492 121.223 -0.176 0.000 2.046 22 L HA -0.080 4.255 4.340 -0.007 0.000 0.208 22 L C 2.281 179.126 176.870 -0.042 0.000 1.077 22 L CA 2.047 56.747 54.840 -0.234 0.000 0.747 22 L CB -0.834 40.961 42.059 -0.440 0.000 0.896 22 L HN 0.245 nan 8.230 nan 0.000 0.432 23 A N -0.750 122.063 122.820 -0.013 0.000 1.917 23 A HA -0.277 4.039 4.320 -0.007 0.000 0.219 23 A C 2.176 179.822 177.584 0.104 0.000 1.182 23 A CA 2.036 54.099 52.037 0.043 0.000 0.633 23 A CB -0.685 18.338 19.000 0.039 0.000 0.819 23 A HN 0.608 nan 8.150 nan 0.000 0.448 24 E N -1.432 118.849 120.200 0.134 0.000 2.051 24 E HA -0.236 4.109 4.350 -0.007 0.000 0.192 24 E C 1.812 178.581 176.600 0.283 0.000 0.991 24 E CA 1.482 57.998 56.400 0.193 0.000 0.799 24 E CB -0.250 29.581 29.700 0.218 0.000 0.748 24 E HN 0.837 nan 8.360 nan 0.000 0.449 25 W N 0.319 121.630 121.300 0.019 0.000 2.355 25 W HA -0.135 4.521 4.660 -0.007 0.000 0.309 25 W C 2.241 178.781 176.519 0.035 0.000 1.206 25 W CA 0.469 57.826 57.345 0.019 0.000 1.284 25 W CB -1.068 28.402 29.460 0.017 0.000 1.145 25 W HN -0.072 nan 8.180 nan 0.000 0.502 26 V N 0.658 120.741 119.914 0.280 0.000 2.490 26 V HA -0.273 3.842 4.120 -0.007 0.000 0.250 26 V C 2.316 178.555 176.094 0.243 0.000 1.061 26 V CA 1.935 64.364 62.300 0.216 0.000 1.064 26 V CB -1.456 30.446 31.823 0.131 0.000 0.670 26 V HN 0.195 nan 8.190 nan 0.000 0.461 27 A N -0.430 122.498 122.820 0.180 0.000 2.014 27 A HA 0.082 4.397 4.320 -0.007 0.000 0.218 27 A C 1.212 178.829 177.584 0.056 0.000 1.163 27 A CA 0.443 52.563 52.037 0.139 0.000 0.652 27 A CB -0.405 18.653 19.000 0.098 0.000 0.808 27 A HN 0.518 nan 8.150 nan 0.000 0.449 28 I N 1.448 122.043 120.570 0.040 0.000 2.483 28 I HA -0.030 4.135 4.170 -0.007 0.000 0.291 28 I C 0.019 176.082 176.117 -0.090 0.000 1.112 28 I CA 0.064 61.339 61.300 -0.043 0.000 1.350 28 I CB 0.504 38.466 38.000 -0.063 0.000 1.419 28 I HN 0.344 nan 8.210 nan 0.000 0.523 29 Q N 5.057 124.710 119.800 -0.244 0.000 3.159 29 Q HA 0.047 4.383 4.340 -0.007 0.000 0.280 29 Q C 0.434 176.292 176.000 -0.237 0.000 1.403 29 Q CA -0.202 55.310 55.803 -0.485 0.000 0.957 29 Q CB -0.173 28.106 28.738 -0.766 0.000 1.729 29 Q HN 0.697 nan 8.270 nan 0.000 0.551 30 S N -0.788 114.843 115.700 -0.115 0.000 4.085 30 S HA 0.148 4.614 4.470 -0.007 0.000 0.189 30 S C 0.313 174.869 174.600 -0.075 0.000 1.392 30 S CA -0.562 57.594 58.200 -0.074 0.000 0.972 30 S CB -0.265 62.903 63.200 -0.053 0.000 1.482 30 S HN 0.181 nan 8.310 nan 0.000 0.446 31 V N 3.434 123.268 119.914 -0.133 0.000 2.372 31 V HA 0.130 4.246 4.120 -0.007 0.000 0.261 31 V C 1.546 177.546 176.094 -0.157 0.000 1.055 31 V CA 0.021 62.174 62.300 -0.246 0.000 0.930 31 V CB 0.280 31.730 31.823 -0.621 0.000 1.031 31 V HN 0.868 nan 8.190 nan 0.000 0.479 32 S N 4.181 119.807 115.700 -0.124 0.000 2.453 32 S HA -0.091 4.375 4.470 -0.007 0.000 0.231 32 S C 1.881 176.449 174.600 -0.053 0.000 1.005 32 S CA 0.812 58.973 58.200 -0.064 0.000 0.949 32 S CB -0.123 63.050 63.200 -0.046 0.000 0.774 32 S HN 0.849 nan 8.310 nan 0.000 0.510 33 A N 0.291 123.033 122.820 -0.131 0.000 2.121 33 A HA 0.114 4.429 4.320 -0.007 0.000 0.218 33 A C 0.360 178.033 177.584 0.147 0.000 1.154 33 A CA 0.263 52.264 52.037 -0.059 0.000 0.679 33 A CB -0.405 18.504 19.000 -0.151 0.000 0.795 33 A HN 0.670 nan 8.150 nan 0.000 0.458 34 W N -0.542 120.754 121.300 -0.006 0.000 2.296 34 W HA 0.461 5.117 4.660 -0.007 0.000 0.316 34 W C -2.400 174.105 176.519 -0.024 0.000 1.022 34 W CA -2.898 54.439 57.345 -0.014 0.000 1.324 34 W CB 0.429 29.876 29.460 -0.022 0.000 1.227 34 W HN 0.105 nan 8.180 nan 0.000 0.409 35 P HA -0.260 nan 4.420 nan 0.000 0.216 35 P C 1.563 178.903 177.300 0.067 0.000 1.150 35 P CA 2.164 65.317 63.100 0.087 0.000 0.843 35 P CB 0.261 31.992 31.700 0.052 0.000 0.787 36 E N -0.342 119.895 120.200 0.061 0.000 2.515 36 E HA -0.159 4.187 4.350 -0.007 0.000 0.201 36 E C 0.849 177.473 176.600 0.039 0.000 1.071 36 E CA 1.045 57.458 56.400 0.022 0.000 0.880 36 E CB -0.457 29.225 29.700 -0.031 0.000 0.828 36 E HN 0.195 nan 8.360 nan 0.000 0.540 37 K N 0.615 121.071 120.400 0.094 0.000 2.387 37 K HA 0.155 4.470 4.320 -0.007 0.000 0.203 37 K C 1.544 178.156 176.600 0.021 0.000 1.030 37 K CA -0.189 56.140 56.287 0.069 0.000 1.099 37 K CB 0.433 33.023 32.500 0.150 0.000 0.863 37 K HN -0.043 nan 8.250 nan 0.000 0.529 38 R N 1.213 121.726 120.500 0.021 0.000 2.105 38 R HA -0.061 4.274 4.340 -0.007 0.000 0.239 38 R C 1.944 178.233 176.300 -0.019 0.000 1.135 38 R CA 1.831 57.931 56.100 0.001 0.000 0.967 38 R CB -0.947 29.356 30.300 0.004 0.000 0.861 38 R HN 0.292 nan 8.270 nan 0.000 0.442 39 G N -0.113 108.674 108.800 -0.022 0.000 2.448 39 G HA2 -0.164 3.792 3.960 -0.007 0.000 0.218 39 G HA3 -0.164 3.792 3.960 -0.007 0.000 0.218 39 G C 1.110 175.982 174.900 -0.047 0.000 1.135 39 G CA 0.212 45.291 45.100 -0.033 0.000 0.784 39 G HN 0.272 nan 8.290 nan 0.000 0.543 40 E N 0.484 120.654 120.200 -0.049 0.000 2.150 40 E HA -0.050 4.296 4.350 -0.007 0.000 0.193 40 E C 2.521 179.073 176.600 -0.079 0.000 0.985 40 E CA 0.426 56.785 56.400 -0.069 0.000 0.814 40 E CB -0.064 29.588 29.700 -0.079 0.000 0.752 40 E HN 0.541 nan 8.360 nan 0.000 0.466 41 I N 0.305 120.836 120.570 -0.065 0.000 2.233 41 I HA -0.208 3.958 4.170 -0.007 0.000 0.243 41 I C 2.760 178.829 176.117 -0.081 0.000 1.093 41 I CA 0.748 62.006 61.300 -0.069 0.000 1.380 41 I CB -0.309 37.664 38.000 -0.046 0.000 1.067 41 I HN -0.004 nan 8.210 nan 0.000 0.413 42 R N 1.165 121.625 120.500 -0.067 0.000 2.096 42 R HA -0.234 4.102 4.340 -0.007 0.000 0.240 42 R C 2.540 178.787 176.300 -0.088 0.000 1.139 42 R CA 1.777 57.836 56.100 -0.069 0.000 0.952 42 R CB -0.255 30.014 30.300 -0.052 0.000 0.854 42 R HN 0.209 nan 8.270 nan 0.000 0.436 43 R N -0.265 120.181 120.500 -0.090 0.000 2.096 43 R HA -0.168 4.168 4.340 -0.007 0.000 0.235 43 R C 2.205 178.412 176.300 -0.154 0.000 1.127 43 R CA 1.788 57.826 56.100 -0.104 0.000 0.968 43 R CB -0.179 30.068 30.300 -0.088 0.000 0.861 43 R HN 0.199 nan 8.270 nan 0.000 0.440 44 M N 0.193 119.686 119.600 -0.178 0.000 2.086 44 M HA -0.133 4.343 4.480 -0.007 0.000 0.261 44 M C 1.872 177.986 176.300 -0.308 0.000 1.067 44 M CA 1.619 56.752 55.300 -0.277 0.000 1.116 44 M CB -0.064 32.393 32.600 -0.238 0.000 1.348 44 M HN 0.093 nan 8.290 nan 0.000 0.407 45 M N -0.447 119.028 119.600 -0.207 0.000 2.144 45 M HA -0.219 4.257 4.480 -0.007 0.000 0.260 45 M C 1.958 178.150 176.300 -0.181 0.000 1.067 45 M CA 1.829 57.020 55.300 -0.181 0.000 1.095 45 M CB -1.753 30.776 32.600 -0.118 0.000 1.365 45 M HN 0.383 nan 8.290 nan 0.000 0.406 46 E N 0.071 120.176 120.200 -0.159 0.000 2.072 46 E HA -0.114 4.232 4.350 -0.007 0.000 0.191 46 E C 2.229 178.740 176.600 -0.150 0.000 0.985 46 E CA 1.095 57.416 56.400 -0.131 0.000 0.801 46 E CB -0.078 29.562 29.700 -0.100 0.000 0.750 46 E HN 0.249 nan 8.360 nan 0.000 0.452 47 V N 1.474 121.264 119.914 -0.207 0.000 2.287 47 V HA -0.323 3.793 4.120 -0.007 0.000 0.248 47 V C 2.337 178.299 176.094 -0.219 0.000 1.053 47 V CA 2.018 64.183 62.300 -0.226 0.000 1.027 47 V CB -0.775 30.829 31.823 -0.365 0.000 0.646 47 V HN 0.348 nan 8.190 nan 0.000 0.447 48 A N -0.259 122.353 122.820 -0.348 0.000 1.933 48 A HA -0.083 4.233 4.320 -0.007 0.000 0.218 48 A C 2.420 179.907 177.584 -0.161 0.000 1.175 48 A CA 2.035 53.925 52.037 -0.243 0.000 0.628 48 A CB -0.743 18.069 19.000 -0.315 0.000 0.814 48 A HN 0.582 nan 8.150 nan 0.000 0.444 49 A N 0.082 122.806 122.820 -0.160 0.000 1.877 49 A HA 0.122 4.437 4.320 -0.007 0.000 0.216 49 A C 2.549 180.077 177.584 -0.093 0.000 1.186 49 A CA 2.280 54.239 52.037 -0.130 0.000 0.620 49 A CB -1.237 17.699 19.000 -0.106 0.000 0.822 49 A HN 1.180 nan 8.150 nan 0.000 0.443 50 A N 0.124 122.902 122.820 -0.069 0.000 1.915 50 A HA -0.327 3.989 4.320 -0.007 0.000 0.220 50 A C 1.802 179.377 177.584 -0.015 0.000 1.198 50 A CA 2.372 54.389 52.037 -0.033 0.000 0.647 50 A CB -0.891 18.098 19.000 -0.019 0.000 0.825 50 A HN 0.494 nan 8.150 nan 0.000 0.456 51 D N -0.626 119.774 120.400 -0.000 0.000 2.123 51 D HA -0.105 4.530 4.640 -0.007 0.000 0.196 51 D C 2.073 178.356 176.300 -0.028 0.000 0.992 51 D CA 1.514 55.532 54.000 0.030 0.000 0.833 51 D CB -0.438 40.427 40.800 0.108 0.000 0.954 51 D HN 0.236 nan 8.370 nan 0.000 0.455 52 V N 0.541 120.382 119.914 -0.121 0.000 2.358 52 V HA -0.245 3.871 4.120 -0.007 0.000 0.246 52 V C 2.456 178.522 176.094 -0.047 0.000 1.047 52 V CA 1.575 63.775 62.300 -0.166 0.000 1.035 52 V CB -0.497 31.136 31.823 -0.316 0.000 0.658 52 V HN 0.172 nan 8.190 nan 0.000 0.452 53 Q N -0.353 119.423 119.800 -0.039 0.000 2.050 53 Q HA -0.221 4.115 4.340 -0.007 0.000 0.202 53 Q C 2.490 178.493 176.000 0.006 0.000 0.980 53 Q CA 1.835 57.632 55.803 -0.010 0.000 0.840 53 Q CB -0.298 28.431 28.738 -0.015 0.000 0.898 53 Q HN 0.457 nan 8.270 nan 0.000 0.424 54 R N 0.357 120.862 120.500 0.008 0.000 2.170 54 R HA -0.128 4.208 4.340 -0.007 0.000 0.242 54 R C 1.657 177.976 176.300 0.031 0.000 1.145 54 R CA 0.932 57.044 56.100 0.020 0.000 0.984 54 R CB -0.111 30.205 30.300 0.025 0.000 0.869 54 R HN 0.255 nan 8.270 nan 0.000 0.455 55 L N -0.840 120.406 121.223 0.038 0.000 2.599 55 L HA 0.128 4.464 4.340 -0.007 0.000 0.230 55 L C 1.152 178.055 176.870 0.054 0.000 1.141 55 L CA 0.589 55.465 54.840 0.060 0.000 0.877 55 L CB 0.320 42.436 42.059 0.094 0.000 1.009 55 L HN 0.514 nan 8.230 nan 0.000 0.447 56 G N -0.389 108.434 108.800 0.039 0.000 2.132 56 G HA2 -0.197 3.759 3.960 -0.007 0.000 0.234 56 G HA3 -0.197 3.759 3.960 -0.007 0.000 0.234 56 G C 0.434 175.358 174.900 0.040 0.000 0.989 56 G CA -0.180 44.941 45.100 0.034 0.000 0.676 56 G HN 0.509 nan 8.290 nan 0.000 0.522 57 G N -0.457 108.372 108.800 0.049 0.000 2.531 57 G HA2 0.798 4.754 3.960 -0.007 0.000 0.313 57 G HA3 0.798 4.754 3.960 -0.007 0.000 0.313 57 G C 0.221 175.147 174.900 0.044 0.000 1.238 57 G CA 0.502 45.640 45.100 0.064 0.000 0.994 57 G HN 1.526 nan 8.290 nan 0.000 0.493 58 S N -1.966 113.769 115.700 0.059 0.000 2.503 58 S HA 0.671 5.136 4.470 -0.007 0.000 0.301 58 S C -0.738 173.897 174.600 0.058 0.000 1.087 58 S CA -0.789 57.438 58.200 0.045 0.000 1.042 58 S CB 1.754 64.981 63.200 0.044 0.000 1.043 58 S HN 1.459 nan 8.310 nan 0.000 0.489 59 V N 0.829 120.754 119.914 0.019 0.000 2.588 59 V HA 0.609 4.724 4.120 -0.007 0.000 0.304 59 V C -0.948 175.133 176.094 -0.022 0.000 1.042 59 V CA -0.554 61.745 62.300 -0.001 0.000 0.877 59 V CB 1.662 33.455 31.823 -0.049 0.000 0.996 59 V HN 1.072 nan 8.190 nan 0.000 0.425 60 E N 5.323 125.496 120.200 -0.045 0.000 2.113 60 E HA 0.402 4.748 4.350 -0.007 0.000 0.273 60 E C -0.953 175.591 176.600 -0.093 0.000 0.924 60 E CA -0.664 55.696 56.400 -0.066 0.000 0.764 60 E CB 1.554 31.210 29.700 -0.073 0.000 1.104 60 E HN 0.820 nan 8.360 nan 0.000 0.406 61 L N 5.551 126.731 121.223 -0.072 0.000 2.404 61 L HA 0.163 4.499 4.340 -0.007 0.000 0.277 61 L C 0.316 177.148 176.870 -0.063 0.000 1.184 61 L CA -0.366 54.431 54.840 -0.071 0.000 1.013 61 L CB 0.610 42.632 42.059 -0.062 0.000 1.318 61 L HN 0.281 nan 8.230 nan 0.000 0.435 62 V N 3.622 123.492 119.914 -0.073 0.000 2.572 62 V HA 0.057 4.173 4.120 -0.007 0.000 0.291 62 V C 0.380 176.450 176.094 -0.039 0.000 1.039 62 V CA -0.262 62.003 62.300 -0.058 0.000 1.055 62 V CB 1.351 33.131 31.823 -0.071 0.000 0.969 62 V HN 0.586 nan 8.190 nan 0.000 0.482 63 D N 5.244 125.626 120.400 -0.030 0.000 2.383 63 D HA 0.140 4.776 4.640 -0.007 0.000 0.252 63 D C 0.828 177.118 176.300 -0.016 0.000 1.166 63 D CA 0.024 54.010 54.000 -0.022 0.000 0.879 63 D CB 1.110 41.899 40.800 -0.019 0.000 1.164 63 D HN 0.700 nan 8.370 nan 0.000 0.462 64 I N 0.845 121.408 120.570 -0.013 0.000 4.082 64 I HA 0.429 4.595 4.170 -0.007 0.000 0.337 64 I C 1.023 177.136 176.117 -0.006 0.000 1.352 64 I CA -0.348 60.948 61.300 -0.007 0.000 1.097 64 I CB 0.427 38.425 38.000 -0.003 0.000 1.048 64 I HN 0.539 nan 8.210 nan 0.000 0.393 65 G N 1.911 110.706 108.800 -0.009 0.000 2.501 65 G HA2 -0.118 3.838 3.960 -0.007 0.000 0.213 65 G HA3 -0.118 3.838 3.960 -0.007 0.000 0.213 65 G C -0.840 174.054 174.900 -0.009 0.000 1.158 65 G CA -0.545 44.550 45.100 -0.009 0.000 1.079 65 G HN 0.283 nan 8.290 nan 0.000 0.586 66 K N 0.287 120.682 120.400 -0.009 0.000 2.318 66 K HA 0.583 4.899 4.320 -0.007 0.000 0.249 66 K C -0.449 176.145 176.600 -0.010 0.000 0.942 66 K CA -0.555 55.726 56.287 -0.010 0.000 0.808 66 K CB 2.118 34.611 32.500 -0.011 0.000 1.189 66 K HN 0.568 nan 8.250 nan 0.000 0.428 67 Q N 2.568 122.362 119.800 -0.009 0.000 2.278 67 Q HA 0.157 4.493 4.340 -0.007 0.000 0.257 67 Q C -1.080 174.912 176.000 -0.014 0.000 0.928 67 Q CA -0.712 55.085 55.803 -0.009 0.000 0.932 67 Q CB 1.158 29.893 28.738 -0.004 0.000 1.221 67 Q HN 0.214 nan 8.270 nan 0.000 0.434 68 K N 4.586 124.974 120.400 -0.020 0.000 2.316 68 K HA 0.242 4.558 4.320 -0.007 0.000 0.289 68 K C -0.876 175.706 176.600 -0.031 0.000 1.070 68 K CA -0.038 56.232 56.287 -0.028 0.000 0.928 68 K CB 0.087 32.565 32.500 -0.038 0.000 1.039 68 K HN 0.567 nan 8.250 nan 0.000 0.480 69 L N 6.800 128.007 121.223 -0.027 0.000 2.456 69 L HA 0.263 4.599 4.340 -0.007 0.000 0.257 69 L C -1.243 175.603 176.870 -0.040 0.000 1.162 69 L CA -2.010 52.816 54.840 -0.024 0.000 0.808 69 L CB 0.526 42.579 42.059 -0.011 0.000 1.136 69 L HN 0.616 nan 8.230 nan 0.000 0.466 70 P HA -0.139 nan 4.420 nan 0.000 0.214 70 P C -0.166 177.103 177.300 -0.051 0.000 1.163 70 P CA 1.238 64.302 63.100 -0.059 0.000 0.883 70 P CB 0.134 31.811 31.700 -0.040 0.000 0.788 71 D N -0.397 119.985 120.400 -0.029 0.000 2.741 71 D HA 0.414 5.050 4.640 -0.007 0.000 0.233 71 D C 0.773 177.056 176.300 -0.027 0.000 1.160 71 D CA 0.359 54.343 54.000 -0.026 0.000 1.003 71 D CB -0.805 39.987 40.800 -0.013 0.000 1.064 71 D HN 0.093 nan 8.370 nan 0.000 0.503 72 G N 1.799 110.577 108.800 -0.038 0.000 2.791 72 G HA2 -0.003 3.952 3.960 -0.007 0.000 0.256 72 G HA3 -0.003 3.952 3.960 -0.007 0.000 0.256 72 G C 0.199 175.083 174.900 -0.028 0.000 1.380 72 G CA -0.026 45.053 45.100 -0.035 0.000 0.904 72 G HN 1.468 nan 8.290 nan 0.000 0.563 73 S N -1.977 113.708 115.700 -0.026 0.000 3.918 73 S HA 0.020 4.486 4.470 -0.007 0.000 0.653 73 S C -0.541 174.048 174.600 -0.019 0.000 1.661 73 S CA 1.672 59.860 58.200 -0.020 0.000 1.805 73 S CB -0.944 62.246 63.200 -0.016 0.000 0.331 73 S HN 2.140 nan 8.310 nan 0.000 1.611 74 E N 0.034 120.225 120.200 -0.015 0.000 2.343 74 E HA 0.733 5.079 4.350 -0.007 0.000 0.278 74 E C -0.477 176.117 176.600 -0.010 0.000 0.910 74 E CA -0.348 56.043 56.400 -0.014 0.000 0.757 74 E CB 1.806 31.497 29.700 -0.015 0.000 1.218 74 E HN 0.836 nan 8.360 nan 0.000 0.435 75 I N -1.561 119.004 120.570 -0.008 0.000 2.846 75 I HA 0.652 4.818 4.170 -0.007 0.000 0.307 75 I C -2.584 173.528 176.117 -0.007 0.000 1.053 75 I CA -2.979 58.317 61.300 -0.006 0.000 1.050 75 I CB 1.961 39.961 38.000 -0.000 0.000 1.239 75 I HN 0.218 nan 8.210 nan 0.000 0.439 76 P HA 0.167 nan 4.420 nan 0.000 0.267 76 P C -0.426 176.868 177.300 -0.009 0.000 1.205 76 P CA 0.061 63.154 63.100 -0.011 0.000 0.765 76 P CB 0.840 32.532 31.700 -0.013 0.000 0.828 77 L N 5.821 127.038 121.223 -0.009 0.000 2.482 77 L HA 0.160 4.496 4.340 -0.007 0.000 0.273 77 L C -1.656 175.207 176.870 -0.012 0.000 1.228 77 L CA -1.528 53.307 54.840 -0.008 0.000 0.827 77 L CB -0.388 41.667 42.059 -0.006 0.000 1.099 77 L HN 0.284 nan 8.230 nan 0.000 0.494 78 P HA 0.220 nan 4.420 nan 0.000 0.276 78 P C -2.544 174.744 177.300 -0.020 0.000 1.244 78 P CA -1.345 61.742 63.100 -0.021 0.000 0.801 78 P CB -0.029 31.659 31.700 -0.021 0.000 1.006 79 P HA 0.245 nan 4.420 nan 0.000 0.274 79 P C -0.464 176.820 177.300 -0.026 0.000 1.256 79 P CA -0.021 63.060 63.100 -0.031 0.000 0.795 79 P CB 0.694 32.369 31.700 -0.042 0.000 1.038 80 I N 1.008 121.563 120.570 -0.026 0.000 2.321 80 I HA 0.244 4.409 4.170 -0.007 0.000 0.291 80 I C 0.658 176.744 176.117 -0.053 0.000 0.998 80 I CA -0.917 60.373 61.300 -0.017 0.000 1.227 80 I CB 1.144 39.147 38.000 0.006 0.000 1.368 80 I HN 0.192 nan 8.210 nan 0.000 0.466 81 L N 7.939 129.136 121.223 -0.044 0.000 2.315 81 L HA 0.361 4.697 4.340 -0.007 0.000 0.283 81 L C -0.930 175.884 176.870 -0.093 0.000 1.089 81 L CA -0.137 54.660 54.840 -0.070 0.000 0.833 81 L CB 0.143 42.164 42.059 -0.064 0.000 1.170 81 L HN 0.526 nan 8.230 nan 0.000 0.442 82 L N 6.020 127.113 121.223 -0.216 0.000 2.298 82 L HA 0.612 4.948 4.340 -0.007 0.000 0.284 82 L C 0.295 177.068 176.870 -0.163 0.000 1.013 82 L CA -0.467 54.075 54.840 -0.497 0.000 0.824 82 L CB 1.471 42.855 42.059 -1.125 0.000 1.221 82 L HN 0.693 nan 8.230 nan 0.000 0.418 83 G N 3.132 112.069 108.800 0.229 0.000 2.566 83 G HA2 0.604 4.559 3.960 -0.007 0.000 0.311 83 G HA3 0.604 4.559 3.960 -0.007 0.000 0.311 83 G C -1.127 174.112 174.900 0.564 0.000 1.322 83 G CA -0.548 44.765 45.100 0.356 0.000 0.969 83 G HN 0.427 nan 8.290 nan 0.000 0.490 84 K N 1.210 121.819 120.400 0.349 0.000 2.292 84 K HA 0.535 4.851 4.320 -0.007 0.000 0.257 84 K C -1.580 175.124 176.600 0.173 0.000 0.940 84 K CA -0.934 55.461 56.287 0.181 0.000 0.811 84 K CB 2.789 35.325 32.500 0.060 0.000 1.120 84 K HN 0.262 nan 8.250 nan 0.000 0.428 85 L N 1.749 123.051 121.223 0.132 0.000 2.427 85 L HA 0.460 4.796 4.340 -0.007 0.000 0.264 85 L C -0.508 176.374 176.870 0.020 0.000 0.989 85 L CA 0.626 55.535 54.840 0.116 0.000 0.865 85 L CB 1.316 43.518 42.059 0.239 0.000 1.209 85 L HN 0.889 nan 8.230 nan 0.000 0.430 86 G N 2.982 111.784 108.800 0.003 0.000 2.785 86 G HA2 -0.025 3.931 3.960 -0.007 0.000 0.686 86 G HA3 -0.025 3.931 3.960 -0.007 0.000 0.686 86 G C -0.274 174.595 174.900 -0.052 0.000 1.155 86 G CA -0.264 44.820 45.100 -0.026 0.000 0.760 86 G HN 0.679 nan 8.290 nan 0.000 0.624 87 S N 0.967 116.638 115.700 -0.049 0.000 2.665 87 S HA 0.234 4.700 4.470 -0.007 0.000 0.235 87 S C -0.345 174.225 174.600 -0.051 0.000 1.084 87 S CA -0.320 57.844 58.200 -0.060 0.000 1.151 87 S CB 0.706 63.873 63.200 -0.055 0.000 1.151 87 S HN 0.843 nan 8.310 nan 0.000 0.461 88 D N 3.479 123.849 120.400 -0.051 0.000 2.339 88 D HA 0.204 4.840 4.640 -0.007 0.000 0.241 88 D C -1.539 174.732 176.300 -0.047 0.000 1.183 88 D CA -1.867 52.107 54.000 -0.044 0.000 0.859 88 D CB 1.471 42.245 40.800 -0.042 0.000 1.067 88 D HN 0.092 nan 8.370 nan 0.000 0.484 89 P HA -0.092 nan 4.420 nan 0.000 0.234 89 P C 0.943 178.219 177.300 -0.039 0.000 1.167 89 P CA 0.544 63.619 63.100 -0.042 0.000 0.763 89 P CB 0.529 32.207 31.700 -0.036 0.000 0.835 90 Q N 0.088 119.866 119.800 -0.037 0.000 2.245 90 Q HA 0.017 4.353 4.340 -0.007 0.000 0.201 90 Q C 0.724 176.700 176.000 -0.040 0.000 0.955 90 Q CA 0.968 56.750 55.803 -0.035 0.000 0.870 90 Q CB 0.042 28.761 28.738 -0.031 0.000 0.945 90 Q HN 0.438 nan 8.270 nan 0.000 0.461 91 K N 0.886 121.258 120.400 -0.047 0.000 2.098 91 K HA 0.226 4.542 4.320 -0.007 0.000 0.258 91 K C 0.079 176.651 176.600 -0.046 0.000 0.973 91 K CA -0.695 55.559 56.287 -0.053 0.000 0.898 91 K CB 0.997 33.458 32.500 -0.066 0.000 1.057 91 K HN -0.245 nan 8.250 nan 0.000 0.447 92 K N 1.155 121.536 120.400 -0.031 0.000 2.219 92 K HA 0.166 4.482 4.320 -0.007 0.000 0.258 92 K C -0.167 176.418 176.600 -0.026 0.000 1.008 92 K CA 0.082 56.372 56.287 0.005 0.000 0.928 92 K CB 0.845 33.417 32.500 0.119 0.000 0.983 92 K HN 0.530 nan 8.250 nan 0.000 0.484 93 T N 0.963 115.498 114.554 -0.031 0.000 2.809 93 T HA 0.346 4.691 4.350 -0.007 0.000 0.284 93 T C -0.523 174.153 174.700 -0.040 0.000 0.992 93 T CA -0.658 61.398 62.100 -0.074 0.000 0.957 93 T CB 1.259 70.056 68.868 -0.119 0.000 0.942 93 T HN 0.121 nan 8.240 nan 0.000 0.439 94 V N 2.652 122.527 119.914 -0.066 0.000 2.398 94 V HA 0.362 4.478 4.120 -0.007 0.000 0.286 94 V C 0.385 176.380 176.094 -0.165 0.000 1.026 94 V CA -1.014 61.259 62.300 -0.044 0.000 0.868 94 V CB 1.430 33.261 31.823 0.012 0.000 0.982 94 V HN 1.082 nan 8.190 nan 0.000 0.443 95 C N 7.458 126.674 119.300 -0.140 0.000 2.325 95 C HA 0.608 5.064 4.460 -0.007 0.000 0.347 95 C C 0.092 174.907 174.990 -0.292 0.000 1.263 95 C CA -0.516 58.395 59.018 -0.178 0.000 1.806 95 C CB -1.303 26.396 27.740 -0.067 0.000 2.405 95 C HN 0.778 nan 8.230 nan 0.000 0.537 96 I N 6.982 127.317 120.570 -0.391 0.000 2.321 96 I HA 0.275 4.441 4.170 -0.007 0.000 0.291 96 I C -0.485 175.527 176.117 -0.176 0.000 0.998 96 I CA -0.376 60.626 61.300 -0.497 0.000 1.227 96 I CB 0.736 38.157 38.000 -0.964 0.000 1.368 96 I HN 0.675 nan 8.210 nan 0.000 0.466 97 Y N 6.156 126.327 120.300 -0.215 0.000 2.387 97 Y HA 0.808 5.354 4.550 -0.007 0.000 0.336 97 Y C 0.120 176.074 175.900 0.089 0.000 1.067 97 Y CA -0.326 57.772 58.100 -0.004 0.000 1.114 97 Y CB 1.759 40.245 38.460 0.044 0.000 1.208 97 Y HN 0.585 nan 8.280 nan 0.000 0.458 98 G N 2.941 111.319 108.800 -0.702 0.000 2.608 98 G HA2 0.461 4.417 3.960 -0.007 0.000 0.291 98 G HA3 0.461 4.417 3.960 -0.007 0.000 0.291 98 G C -2.298 172.278 174.900 -0.541 0.000 1.425 98 G CA -0.958 43.828 45.100 -0.523 0.000 0.787 98 G HN 1.023 nan 8.290 nan 0.000 0.484 99 H N -1.883 117.024 119.070 -0.272 0.000 2.690 99 H HA 0.725 5.277 4.556 -0.007 0.000 0.368 99 H C -0.351 174.960 175.328 -0.028 0.000 1.150 99 H CA -1.165 54.793 56.048 -0.149 0.000 1.174 99 H CB 2.027 31.740 29.762 -0.082 0.000 1.684 99 H HN 0.333 nan 8.280 nan 0.000 0.538 100 L N 0.829 122.068 121.223 0.028 0.000 2.766 100 L HA 0.161 4.497 4.340 -0.007 0.000 0.242 100 L C -0.007 176.883 176.870 0.033 0.000 1.136 100 L CA -0.305 54.523 54.840 -0.020 0.000 0.933 100 L CB 0.088 42.080 42.059 -0.111 0.000 1.241 100 L HN 0.728 nan 8.230 nan 0.000 0.522 101 D N 1.180 121.658 120.400 0.129 0.000 2.312 101 D HA 0.370 5.005 4.640 -0.007 0.000 0.248 101 D C 0.020 176.420 176.300 0.167 0.000 1.086 101 D CA -0.223 53.836 54.000 0.099 0.000 0.948 101 D CB 2.339 43.169 40.800 0.050 0.000 1.162 101 D HN -0.097 nan 8.370 nan 0.000 0.446 102 V N -2.993 116.962 119.914 0.067 0.000 3.102 102 V HA 0.459 4.575 4.120 -0.007 0.000 0.312 102 V C -0.312 175.738 176.094 -0.074 0.000 1.135 102 V CA -1.134 61.203 62.300 0.063 0.000 1.022 102 V CB 1.786 33.674 31.823 0.109 0.000 1.056 102 V HN 0.528 nan 8.190 nan 0.000 0.436 103 Q N 1.281 121.003 119.800 -0.129 0.000 2.368 103 Q HA 0.431 4.767 4.340 -0.007 0.000 0.237 103 Q C -2.446 173.396 176.000 -0.263 0.000 0.987 103 Q CA -1.502 54.145 55.803 -0.260 0.000 0.896 103 Q CB 0.984 29.477 28.738 -0.410 0.000 1.241 103 Q HN 0.630 nan 8.270 nan 0.000 0.485 104 P HA 0.164 nan 4.420 nan 0.000 0.269 104 P C -1.467 175.780 177.300 -0.088 0.000 1.215 104 P CA -0.015 62.789 63.100 -0.494 0.000 0.780 104 P CB 0.600 32.047 31.700 -0.422 0.000 0.898 105 A N 0.937 123.780 122.820 0.038 0.000 2.488 105 A HA 0.749 5.065 4.320 -0.007 0.000 0.298 105 A C -1.384 176.294 177.584 0.156 0.000 1.044 105 A CA -0.491 51.563 52.037 0.029 0.000 0.693 105 A CB 1.451 20.165 19.000 -0.476 0.000 1.272 105 A HN 0.537 nan 8.150 nan 0.000 0.402 106 A N 1.198 124.091 122.820 0.122 0.000 2.414 106 A HA 0.643 4.959 4.320 -0.007 0.000 0.306 106 A C 0.555 178.155 177.584 0.026 0.000 1.054 106 A CA -0.376 51.720 52.037 0.098 0.000 0.724 106 A CB 0.894 20.001 19.000 0.179 0.000 1.267 106 A HN 1.858 nan 8.150 nan 0.000 0.418 107 L N 1.298 122.507 121.223 -0.023 0.000 2.051 107 L HA -0.205 4.131 4.340 -0.007 0.000 0.214 107 L C 1.921 178.896 176.870 0.175 0.000 1.076 107 L CA 2.776 57.651 54.840 0.059 0.000 0.758 107 L CB -0.466 41.614 42.059 0.034 0.000 0.890 107 L HN 0.871 nan 8.230 nan 0.000 0.433 108 E N -0.462 119.817 120.200 0.131 0.000 2.401 108 E HA -0.178 4.168 4.350 -0.007 0.000 0.199 108 E C 1.526 178.216 176.600 0.150 0.000 1.023 108 E CA 1.000 57.472 56.400 0.120 0.000 0.859 108 E CB -0.452 29.299 29.700 0.084 0.000 0.780 108 E HN 0.563 nan 8.360 nan 0.000 0.523 109 D N -0.266 120.275 120.400 0.236 0.000 2.348 109 D HA 0.036 4.672 4.640 -0.007 0.000 0.216 109 D C 1.042 177.436 176.300 0.157 0.000 0.970 109 D CA 1.149 55.284 54.000 0.226 0.000 0.889 109 D CB 0.285 41.283 40.800 0.331 0.000 0.912 109 D HN 0.328 nan 8.370 nan 0.000 0.524 110 G N 0.175 109.083 108.800 0.181 0.000 2.189 110 G HA2 -0.159 3.796 3.960 -0.007 0.000 0.113 110 G HA3 -0.159 3.796 3.960 -0.007 0.000 0.113 110 G C -0.691 174.218 174.900 0.015 0.000 1.038 110 G CA -0.880 44.256 45.100 0.059 0.000 0.704 110 G HN 0.022 nan 8.290 nan 0.000 0.490 111 W N 0.805 122.092 121.300 -0.021 0.000 2.316 111 W HA 0.597 5.255 4.660 -0.003 0.000 0.321 111 W C 0.637 177.120 176.519 -0.061 0.000 1.203 111 W CA -0.323 56.997 57.345 -0.042 0.000 1.214 111 W CB 0.922 30.359 29.460 -0.038 0.000 1.169 111 W HN 0.049 nan 8.180 nan 0.000 0.561 112 D N 0.927 121.385 120.400 0.096 0.000 2.349 112 D HA -0.004 4.631 4.640 -0.007 0.000 0.224 112 D C 0.199 176.516 176.300 0.028 0.000 1.029 112 D CA 0.669 54.669 54.000 0.000 0.000 0.879 112 D CB 0.175 40.893 40.800 -0.137 0.000 0.906 112 D HN 0.225 nan 8.370 nan 0.000 0.528 113 S N -1.111 114.664 115.700 0.125 0.000 2.587 113 S HA 0.230 4.696 4.470 -0.007 0.000 0.269 113 S C -0.717 173.933 174.600 0.083 0.000 1.154 113 S CA -1.070 57.181 58.200 0.084 0.000 0.824 113 S CB 2.108 65.341 63.200 0.055 0.000 1.118 113 S HN -0.253 nan 8.310 nan 0.000 0.462 114 E N 2.508 122.711 120.200 0.005 0.000 2.493 114 E HA 0.133 4.479 4.350 -0.007 0.000 0.255 114 E C -1.353 175.087 176.600 -0.266 0.000 0.999 114 E CA -1.610 54.737 56.400 -0.088 0.000 0.934 114 E CB 0.463 30.148 29.700 -0.024 0.000 0.940 114 E HN 0.411 nan 8.360 nan 0.000 0.473 115 P HA -0.166 nan 4.420 nan 0.000 0.216 115 P C 0.672 177.413 177.300 -0.932 0.000 1.150 115 P CA 1.373 63.616 63.100 -1.428 0.000 0.843 115 P CB 0.053 30.548 31.700 -2.008 0.000 0.787 116 F N -0.798 118.992 119.950 -0.267 0.000 2.660 116 F HA 0.188 4.711 4.527 -0.006 0.000 0.302 116 F C 0.626 176.391 175.800 -0.057 0.000 1.103 116 F CA 0.286 58.210 58.000 -0.128 0.000 1.340 116 F CB -0.388 38.559 39.000 -0.088 0.000 1.048 116 F HN -0.265 nan 8.300 nan 0.000 0.551 117 T N 1.926 116.504 114.554 0.041 0.000 2.864 117 T HA 0.323 4.669 4.350 -0.007 0.000 0.310 117 T C -0.547 174.183 174.700 0.050 0.000 1.040 117 T CA -0.436 61.697 62.100 0.056 0.000 0.977 117 T CB 0.984 69.880 68.868 0.047 0.000 0.976 117 T HN -0.103 nan 8.240 nan 0.000 0.459 118 L N 6.078 127.337 121.223 0.060 0.000 2.462 118 L HA 0.491 4.826 4.340 -0.007 0.000 0.272 118 L C -0.250 176.664 176.870 0.073 0.000 1.166 118 L CA 0.251 55.130 54.840 0.064 0.000 0.880 118 L CB 0.243 42.322 42.059 0.034 0.000 1.142 118 L HN 0.501 nan 8.230 nan 0.000 0.473 119 V N 1.792 121.774 119.914 0.113 0.000 2.760 119 V HA 0.550 4.665 4.120 -0.007 0.000 0.309 119 V C -0.525 175.664 176.094 0.158 0.000 1.077 119 V CA -0.919 61.449 62.300 0.112 0.000 0.910 119 V CB 1.599 33.480 31.823 0.096 0.000 1.008 119 V HN 0.786 nan 8.190 nan 0.000 0.424 120 E N 3.728 123.994 120.200 0.109 0.000 2.167 120 E HA 0.536 4.882 4.350 -0.007 0.000 0.284 120 E C -0.653 176.029 176.600 0.137 0.000 1.016 120 E CA -0.664 55.802 56.400 0.111 0.000 0.817 120 E CB 0.903 30.636 29.700 0.054 0.000 1.080 120 E HN 0.731 nan 8.360 nan 0.000 0.397 121 R N 4.033 124.663 120.500 0.217 0.000 2.483 121 R HA 0.162 4.498 4.340 -0.007 0.000 0.303 121 R C -0.853 175.547 176.300 0.166 0.000 0.987 121 R CA -0.696 55.511 56.100 0.178 0.000 0.881 121 R CB 1.439 31.837 30.300 0.164 0.000 1.177 121 R HN 0.603 nan 8.270 nan 0.000 0.451 122 E N 1.019 121.270 120.200 0.086 0.000 2.513 122 E HA -0.202 4.143 4.350 -0.007 0.000 0.257 122 E C 0.477 177.095 176.600 0.031 0.000 1.098 122 E CA 1.160 57.594 56.400 0.056 0.000 0.752 122 E CB -1.416 28.323 29.700 0.066 0.000 1.324 122 E HN 1.212 nan 8.360 nan 0.000 0.403 123 G N -0.149 108.664 108.800 0.022 0.000 2.160 123 G HA2 -0.353 3.602 3.960 -0.007 0.000 0.251 123 G HA3 -0.353 3.602 3.960 -0.007 0.000 0.251 123 G C 0.057 174.930 174.900 -0.045 0.000 1.008 123 G CA 1.000 46.095 45.100 -0.008 0.000 0.724 123 G HN 0.201 nan 8.290 nan 0.000 0.514 124 K N -0.224 120.145 120.400 -0.052 0.000 2.376 124 K HA 0.670 4.986 4.320 -0.007 0.000 0.257 124 K C 0.241 176.709 176.600 -0.220 0.000 0.939 124 K CA -0.524 55.636 56.287 -0.212 0.000 0.809 124 K CB 1.307 33.611 32.500 -0.326 0.000 1.121 124 K HN 0.164 nan 8.250 nan 0.000 0.425 125 L N 4.831 125.901 121.223 -0.256 0.000 2.270 125 L HA 0.378 4.713 4.340 -0.007 0.000 0.286 125 L C -0.739 176.017 176.870 -0.189 0.000 1.059 125 L CA -0.758 53.990 54.840 -0.154 0.000 0.839 125 L CB -0.016 41.947 42.059 -0.159 0.000 1.221 125 L HN 0.486 nan 8.230 nan 0.000 0.431 126 Y N 1.955 122.263 120.300 0.014 0.000 2.320 126 Y HA 0.703 5.248 4.550 -0.008 0.000 0.334 126 Y C 0.869 176.835 175.900 0.109 0.000 1.055 126 Y CA -0.243 57.900 58.100 0.070 0.000 1.143 126 Y CB 2.039 40.551 38.460 0.087 0.000 1.193 126 Y HN 0.618 nan 8.280 nan 0.000 0.477 127 G N 2.370 111.371 108.800 0.335 0.000 2.386 127 G HA2 0.295 4.251 3.960 -0.007 0.000 0.302 127 G HA3 0.295 4.251 3.960 -0.007 0.000 0.302 127 G C -2.000 172.995 174.900 0.158 0.000 1.629 127 G CA -1.414 43.789 45.100 0.171 0.000 0.917 127 G HN 0.492 nan 8.290 nan 0.000 0.676 128 R N 0.524 120.952 120.500 -0.119 0.000 2.421 128 R HA 0.518 4.854 4.340 -0.007 0.000 0.305 128 R C 1.483 177.780 176.300 -0.005 0.000 1.039 128 R CA 1.620 57.656 56.100 -0.106 0.000 1.003 128 R CB 0.292 30.219 30.300 -0.622 0.000 0.959 128 R HN 2.361 nan 8.270 nan 0.000 0.427 129 G N 2.336 111.186 108.800 0.082 0.000 2.175 129 G HA2 -0.366 3.590 3.960 -0.007 0.000 0.244 129 G HA3 -0.366 3.590 3.960 -0.007 0.000 0.244 129 G C 0.954 175.901 174.900 0.078 0.000 0.982 129 G CA 0.750 45.911 45.100 0.102 0.000 0.641 129 G HN 0.778 nan 8.290 nan 0.000 0.527 130 S N -0.865 114.863 115.700 0.047 0.000 2.370 130 S HA -0.079 4.387 4.470 -0.007 0.000 0.226 130 S C 1.982 176.568 174.600 -0.023 0.000 1.033 130 S CA 2.518 60.702 58.200 -0.027 0.000 1.011 130 S CB -0.434 62.733 63.200 -0.056 0.000 0.852 130 S HN 0.802 nan 8.310 nan 0.000 0.457 131 T N 0.017 114.599 114.554 0.046 0.000 3.023 131 T HA 0.151 4.497 4.350 -0.007 0.000 0.249 131 T C -0.323 174.492 174.700 0.193 0.000 1.050 131 T CA 0.438 62.609 62.100 0.118 0.000 1.088 131 T CB -0.184 68.783 68.868 0.164 0.000 0.946 131 T HN 0.358 nan 8.240 nan 0.000 0.480 132 D N 1.332 121.846 120.400 0.190 0.000 2.412 132 D HA 0.306 4.942 4.640 -0.007 0.000 0.276 132 D C -0.962 175.416 176.300 0.130 0.000 1.196 132 D CA -0.321 53.819 54.000 0.234 0.000 0.905 132 D CB 0.634 41.664 40.800 0.383 0.000 1.081 132 D HN 0.090 nan 8.370 nan 0.000 0.502 133 D N 1.565 121.920 120.400 -0.075 0.000 2.785 133 D HA 0.151 4.787 4.640 -0.007 0.000 0.324 133 D C 0.902 177.187 176.300 -0.025 0.000 1.523 133 D CA -0.014 53.897 54.000 -0.148 0.000 0.789 133 D CB 0.479 40.920 40.800 -0.597 0.000 1.171 133 D HN 0.135 nan 8.370 nan 0.000 0.447 134 K N -0.712 119.731 120.400 0.072 0.000 2.137 134 K HA 0.123 4.439 4.320 -0.007 0.000 0.202 134 K C 2.017 178.674 176.600 0.095 0.000 1.052 134 K CA 0.826 57.244 56.287 0.218 0.000 0.961 134 K CB 0.158 32.839 32.500 0.301 0.000 0.741 134 K HN 0.158 nan 8.250 nan 0.000 0.452 135 G N 2.579 111.371 108.800 -0.013 0.000 2.459 135 G HA2 -0.204 3.752 3.960 -0.007 0.000 0.217 135 G HA3 -0.204 3.752 3.960 -0.007 0.000 0.217 135 G C -1.049 173.917 174.900 0.109 0.000 1.183 135 G CA 0.744 45.799 45.100 -0.074 0.000 0.776 135 G HN 0.215 nan 8.290 nan 0.000 0.552 136 P HA -0.035 nan 4.420 nan 0.000 0.215 136 P C 2.140 179.512 177.300 0.119 0.000 1.157 136 P CA 0.880 64.004 63.100 0.039 0.000 0.868 136 P CB -0.130 31.580 31.700 0.016 0.000 0.788 137 V N 0.060 120.117 119.914 0.238 0.000 2.427 137 V HA -0.228 3.888 4.120 -0.007 0.000 0.248 137 V C 2.459 178.751 176.094 0.329 0.000 1.051 137 V CA 2.140 64.699 62.300 0.430 0.000 1.048 137 V CB -1.764 30.317 31.823 0.429 0.000 0.666 137 V HN 0.097 nan 8.190 nan 0.000 0.456 138 A N 0.652 123.459 122.820 -0.022 0.000 1.933 138 A HA -0.069 4.247 4.320 -0.007 0.000 0.218 138 A C 2.437 180.014 177.584 -0.011 0.000 1.175 138 A CA 1.813 53.616 52.037 -0.390 0.000 0.628 138 A CB -1.189 17.358 19.000 -0.755 0.000 0.814 138 A HN 0.516 nan 8.150 nan 0.000 0.444 139 G N -1.325 107.523 108.800 0.081 0.000 2.440 139 G HA2 -0.282 3.674 3.960 -0.007 0.000 0.218 139 G HA3 -0.282 3.674 3.960 -0.007 0.000 0.218 139 G C 1.403 176.335 174.900 0.053 0.000 1.154 139 G CA 0.983 46.073 45.100 -0.017 0.000 0.767 139 G HN 0.682 nan 8.290 nan 0.000 0.552 140 W N 0.234 121.612 121.300 0.131 0.000 2.335 140 W HA -0.095 4.562 4.660 -0.006 0.000 0.311 140 W C 2.895 179.546 176.519 0.221 0.000 1.213 140 W CA 0.734 58.196 57.345 0.196 0.000 1.274 140 W CB -0.197 29.415 29.460 0.253 0.000 1.148 140 W HN 0.063 nan 8.180 nan 0.000 0.498 141 M N 0.116 119.973 119.600 0.428 0.000 2.086 141 M HA -0.191 4.285 4.480 -0.007 0.000 0.261 141 M C 1.602 178.026 176.300 0.207 0.000 1.067 141 M CA 1.545 57.021 55.300 0.293 0.000 1.116 141 M CB -1.902 30.830 32.600 0.219 0.000 1.348 141 M HN 0.044 nan 8.290 nan 0.000 0.407 142 N N 0.868 119.654 118.700 0.144 0.000 2.166 142 N HA -0.075 4.661 4.740 -0.007 0.000 0.186 142 N C 1.756 177.421 175.510 0.257 0.000 1.019 142 N CA 1.734 54.873 53.050 0.148 0.000 0.856 142 N CB -0.466 38.178 38.487 0.261 0.000 0.993 142 N HN 0.396 nan 8.380 nan 0.000 0.426 143 A N 1.044 124.012 122.820 0.247 0.000 1.930 143 A HA -0.000 4.315 4.320 -0.007 0.000 0.217 143 A C 2.369 180.167 177.584 0.356 0.000 1.175 143 A CA 0.771 52.959 52.037 0.253 0.000 0.627 143 A CB -0.616 18.528 19.000 0.240 0.000 0.815 143 A HN 0.190 nan 8.150 nan 0.000 0.443 144 L N -0.797 120.661 121.223 0.391 0.000 2.027 144 L HA -0.173 4.162 4.340 -0.007 0.000 0.206 144 L C 2.646 179.693 176.870 0.295 0.000 1.074 144 L CA 1.782 56.858 54.840 0.393 0.000 0.745 144 L CB -0.516 41.757 42.059 0.357 0.000 0.898 144 L HN 0.569 nan 8.230 nan 0.000 0.433 145 E N 0.612 120.936 120.200 0.206 0.000 2.150 145 E HA -0.220 4.126 4.350 -0.007 0.000 0.193 145 E C 2.166 178.788 176.600 0.037 0.000 0.985 145 E CA 1.006 57.475 56.400 0.115 0.000 0.814 145 E CB 0.074 29.823 29.700 0.083 0.000 0.752 145 E HN 0.461 nan 8.360 nan 0.000 0.466 146 A N 0.034 122.897 122.820 0.072 0.000 1.969 146 A HA -0.154 4.162 4.320 -0.007 0.000 0.218 146 A C 1.715 179.177 177.584 -0.203 0.000 1.169 146 A CA 0.985 52.962 52.037 -0.100 0.000 0.635 146 A CB -0.670 18.380 19.000 0.084 0.000 0.810 146 A HN 0.371 nan 8.150 nan 0.000 0.445 147 Y N 0.174 120.461 120.300 -0.022 0.000 2.145 147 Y HA -0.235 4.311 4.550 -0.007 0.000 0.286 147 Y C 2.822 178.682 175.900 -0.067 0.000 1.145 147 Y CA 2.092 60.180 58.100 -0.021 0.000 1.148 147 Y CB -0.408 38.072 38.460 0.035 0.000 0.981 147 Y HN 0.401 nan 8.280 nan 0.000 0.507 148 Q N -0.251 119.611 119.800 0.104 0.000 2.084 148 Q HA -0.169 4.167 4.340 -0.007 0.000 0.202 148 Q C 1.874 177.833 176.000 -0.069 0.000 0.978 148 Q CA 1.085 56.905 55.803 0.028 0.000 0.844 148 Q CB -0.116 28.645 28.738 0.038 0.000 0.898 148 Q HN 0.182 nan 8.270 nan 0.000 0.426 149 K N 0.393 120.672 120.400 -0.203 0.000 2.504 149 K HA -0.036 4.279 4.320 -0.007 0.000 0.195 149 K C 1.559 177.959 176.600 -0.334 0.000 1.036 149 K CA 1.010 57.099 56.287 -0.329 0.000 0.984 149 K CB -0.035 32.066 32.500 -0.664 0.000 0.788 149 K HN 0.357 nan 8.250 nan 0.000 0.488 150 T N -3.717 110.685 114.554 -0.254 0.000 3.174 150 T HA 0.284 4.630 4.350 -0.007 0.000 0.269 150 T C 0.932 175.599 174.700 -0.055 0.000 1.017 150 T CA 0.204 62.218 62.100 -0.142 0.000 0.899 150 T CB 0.273 69.054 68.868 -0.145 0.000 1.077 150 T HN 0.204 nan 8.240 nan 0.000 0.552 151 G N 1.392 110.169 108.800 -0.039 0.000 2.246 151 G HA2 -0.221 3.734 3.960 -0.007 0.000 0.273 151 G HA3 -0.221 3.734 3.960 -0.007 0.000 0.273 151 G C -0.364 174.548 174.900 0.020 0.000 1.055 151 G CA 0.109 45.206 45.100 -0.005 0.000 0.851 151 G HN 0.708 nan 8.290 nan 0.000 0.500 152 Q N -0.804 119.026 119.800 0.050 0.000 2.359 152 Q HA 0.524 4.860 4.340 -0.007 0.000 0.275 152 Q C -0.063 175.993 176.000 0.094 0.000 1.082 152 Q CA -0.880 54.981 55.803 0.096 0.000 0.849 152 Q CB 1.715 30.562 28.738 0.181 0.000 1.377 152 Q HN 0.423 nan 8.270 nan 0.000 0.452 153 E N 1.144 121.379 120.200 0.058 0.000 2.331 153 E HA 0.190 4.536 4.350 -0.007 0.000 0.272 153 E C -0.465 176.081 176.600 -0.090 0.000 1.036 153 E CA -0.262 56.139 56.400 0.001 0.000 0.864 153 E CB 0.881 30.571 29.700 -0.017 0.000 1.035 153 E HN 0.398 nan 8.360 nan 0.000 0.408 154 I N 4.956 125.436 120.570 -0.150 0.000 2.598 154 I HA -0.037 4.129 4.170 -0.007 0.000 0.284 154 I C -1.495 174.433 176.117 -0.316 0.000 1.140 154 I CA -1.284 59.793 61.300 -0.371 0.000 1.420 154 I CB 0.363 38.257 38.000 -0.177 0.000 1.387 154 I HN 0.334 nan 8.210 nan 0.000 0.553 155 P HA -0.041 nan 4.420 nan 0.000 0.233 155 P C -0.065 177.131 177.300 -0.173 0.000 1.167 155 P CA 0.671 63.630 63.100 -0.234 0.000 0.770 155 P CB 0.047 31.625 31.700 -0.204 0.000 0.837 156 V N -4.569 115.242 119.914 -0.172 0.000 3.102 156 V HA 0.584 4.700 4.120 -0.007 0.000 0.312 156 V C -0.661 175.366 176.094 -0.112 0.000 1.135 156 V CA -1.480 60.744 62.300 -0.126 0.000 1.022 156 V CB 1.634 33.384 31.823 -0.123 0.000 1.056 156 V HN -0.308 nan 8.190 nan 0.000 0.436 157 N N 1.194 119.834 118.700 -0.100 0.000 2.513 157 N HA 0.725 5.461 4.740 -0.007 0.000 0.274 157 N C -0.906 174.516 175.510 -0.147 0.000 1.189 157 N CA -0.177 52.809 53.050 -0.107 0.000 0.975 157 N CB 0.912 39.335 38.487 -0.106 0.000 1.157 157 N HN 0.732 nan 8.380 nan 0.000 0.465 158 L N 1.383 122.500 121.223 -0.177 0.000 2.362 158 L HA 0.533 4.869 4.340 -0.007 0.000 0.275 158 L C -0.181 176.491 176.870 -0.331 0.000 0.998 158 L CA -0.820 53.822 54.840 -0.330 0.000 0.820 158 L CB 1.478 43.244 42.059 -0.489 0.000 1.270 158 L HN 0.206 nan 8.230 nan 0.000 0.415 159 R N 3.058 123.338 120.500 -0.367 0.000 2.320 159 R HA 0.427 4.763 4.340 -0.007 0.000 0.319 159 R C -1.231 175.006 176.300 -0.105 0.000 0.969 159 R CA -0.508 55.464 56.100 -0.214 0.000 0.857 159 R CB 0.935 31.016 30.300 -0.365 0.000 1.160 159 R HN 0.314 nan 8.270 nan 0.000 0.491 160 F N 1.165 121.213 119.950 0.163 0.000 2.427 160 F HA 0.216 4.739 4.527 -0.007 0.000 0.352 160 F C 1.045 176.963 175.800 0.196 0.000 1.100 160 F CA -0.471 57.593 58.000 0.107 0.000 1.191 160 F CB 1.001 40.029 39.000 0.047 0.000 1.128 160 F HN 0.296 nan 8.300 nan 0.000 0.533 161 C N 7.407 126.940 119.300 0.388 0.000 2.521 161 C HA 0.639 5.095 4.460 -0.007 0.000 0.291 161 C C -0.715 174.454 174.990 0.298 0.000 1.074 161 C CA -0.828 58.435 59.018 0.408 0.000 1.495 161 C CB -1.400 26.792 27.740 0.754 0.000 1.862 161 C HN 0.750 nan 8.230 nan 0.000 0.418 162 L N 5.899 127.212 121.223 0.150 0.000 2.307 162 L HA 0.634 4.970 4.340 -0.007 0.000 0.284 162 L C 0.189 177.077 176.870 0.030 0.000 1.023 162 L CA -0.153 54.700 54.840 0.021 0.000 0.810 162 L CB 1.527 43.586 42.059 0.001 0.000 1.231 162 L HN 0.729 nan 8.230 nan 0.000 0.423 163 E N 1.261 121.470 120.200 0.014 0.000 2.281 163 E HA 0.678 5.023 4.350 -0.007 0.000 0.257 163 E C 0.207 176.833 176.600 0.045 0.000 0.971 163 E CA -0.844 55.594 56.400 0.063 0.000 0.839 163 E CB 1.920 31.713 29.700 0.155 0.000 1.238 163 E HN 0.552 nan 8.360 nan 0.000 0.412 164 G N 0.323 109.145 108.800 0.036 0.000 3.839 164 G HA2 0.176 4.131 3.960 -0.007 0.000 0.286 164 G HA3 0.176 4.131 3.960 -0.007 0.000 0.286 164 G C 0.160 175.070 174.900 0.016 0.000 1.005 164 G CA -0.257 44.856 45.100 0.023 0.000 0.824 164 G HN 0.332 nan 8.290 nan 0.000 0.489 165 M N 0.394 120.005 119.600 0.018 0.000 2.504 165 M HA 0.271 4.747 4.480 -0.007 0.000 0.370 165 M C 1.326 177.596 176.300 -0.051 0.000 1.110 165 M CA -0.239 55.055 55.300 -0.010 0.000 0.938 165 M CB 0.805 33.403 32.600 -0.002 0.000 1.460 165 M HN 0.182 nan 8.290 nan 0.000 0.535 166 E N 1.704 121.853 120.200 -0.085 0.000 2.110 166 E HA -0.157 4.189 4.350 -0.007 0.000 0.193 166 E C 0.875 177.317 176.600 -0.263 0.000 0.988 166 E CA 1.257 57.537 56.400 -0.199 0.000 0.804 166 E CB 0.449 29.916 29.700 -0.388 0.000 0.745 166 E HN 0.423 nan 8.360 nan 0.000 0.458 167 E N -0.240 119.819 120.200 -0.235 0.000 2.511 167 E HA 0.007 4.353 4.350 -0.007 0.000 0.196 167 E C 0.897 177.419 176.600 -0.130 0.000 1.066 167 E CA 0.244 56.541 56.400 -0.172 0.000 0.871 167 E CB 0.337 29.951 29.700 -0.142 0.000 0.863 167 E HN 0.031 nan 8.360 nan 0.000 0.520 168 S N -0.980 114.657 115.700 -0.105 0.000 2.730 168 S HA 0.347 4.812 4.470 -0.007 0.000 0.244 168 S C 1.101 175.722 174.600 0.035 0.000 1.022 168 S CA 0.262 58.464 58.200 0.002 0.000 1.014 168 S CB 1.426 64.630 63.200 0.007 0.000 0.963 168 S HN 0.391 nan 8.310 nan 0.000 0.540 169 G N 1.270 109.955 108.800 -0.191 0.000 2.192 169 G HA2 -0.225 3.731 3.960 -0.007 0.000 0.193 169 G HA3 -0.225 3.731 3.960 -0.007 0.000 0.193 169 G C 0.295 175.141 174.900 -0.091 0.000 0.999 169 G CA -0.208 44.767 45.100 -0.208 0.000 0.659 169 G HN 0.702 nan 8.290 nan 0.000 0.503 170 S N -0.274 115.388 115.700 -0.063 0.000 3.749 170 S HA -0.208 4.258 4.470 -0.007 0.000 0.348 170 S C 0.320 174.911 174.600 -0.015 0.000 1.045 170 S CA 1.503 59.685 58.200 -0.029 0.000 1.051 170 S CB -1.078 62.095 63.200 -0.046 0.000 0.898 170 S HN 1.194 nan 8.310 nan 0.000 0.472 171 E N 0.340 120.539 120.200 -0.001 0.000 2.558 171 E HA 0.278 4.624 4.350 -0.007 0.000 0.255 171 E C 1.369 177.970 176.600 0.001 0.000 0.968 171 E CA 1.236 57.639 56.400 0.005 0.000 0.939 171 E CB -0.229 29.477 29.700 0.010 0.000 0.921 171 E HN 0.766 nan 8.360 nan 0.000 0.477 172 G N 3.453 112.253 108.800 -0.000 0.000 2.179 172 G HA2 -0.317 3.639 3.960 -0.007 0.000 0.260 172 G HA3 -0.317 3.639 3.960 -0.007 0.000 0.260 172 G C 0.580 175.478 174.900 -0.003 0.000 0.977 172 G CA 0.412 45.513 45.100 0.002 0.000 0.641 172 G HN 0.546 nan 8.290 nan 0.000 0.533 173 L N 0.950 122.162 121.223 -0.019 0.000 2.068 173 L HA 0.262 4.598 4.340 -0.007 0.000 0.204 173 L C 2.266 179.070 176.870 -0.110 0.000 1.076 173 L CA 2.728 57.539 54.840 -0.049 0.000 0.753 173 L CB -0.502 41.529 42.059 -0.047 0.000 0.910 173 L HN 0.140 nan 8.230 nan 0.000 0.439 174 D N -0.232 120.109 120.400 -0.097 0.000 2.133 174 D HA -0.256 4.379 4.640 -0.007 0.000 0.195 174 D C 2.039 178.395 176.300 0.094 0.000 0.997 174 D CA 1.552 55.517 54.000 -0.058 0.000 0.840 174 D CB -0.007 40.816 40.800 0.039 0.000 0.947 174 D HN 0.561 nan 8.370 nan 0.000 0.452 175 E N -0.089 120.160 120.200 0.082 0.000 2.047 175 E HA -0.164 4.182 4.350 -0.007 0.000 0.191 175 E C 2.136 178.792 176.600 0.093 0.000 0.987 175 E CA 0.459 56.923 56.400 0.106 0.000 0.799 175 E CB -0.126 29.605 29.700 0.052 0.000 0.752 175 E HN 0.119 nan 8.360 nan 0.000 0.449 176 L N 1.141 122.391 121.223 0.045 0.000 2.079 176 L HA -0.147 4.189 4.340 -0.007 0.000 0.210 176 L C 2.085 179.006 176.870 0.084 0.000 1.081 176 L CA 1.491 56.367 54.840 0.059 0.000 0.752 176 L CB -0.271 41.815 42.059 0.045 0.000 0.896 176 L HN 0.242 nan 8.230 nan 0.000 0.433 177 I N -1.705 118.836 120.570 -0.049 0.000 2.202 177 I HA -0.276 3.889 4.170 -0.007 0.000 0.242 177 I C 2.138 178.132 176.117 -0.204 0.000 1.091 177 I CA 1.225 62.378 61.300 -0.244 0.000 1.368 177 I CB -0.374 37.171 38.000 -0.758 0.000 1.058 177 I HN 0.135 nan 8.210 nan 0.000 0.410 178 F N 1.072 120.971 119.950 -0.085 0.000 2.134 178 F HA -0.203 4.320 4.527 -0.007 0.000 0.299 178 F C 2.637 178.450 175.800 0.021 0.000 1.097 178 F CA 1.353 59.329 58.000 -0.041 0.000 1.264 178 F CB -0.944 38.024 39.000 -0.053 0.000 1.001 178 F HN 0.002 nan 8.300 nan 0.000 0.479 179 A N -0.644 122.298 122.820 0.203 0.000 1.917 179 A HA -0.220 4.095 4.320 -0.007 0.000 0.219 179 A C 1.986 179.667 177.584 0.162 0.000 1.182 179 A CA 1.701 53.827 52.037 0.149 0.000 0.633 179 A CB -0.537 18.530 19.000 0.112 0.000 0.819 179 A HN 0.379 nan 8.150 nan 0.000 0.448 180 Q N -0.631 119.300 119.800 0.218 0.000 2.247 180 Q HA 0.007 4.342 4.340 -0.007 0.000 0.204 180 Q C 1.598 177.830 176.000 0.387 0.000 0.872 180 Q CA 0.659 56.642 55.803 0.300 0.000 0.951 180 Q CB 0.264 29.230 28.738 0.380 0.000 1.099 180 Q HN 0.954 nan 8.270 nan 0.000 0.501 181 K N 0.301 120.858 120.400 0.262 0.000 2.152 181 K HA -0.147 4.169 4.320 -0.007 0.000 0.206 181 K C 0.166 176.875 176.600 0.182 0.000 1.048 181 K CA 1.435 57.842 56.287 0.200 0.000 0.933 181 K CB 0.189 32.737 32.500 0.079 0.000 0.721 181 K HN -0.049 nan 8.250 nan 0.000 0.447 182 D N 0.276 120.764 120.400 0.146 0.000 2.462 182 D HA 0.170 4.806 4.640 -0.007 0.000 0.221 182 D C 0.374 176.724 176.300 0.084 0.000 1.173 182 D CA 0.042 54.100 54.000 0.096 0.000 0.831 182 D CB 0.887 41.731 40.800 0.073 0.000 1.001 182 D HN 0.288 nan 8.370 nan 0.000 0.499 183 K N -0.675 119.795 120.400 0.117 0.000 3.248 183 K HA 0.160 4.475 4.320 -0.007 0.000 0.255 183 K C 1.323 177.958 176.600 0.058 0.000 1.395 183 K CA -0.514 55.825 56.287 0.087 0.000 1.139 183 K CB -0.017 32.547 32.500 0.105 0.000 2.091 183 K HN -0.167 nan 8.250 nan 0.000 0.408 184 F N 1.413 121.309 119.950 -0.090 0.000 2.126 184 F HA -0.111 4.412 4.527 -0.007 0.000 0.299 184 F C 1.381 176.975 175.800 -0.342 0.000 1.096 184 F CA 1.646 59.476 58.000 -0.283 0.000 1.255 184 F CB 0.062 38.770 39.000 -0.487 0.000 0.997 184 F HN 0.058 nan 8.300 nan 0.000 0.479 185 F N 0.917 120.917 119.950 0.084 0.000 2.732 185 F HA 0.127 4.650 4.527 -0.007 0.000 0.303 185 F C 1.958 177.722 175.800 -0.061 0.000 1.110 185 F CA 0.216 58.219 58.000 0.005 0.000 1.355 185 F CB -0.721 38.355 39.000 0.128 0.000 1.081 185 F HN 0.004 nan 8.300 nan 0.000 0.565 186 K N -0.359 120.063 120.400 0.036 0.000 2.097 186 K HA -0.108 4.208 4.320 -0.007 0.000 0.205 186 K C 0.753 177.332 176.600 -0.035 0.000 1.050 186 K CA 1.796 58.092 56.287 0.015 0.000 0.938 186 K CB -0.233 32.269 32.500 0.003 0.000 0.718 186 K HN 0.060 nan 8.250 nan 0.000 0.442 187 D N 1.264 121.610 120.400 -0.090 0.000 2.340 187 D HA 0.035 4.671 4.640 -0.007 0.000 0.220 187 D C -0.118 176.114 176.300 -0.114 0.000 1.039 187 D CA 0.111 54.048 54.000 -0.105 0.000 0.866 187 D CB 0.300 41.023 40.800 -0.129 0.000 0.913 187 D HN -0.013 nan 8.370 nan 0.000 0.523 188 V N 2.323 122.183 119.914 -0.090 0.000 2.540 188 V HA -0.063 4.053 4.120 -0.007 0.000 0.297 188 V C 1.205 177.202 176.094 -0.162 0.000 1.024 188 V CA 0.623 62.867 62.300 -0.093 0.000 1.105 188 V CB 1.179 33.007 31.823 0.007 0.000 0.938 188 V HN 0.039 nan 8.190 nan 0.000 0.482 189 D N 2.934 123.183 120.400 -0.252 0.000 2.380 189 D HA 0.123 4.759 4.640 -0.007 0.000 0.212 189 D C -0.392 175.383 176.300 -0.874 0.000 1.021 189 D CA 0.988 54.654 54.000 -0.557 0.000 0.884 189 D CB 0.662 41.069 40.800 -0.654 0.000 1.001 189 D HN 0.584 nan 8.370 nan 0.000 0.506 190 Y N -0.397 119.779 120.300 -0.207 0.000 2.544 190 Y HA 0.376 4.922 4.550 -0.007 0.000 0.342 190 Y C -0.519 175.241 175.900 -0.233 0.000 1.062 190 Y CA -1.088 56.795 58.100 -0.362 0.000 1.023 190 Y CB 1.934 40.028 38.460 -0.611 0.000 1.308 190 Y HN -0.422 nan 8.280 nan 0.000 0.457 191 V N 2.005 121.897 119.914 -0.037 0.000 2.417 191 V HA 0.494 4.610 4.120 -0.007 0.000 0.291 191 V C -0.637 175.496 176.094 0.064 0.000 1.024 191 V CA -0.730 61.508 62.300 -0.104 0.000 0.861 191 V CB 1.462 33.098 31.823 -0.312 0.000 0.985 191 V HN 0.929 nan 8.190 nan 0.000 0.436 192 C N 7.033 126.331 119.300 -0.004 0.000 2.408 192 C HA 0.769 5.225 4.460 -0.007 0.000 0.321 192 C C -0.493 174.504 174.990 0.012 0.000 1.245 192 C CA -0.438 58.596 59.018 0.028 0.000 1.523 192 C CB 0.118 27.878 27.740 0.033 0.000 2.178 192 C HN 0.849 nan 8.230 nan 0.000 0.488 193 I N 4.456 125.071 120.570 0.074 0.000 2.466 193 I HA 0.326 4.492 4.170 -0.007 0.000 0.289 193 I C -0.085 176.143 176.117 0.184 0.000 1.026 193 I CA 0.063 61.462 61.300 0.164 0.000 1.078 193 I CB 1.965 40.034 38.000 0.116 0.000 1.249 193 I HN 0.573 nan 8.210 nan 0.000 0.429 194 S N 4.233 120.113 115.700 0.301 0.000 2.528 194 S HA 0.361 4.827 4.470 -0.007 0.000 0.303 194 S C -0.556 174.090 174.600 0.077 0.000 1.123 194 S CA -0.244 58.027 58.200 0.119 0.000 1.138 194 S CB -0.028 63.170 63.200 -0.003 0.000 0.984 194 S HN 0.669 nan 8.310 nan 0.000 0.474 195 D N 3.681 124.076 120.400 -0.009 0.000 3.404 195 D HA 0.206 4.841 4.640 -0.007 0.000 0.329 195 D C -0.469 175.687 176.300 -0.240 0.000 1.421 195 D CA -0.237 53.743 54.000 -0.033 0.000 0.742 195 D CB -0.084 40.798 40.800 0.136 0.000 1.290 195 D HN 0.636 nan 8.370 nan 0.000 0.600 196 N N -1.310 117.074 118.700 -0.527 0.000 3.449 196 N HA 0.323 5.059 4.740 -0.007 0.000 0.312 196 N C -1.295 173.519 175.510 -1.160 0.000 1.582 196 N CA -0.454 52.045 53.050 -0.919 0.000 0.850 196 N CB 0.903 39.216 38.487 -0.290 0.000 1.822 196 N HN -0.077 nan 8.380 nan 0.000 0.577 197 Y N -1.949 118.419 120.300 0.113 0.000 2.524 197 Y HA 0.488 5.034 4.550 -0.006 0.000 0.347 197 Y C -0.600 175.455 175.900 0.259 0.000 1.005 197 Y CA -1.021 57.169 58.100 0.149 0.000 1.025 197 Y CB 0.840 39.359 38.460 0.099 0.000 1.275 197 Y HN 0.396 nan 8.280 nan 0.000 0.460 198 W N 3.170 124.528 121.300 0.098 0.000 2.231 198 W HA 0.047 4.702 4.660 -0.008 0.000 0.341 198 W C 1.431 178.022 176.519 0.119 0.000 1.298 198 W CA -0.706 56.668 57.345 0.048 0.000 1.266 198 W CB 0.115 29.573 29.460 -0.002 0.000 1.172 198 W HN 0.671 nan 8.180 nan 0.000 0.568 199 L N 3.109 124.511 121.223 0.299 0.000 2.093 199 L HA 0.149 4.484 4.340 -0.007 0.000 0.208 199 L C 1.095 178.190 176.870 0.374 0.000 1.085 199 L CA 2.311 57.305 54.840 0.257 0.000 0.755 199 L CB -0.888 41.268 42.059 0.162 0.000 0.904 199 L HN 0.380 nan 8.230 nan 0.000 0.435 200 G N -1.981 107.044 108.800 0.376 0.000 3.176 200 G HA2 0.310 4.266 3.960 -0.007 0.000 0.272 200 G HA3 0.310 4.266 3.960 -0.007 0.000 0.272 200 G C -0.222 174.895 174.900 0.361 0.000 1.349 200 G CA -0.422 44.899 45.100 0.368 0.000 0.953 200 G HN -0.029 nan 8.290 nan 0.000 0.559 201 K N -0.585 119.978 120.400 0.272 0.000 2.358 201 K HA 0.156 4.472 4.320 -0.007 0.000 0.197 201 K C 1.076 177.848 176.600 0.287 0.000 1.025 201 K CA 0.107 56.543 56.287 0.249 0.000 1.104 201 K CB 0.457 33.037 32.500 0.133 0.000 0.855 201 K HN 0.382 nan 8.250 nan 0.000 0.531 202 N N 0.445 119.298 118.700 0.256 0.000 2.571 202 N HA 0.025 4.761 4.740 -0.007 0.000 0.195 202 N C -0.258 175.317 175.510 0.108 0.000 1.040 202 N CA 0.273 53.433 53.050 0.183 0.000 0.890 202 N CB 0.566 39.116 38.487 0.105 0.000 1.233 202 N HN -0.122 nan 8.380 nan 0.000 0.435 203 K N 1.667 122.032 120.400 -0.057 0.000 2.164 203 K HA 0.383 4.698 4.320 -0.007 0.000 0.258 203 K C -2.601 173.401 176.600 -0.998 0.000 0.951 203 K CA -2.044 54.035 56.287 -0.348 0.000 0.844 203 K CB 1.826 34.208 32.500 -0.196 0.000 1.099 203 K HN -0.035 nan 8.250 nan 0.000 0.435 204 P HA 0.088 nan 4.420 nan 0.000 0.271 204 P C -0.479 176.249 177.300 -0.953 0.000 1.244 204 P CA -0.420 61.501 63.100 -1.965 0.000 0.793 204 P CB 0.575 31.500 31.700 -1.293 0.000 0.984 205 C N 0.246 119.092 119.300 -0.758 0.000 2.971 205 C HA 0.652 5.108 4.460 -0.007 0.000 0.310 205 C C 0.111 174.977 174.990 -0.207 0.000 1.285 205 C CA -0.480 58.334 59.018 -0.341 0.000 1.593 205 C CB 1.317 28.931 27.740 -0.211 0.000 2.076 205 C HN 0.422 nan 8.230 nan 0.000 0.472 206 I N 1.334 121.845 120.570 -0.099 0.000 2.466 206 I HA 0.343 4.509 4.170 -0.007 0.000 0.289 206 I C -0.276 175.876 176.117 0.059 0.000 1.026 206 I CA 0.129 61.417 61.300 -0.021 0.000 1.078 206 I CB 1.979 40.003 38.000 0.041 0.000 1.249 206 I HN 0.577 nan 8.210 nan 0.000 0.429 207 T N 5.221 119.815 114.554 0.067 0.000 2.767 207 T HA 0.264 4.610 4.350 -0.007 0.000 0.284 207 T C 0.224 175.088 174.700 0.273 0.000 0.973 207 T CA -0.116 62.014 62.100 0.050 0.000 0.996 207 T CB 0.588 69.448 68.868 -0.015 0.000 0.927 207 T HN 0.588 nan 8.240 nan 0.000 0.456 208 Y N 0.685 120.985 120.300 0.000 0.000 2.481 208 Y HA 0.691 5.236 4.550 -0.007 0.000 0.247 208 Y C 0.527 175.982 175.900 -0.741 0.000 1.151 208 Y CA -0.860 57.170 58.100 -0.117 0.000 1.238 208 Y CB 0.485 38.873 38.460 -0.119 0.000 1.179 208 Y HN 0.664 nan 8.280 nan 0.000 0.524 209 G N 1.072 109.385 108.800 -0.813 0.000 2.733 209 G HA2 0.626 4.582 3.960 -0.007 0.000 0.297 209 G HA3 0.626 4.582 3.960 -0.007 0.000 0.297 209 G C -2.190 172.625 174.900 -0.141 0.000 1.422 209 G CA -0.928 43.743 45.100 -0.716 0.000 0.942 209 G HN 0.145 nan 8.290 nan 0.000 0.510 210 L N 0.568 121.901 121.223 0.184 0.000 2.409 210 L HA 0.584 4.919 4.340 -0.007 0.000 0.262 210 L C 0.409 177.360 176.870 0.135 0.000 0.992 210 L CA -1.052 53.905 54.840 0.195 0.000 0.817 210 L CB 2.755 45.005 42.059 0.319 0.000 1.350 210 L HN 0.486 nan 8.230 nan 0.000 0.411 211 R N -0.028 120.528 120.500 0.093 0.000 2.707 211 R HA 0.452 4.788 4.340 -0.007 0.000 0.270 211 R C 0.308 176.675 176.300 0.112 0.000 1.083 211 R CA 0.069 56.229 56.100 0.099 0.000 1.182 211 R CB 0.634 30.996 30.300 0.104 0.000 1.084 211 R HN 0.810 nan 8.270 nan 0.000 0.528 212 G N 0.353 109.217 108.800 0.107 0.000 2.531 212 G HA2 0.573 4.529 3.960 -0.007 0.000 0.313 212 G HA3 0.573 4.529 3.960 -0.007 0.000 0.313 212 G C -1.092 173.871 174.900 0.104 0.000 1.238 212 G CA -0.578 44.582 45.100 0.099 0.000 0.994 212 G HN 0.528 nan 8.290 nan 0.000 0.493 213 I N -1.092 119.535 120.570 0.096 0.000 2.610 213 I HA 0.418 4.584 4.170 -0.007 0.000 0.289 213 I C -1.287 174.881 176.117 0.086 0.000 1.163 213 I CA -0.636 60.733 61.300 0.114 0.000 1.044 213 I CB 1.453 39.534 38.000 0.134 0.000 1.251 213 I HN 0.444 nan 8.210 nan 0.000 0.424 214 C N 6.815 126.147 119.300 0.053 0.000 2.281 214 C HA 0.446 4.902 4.460 -0.007 0.000 0.323 214 C C -0.598 174.193 174.990 -0.332 0.000 1.270 214 C CA -0.460 58.463 59.018 -0.159 0.000 1.559 214 C CB 0.409 28.089 27.740 -0.099 0.000 2.239 214 C HN 0.655 nan 8.230 nan 0.000 0.488 215 Y N 2.875 122.847 120.300 -0.548 0.000 2.331 215 Y HA 0.676 5.222 4.550 -0.007 0.000 0.338 215 Y C -0.594 174.743 175.900 -0.939 0.000 0.992 215 Y CA -0.278 57.479 58.100 -0.572 0.000 1.121 215 Y CB 0.518 38.750 38.460 -0.380 0.000 1.184 215 Y HN 0.632 nan 8.280 nan 0.000 0.469 216 F N 4.941 124.308 119.950 -0.972 0.000 2.561 216 F HA 0.569 5.091 4.527 -0.007 0.000 0.321 216 F C -1.290 173.914 175.800 -0.994 0.000 1.065 216 F CA -1.025 56.437 58.000 -0.897 0.000 0.934 216 F CB 1.439 39.672 39.000 -1.277 0.000 1.215 216 F HN 0.244 nan 8.300 nan 0.000 0.471 217 F N 3.000 122.771 119.950 -0.299 0.000 2.499 217 F HA 0.522 5.045 4.527 -0.006 0.000 0.333 217 F C -0.456 175.167 175.800 -0.295 0.000 1.138 217 F CA -0.697 57.073 58.000 -0.384 0.000 0.945 217 F CB 1.287 39.735 39.000 -0.919 0.000 1.181 217 F HN 0.138 nan 8.300 nan 0.000 0.435 218 I N 2.887 123.508 120.570 0.084 0.000 2.306 218 I HA 0.253 4.419 4.170 -0.007 0.000 0.288 218 I C -0.247 175.899 176.117 0.049 0.000 1.036 218 I CA -0.361 60.978 61.300 0.064 0.000 1.221 218 I CB 1.170 39.268 38.000 0.164 0.000 1.385 218 I HN 0.609 nan 8.210 nan 0.000 0.472 219 E N 6.606 126.789 120.200 -0.029 0.000 2.156 219 E HA 0.543 4.889 4.350 -0.007 0.000 0.279 219 E C -1.495 175.092 176.600 -0.022 0.000 0.965 219 E CA -0.593 55.819 56.400 0.021 0.000 0.789 219 E CB 1.580 31.328 29.700 0.080 0.000 1.098 219 E HN 0.382 nan 8.360 nan 0.000 0.397 220 V N 4.691 124.638 119.914 0.055 0.000 2.525 220 V HA 0.323 4.439 4.120 -0.007 0.000 0.299 220 V C -0.529 175.618 176.094 0.088 0.000 1.034 220 V CA -0.790 61.560 62.300 0.083 0.000 0.863 220 V CB 1.523 33.433 31.823 0.144 0.000 0.999 220 V HN 0.758 nan 8.190 nan 0.000 0.423 221 E N 3.107 123.357 120.200 0.083 0.000 2.199 221 E HA 0.498 4.844 4.350 -0.007 0.000 0.269 221 E C 0.274 176.929 176.600 0.091 0.000 0.899 221 E CA -0.495 55.950 56.400 0.075 0.000 0.772 221 E CB 1.940 31.672 29.700 0.054 0.000 1.155 221 E HN 0.893 nan 8.360 nan 0.000 0.408 222 C N 1.751 121.098 119.300 0.077 0.000 3.724 222 C HA 0.533 4.989 4.460 -0.007 0.000 0.327 222 C C 0.152 175.170 174.990 0.047 0.000 1.490 222 C CA 0.439 59.506 59.018 0.082 0.000 1.825 222 C CB -0.967 26.833 27.740 0.099 0.000 2.613 222 C HN 0.548 nan 8.230 nan 0.000 0.692 223 S N 0.422 116.136 115.700 0.023 0.000 2.615 223 S HA 0.444 4.909 4.470 -0.007 0.000 0.268 223 S C -0.683 173.913 174.600 -0.007 0.000 1.146 223 S CA 0.407 58.602 58.200 -0.009 0.000 0.818 223 S CB 0.824 63.986 63.200 -0.063 0.000 1.111 223 S HN 0.372 nan 8.310 nan 0.000 0.465 224 D N -0.116 120.274 120.400 -0.017 0.000 2.349 224 D HA 0.195 4.831 4.640 -0.007 0.000 0.214 224 D C 0.306 176.598 176.300 -0.013 0.000 1.063 224 D CA 0.137 54.132 54.000 -0.007 0.000 0.847 224 D CB -0.042 40.758 40.800 -0.001 0.000 0.933 224 D HN 0.760 nan 8.370 nan 0.000 0.513 225 K N -0.253 120.127 120.400 -0.034 0.000 2.527 225 K HA 0.358 4.674 4.320 -0.007 0.000 0.260 225 K C -1.376 175.192 176.600 -0.052 0.000 0.937 225 K CA -0.787 55.480 56.287 -0.033 0.000 0.826 225 K CB 1.459 33.942 32.500 -0.028 0.000 1.359 225 K HN -0.354 nan 8.250 nan 0.000 0.434 226 D N 1.756 122.139 120.400 -0.028 0.000 2.423 226 D HA 0.196 4.832 4.640 -0.007 0.000 0.238 226 D C -0.209 176.057 176.300 -0.056 0.000 1.142 226 D CA 0.248 54.230 54.000 -0.029 0.000 0.884 226 D CB 0.543 41.341 40.800 -0.003 0.000 1.199 226 D HN 0.343 nan 8.370 nan 0.000 0.438 227 L N 1.595 122.778 121.223 -0.067 0.000 2.365 227 L HA 0.228 4.564 4.340 -0.007 0.000 0.273 227 L C 0.434 177.369 176.870 0.109 0.000 1.000 227 L CA -1.038 53.759 54.840 -0.073 0.000 0.819 227 L CB 1.788 43.650 42.059 -0.328 0.000 1.284 227 L HN 0.370 nan 8.230 nan 0.000 0.418 228 H N 1.908 121.075 119.070 0.161 0.000 3.107 228 H HA -0.029 4.523 4.556 -0.007 0.000 0.301 228 H C 0.923 176.362 175.328 0.185 0.000 0.981 228 H CA 0.659 56.796 56.048 0.148 0.000 1.443 228 H CB 1.364 31.211 29.762 0.142 0.000 1.479 228 H HN 0.800 nan 8.280 nan 0.000 0.564 229 S N 2.256 118.006 115.700 0.084 0.000 2.522 229 S HA -0.013 4.453 4.470 -0.007 0.000 0.227 229 S C 2.016 176.734 174.600 0.197 0.000 0.986 229 S CA 0.333 58.612 58.200 0.132 0.000 0.929 229 S CB 0.152 63.364 63.200 0.020 0.000 0.769 229 S HN 0.656 nan 8.310 nan 0.000 0.529 230 G N 1.622 110.656 108.800 0.391 0.000 2.408 230 G HA2 -0.014 3.942 3.960 -0.007 0.000 0.213 230 G HA3 -0.014 3.942 3.960 -0.007 0.000 0.213 230 G C 1.349 176.314 174.900 0.108 0.000 1.177 230 G CA 0.727 45.987 45.100 0.267 0.000 0.802 230 G HN 0.436 nan 8.290 nan 0.000 0.533 231 V N -0.224 119.732 119.914 0.069 0.000 2.332 231 V HA -0.159 3.957 4.120 -0.007 0.000 0.248 231 V C 2.128 178.030 176.094 -0.320 0.000 1.055 231 V CA 1.533 63.694 62.300 -0.232 0.000 1.038 231 V CB -0.573 31.019 31.823 -0.384 0.000 0.651 231 V HN 0.489 nan 8.190 nan 0.000 0.450 232 Y N -0.215 120.123 120.300 0.064 0.000 2.445 232 Y HA 0.479 5.025 4.550 -0.007 0.000 0.247 232 Y C 1.668 177.585 175.900 0.028 0.000 1.129 232 Y CA -0.148 57.976 58.100 0.040 0.000 1.251 232 Y CB -0.018 38.469 38.460 0.047 0.000 1.176 232 Y HN 0.220 nan 8.280 nan 0.000 0.522 233 G N 0.176 109.065 108.800 0.149 0.000 2.334 233 G HA2 0.375 4.331 3.960 -0.007 0.000 0.261 233 G HA3 0.375 4.331 3.960 -0.007 0.000 0.261 233 G C 1.039 175.966 174.900 0.044 0.000 1.257 233 G CA 0.560 45.713 45.100 0.088 0.000 0.935 233 G HN 0.583 nan 8.290 nan 0.000 0.480 234 G N 1.349 110.164 108.800 0.026 0.000 2.195 234 G HA2 -0.258 3.698 3.960 -0.007 0.000 0.224 234 G HA3 -0.258 3.698 3.960 -0.007 0.000 0.224 234 G C 1.188 176.079 174.900 -0.015 0.000 0.990 234 G CA 0.691 45.789 45.100 -0.004 0.000 0.639 234 G HN 0.978 nan 8.290 nan 0.000 0.514 235 S N -1.248 114.461 115.700 0.015 0.000 2.575 235 S HA 0.467 4.933 4.470 -0.007 0.000 0.230 235 S C 0.623 175.236 174.600 0.022 0.000 1.062 235 S CA 0.766 58.980 58.200 0.024 0.000 0.913 235 S CB 1.248 64.490 63.200 0.070 0.000 0.837 235 S HN 1.625 nan 8.310 nan 0.000 0.487 236 V N 0.570 120.506 119.914 0.036 0.000 2.769 236 V HA 0.617 4.733 4.120 -0.007 0.000 0.312 236 V C -1.152 174.923 176.094 -0.032 0.000 1.061 236 V CA -0.972 61.345 62.300 0.029 0.000 0.931 236 V CB 0.914 32.792 31.823 0.092 0.000 1.010 236 V HN 0.279 nan 8.190 nan 0.000 0.433 237 H N 2.454 121.556 119.070 0.053 0.000 3.160 237 H HA 0.279 4.831 4.556 -0.007 0.000 0.257 237 H C 0.140 175.504 175.328 0.060 0.000 1.140 237 H CA 0.406 56.483 56.048 0.048 0.000 1.492 237 H CB 0.071 29.857 29.762 0.041 0.000 1.529 237 H HN 0.741 nan 8.280 nan 0.000 0.490 238 E N 2.438 122.726 120.200 0.146 0.000 2.290 238 E HA 0.112 4.458 4.350 -0.007 0.000 0.277 238 E C 0.870 177.549 176.600 0.131 0.000 1.035 238 E CA -0.121 56.347 56.400 0.114 0.000 0.873 238 E CB 1.258 31.009 29.700 0.085 0.000 1.029 238 E HN 0.787 nan 8.360 nan 0.000 0.419 239 A N 5.084 127.978 122.820 0.123 0.000 1.927 239 A HA -0.270 4.045 4.320 -0.007 0.000 0.220 239 A C 1.961 179.619 177.584 0.124 0.000 1.185 239 A CA 1.569 53.685 52.037 0.132 0.000 0.639 239 A CB -0.262 18.804 19.000 0.109 0.000 0.820 239 A HN 0.616 nan 8.150 nan 0.000 0.451 240 M N -0.637 119.024 119.600 0.102 0.000 2.080 240 M HA -0.130 4.346 4.480 -0.007 0.000 0.260 240 M C 2.263 178.616 176.300 0.088 0.000 1.068 240 M CA 2.194 57.549 55.300 0.092 0.000 1.109 240 M CB -1.966 30.684 32.600 0.082 0.000 1.342 240 M HN 0.515 nan 8.290 nan 0.000 0.405 241 T N 0.970 115.577 114.554 0.088 0.000 2.624 241 T HA -0.191 4.155 4.350 -0.007 0.000 0.268 241 T C 1.370 176.120 174.700 0.084 0.000 1.041 241 T CA 1.891 64.038 62.100 0.078 0.000 1.159 241 T CB -0.415 68.501 68.868 0.080 0.000 0.863 241 T HN 0.321 nan 8.240 nan 0.000 0.434 242 D N 0.808 121.279 120.400 0.119 0.000 2.092 242 D HA -0.059 4.577 4.640 -0.007 0.000 0.193 242 D C 2.087 178.469 176.300 0.136 0.000 0.994 242 D CA 0.724 54.815 54.000 0.152 0.000 0.828 242 D CB -0.644 40.318 40.800 0.271 0.000 0.963 242 D HN 0.202 nan 8.370 nan 0.000 0.450 243 L N 0.785 122.087 121.223 0.132 0.000 2.046 243 L HA -0.131 4.205 4.340 -0.007 0.000 0.208 243 L C 2.035 178.946 176.870 0.069 0.000 1.077 243 L CA 1.306 56.214 54.840 0.113 0.000 0.747 243 L CB -0.398 41.727 42.059 0.110 0.000 0.896 243 L HN -0.046 nan 8.230 nan 0.000 0.432 244 I N -0.848 119.757 120.570 0.058 0.000 2.264 244 I HA -0.265 3.901 4.170 -0.007 0.000 0.248 244 I C 2.698 178.822 176.117 0.012 0.000 1.111 244 I CA 1.613 62.932 61.300 0.032 0.000 1.382 244 I CB -1.565 36.456 38.000 0.035 0.000 1.060 244 I HN 0.382 nan 8.210 nan 0.000 0.418 245 S N 0.747 116.459 115.700 0.020 0.000 2.356 245 S HA -0.116 4.350 4.470 -0.007 0.000 0.223 245 S C 2.137 176.722 174.600 -0.025 0.000 1.032 245 S CA 1.155 59.354 58.200 -0.002 0.000 1.005 245 S CB -0.163 63.039 63.200 0.003 0.000 0.867 245 S HN 0.346 nan 8.310 nan 0.000 0.449 246 L N 0.724 121.942 121.223 -0.009 0.000 2.017 246 L HA -0.122 4.214 4.340 -0.007 0.000 0.208 246 L C 2.689 179.504 176.870 -0.092 0.000 1.073 246 L CA 1.504 56.319 54.840 -0.042 0.000 0.745 246 L CB -0.544 41.533 42.059 0.030 0.000 0.894 246 L HN 0.390 nan 8.230 nan 0.000 0.432 247 M N -0.530 119.020 119.600 -0.083 0.000 2.279 247 M HA -0.101 4.375 4.480 -0.007 0.000 0.264 247 M C 1.992 178.213 176.300 -0.132 0.000 1.062 247 M CA 1.624 56.834 55.300 -0.149 0.000 1.099 247 M CB -0.711 31.838 32.600 -0.085 0.000 1.394 247 M HN 0.335 nan 8.290 nan 0.000 0.426 248 G N -0.521 108.233 108.800 -0.077 0.000 2.920 248 G HA2 -0.046 3.910 3.960 -0.007 0.000 0.208 248 G HA3 -0.046 3.910 3.960 -0.007 0.000 0.208 248 G C 1.099 175.971 174.900 -0.047 0.000 1.159 248 G CA 0.488 45.554 45.100 -0.056 0.000 0.784 248 G HN 0.688 nan 8.290 nan 0.000 0.535 249 C N -1.048 118.225 119.300 -0.046 0.000 2.994 249 C HA 0.613 5.069 4.460 -0.007 0.000 0.284 249 C C 1.847 176.880 174.990 0.071 0.000 1.404 249 C CA -0.571 58.459 59.018 0.019 0.000 1.775 249 C CB -1.131 26.622 27.740 0.020 0.000 2.458 249 C HN 0.193 nan 8.230 nan 0.000 0.593 250 L N 0.430 121.622 121.223 -0.052 0.000 2.316 250 L HA 0.342 4.678 4.340 -0.007 0.000 0.207 250 L C 0.843 177.648 176.870 -0.109 0.000 1.070 250 L CA 0.714 55.486 54.840 -0.115 0.000 0.820 250 L CB 0.280 42.116 42.059 -0.372 0.000 0.992 250 L HN 0.350 nan 8.230 nan 0.000 0.466 251 V N 0.105 119.965 119.914 -0.089 0.000 2.888 251 V HA 0.309 4.424 4.120 -0.007 0.000 0.309 251 V C -1.516 174.546 176.094 -0.052 0.000 1.114 251 V CA -0.898 61.364 62.300 -0.065 0.000 0.940 251 V CB 2.237 34.028 31.823 -0.053 0.000 1.021 251 V HN 0.314 nan 8.190 nan 0.000 0.426 252 D N 4.188 124.560 120.400 -0.047 0.000 2.511 252 D HA 0.259 4.894 4.640 -0.007 0.000 0.276 252 D C 0.846 177.117 176.300 -0.049 0.000 1.220 252 D CA 0.019 53.992 54.000 -0.045 0.000 1.077 252 D CB 0.610 41.384 40.800 -0.043 0.000 1.126 252 D HN 0.652 nan 8.370 nan 0.000 0.583 253 K N -1.238 119.132 120.400 -0.051 0.000 2.504 253 K HA 0.044 4.360 4.320 -0.007 0.000 0.195 253 K C 0.820 177.373 176.600 -0.079 0.000 1.036 253 K CA 0.482 56.735 56.287 -0.057 0.000 0.984 253 K CB -0.012 32.458 32.500 -0.050 0.000 0.788 253 K HN 0.037 nan 8.250 nan 0.000 0.488 254 K N 0.273 120.619 120.400 -0.090 0.000 2.373 254 K HA 0.130 4.446 4.320 -0.007 0.000 0.202 254 K C 0.698 177.214 176.600 -0.140 0.000 1.025 254 K CA 0.561 56.765 56.287 -0.140 0.000 1.115 254 K CB 1.103 33.524 32.500 -0.132 0.000 0.858 254 K HN 0.463 nan 8.250 nan 0.000 0.525 255 G N 1.802 110.555 108.800 -0.079 0.000 2.179 255 G HA2 -0.276 3.680 3.960 -0.007 0.000 0.260 255 G HA3 -0.276 3.680 3.960 -0.007 0.000 0.260 255 G C -0.066 174.830 174.900 -0.005 0.000 0.977 255 G CA 0.147 45.229 45.100 -0.031 0.000 0.641 255 G HN 0.180 nan 8.290 nan 0.000 0.533 256 K N 0.750 121.132 120.400 -0.029 0.000 2.297 256 K HA 0.581 4.897 4.320 -0.007 0.000 0.286 256 K C 0.994 177.576 176.600 -0.030 0.000 1.053 256 K CA -0.349 55.925 56.287 -0.022 0.000 0.940 256 K CB 0.527 33.003 32.500 -0.039 0.000 1.019 256 K HN 0.361 nan 8.250 nan 0.000 0.475 257 I N 4.939 125.496 120.570 -0.022 0.000 2.556 257 I HA -0.037 4.129 4.170 -0.007 0.000 0.284 257 I C 0.886 176.943 176.117 -0.099 0.000 1.114 257 I CA 0.069 61.341 61.300 -0.047 0.000 1.418 257 I CB 0.507 38.497 38.000 -0.017 0.000 1.394 257 I HN 0.476 nan 8.210 nan 0.000 0.552 258 L N 6.619 127.753 121.223 -0.149 0.000 2.607 258 L HA 0.272 4.608 4.340 -0.007 0.000 0.228 258 L C 0.601 177.164 176.870 -0.510 0.000 1.123 258 L CA -0.105 54.603 54.840 -0.220 0.000 0.890 258 L CB -0.095 41.892 42.059 -0.119 0.000 1.103 258 L HN 0.520 nan 8.230 nan 0.000 0.468 259 I N 2.000 122.256 120.570 -0.524 0.000 2.668 259 I HA 0.019 4.185 4.170 -0.007 0.000 0.285 259 I C -1.929 173.934 176.117 -0.424 0.000 1.168 259 I CA -1.428 59.449 61.300 -0.706 0.000 1.424 259 I CB 0.118 37.919 38.000 -0.332 0.000 1.377 259 I HN -0.178 nan 8.210 nan 0.000 0.560 260 P HA 0.147 nan 4.420 nan 0.000 0.271 260 P C 0.750 177.997 177.300 -0.089 0.000 1.216 260 P CA 0.267 63.263 63.100 -0.173 0.000 0.771 260 P CB 0.936 32.578 31.700 -0.095 0.000 0.864 261 G N 2.504 111.274 108.800 -0.050 0.000 2.195 261 G HA2 -0.328 3.628 3.960 -0.007 0.000 0.246 261 G HA3 -0.328 3.628 3.960 -0.007 0.000 0.246 261 G C 0.837 175.735 174.900 -0.002 0.000 0.984 261 G CA 0.243 45.336 45.100 -0.013 0.000 0.633 261 G HN 0.514 nan 8.290 nan 0.000 0.525 262 I N 1.602 122.159 120.570 -0.021 0.000 2.202 262 I HA 0.048 4.214 4.170 -0.007 0.000 0.242 262 I C 2.026 178.162 176.117 0.032 0.000 1.091 262 I CA 2.395 63.699 61.300 0.006 0.000 1.368 262 I CB -0.281 37.710 38.000 -0.015 0.000 1.058 262 I HN 0.378 nan 8.210 nan 0.000 0.410 263 N N 0.150 118.863 118.700 0.021 0.000 2.461 263 N HA -0.099 4.637 4.740 -0.007 0.000 0.188 263 N C 1.061 176.598 175.510 0.045 0.000 1.134 263 N CA 0.370 53.445 53.050 0.042 0.000 0.878 263 N CB -0.034 38.468 38.487 0.024 0.000 0.972 263 N HN 0.305 nan 8.380 nan 0.000 0.456 264 D N 1.309 121.729 120.400 0.034 0.000 2.104 264 D HA -0.104 4.532 4.640 -0.007 0.000 0.194 264 D C 1.622 177.947 176.300 0.042 0.000 0.994 264 D CA 0.987 55.007 54.000 0.033 0.000 0.830 264 D CB -0.184 40.633 40.800 0.027 0.000 0.959 264 D HN 0.310 nan 8.370 nan 0.000 0.452 265 A N 0.214 123.062 122.820 0.048 0.000 2.278 265 A HA 0.169 4.485 4.320 -0.007 0.000 0.212 265 A C 0.639 178.255 177.584 0.054 0.000 1.213 265 A CA -0.145 51.921 52.037 0.049 0.000 0.840 265 A CB 0.127 19.157 19.000 0.051 0.000 0.866 265 A HN 0.018 nan 8.150 nan 0.000 0.489 266 V N 1.816 121.770 119.914 0.066 0.000 2.446 266 V HA 0.296 4.412 4.120 -0.007 0.000 0.276 266 V C 1.133 177.261 176.094 0.057 0.000 1.030 266 V CA -0.236 62.110 62.300 0.077 0.000 1.033 266 V CB -0.283 31.621 31.823 0.134 0.000 0.993 266 V HN 0.553 nan 8.190 nan 0.000 0.477 267 A N 9.423 132.260 122.820 0.029 0.000 2.587 267 A HA 0.259 4.575 4.320 -0.007 0.000 0.235 267 A C -1.537 176.055 177.584 0.014 0.000 1.044 267 A CA -0.547 51.498 52.037 0.013 0.000 0.754 267 A CB -0.464 18.532 19.000 -0.006 0.000 0.968 267 A HN 0.731 nan 8.150 nan 0.000 0.509 268 P HA 0.181 nan 4.420 nan 0.000 0.271 268 P C -0.293 177.011 177.300 0.007 0.000 1.216 268 P CA -0.174 62.945 63.100 0.031 0.000 0.771 268 P CB 0.461 32.181 31.700 0.034 0.000 0.864 269 V N 3.080 122.999 119.914 0.008 0.000 2.540 269 V HA 0.032 4.148 4.120 -0.007 0.000 0.297 269 V C 1.430 177.531 176.094 0.011 0.000 1.024 269 V CA 0.647 62.923 62.300 -0.040 0.000 1.105 269 V CB 0.110 31.907 31.823 -0.043 0.000 0.938 269 V HN 0.701 nan 8.190 nan 0.000 0.482 270 T N 2.279 116.832 114.554 -0.001 0.000 2.897 270 T HA 0.254 4.600 4.350 -0.007 0.000 0.278 270 T C 0.923 175.699 174.700 0.127 0.000 0.981 270 T CA -0.101 62.031 62.100 0.053 0.000 0.973 270 T CB 1.258 70.147 68.868 0.035 0.000 1.092 270 T HN 0.849 nan 8.240 nan 0.000 0.543 271 D N 0.155 120.636 120.400 0.136 0.000 2.137 271 D HA -0.072 4.564 4.640 -0.007 0.000 0.202 271 D C 1.663 178.054 176.300 0.152 0.000 0.970 271 D CA 1.116 55.218 54.000 0.169 0.000 0.837 271 D CB -0.232 40.625 40.800 0.095 0.000 0.981 271 D HN 0.849 nan 8.370 nan 0.000 0.475 272 E N 0.608 120.868 120.200 0.099 0.000 2.274 272 E HA -0.116 4.230 4.350 -0.007 0.000 0.194 272 E C 1.806 178.456 176.600 0.082 0.000 0.996 272 E CA 0.575 57.024 56.400 0.081 0.000 0.840 272 E CB -0.293 29.439 29.700 0.053 0.000 0.772 272 E HN 0.326 nan 8.360 nan 0.000 0.491 273 E N 0.236 120.480 120.200 0.073 0.000 2.371 273 E HA -0.113 4.232 4.350 -0.007 0.000 0.194 273 E C 1.668 178.309 176.600 0.069 0.000 1.012 273 E CA 0.216 56.642 56.400 0.043 0.000 0.860 273 E CB 0.140 29.850 29.700 0.016 0.000 0.811 273 E HN 0.394 nan 8.360 nan 0.000 0.502 274 H N -0.438 118.708 119.070 0.127 0.000 2.395 274 H HA 0.008 4.560 4.556 -0.008 0.000 0.299 274 H C 1.967 177.368 175.328 0.122 0.000 1.070 274 H CA 1.232 57.376 56.048 0.160 0.000 1.356 274 H CB 0.128 29.938 29.762 0.080 0.000 1.401 274 H HN 0.217 nan 8.280 nan 0.000 0.524 275 A N 1.144 124.073 122.820 0.181 0.000 1.978 275 A HA -0.125 4.190 4.320 -0.007 0.000 0.220 275 A C 2.651 180.261 177.584 0.043 0.000 1.170 275 A CA 0.923 53.020 52.037 0.099 0.000 0.636 275 A CB -0.830 18.229 19.000 0.098 0.000 0.810 275 A HN 0.293 nan 8.150 nan 0.000 0.448 276 L N -2.217 118.990 121.223 -0.026 0.000 2.042 276 L HA -0.235 4.101 4.340 -0.007 0.000 0.210 276 L C 2.439 179.194 176.870 -0.191 0.000 1.076 276 L CA 1.562 56.310 54.840 -0.152 0.000 0.749 276 L CB -0.736 41.150 42.059 -0.289 0.000 0.893 276 L HN 0.500 nan 8.230 nan 0.000 0.432 277 Y N 0.315 120.580 120.300 -0.058 0.000 2.509 277 Y HA -0.169 4.377 4.550 -0.007 0.000 0.293 277 Y C 2.432 178.253 175.900 -0.131 0.000 1.133 277 Y CA 0.759 58.774 58.100 -0.142 0.000 1.283 277 Y CB -0.403 37.930 38.460 -0.212 0.000 1.001 277 Y HN 0.397 nan 8.280 nan 0.000 0.555 278 D N -1.258 119.101 120.400 -0.068 0.000 2.194 278 D HA -0.138 4.498 4.640 -0.007 0.000 0.204 278 D C 1.183 177.338 176.300 -0.242 0.000 0.964 278 D CA 1.133 55.014 54.000 -0.197 0.000 0.846 278 D CB -0.521 40.093 40.800 -0.311 0.000 0.962 278 D HN 0.479 nan 8.370 nan 0.000 0.490 279 H N 0.475 119.567 119.070 0.036 0.000 2.544 279 H HA 0.137 4.689 4.556 -0.007 0.000 0.269 279 H C 0.989 176.337 175.328 0.034 0.000 0.970 279 H CA -0.152 55.911 56.048 0.025 0.000 1.219 279 H CB 0.658 30.424 29.762 0.006 0.000 1.421 279 H HN 0.101 nan 8.280 nan 0.000 0.555 280 I N 2.548 123.188 120.570 0.118 0.000 2.741 280 I HA -0.129 4.037 4.170 -0.007 0.000 0.288 280 I C 0.463 176.665 176.117 0.141 0.000 1.192 280 I CA 0.121 61.494 61.300 0.122 0.000 1.426 280 I CB -0.192 37.880 38.000 0.119 0.000 1.367 280 I HN 0.057 nan 8.210 nan 0.000 0.563 281 D N 6.793 127.275 120.400 0.137 0.000 2.374 281 D HA 0.292 4.928 4.640 -0.007 0.000 0.240 281 D C -1.034 175.417 176.300 0.253 0.000 1.229 281 D CA 0.211 54.298 54.000 0.146 0.000 0.895 281 D CB 0.037 40.894 40.800 0.096 0.000 1.046 281 D HN 0.292 nan 8.370 nan 0.000 0.498 282 F N 3.372 123.341 119.950 0.032 0.000 2.689 282 F HA 0.215 4.741 4.527 -0.002 0.000 0.332 282 F C -1.660 174.149 175.800 0.015 0.000 1.209 282 F CA -1.176 56.835 58.000 0.019 0.000 1.028 282 F CB 1.485 40.471 39.000 -0.023 0.000 1.291 282 F HN 0.059 nan 8.300 nan 0.000 0.500 283 D N 6.782 126.888 120.400 -0.491 0.000 2.467 283 D HA 0.234 4.870 4.640 -0.007 0.000 0.220 283 D C 1.142 177.064 176.300 -0.629 0.000 1.103 283 D CA -0.134 53.618 54.000 -0.413 0.000 0.886 283 D CB 0.873 41.578 40.800 -0.158 0.000 1.025 283 D HN 0.713 nan 8.370 nan 0.000 0.514 284 M N 1.703 120.932 119.600 -0.619 0.000 2.144 284 M HA -0.173 4.303 4.480 -0.007 0.000 0.260 284 M C 1.515 177.772 176.300 -0.072 0.000 1.067 284 M CA 1.327 56.424 55.300 -0.338 0.000 1.095 284 M CB 0.064 32.583 32.600 -0.135 0.000 1.365 284 M HN 0.397 nan 8.290 nan 0.000 0.406 285 E N 0.038 120.191 120.200 -0.079 0.000 2.072 285 E HA -0.208 4.137 4.350 -0.007 0.000 0.191 285 E C 1.811 178.403 176.600 -0.014 0.000 0.985 285 E CA 1.251 57.634 56.400 -0.029 0.000 0.801 285 E CB -0.364 29.317 29.700 -0.033 0.000 0.750 285 E HN 0.473 nan 8.360 nan 0.000 0.452 286 E N 0.708 120.891 120.200 -0.027 0.000 2.047 286 E HA -0.142 4.204 4.350 -0.007 0.000 0.191 286 E C 1.787 178.422 176.600 0.059 0.000 0.987 286 E CA 0.582 56.985 56.400 0.005 0.000 0.799 286 E CB -0.478 29.223 29.700 0.002 0.000 0.752 286 E HN 0.175 nan 8.360 nan 0.000 0.449 287 F N 0.828 120.720 119.950 -0.096 0.000 2.063 287 F HA -0.266 4.256 4.527 -0.008 0.000 0.298 287 F C 2.045 177.857 175.800 0.021 0.000 1.109 287 F CA 2.156 60.158 58.000 0.003 0.000 1.212 287 F CB -0.827 38.182 39.000 0.015 0.000 0.973 287 F HN 0.099 nan 8.300 nan 0.000 0.480 288 A N -0.321 122.499 122.820 -0.001 0.000 1.930 288 A HA -0.193 4.123 4.320 -0.007 0.000 0.217 288 A C 2.308 179.833 177.584 -0.099 0.000 1.175 288 A CA 1.678 53.658 52.037 -0.095 0.000 0.627 288 A CB -0.806 18.202 19.000 0.014 0.000 0.815 288 A HN 0.475 nan 8.150 nan 0.000 0.443 289 K N -0.523 119.845 120.400 -0.054 0.000 2.148 289 K HA -0.167 4.149 4.320 -0.007 0.000 0.204 289 K C 1.004 177.566 176.600 -0.064 0.000 1.050 289 K CA 1.431 57.689 56.287 -0.048 0.000 0.942 289 K CB -0.137 32.347 32.500 -0.026 0.000 0.724 289 K HN 0.322 nan 8.250 nan 0.000 0.446 290 D N 0.043 120.398 120.400 -0.076 0.000 2.264 290 D HA -0.114 4.522 4.640 -0.007 0.000 0.208 290 D C 1.426 177.658 176.300 -0.114 0.000 0.966 290 D CA 1.164 55.117 54.000 -0.078 0.000 0.864 290 D CB 0.347 41.113 40.800 -0.057 0.000 0.933 290 D HN 0.237 nan 8.370 nan 0.000 0.499 291 V N -4.153 115.665 119.914 -0.159 0.000 3.427 291 V HA 0.506 4.622 4.120 -0.007 0.000 0.305 291 V C 1.221 177.248 176.094 -0.112 0.000 1.412 291 V CA 0.244 62.451 62.300 -0.154 0.000 1.086 291 V CB 0.077 31.768 31.823 -0.219 0.000 0.964 291 V HN 0.107 nan 8.190 nan 0.000 0.439 292 G N 0.456 109.201 108.800 -0.091 0.000 2.221 292 G HA2 -0.026 3.930 3.960 -0.007 0.000 0.265 292 G HA3 -0.026 3.930 3.960 -0.007 0.000 0.265 292 G C 0.235 175.098 174.900 -0.061 0.000 1.041 292 G CA 0.424 45.484 45.100 -0.066 0.000 0.807 292 G HN 1.696 nan 8.290 nan 0.000 0.502 293 A N -1.051 121.725 122.820 -0.073 0.000 2.312 293 A HA 0.846 5.162 4.320 -0.007 0.000 0.326 293 A C 0.763 178.325 177.584 -0.036 0.000 1.172 293 A CA 0.209 52.212 52.037 -0.056 0.000 0.821 293 A CB 0.974 19.931 19.000 -0.071 0.000 1.166 293 A HN 0.340 nan 8.150 nan 0.000 0.493 294 E N 0.254 120.440 120.200 -0.023 0.000 2.290 294 E HA 0.093 4.439 4.350 -0.007 0.000 0.197 294 E C -0.389 176.208 176.600 -0.005 0.000 0.948 294 E CA 0.659 57.050 56.400 -0.015 0.000 0.895 294 E CB 0.627 30.318 29.700 -0.016 0.000 0.865 294 E HN 0.613 nan 8.360 nan 0.000 0.486 295 T N 1.171 115.722 114.554 -0.004 0.000 2.841 295 T HA 0.422 4.768 4.350 -0.007 0.000 0.285 295 T C -0.359 174.349 174.700 0.014 0.000 0.991 295 T CA -0.517 61.584 62.100 0.003 0.000 0.966 295 T CB 1.330 70.191 68.868 -0.011 0.000 0.962 295 T HN -0.048 nan 8.240 nan 0.000 0.438 296 L N 2.599 123.849 121.223 0.044 0.000 2.469 296 L HA 0.480 4.815 4.340 -0.007 0.000 0.253 296 L C 1.694 178.578 176.870 0.024 0.000 1.143 296 L CA -0.781 54.107 54.840 0.080 0.000 0.804 296 L CB 0.526 42.696 42.059 0.184 0.000 1.214 296 L HN 0.546 nan 8.230 nan 0.000 0.476 297 L N -0.719 120.520 121.223 0.026 0.000 2.291 297 L HA -0.052 4.283 4.340 -0.007 0.000 0.214 297 L C -0.118 176.474 176.870 -0.463 0.000 1.120 297 L CA 0.858 55.602 54.840 -0.158 0.000 0.799 297 L CB -0.082 41.923 42.059 -0.089 0.000 0.925 297 L HN 0.577 nan 8.230 nan 0.000 0.446 298 H N -3.207 115.844 119.070 -0.031 0.000 2.851 298 H HA 0.195 4.746 4.556 -0.007 0.000 0.372 298 H C 0.625 175.956 175.328 0.005 0.000 1.158 298 H CA -0.115 55.909 56.048 -0.040 0.000 1.159 298 H CB 1.632 31.357 29.762 -0.061 0.000 1.757 298 H HN -0.171 nan 8.280 nan 0.000 0.546 299 S N -0.173 115.590 115.700 0.105 0.000 2.503 299 S HA 0.089 4.555 4.470 -0.007 0.000 0.215 299 S C 0.769 175.407 174.600 0.062 0.000 1.003 299 S CA 0.052 58.289 58.200 0.062 0.000 0.910 299 S CB -0.154 63.061 63.200 0.025 0.000 0.790 299 S HN 0.637 nan 8.310 nan 0.000 0.514 300 C N 0.465 119.809 119.300 0.073 0.000 2.634 300 C HA 0.649 5.105 4.460 -0.007 0.000 0.313 300 C C 1.400 176.410 174.990 0.034 0.000 1.198 300 C CA -0.930 58.114 59.018 0.044 0.000 1.605 300 C CB 1.491 29.246 27.740 0.024 0.000 2.196 300 C HN 0.398 nan 8.230 nan 0.000 0.486 301 K N 1.675 122.094 120.400 0.033 0.000 2.052 301 K HA -0.263 4.053 4.320 -0.007 0.000 0.215 301 K C 2.154 178.718 176.600 -0.060 0.000 1.053 301 K CA 2.508 58.829 56.287 0.056 0.000 0.934 301 K CB -0.245 32.302 32.500 0.080 0.000 0.717 301 K HN 0.879 nan 8.250 nan 0.000 0.450 302 K N 0.236 120.569 120.400 -0.112 0.000 2.074 302 K HA -0.213 4.103 4.320 -0.007 0.000 0.209 302 K C 1.519 177.872 176.600 -0.413 0.000 1.048 302 K CA 2.198 58.310 56.287 -0.293 0.000 0.926 302 K CB -0.043 32.346 32.500 -0.186 0.000 0.713 302 K HN 0.173 nan 8.250 nan 0.000 0.444 303 D N 0.545 120.821 120.400 -0.208 0.000 2.103 303 D HA -0.092 4.544 4.640 -0.007 0.000 0.199 303 D C 2.002 178.169 176.300 -0.222 0.000 0.978 303 D CA 0.615 54.516 54.000 -0.166 0.000 0.829 303 D CB -0.049 40.723 40.800 -0.046 0.000 0.981 303 D HN 0.138 nan 8.370 nan 0.000 0.464 304 I N 1.126 121.606 120.570 -0.150 0.000 2.113 304 I HA -0.268 3.897 4.170 -0.007 0.000 0.242 304 I C 2.501 178.465 176.117 -0.255 0.000 1.064 304 I CA 1.107 62.347 61.300 -0.100 0.000 1.320 304 I CB -0.944 37.096 38.000 0.067 0.000 1.028 304 I HN 0.078 nan 8.210 nan 0.000 0.406 305 L N -0.721 120.223 121.223 -0.466 0.000 2.056 305 L HA -0.218 4.117 4.340 -0.007 0.000 0.207 305 L C 2.686 179.057 176.870 -0.831 0.000 1.078 305 L CA 1.201 55.539 54.840 -0.836 0.000 0.749 305 L CB -0.497 40.922 42.059 -1.067 0.000 0.901 305 L HN 0.208 nan 8.230 nan 0.000 0.433 306 M N -1.173 117.982 119.600 -0.742 0.000 2.159 306 M HA -0.197 4.279 4.480 -0.007 0.000 0.263 306 M C 2.180 178.277 176.300 -0.338 0.000 1.063 306 M CA 1.486 56.415 55.300 -0.617 0.000 1.110 306 M CB -0.523 31.673 32.600 -0.675 0.000 1.374 306 M HN 0.301 nan 8.290 nan 0.000 0.411 307 H N -0.716 118.272 119.070 -0.137 0.000 2.529 307 H HA 0.049 4.601 4.556 -0.006 0.000 0.277 307 H C 2.012 177.380 175.328 0.065 0.000 0.999 307 H CA 0.902 56.966 56.048 0.027 0.000 1.256 307 H CB 0.071 29.763 29.762 -0.117 0.000 1.402 307 H HN 0.404 nan 8.280 nan 0.000 0.566 308 R N -0.419 120.147 120.500 0.109 0.000 2.075 308 R HA -0.093 4.242 4.340 -0.007 0.000 0.226 308 R C 1.626 178.127 176.300 0.334 0.000 1.114 308 R CA 1.101 57.331 56.100 0.216 0.000 0.972 308 R CB 0.134 30.564 30.300 0.217 0.000 0.869 308 R HN 0.260 nan 8.270 nan 0.000 0.437 309 W N 0.220 121.480 121.300 -0.067 0.000 2.640 309 W HA 0.099 4.755 4.660 -0.006 0.000 0.271 309 W C 1.585 178.031 176.519 -0.122 0.000 1.218 309 W CA 0.294 57.585 57.345 -0.090 0.000 1.382 309 W CB 0.024 29.439 29.460 -0.076 0.000 1.067 309 W HN 0.074 nan 8.180 nan 0.000 0.590 310 R N -2.862 117.655 120.500 0.027 0.000 2.555 310 R HA 0.191 4.527 4.340 -0.007 0.000 0.312 310 R C -0.648 175.429 176.300 -0.371 0.000 0.938 310 R CA 0.126 56.118 56.100 -0.180 0.000 1.112 310 R CB -0.848 29.310 30.300 -0.236 0.000 1.535 310 R HN -0.148 nan 8.270 nan 0.000 0.525 311 Y N 2.232 122.485 120.300 -0.078 0.000 2.446 311 Y HA 0.580 5.125 4.550 -0.008 0.000 0.338 311 Y C -2.189 173.732 175.900 0.035 0.000 1.055 311 Y CA -3.293 54.761 58.100 -0.077 0.000 1.101 311 Y CB 1.219 39.529 38.460 -0.249 0.000 1.221 311 Y HN -0.081 nan 8.280 nan 0.000 0.460 312 P HA 0.139 nan 4.420 nan 0.000 0.271 312 P C -0.724 176.696 177.300 0.199 0.000 1.233 312 P CA -0.124 63.089 63.100 0.187 0.000 0.789 312 P CB 1.153 32.947 31.700 0.157 0.000 0.951 313 S N 0.520 116.326 115.700 0.176 0.000 2.618 313 S HA 0.752 5.217 4.470 -0.007 0.000 0.277 313 S C -1.187 173.500 174.600 0.145 0.000 1.138 313 S CA -0.883 57.415 58.200 0.164 0.000 0.844 313 S CB 1.486 64.792 63.200 0.177 0.000 1.127 313 S HN 0.476 nan 8.310 nan 0.000 0.474 314 L N 1.092 122.384 121.223 0.115 0.000 2.438 314 L HA 0.744 5.080 4.340 -0.007 0.000 0.270 314 L C -1.381 175.517 176.870 0.047 0.000 0.972 314 L CA -0.075 54.830 54.840 0.108 0.000 0.831 314 L CB 2.127 44.238 42.059 0.088 0.000 1.273 314 L HN 0.887 nan 8.230 nan 0.000 0.405 315 S N 5.040 120.740 115.700 -0.000 0.000 2.532 315 S HA 0.613 5.079 4.470 -0.007 0.000 0.299 315 S C -0.719 173.656 174.600 -0.375 0.000 1.105 315 S CA -0.562 57.549 58.200 -0.148 0.000 1.018 315 S CB 1.717 64.861 63.200 -0.093 0.000 1.021 315 S HN 0.477 nan 8.310 nan 0.000 0.483 316 L N 4.199 125.264 121.223 -0.263 0.000 2.281 316 L HA 0.417 4.753 4.340 -0.007 0.000 0.285 316 L C 0.978 177.715 176.870 -0.222 0.000 1.074 316 L CA -0.509 54.197 54.840 -0.224 0.000 0.817 316 L CB 0.375 42.373 42.059 -0.102 0.000 1.168 316 L HN 0.772 nan 8.230 nan 0.000 0.434 317 H N 2.319 121.426 119.070 0.062 0.000 2.476 317 H HA 0.364 4.916 4.556 -0.007 0.000 0.292 317 H C 0.970 176.348 175.328 0.083 0.000 1.019 317 H CA 0.674 56.771 56.048 0.081 0.000 1.330 317 H CB 1.216 31.046 29.762 0.113 0.000 1.451 317 H HN 0.784 nan 8.280 nan 0.000 0.535 318 G N 0.010 108.913 108.800 0.172 0.000 2.343 318 G HA2 0.275 4.231 3.960 -0.007 0.000 0.289 318 G HA3 0.275 4.231 3.960 -0.007 0.000 0.289 318 G C -1.728 173.244 174.900 0.120 0.000 1.295 318 G CA -0.800 44.377 45.100 0.128 0.000 0.869 318 G HN 0.050 nan 8.290 nan 0.000 0.522 319 I N 0.706 121.339 120.570 0.104 0.000 2.498 319 I HA 0.436 4.602 4.170 -0.007 0.000 0.290 319 I C -0.121 176.062 176.117 0.111 0.000 1.032 319 I CA -0.581 60.783 61.300 0.106 0.000 1.073 319 I CB 2.220 40.272 38.000 0.088 0.000 1.251 319 I HN 0.612 nan 8.210 nan 0.000 0.426 320 E N 4.392 124.670 120.200 0.129 0.000 2.216 320 E HA 0.512 4.858 4.350 -0.007 0.000 0.279 320 E C 0.742 177.408 176.600 0.111 0.000 0.997 320 E CA 0.194 56.670 56.400 0.125 0.000 0.817 320 E CB 1.273 31.065 29.700 0.154 0.000 1.096 320 E HN 0.869 nan 8.360 nan 0.000 0.393 321 G N 2.472 111.331 108.800 0.099 0.000 2.213 321 G HA2 -0.237 3.719 3.960 -0.007 0.000 0.226 321 G HA3 -0.237 3.719 3.960 -0.007 0.000 0.226 321 G C 0.289 175.248 174.900 0.098 0.000 0.992 321 G CA 0.093 45.248 45.100 0.092 0.000 0.632 321 G HN 0.820 nan 8.290 nan 0.000 0.511 322 A N -0.273 122.611 122.820 0.107 0.000 2.951 322 A HA 0.826 5.141 4.320 -0.007 0.000 0.239 322 A C -0.197 177.498 177.584 0.184 0.000 1.623 322 A CA -0.156 51.960 52.037 0.133 0.000 0.868 322 A CB 0.377 19.450 19.000 0.122 0.000 1.712 322 A HN 1.284 nan 8.150 nan 0.000 0.558 323 F N 1.206 121.177 119.950 0.035 0.000 2.390 323 F HA 0.449 4.972 4.527 -0.006 0.000 0.361 323 F C 0.928 176.749 175.800 0.035 0.000 1.124 323 F CA -0.398 57.620 58.000 0.029 0.000 1.149 323 F CB 1.145 40.157 39.000 0.019 0.000 1.160 323 F HN 0.285 nan 8.300 nan 0.000 0.501 324 S N 2.742 118.192 115.700 -0.415 0.000 2.603 324 S HA 0.397 4.863 4.470 -0.007 0.000 0.232 324 S C 0.802 175.102 174.600 -0.500 0.000 1.016 324 S CA -0.046 57.917 58.200 -0.394 0.000 0.976 324 S CB -0.253 62.870 63.200 -0.128 0.000 0.921 324 S HN 0.739 nan 8.310 nan 0.000 0.516 325 G N 1.294 109.615 108.800 -0.798 0.000 2.588 325 G HA2 0.464 4.420 3.960 -0.007 0.000 0.281 325 G HA3 0.464 4.420 3.960 -0.007 0.000 0.281 325 G C -0.413 174.226 174.900 -0.435 0.000 1.236 325 G CA -0.506 44.343 45.100 -0.419 0.000 0.969 325 G HN 0.303 nan 8.290 nan 0.000 0.504 326 S N -0.824 114.819 115.700 -0.094 0.000 2.549 326 S HA 0.536 5.002 4.470 -0.007 0.000 0.279 326 S C 0.912 175.622 174.600 0.183 0.000 1.321 326 S CA 1.091 59.296 58.200 0.008 0.000 1.054 326 S CB -0.135 63.087 63.200 0.036 0.000 0.899 326 S HN 2.198 nan 8.310 nan 0.000 0.497 327 G N 2.801 111.716 108.800 0.192 0.000 2.466 327 G HA2 0.270 4.226 3.960 -0.007 0.000 0.218 327 G HA3 0.270 4.226 3.960 -0.007 0.000 0.218 327 G C -0.370 174.756 174.900 0.377 0.000 1.237 327 G CA -0.212 45.034 45.100 0.243 0.000 0.954 327 G HN 1.663 nan 8.290 nan 0.000 0.580 328 A N -0.030 122.918 122.820 0.212 0.000 2.343 328 A HA 0.841 5.156 4.320 -0.007 0.000 0.316 328 A C -0.254 177.124 177.584 -0.343 0.000 1.104 328 A CA 0.297 52.360 52.037 0.044 0.000 0.768 328 A CB 1.692 20.701 19.000 0.016 0.000 1.213 328 A HN 0.987 nan 8.150 nan 0.000 0.456 329 K N 1.649 121.618 120.400 -0.718 0.000 2.507 329 K HA 0.462 4.778 4.320 -0.007 0.000 0.251 329 K C -0.598 175.738 176.600 -0.441 0.000 0.943 329 K CA -0.285 55.516 56.287 -0.810 0.000 0.794 329 K CB 1.431 33.012 32.500 -1.532 0.000 1.188 329 K HN 0.697 nan 8.250 nan 0.000 0.428 330 T N 0.454 114.814 114.554 -0.323 0.000 3.629 330 T HA 0.234 4.579 4.350 -0.007 0.000 0.317 330 T C -0.239 174.302 174.700 -0.266 0.000 1.690 330 T CA -0.595 61.351 62.100 -0.257 0.000 1.276 330 T CB -0.002 68.700 68.868 -0.276 0.000 1.205 330 T HN 0.182 nan 8.240 nan 0.000 0.824 331 V N 2.631 122.439 119.914 -0.177 0.000 2.680 331 V HA 0.603 4.719 4.120 -0.007 0.000 0.309 331 V C -0.788 175.291 176.094 -0.025 0.000 1.052 331 V CA -1.553 60.685 62.300 -0.102 0.000 0.908 331 V CB 1.778 33.548 31.823 -0.088 0.000 1.001 331 V HN 0.739 nan 8.190 nan 0.000 0.431 332 I N 8.118 128.689 120.570 0.001 0.000 2.287 332 I HA 0.349 4.515 4.170 -0.007 0.000 0.290 332 I C -2.239 173.889 176.117 0.019 0.000 1.069 332 I CA -1.873 59.441 61.300 0.024 0.000 1.237 332 I CB 1.496 39.516 38.000 0.032 0.000 1.418 332 I HN 0.495 nan 8.210 nan 0.000 0.481 333 P HA 0.014 nan 4.420 nan 0.000 0.264 333 P C 0.484 177.806 177.300 0.038 0.000 1.193 333 P CA -0.178 62.951 63.100 0.048 0.000 0.763 333 P CB 0.490 32.235 31.700 0.075 0.000 0.810 334 R N 3.565 124.080 120.500 0.025 0.000 2.115 334 R HA -0.014 4.322 4.340 -0.007 0.000 0.230 334 R C 0.369 176.694 176.300 0.042 0.000 1.111 334 R CA 1.135 57.247 56.100 0.020 0.000 0.976 334 R CB -0.010 30.294 30.300 0.006 0.000 0.870 334 R HN 0.334 nan 8.270 nan 0.000 0.445 335 K N 0.995 121.426 120.400 0.053 0.000 2.616 335 K HA 0.233 4.548 4.320 -0.007 0.000 0.255 335 K C -1.620 175.025 176.600 0.075 0.000 0.995 335 K CA -0.690 55.634 56.287 0.062 0.000 0.860 335 K CB 2.250 34.781 32.500 0.051 0.000 1.264 335 K HN 0.088 nan 8.250 nan 0.000 0.451 336 V N 0.258 120.223 119.914 0.086 0.000 2.823 336 V HA 0.761 4.877 4.120 -0.007 0.000 0.312 336 V C -0.857 175.302 176.094 0.109 0.000 1.072 336 V CA -0.850 61.509 62.300 0.098 0.000 0.937 336 V CB 1.877 33.759 31.823 0.098 0.000 1.013 336 V HN 0.359 nan 8.190 nan 0.000 0.430 337 V N 2.834 122.825 119.914 0.127 0.000 2.380 337 V HA 0.727 4.843 4.120 -0.007 0.000 0.286 337 V C 0.899 177.088 176.094 0.159 0.000 1.015 337 V CA 0.110 62.503 62.300 0.155 0.000 0.834 337 V CB 1.177 33.123 31.823 0.206 0.000 1.009 337 V HN 1.276 nan 8.190 nan 0.000 0.428 338 G N 4.079 112.963 108.800 0.141 0.000 2.467 338 G HA2 0.532 4.488 3.960 -0.007 0.000 0.257 338 G HA3 0.532 4.488 3.960 -0.007 0.000 0.257 338 G C -0.467 174.511 174.900 0.131 0.000 1.227 338 G CA -0.408 44.773 45.100 0.135 0.000 0.835 338 G HN 0.489 nan 8.290 nan 0.000 0.556 339 K N 1.047 121.513 120.400 0.110 0.000 2.426 339 K HA 0.469 4.785 4.320 -0.007 0.000 0.254 339 K C -1.092 175.504 176.600 -0.006 0.000 0.936 339 K CA -0.509 55.763 56.287 -0.025 0.000 0.801 339 K CB 2.114 34.682 32.500 0.114 0.000 1.139 339 K HN 0.603 nan 8.250 nan 0.000 0.424 340 F N -1.194 118.492 119.950 -0.440 0.000 2.686 340 F HA 0.689 5.212 4.527 -0.007 0.000 0.311 340 F C -0.852 174.648 175.800 -0.500 0.000 1.128 340 F CA -0.908 56.821 58.000 -0.452 0.000 0.946 340 F CB 1.691 40.528 39.000 -0.272 0.000 1.336 340 F HN 0.405 nan 8.300 nan 0.000 0.457 341 S N 1.390 116.926 115.700 -0.275 0.000 2.569 341 S HA 0.835 5.301 4.470 -0.007 0.000 0.280 341 S C -1.394 173.296 174.600 0.151 0.000 1.111 341 S CA -0.801 57.313 58.200 -0.143 0.000 0.887 341 S CB 1.821 65.039 63.200 0.030 0.000 1.095 341 S HN 0.791 nan 8.310 nan 0.000 0.476 342 I N 1.882 122.575 120.570 0.206 0.000 2.406 342 I HA 0.457 4.622 4.170 -0.007 0.000 0.290 342 I C -0.034 176.197 176.117 0.190 0.000 0.999 342 I CA -0.927 60.514 61.300 0.235 0.000 1.124 342 I CB 1.511 39.690 38.000 0.298 0.000 1.289 342 I HN 0.422 nan 8.210 nan 0.000 0.441 343 R N 5.616 126.222 120.500 0.176 0.000 2.248 343 R HA 0.393 4.729 4.340 -0.007 0.000 0.328 343 R C -0.771 175.618 176.300 0.147 0.000 1.067 343 R CA -0.874 55.321 56.100 0.159 0.000 0.924 343 R CB 0.523 30.919 30.300 0.159 0.000 1.013 343 R HN 0.378 nan 8.270 nan 0.000 0.454 344 L N 3.377 124.680 121.223 0.133 0.000 2.371 344 L HA 0.279 4.615 4.340 -0.007 0.000 0.272 344 L C 0.494 177.426 176.870 0.102 0.000 1.124 344 L CA -0.193 54.719 54.840 0.120 0.000 0.816 344 L CB 1.253 43.379 42.059 0.112 0.000 1.129 344 L HN 0.369 nan 8.230 nan 0.000 0.448 345 V N 0.781 120.749 119.914 0.090 0.000 3.103 345 V HA 0.727 4.843 4.120 -0.007 0.000 0.318 345 V C -2.566 173.556 176.094 0.047 0.000 1.114 345 V CA -2.850 59.486 62.300 0.059 0.000 1.020 345 V CB 1.415 33.261 31.823 0.039 0.000 1.085 345 V HN 0.572 nan 8.190 nan 0.000 0.446 346 P HA 0.152 nan 4.420 nan 0.000 0.263 346 P C -0.403 176.913 177.300 0.027 0.000 1.168 346 P CA 1.324 64.436 63.100 0.019 0.000 0.759 346 P CB 0.106 31.802 31.700 -0.006 0.000 0.782 347 D N -0.692 119.729 120.400 0.035 0.000 2.034 347 D HA -0.149 4.487 4.640 -0.007 0.000 0.191 347 D C 0.243 176.573 176.300 0.050 0.000 1.386 347 D CA 1.073 55.096 54.000 0.039 0.000 1.458 347 D CB -1.747 39.072 40.800 0.033 0.000 1.379 347 D HN 0.376 nan 8.370 nan 0.000 0.579 348 M N 1.281 120.917 119.600 0.060 0.000 2.248 348 M HA 0.228 4.704 4.480 -0.007 0.000 0.345 348 M C 0.429 176.774 176.300 0.074 0.000 1.243 348 M CA 0.888 56.231 55.300 0.073 0.000 1.090 348 M CB 0.600 33.252 32.600 0.087 0.000 1.683 348 M HN 0.010 nan 8.290 nan 0.000 0.450 349 I N 4.450 125.066 120.570 0.077 0.000 2.433 349 I HA 0.259 4.425 4.170 -0.007 0.000 0.292 349 I C -1.769 174.401 176.117 0.089 0.000 1.001 349 I CA -2.080 59.265 61.300 0.074 0.000 1.119 349 I CB 2.017 40.054 38.000 0.062 0.000 1.289 349 I HN 0.435 nan 8.210 nan 0.000 0.438 350 P HA -0.214 nan 4.420 nan 0.000 0.214 350 P C 1.068 178.431 177.300 0.105 0.000 1.169 350 P CA 1.477 64.631 63.100 0.089 0.000 0.908 350 P CB 0.199 31.936 31.700 0.061 0.000 0.791 351 E N -0.731 119.520 120.200 0.085 0.000 2.153 351 E HA -0.089 4.257 4.350 -0.007 0.000 0.194 351 E C 2.082 178.745 176.600 0.104 0.000 0.988 351 E CA 0.890 57.343 56.400 0.089 0.000 0.811 351 E CB -0.849 28.890 29.700 0.064 0.000 0.746 351 E HN 0.144 nan 8.360 nan 0.000 0.466 352 V N 0.966 120.938 119.914 0.097 0.000 2.323 352 V HA -0.175 3.941 4.120 -0.007 0.000 0.244 352 V C 2.553 178.719 176.094 0.120 0.000 1.041 352 V CA 1.054 63.411 62.300 0.095 0.000 1.025 352 V CB -0.416 31.453 31.823 0.076 0.000 0.656 352 V HN 0.051 nan 8.190 nan 0.000 0.451 353 V N -0.270 119.731 119.914 0.144 0.000 2.332 353 V HA -0.271 3.845 4.120 -0.007 0.000 0.248 353 V C 2.678 178.928 176.094 0.259 0.000 1.055 353 V CA 2.363 64.775 62.300 0.187 0.000 1.038 353 V CB -0.722 31.232 31.823 0.218 0.000 0.651 353 V HN 0.608 nan 8.190 nan 0.000 0.450 354 S N -0.505 115.380 115.700 0.308 0.000 2.359 354 S HA -0.261 4.205 4.470 -0.007 0.000 0.224 354 S C 1.964 176.719 174.600 0.257 0.000 1.035 354 S CA 2.109 60.543 58.200 0.391 0.000 1.018 354 S CB -0.222 63.145 63.200 0.278 0.000 0.876 354 S HN 0.737 nan 8.310 nan 0.000 0.448 355 E N 0.507 120.814 120.200 0.177 0.000 2.051 355 E HA -0.192 4.154 4.350 -0.007 0.000 0.192 355 E C 2.443 179.119 176.600 0.125 0.000 0.991 355 E CA 1.510 57.993 56.400 0.137 0.000 0.799 355 E CB -0.212 29.552 29.700 0.107 0.000 0.748 355 E HN 0.644 nan 8.360 nan 0.000 0.449 356 Q N 0.178 120.045 119.800 0.112 0.000 2.181 356 Q HA -0.147 4.189 4.340 -0.007 0.000 0.205 356 Q C 2.275 178.330 176.000 0.093 0.000 0.980 356 Q CA 1.123 56.979 55.803 0.089 0.000 0.862 356 Q CB 0.016 28.791 28.738 0.063 0.000 0.905 356 Q HN 0.156 nan 8.270 nan 0.000 0.429 357 V N 0.058 120.011 119.914 0.064 0.000 2.323 357 V HA -0.214 3.902 4.120 -0.007 0.000 0.244 357 V C 2.138 178.296 176.094 0.107 0.000 1.041 357 V CA 1.741 64.041 62.300 -0.000 0.000 1.025 357 V CB -0.364 31.215 31.823 -0.407 0.000 0.656 357 V HN 0.290 nan 8.190 nan 0.000 0.451 358 S N 0.261 116.042 115.700 0.135 0.000 2.365 358 S HA -0.240 4.225 4.470 -0.007 0.000 0.225 358 S C 2.218 176.929 174.600 0.184 0.000 1.039 358 S CA 1.995 60.302 58.200 0.178 0.000 1.033 358 S CB -0.382 62.919 63.200 0.170 0.000 0.887 358 S HN 0.598 nan 8.310 nan 0.000 0.447 359 S N 0.177 115.974 115.700 0.162 0.000 2.356 359 S HA -0.101 4.365 4.470 -0.007 0.000 0.223 359 S C 1.678 176.381 174.600 0.171 0.000 1.032 359 S CA 1.279 59.569 58.200 0.150 0.000 1.005 359 S CB -0.471 62.807 63.200 0.131 0.000 0.867 359 S HN 0.623 nan 8.310 nan 0.000 0.449 360 Y N 1.978 122.304 120.300 0.044 0.000 2.200 360 Y HA 0.028 4.574 4.550 -0.007 0.000 0.290 360 Y C 1.800 177.719 175.900 0.031 0.000 1.137 360 Y CA 1.108 59.220 58.100 0.020 0.000 1.163 360 Y CB -0.342 38.114 38.460 -0.006 0.000 0.988 360 Y HN 0.149 nan 8.280 nan 0.000 0.518 361 L N -1.537 119.705 121.223 0.031 0.000 2.162 361 L HA -0.115 4.221 4.340 -0.007 0.000 0.205 361 L C 2.397 179.269 176.870 0.002 0.000 1.086 361 L CA 1.067 55.903 54.840 -0.008 0.000 0.778 361 L CB -0.659 41.527 42.059 0.213 0.000 0.928 361 L HN 0.021 nan 8.230 nan 0.000 0.446 362 S N -0.117 115.676 115.700 0.156 0.000 2.419 362 S HA -0.216 4.250 4.470 -0.007 0.000 0.235 362 S C 1.927 176.519 174.600 -0.015 0.000 1.019 362 S CA 1.471 59.747 58.200 0.126 0.000 0.982 362 S CB -0.085 63.251 63.200 0.226 0.000 0.789 362 S HN 0.349 nan 8.310 nan 0.000 0.490 363 K N 0.474 120.844 120.400 -0.048 0.000 2.276 363 K HA 0.126 4.442 4.320 -0.007 0.000 0.198 363 K C 1.664 178.166 176.600 -0.163 0.000 1.052 363 K CA 0.340 56.582 56.287 -0.075 0.000 0.984 363 K CB 0.104 32.590 32.500 -0.024 0.000 0.836 363 K HN -0.063 nan 8.250 nan 0.000 0.490 364 K N 0.339 120.578 120.400 -0.268 0.000 2.217 364 K HA -0.087 4.229 4.320 -0.007 0.000 0.202 364 K C 1.775 178.242 176.600 -0.222 0.000 1.051 364 K CA 0.788 56.891 56.287 -0.306 0.000 0.952 364 K CB -0.235 31.969 32.500 -0.492 0.000 0.736 364 K HN 0.161 nan 8.250 nan 0.000 0.453 365 F N 1.672 121.361 119.950 -0.435 0.000 2.128 365 F HA -0.066 4.456 4.527 -0.007 0.000 0.295 365 F C 2.100 177.696 175.800 -0.340 0.000 1.100 365 F CA 1.138 58.835 58.000 -0.505 0.000 1.260 365 F CB -0.417 37.945 39.000 -1.064 0.000 1.009 365 F HN -0.018 nan 8.300 nan 0.000 0.476 366 A N 0.244 122.870 122.820 -0.323 0.000 1.908 366 A HA -0.247 4.069 4.320 -0.007 0.000 0.218 366 A C 2.115 179.524 177.584 -0.292 0.000 1.181 366 A CA 1.957 53.811 52.037 -0.305 0.000 0.627 366 A CB -1.031 17.889 19.000 -0.133 0.000 0.818 366 A HN 0.562 nan 8.150 nan 0.000 0.445 367 E N -0.515 119.546 120.200 -0.232 0.000 2.267 367 E HA -0.161 4.185 4.350 -0.007 0.000 0.197 367 E C 1.664 178.134 176.600 -0.217 0.000 0.998 367 E CA 0.866 57.153 56.400 -0.188 0.000 0.830 367 E CB -0.252 29.357 29.700 -0.152 0.000 0.751 367 E HN 0.673 nan 8.360 nan 0.000 0.491 368 L N -0.150 120.879 121.223 -0.323 0.000 2.341 368 L HA -0.052 4.284 4.340 -0.007 0.000 0.214 368 L C 0.354 177.044 176.870 -0.301 0.000 1.115 368 L CA 0.331 54.991 54.840 -0.299 0.000 0.820 368 L CB -0.027 41.824 42.059 -0.348 0.000 0.944 368 L HN 0.079 nan 8.230 nan 0.000 0.452 369 Q N 0.337 119.910 119.800 -0.378 0.000 2.459 369 Q HA -0.173 4.163 4.340 -0.007 0.000 0.314 369 Q C -0.051 175.716 176.000 -0.389 0.000 1.432 369 Q CA 0.508 56.128 55.803 -0.305 0.000 0.823 369 Q CB -1.553 27.086 28.738 -0.166 0.000 1.124 369 Q HN 0.379 nan 8.270 nan 0.000 0.392 370 S N 0.086 115.457 115.700 -0.549 0.000 2.513 370 S HA 0.699 5.165 4.470 -0.007 0.000 0.299 370 S C -1.841 172.517 174.600 -0.404 0.000 1.087 370 S CA -1.359 56.491 58.200 -0.583 0.000 1.012 370 S CB 1.433 64.389 63.200 -0.407 0.000 1.044 370 S HN 0.143 nan 8.310 nan 0.000 0.485 371 P HA 0.155 nan 4.420 nan 0.000 0.249 371 P C -0.520 176.827 177.300 0.077 0.000 1.229 371 P CA -0.111 62.937 63.100 -0.086 0.000 0.788 371 P CB -0.210 31.449 31.700 -0.069 0.000 1.072 372 N N 1.558 120.363 118.700 0.175 0.000 2.518 372 N HA 0.078 4.814 4.740 -0.007 0.000 0.266 372 N C 0.300 175.996 175.510 0.310 0.000 1.196 372 N CA 0.061 53.266 53.050 0.258 0.000 0.947 372 N CB 0.674 39.330 38.487 0.282 0.000 1.098 372 N HN 0.082 nan 8.380 nan 0.000 0.450 373 K N 1.165 121.669 120.400 0.174 0.000 2.484 373 K HA 0.063 4.379 4.320 -0.007 0.000 0.280 373 K C -0.488 176.150 176.600 0.064 0.000 1.013 373 K CA 0.514 56.873 56.287 0.120 0.000 1.029 373 K CB 0.285 32.825 32.500 0.067 0.000 0.902 373 K HN 0.469 nan 8.250 nan 0.000 0.481 374 F N 3.533 123.349 119.950 -0.223 0.000 2.574 374 F HA 0.368 4.891 4.527 -0.007 0.000 0.313 374 F C -1.309 174.353 175.800 -0.230 0.000 1.130 374 F CA -0.714 57.014 58.000 -0.453 0.000 0.936 374 F CB 1.308 39.472 39.000 -1.393 0.000 1.219 374 F HN 0.465 nan 8.300 nan 0.000 0.445 375 K N 5.049 124.864 120.400 -0.976 0.000 2.512 375 K HA 0.806 5.122 4.320 -0.007 0.000 0.263 375 K C -2.421 173.690 176.600 -0.815 0.000 0.966 375 K CA -1.102 54.663 56.287 -0.869 0.000 0.851 375 K CB 2.437 34.789 32.500 -0.247 0.000 1.395 375 K HN 0.588 nan 8.250 nan 0.000 0.440 376 V N 2.487 122.128 119.914 -0.455 0.000 2.735 376 V HA 0.748 4.863 4.120 -0.007 0.000 0.310 376 V C -1.983 174.221 176.094 0.183 0.000 1.061 376 V CA -0.347 61.887 62.300 -0.110 0.000 0.913 376 V CB 1.394 33.207 31.823 -0.017 0.000 1.005 376 V HN 0.878 nan 8.190 nan 0.000 0.428 377 Y N 3.181 123.586 120.300 0.176 0.000 2.638 377 Y HA 0.723 5.270 4.550 -0.006 0.000 0.335 377 Y C -0.886 175.200 175.900 0.310 0.000 1.155 377 Y CA -1.354 56.861 58.100 0.191 0.000 1.046 377 Y CB 1.820 40.313 38.460 0.055 0.000 1.303 377 Y HN 0.720 nan 8.280 nan 0.000 0.460 378 M N 1.991 121.772 119.600 0.301 0.000 2.436 378 M HA 0.671 5.147 4.480 -0.007 0.000 0.331 378 M C -0.033 176.365 176.300 0.163 0.000 1.135 378 M CA -0.213 55.090 55.300 0.006 0.000 0.987 378 M CB 1.975 34.454 32.600 -0.201 0.000 1.687 378 M HN 1.120 nan 8.290 nan 0.000 0.445 379 G N 1.547 110.451 108.800 0.172 0.000 2.766 379 G HA2 0.194 4.150 3.960 -0.007 0.000 0.206 379 G HA3 0.194 4.150 3.960 -0.007 0.000 0.206 379 G C -0.522 174.389 174.900 0.018 0.000 2.072 379 G CA -0.291 44.891 45.100 0.137 0.000 0.798 379 G HN 0.808 nan 8.290 nan 0.000 0.703 380 H N 0.186 119.283 119.070 0.045 0.000 3.034 380 H HA 0.402 4.953 4.556 -0.007 0.000 0.324 380 H C 0.393 175.686 175.328 -0.057 0.000 1.015 380 H CA 0.259 56.301 56.048 -0.010 0.000 1.429 380 H CB 0.804 30.560 29.762 -0.009 0.000 1.429 380 H HN 0.486 nan 8.280 nan 0.000 0.585 381 G N 2.468 111.323 108.800 0.091 0.000 3.329 381 G HA2 0.436 4.392 3.960 -0.007 0.000 0.313 381 G HA3 0.436 4.392 3.960 -0.007 0.000 0.313 381 G C -0.142 174.784 174.900 0.042 0.000 1.611 381 G CA -0.421 44.696 45.100 0.030 0.000 0.991 381 G HN 0.811 nan 8.290 nan 0.000 0.508 382 G N 0.864 109.692 108.800 0.046 0.000 2.389 382 G HA2 0.582 4.538 3.960 -0.007 0.000 0.328 382 G HA3 0.582 4.538 3.960 -0.007 0.000 0.328 382 G C -0.202 174.732 174.900 0.057 0.000 1.133 382 G CA -0.719 44.403 45.100 0.036 0.000 0.891 382 G HN 0.461 nan 8.290 nan 0.000 0.485 383 K N 2.319 122.755 120.400 0.060 0.000 2.144 383 K HA 0.344 4.660 4.320 -0.007 0.000 0.270 383 K C -1.991 174.673 176.600 0.107 0.000 1.005 383 K CA -1.299 55.037 56.287 0.081 0.000 0.932 383 K CB 1.313 33.861 32.500 0.081 0.000 1.021 383 K HN 0.316 nan 8.250 nan 0.000 0.462 384 P HA -0.003 nan 4.420 nan 0.000 0.272 384 P C -1.233 176.202 177.300 0.225 0.000 1.254 384 P CA -0.217 62.968 63.100 0.143 0.000 0.795 384 P CB 0.387 32.143 31.700 0.094 0.000 1.022 385 W N 0.659 121.961 121.300 0.003 0.000 3.259 385 W HA 0.501 5.157 4.660 -0.008 0.000 0.331 385 W C -2.367 174.156 176.519 0.006 0.000 1.144 385 W CA -0.531 56.821 57.345 0.011 0.000 1.227 385 W CB 1.317 30.785 29.460 0.014 0.000 1.371 385 W HN 0.127 nan 8.180 nan 0.000 0.491 386 V N 5.028 124.528 119.914 -0.691 0.000 2.638 386 V HA 0.608 4.724 4.120 -0.007 0.000 0.306 386 V C -0.309 175.306 176.094 -0.798 0.000 1.052 386 V CA -0.776 61.061 62.300 -0.771 0.000 0.885 386 V CB 1.288 32.938 31.823 -0.288 0.000 0.999 386 V HN 0.579 nan 8.190 nan 0.000 0.424 387 S N 1.618 116.869 115.700 -0.748 0.000 2.681 387 S HA 0.493 4.958 4.470 -0.007 0.000 0.299 387 S C -0.857 173.634 174.600 -0.181 0.000 1.113 387 S CA -0.523 57.521 58.200 -0.260 0.000 1.013 387 S CB 1.639 64.880 63.200 0.069 0.000 1.076 387 S HN 0.909 nan 8.310 nan 0.000 0.534 388 D N 2.012 122.320 120.400 -0.155 0.000 2.365 388 D HA 0.197 4.833 4.640 -0.007 0.000 0.237 388 D C 0.786 176.782 176.300 -0.506 0.000 1.190 388 D CA -0.660 53.150 54.000 -0.316 0.000 0.867 388 D CB -0.030 40.671 40.800 -0.165 0.000 1.050 388 D HN 0.469 nan 8.370 nan 0.000 0.491 389 F N 2.116 121.641 119.950 -0.708 0.000 2.802 389 F HA 0.236 4.760 4.527 -0.006 0.000 0.300 389 F C 0.761 176.250 175.800 -0.519 0.000 1.168 389 F CA -0.213 57.117 58.000 -1.116 0.000 1.433 389 F CB -0.816 37.496 39.000 -1.146 0.000 1.115 389 F HN 0.205 nan 8.300 nan 0.000 0.582 390 N N -0.874 117.520 118.700 -0.509 0.000 2.322 390 N HA -0.088 4.648 4.740 -0.007 0.000 0.194 390 N C 0.351 175.838 175.510 -0.038 0.000 1.126 390 N CA -0.112 52.809 53.050 -0.215 0.000 0.845 390 N CB -0.221 38.076 38.487 -0.316 0.000 0.976 390 N HN 0.275 nan 8.380 nan 0.000 0.475 391 H N 1.651 120.695 119.070 -0.044 0.000 2.707 391 H HA 0.052 4.604 4.556 -0.007 0.000 0.359 391 H C -1.471 173.978 175.328 0.203 0.000 1.113 391 H CA -1.306 54.809 56.048 0.113 0.000 1.422 391 H CB 1.323 31.216 29.762 0.220 0.000 1.443 391 H HN 0.024 nan 8.280 nan 0.000 0.591 392 P HA -0.185 nan 4.420 nan 0.000 0.217 392 P C 1.438 178.961 177.300 0.372 0.000 1.148 392 P CA 1.369 64.585 63.100 0.193 0.000 0.828 392 P CB -0.121 31.618 31.700 0.065 0.000 0.783 393 H N -1.192 118.209 119.070 0.552 0.000 2.321 393 H HA -0.213 4.339 4.556 -0.007 0.000 0.295 393 H C 1.594 177.034 175.328 0.187 0.000 1.102 393 H CA 1.353 57.554 56.048 0.254 0.000 1.266 393 H CB -0.270 29.666 29.762 0.289 0.000 1.363 393 H HN 0.089 nan 8.280 nan 0.000 0.492 394 Y N 0.580 120.984 120.300 0.173 0.000 2.497 394 Y HA -0.155 4.391 4.550 -0.007 0.000 0.292 394 Y C 2.599 178.535 175.900 0.060 0.000 1.137 394 Y CA 0.659 58.797 58.100 0.065 0.000 1.285 394 Y CB 0.036 38.568 38.460 0.120 0.000 0.991 394 Y HN 0.302 nan 8.280 nan 0.000 0.556 395 Q N -0.430 119.493 119.800 0.205 0.000 2.123 395 Q HA -0.062 4.274 4.340 -0.007 0.000 0.199 395 Q C 2.579 178.622 176.000 0.071 0.000 0.966 395 Q CA 1.154 57.027 55.803 0.116 0.000 0.845 395 Q CB -0.711 28.084 28.738 0.094 0.000 0.907 395 Q HN 0.488 nan 8.270 nan 0.000 0.439 396 A N 0.780 123.629 122.820 0.049 0.000 1.902 396 A HA -0.088 4.227 4.320 -0.007 0.000 0.217 396 A C 2.321 179.964 177.584 0.098 0.000 1.181 396 A CA 1.841 53.889 52.037 0.019 0.000 0.623 396 A CB -1.035 17.919 19.000 -0.077 0.000 0.818 396 A HN 0.436 nan 8.150 nan 0.000 0.443 397 G N -0.707 108.134 108.800 0.069 0.000 2.404 397 G HA2 -0.225 3.731 3.960 -0.007 0.000 0.215 397 G HA3 -0.225 3.731 3.960 -0.007 0.000 0.215 397 G C 1.719 176.651 174.900 0.053 0.000 1.174 397 G CA 1.014 46.143 45.100 0.049 0.000 0.780 397 G HN 0.570 nan 8.290 nan 0.000 0.537 398 R N 0.384 120.914 120.500 0.050 0.000 2.080 398 R HA -0.063 4.273 4.340 -0.007 0.000 0.236 398 R C 2.759 179.099 176.300 0.067 0.000 1.137 398 R CA 1.519 57.651 56.100 0.053 0.000 0.943 398 R CB -0.246 30.091 30.300 0.061 0.000 0.846 398 R HN 0.279 nan 8.270 nan 0.000 0.431 399 R N -0.242 120.304 120.500 0.077 0.000 2.096 399 R HA -0.070 4.266 4.340 -0.007 0.000 0.235 399 R C 2.341 178.712 176.300 0.117 0.000 1.127 399 R CA 1.182 57.335 56.100 0.087 0.000 0.968 399 R CB -0.335 30.014 30.300 0.081 0.000 0.861 399 R HN 0.294 nan 8.270 nan 0.000 0.440 400 A N 1.404 124.309 122.820 0.142 0.000 1.902 400 A HA -0.115 4.201 4.320 -0.007 0.000 0.217 400 A C 2.189 179.871 177.584 0.163 0.000 1.181 400 A CA 1.135 53.279 52.037 0.179 0.000 0.623 400 A CB -0.448 18.691 19.000 0.231 0.000 0.818 400 A HN 0.157 nan 8.150 nan 0.000 0.443 401 L N -1.038 120.280 121.223 0.158 0.000 2.072 401 L HA -0.136 4.200 4.340 -0.007 0.000 0.205 401 L C 2.549 179.546 176.870 0.212 0.000 1.079 401 L CA 1.665 56.646 54.840 0.235 0.000 0.752 401 L CB -0.366 41.776 42.059 0.138 0.000 0.906 401 L HN 0.346 nan 8.230 nan 0.000 0.436 402 K N 0.070 120.545 120.400 0.125 0.000 2.032 402 K HA -0.174 4.142 4.320 -0.007 0.000 0.209 402 K C 2.003 178.659 176.600 0.092 0.000 1.048 402 K CA 2.049 58.395 56.287 0.097 0.000 0.927 402 K CB -0.401 32.139 32.500 0.067 0.000 0.712 402 K HN 0.105 nan 8.250 nan 0.000 0.441 403 T N -0.166 114.445 114.554 0.096 0.000 2.708 403 T HA -0.106 4.240 4.350 -0.007 0.000 0.266 403 T C 1.741 176.487 174.700 0.077 0.000 1.037 403 T CA 1.631 63.790 62.100 0.098 0.000 1.146 403 T CB -0.164 68.785 68.868 0.135 0.000 0.865 403 T HN 0.011 nan 8.240 nan 0.000 0.435 404 V N -0.106 119.800 119.914 -0.013 0.000 2.446 404 V HA 0.059 4.175 4.120 -0.007 0.000 0.244 404 V C 1.698 177.510 176.094 -0.470 0.000 1.039 404 V CA 1.356 63.456 62.300 -0.334 0.000 1.045 404 V CB -0.463 30.986 31.823 -0.623 0.000 0.681 404 V HN 0.407 nan 8.190 nan 0.000 0.459 405 F N 0.220 120.194 119.950 0.039 0.000 2.721 405 F HA 0.487 5.010 4.527 -0.006 0.000 0.301 405 F C 1.929 177.748 175.800 0.032 0.000 1.096 405 F CA 0.553 58.581 58.000 0.046 0.000 1.308 405 F CB -0.039 38.989 39.000 0.046 0.000 1.086 405 F HN 0.240 nan 8.300 nan 0.000 0.587 406 G N 0.820 109.703 108.800 0.138 0.000 2.184 406 G HA2 -0.250 3.706 3.960 -0.007 0.000 0.264 406 G HA3 -0.250 3.706 3.960 -0.007 0.000 0.264 406 G C 0.026 174.975 174.900 0.083 0.000 0.975 406 G CA 0.456 45.611 45.100 0.093 0.000 0.642 406 G HN 0.479 nan 8.290 nan 0.000 0.536 407 V N -0.417 119.553 119.914 0.093 0.000 2.876 407 V HA 0.729 4.845 4.120 -0.007 0.000 0.312 407 V C -0.381 175.721 176.094 0.012 0.000 1.085 407 V CA -1.112 61.213 62.300 0.041 0.000 0.945 407 V CB 1.927 33.764 31.823 0.024 0.000 1.017 407 V HN 0.168 nan 8.190 nan 0.000 0.428 408 E N 5.975 126.171 120.200 -0.007 0.000 2.480 408 E HA 0.221 4.567 4.350 -0.007 0.000 0.258 408 E C -2.358 174.201 176.600 -0.069 0.000 0.984 408 E CA -1.304 55.081 56.400 -0.025 0.000 0.930 408 E CB 0.641 30.325 29.700 -0.026 0.000 0.936 408 E HN 0.625 nan 8.360 nan 0.000 0.466 409 P HA 0.147 nan 4.420 nan 0.000 0.276 409 P C -0.403 176.824 177.300 -0.122 0.000 1.244 409 P CA -0.441 62.562 63.100 -0.161 0.000 0.801 409 P CB 0.900 32.501 31.700 -0.165 0.000 1.006 410 D N 0.841 121.158 120.400 -0.138 0.000 2.304 410 D HA 0.263 4.899 4.640 -0.007 0.000 0.247 410 D C 0.152 176.402 176.300 -0.083 0.000 1.089 410 D CA -0.030 53.921 54.000 -0.082 0.000 0.910 410 D CB 0.542 41.320 40.800 -0.036 0.000 1.199 410 D HN 0.238 nan 8.370 nan 0.000 0.426 411 L N 1.754 122.924 121.223 -0.089 0.000 2.265 411 L HA 0.306 4.642 4.340 -0.007 0.000 0.288 411 L C 0.718 177.586 176.870 -0.003 0.000 1.058 411 L CA -0.285 54.512 54.840 -0.072 0.000 0.809 411 L CB 0.910 42.745 42.059 -0.373 0.000 1.179 411 L HN 0.405 nan 8.230 nan 0.000 0.429 412 T N 0.465 114.942 114.554 -0.128 0.000 2.907 412 T HA 0.635 4.980 4.350 -0.007 0.000 0.292 412 T C -0.236 173.753 174.700 -1.184 0.000 1.043 412 T CA -1.094 60.622 62.100 -0.640 0.000 1.003 412 T CB 2.006 70.631 68.868 -0.405 0.000 1.084 412 T HN 0.436 nan 8.240 nan 0.000 0.483 413 R N 0.647 119.880 120.500 -2.112 0.000 2.573 413 R HA 0.635 4.971 4.340 -0.007 0.000 0.272 413 R C 0.015 175.515 176.300 -1.334 0.000 1.009 413 R CA -0.867 54.270 56.100 -1.605 0.000 1.059 413 R CB 1.132 30.624 30.300 -1.345 0.000 1.112 413 R HN 0.670 nan 8.270 nan 0.000 0.517 414 E N -0.580 119.254 120.200 -0.610 0.000 2.320 414 E HA 0.211 4.556 4.350 -0.007 0.000 0.264 414 E C 0.425 176.988 176.600 -0.062 0.000 0.923 414 E CA -0.585 55.658 56.400 -0.262 0.000 0.796 414 E CB 2.017 31.670 29.700 -0.079 0.000 1.262 414 E HN 0.812 nan 8.360 nan 0.000 0.428 415 G N 1.017 109.860 108.800 0.072 0.000 2.551 415 G HA2 0.016 3.972 3.960 -0.007 0.000 0.216 415 G HA3 0.016 3.972 3.960 -0.007 0.000 0.216 415 G C 0.682 175.651 174.900 0.116 0.000 1.137 415 G CA 0.514 45.690 45.100 0.127 0.000 0.798 415 G HN 0.459 nan 8.290 nan 0.000 0.536 416 G N -0.493 108.372 108.800 0.107 0.000 2.563 416 G HA2 0.454 4.410 3.960 -0.007 0.000 0.283 416 G HA3 0.454 4.410 3.960 -0.007 0.000 0.283 416 G C -0.651 174.306 174.900 0.094 0.000 1.309 416 G CA -0.148 45.013 45.100 0.102 0.000 1.022 416 G HN 0.183 nan 8.290 nan 0.000 0.501 417 S N -0.852 114.896 115.700 0.080 0.000 2.614 417 S HA 0.485 4.951 4.470 -0.007 0.000 0.288 417 S C -0.673 173.945 174.600 0.030 0.000 1.137 417 S CA -0.288 57.949 58.200 0.062 0.000 0.992 417 S CB 1.375 64.608 63.200 0.054 0.000 1.026 417 S HN 0.444 nan 8.310 nan 0.000 0.486 418 I N 4.155 124.728 120.570 0.005 0.000 2.537 418 I HA 0.280 4.446 4.170 -0.007 0.000 0.276 418 I C -2.014 174.038 176.117 -0.108 0.000 1.063 418 I CA -2.222 59.058 61.300 -0.035 0.000 1.144 418 I CB 1.802 39.799 38.000 -0.005 0.000 1.252 418 I HN 0.357 nan 8.210 nan 0.000 0.480 419 P HA -0.238 nan 4.420 nan 0.000 0.218 419 P C 1.742 178.930 177.300 -0.187 0.000 1.154 419 P CA 1.161 64.194 63.100 -0.111 0.000 0.872 419 P CB 0.377 32.013 31.700 -0.108 0.000 0.790 420 V N -0.433 119.302 119.914 -0.298 0.000 3.078 420 V HA -0.176 3.940 4.120 -0.007 0.000 0.265 420 V C 2.161 177.988 176.094 -0.444 0.000 1.122 420 V CA 2.420 64.437 62.300 -0.472 0.000 1.141 420 V CB -1.608 29.788 31.823 -0.711 0.000 0.735 420 V HN 0.330 nan 8.190 nan 0.000 0.498 421 T N -1.763 112.550 114.554 -0.403 0.000 2.746 421 T HA -0.224 4.121 4.350 -0.007 0.000 0.267 421 T C 1.854 176.283 174.700 -0.452 0.000 1.039 421 T CA 1.792 63.548 62.100 -0.573 0.000 1.142 421 T CB -0.472 67.702 68.868 -1.157 0.000 0.866 421 T HN 0.376 nan 8.240 nan 0.000 0.444 422 L N 1.700 122.790 121.223 -0.222 0.000 2.093 422 L HA 0.048 4.383 4.340 -0.007 0.000 0.208 422 L C 2.642 179.485 176.870 -0.044 0.000 1.085 422 L CA 1.868 56.723 54.840 0.025 0.000 0.755 422 L CB -1.236 40.895 42.059 0.120 0.000 0.904 422 L HN 0.290 nan 8.230 nan 0.000 0.435 423 T N -0.452 113.989 114.554 -0.189 0.000 2.720 423 T HA -0.202 4.144 4.350 -0.007 0.000 0.268 423 T C 1.669 176.058 174.700 -0.518 0.000 1.037 423 T CA 1.968 63.849 62.100 -0.365 0.000 1.144 423 T CB -0.496 68.051 68.868 -0.535 0.000 0.864 423 T HN 0.198 nan 8.240 nan 0.000 0.444 424 F N 1.300 121.012 119.950 -0.397 0.000 2.102 424 F HA -0.061 4.462 4.527 -0.007 0.000 0.298 424 F C 2.755 178.417 175.800 -0.230 0.000 1.105 424 F CA 1.009 58.779 58.000 -0.384 0.000 1.239 424 F CB -0.881 37.903 39.000 -0.361 0.000 0.991 424 F HN 0.143 nan 8.300 nan 0.000 0.474 425 Q N 0.292 120.137 119.800 0.074 0.000 2.077 425 Q HA -0.245 4.090 4.340 -0.007 0.000 0.206 425 Q C 2.035 178.079 176.000 0.073 0.000 0.989 425 Q CA 2.302 58.178 55.803 0.121 0.000 0.853 425 Q CB -0.135 28.751 28.738 0.247 0.000 0.907 425 Q HN 0.493 nan 8.270 nan 0.000 0.418 426 E N -0.441 119.789 120.200 0.050 0.000 2.028 426 E HA -0.130 4.216 4.350 -0.007 0.000 0.190 426 E C 1.972 178.610 176.600 0.065 0.000 0.984 426 E CA 0.835 57.296 56.400 0.100 0.000 0.800 426 E CB -0.195 29.635 29.700 0.217 0.000 0.758 426 E HN 0.485 nan 8.360 nan 0.000 0.448 427 A N 0.943 123.669 122.820 -0.157 0.000 1.933 427 A HA -0.178 4.137 4.320 -0.007 0.000 0.218 427 A C 2.374 179.901 177.584 -0.095 0.000 1.175 427 A CA 2.198 54.084 52.037 -0.252 0.000 0.628 427 A CB -0.764 17.733 19.000 -0.837 0.000 0.814 427 A HN 0.416 nan 8.150 nan 0.000 0.444 428 T N -5.408 109.100 114.554 -0.077 0.000 3.040 428 T HA 0.389 4.735 4.350 -0.007 0.000 0.252 428 T C 1.598 176.295 174.700 -0.004 0.000 1.064 428 T CA 1.148 63.233 62.100 -0.025 0.000 1.110 428 T CB -0.043 68.813 68.868 -0.019 0.000 0.921 428 T HN 1.671 nan 8.240 nan 0.000 0.480 429 G N 1.851 110.659 108.800 0.013 0.000 2.175 429 G HA2 -0.243 3.712 3.960 -0.007 0.000 0.265 429 G HA3 -0.243 3.712 3.960 -0.007 0.000 0.265 429 G C 0.128 175.033 174.900 0.008 0.000 0.979 429 G CA 0.462 45.576 45.100 0.024 0.000 0.663 429 G HN 0.624 nan 8.290 nan 0.000 0.533 430 K N 0.432 120.822 120.400 -0.017 0.000 2.090 430 K HA 0.305 4.621 4.320 -0.007 0.000 0.249 430 K C 0.367 176.941 176.600 -0.043 0.000 0.995 430 K CA -0.984 55.260 56.287 -0.073 0.000 0.914 430 K CB 0.437 32.856 32.500 -0.134 0.000 1.057 430 K HN 0.244 nan 8.250 nan 0.000 0.462 431 N N 0.933 119.554 118.700 -0.131 0.000 2.497 431 N HA 0.076 4.812 4.740 -0.007 0.000 0.271 431 N C -1.158 174.450 175.510 0.163 0.000 1.142 431 N CA -0.121 52.900 53.050 -0.048 0.000 0.965 431 N CB 0.763 38.994 38.487 -0.426 0.000 1.077 431 N HN 0.044 nan 8.380 nan 0.000 0.462 432 V N 5.162 125.279 119.914 0.339 0.000 2.370 432 V HA 0.400 4.515 4.120 -0.007 0.000 0.283 432 V C 0.206 176.615 176.094 0.524 0.000 1.023 432 V CA -0.523 61.993 62.300 0.361 0.000 0.857 432 V CB 1.257 33.241 31.823 0.269 0.000 0.985 432 V HN 0.694 nan 8.190 nan 0.000 0.443 433 M N 5.313 125.073 119.600 0.267 0.000 2.395 433 M HA 0.637 5.113 4.480 -0.007 0.000 0.307 433 M C -2.003 174.287 176.300 -0.016 0.000 1.091 433 M CA -0.787 54.499 55.300 -0.024 0.000 0.919 433 M CB 1.938 34.114 32.600 -0.706 0.000 1.662 433 M HN 0.474 nan 8.290 nan 0.000 0.440 434 L N 5.495 126.757 121.223 0.066 0.000 2.287 434 L HA 0.513 4.849 4.340 -0.007 0.000 0.287 434 L C -1.148 175.684 176.870 -0.063 0.000 1.022 434 L CA 0.038 54.887 54.840 0.015 0.000 0.814 434 L CB 1.553 43.664 42.059 0.087 0.000 1.217 434 L HN 0.645 nan 8.230 nan 0.000 0.420 435 L N 6.856 128.017 121.223 -0.103 0.000 2.301 435 L HA 0.446 4.782 4.340 -0.007 0.000 0.278 435 L C -2.105 174.718 176.870 -0.078 0.000 1.022 435 L CA -1.762 53.002 54.840 -0.127 0.000 0.854 435 L CB 1.369 43.293 42.059 -0.226 0.000 1.226 435 L HN 0.373 nan 8.230 nan 0.000 0.429 436 P HA 0.060 nan 4.420 nan 0.000 0.276 436 P C 0.480 177.840 177.300 0.100 0.000 1.230 436 P CA -0.171 62.935 63.100 0.011 0.000 0.776 436 P CB 2.355 34.123 31.700 0.114 0.000 0.888 437 V N 2.980 122.903 119.914 0.016 0.000 2.672 437 V HA 0.119 4.234 4.120 -0.007 0.000 0.242 437 V C 1.594 177.673 176.094 -0.025 0.000 1.059 437 V CA 1.619 63.938 62.300 0.032 0.000 1.081 437 V CB -0.645 31.162 31.823 -0.026 0.000 0.752 437 V HN 0.703 nan 8.190 nan 0.000 0.472 438 G N -0.189 108.605 108.800 -0.010 0.000 2.599 438 G HA2 0.400 4.356 3.960 -0.007 0.000 0.264 438 G HA3 0.400 4.356 3.960 -0.007 0.000 0.264 438 G C -0.081 174.747 174.900 -0.119 0.000 1.200 438 G CA -0.041 45.063 45.100 0.007 0.000 0.896 438 G HN 0.321 nan 8.290 nan 0.000 0.536 439 S N -1.089 114.508 115.700 -0.172 0.000 2.707 439 S HA 0.466 4.932 4.470 -0.007 0.000 0.276 439 S C 1.615 176.233 174.600 0.029 0.000 1.179 439 S CA 0.053 58.112 58.200 -0.235 0.000 0.992 439 S CB 1.551 64.575 63.200 -0.293 0.000 1.030 439 S HN 0.915 nan 8.310 nan 0.000 0.554 440 A N 0.763 123.637 122.820 0.089 0.000 2.168 440 A HA -0.030 4.286 4.320 -0.007 0.000 0.215 440 A C 0.979 178.606 177.584 0.072 0.000 1.152 440 A CA 1.284 53.423 52.037 0.170 0.000 0.716 440 A CB -0.415 18.747 19.000 0.271 0.000 0.794 440 A HN 0.771 nan 8.150 nan 0.000 0.465 441 D N -2.120 118.272 120.400 -0.013 0.000 2.599 441 D HA 0.084 4.720 4.640 -0.007 0.000 0.249 441 D C -0.153 176.081 176.300 -0.111 0.000 1.313 441 D CA -0.141 53.828 54.000 -0.052 0.000 0.815 441 D CB -0.316 40.465 40.800 -0.031 0.000 1.077 441 D HN 0.053 nan 8.370 nan 0.000 0.492 442 D N 1.290 121.599 120.400 -0.151 0.000 2.219 442 D HA 0.077 4.713 4.640 -0.007 0.000 0.205 442 D C 1.652 177.847 176.300 -0.175 0.000 0.970 442 D CA 1.697 55.594 54.000 -0.170 0.000 0.851 442 D CB -0.256 40.454 40.800 -0.150 0.000 0.943 442 D HN 0.498 nan 8.370 nan 0.000 0.488 443 G N 0.411 109.090 108.800 -0.201 0.000 2.298 443 G HA2 -0.171 3.784 3.960 -0.007 0.000 0.287 443 G HA3 -0.171 3.784 3.960 -0.007 0.000 0.287 443 G C 0.393 175.217 174.900 -0.127 0.000 1.075 443 G CA 0.188 45.187 45.100 -0.168 0.000 0.960 443 G HN 0.558 nan 8.290 nan 0.000 0.502 444 A N 0.225 122.935 122.820 -0.182 0.000 2.567 444 A HA 0.472 4.788 4.320 -0.007 0.000 0.240 444 A C 1.425 179.101 177.584 0.153 0.000 1.053 444 A CA 1.496 53.534 52.037 0.002 0.000 0.755 444 A CB -0.261 18.694 19.000 -0.075 0.000 0.978 444 A HN 1.625 nan 8.150 nan 0.000 0.507 445 H N -0.471 118.612 119.070 0.022 0.000 3.415 445 H HA -0.168 4.384 4.556 -0.007 0.000 0.213 445 H C 0.661 176.000 175.328 0.018 0.000 1.091 445 H CA 0.753 56.824 56.048 0.039 0.000 1.182 445 H CB -1.345 28.438 29.762 0.035 0.000 1.160 445 H HN 0.697 nan 8.280 nan 0.000 0.319 446 S N -0.183 115.559 115.700 0.070 0.000 2.766 446 S HA 0.416 4.882 4.470 -0.007 0.000 0.307 446 S C -0.140 174.309 174.600 -0.251 0.000 1.121 446 S CA -0.807 57.356 58.200 -0.062 0.000 0.980 446 S CB 1.667 64.797 63.200 -0.117 0.000 1.159 446 S HN 0.257 nan 8.310 nan 0.000 0.546 447 Q N 1.708 121.228 119.800 -0.465 0.000 2.373 447 Q HA 0.376 4.712 4.340 -0.007 0.000 0.255 447 Q C -0.120 175.171 176.000 -1.181 0.000 0.980 447 Q CA 0.270 55.375 55.803 -1.164 0.000 0.882 447 Q CB 0.073 28.363 28.738 -0.746 0.000 1.249 447 Q HN 0.658 nan 8.270 nan 0.000 0.438 448 N N -0.070 117.453 118.700 -1.962 0.000 2.747 448 N HA -0.219 4.516 4.740 -0.007 0.000 0.249 448 N C -0.932 174.421 175.510 -0.262 0.000 1.107 448 N CA 1.046 53.636 53.050 -0.767 0.000 0.707 448 N CB -1.163 37.129 38.487 -0.325 0.000 1.054 448 N HN 0.746 nan 8.380 nan 0.000 0.555 449 E N 0.836 120.817 120.200 -0.366 0.000 2.608 449 E HA 0.012 4.357 4.350 -0.007 0.000 0.259 449 E C 0.294 176.893 176.600 -0.001 0.000 0.951 449 E CA 0.321 56.683 56.400 -0.064 0.000 0.945 449 E CB 0.416 30.172 29.700 0.094 0.000 0.916 449 E HN 0.249 nan 8.360 nan 0.000 0.477 450 K N 3.510 123.815 120.400 -0.158 0.000 2.466 450 K HA 0.538 4.854 4.320 -0.007 0.000 0.260 450 K C -1.746 174.717 176.600 -0.228 0.000 1.011 450 K CA -1.061 55.034 56.287 -0.320 0.000 0.871 450 K CB 1.019 32.965 32.500 -0.922 0.000 1.404 450 K HN 0.328 nan 8.250 nan 0.000 0.450 451 L N 1.557 122.636 121.223 -0.240 0.000 2.376 451 L HA 0.508 4.844 4.340 -0.007 0.000 0.275 451 L C -1.391 175.360 176.870 -0.199 0.000 0.987 451 L CA -0.335 54.396 54.840 -0.181 0.000 0.828 451 L CB 1.441 43.410 42.059 -0.151 0.000 1.249 451 L HN 0.654 nan 8.230 nan 0.000 0.409 452 N N 3.656 122.248 118.700 -0.181 0.000 2.412 452 N HA 0.025 4.760 4.740 -0.007 0.000 0.254 452 N C 1.043 176.507 175.510 -0.078 0.000 1.232 452 N CA 0.149 53.109 53.050 -0.150 0.000 0.880 452 N CB 0.722 39.114 38.487 -0.157 0.000 1.076 452 N HN 0.639 nan 8.380 nan 0.000 0.458 453 R N 1.872 122.342 120.500 -0.050 0.000 2.103 453 R HA -0.191 4.144 4.340 -0.007 0.000 0.242 453 R C 1.661 177.970 176.300 0.015 0.000 1.142 453 R CA 1.292 57.404 56.100 0.019 0.000 0.960 453 R CB -0.305 29.997 30.300 0.004 0.000 0.858 453 R HN 0.531 nan 8.270 nan 0.000 0.439 454 L N 1.732 122.936 121.223 -0.032 0.000 1.989 454 L HA -0.199 4.137 4.340 -0.007 0.000 0.211 454 L C 1.870 178.724 176.870 -0.026 0.000 1.071 454 L CA 1.971 56.787 54.840 -0.041 0.000 0.749 454 L CB -0.680 41.357 42.059 -0.038 0.000 0.890 454 L HN 0.296 nan 8.230 nan 0.000 0.431 455 N N -1.570 117.100 118.700 -0.051 0.000 2.104 455 N HA -0.288 4.448 4.740 -0.007 0.000 0.190 455 N C 1.915 177.444 175.510 0.031 0.000 1.024 455 N CA 1.777 54.797 53.050 -0.051 0.000 0.853 455 N CB -0.383 37.990 38.487 -0.190 0.000 1.008 455 N HN 0.389 nan 8.380 nan 0.000 0.424 456 Y N 1.988 122.221 120.300 -0.111 0.000 2.128 456 Y HA -0.162 4.384 4.550 -0.007 0.000 0.284 456 Y C 2.179 177.997 175.900 -0.137 0.000 1.154 456 Y CA 1.270 59.303 58.100 -0.112 0.000 1.149 456 Y CB -0.308 38.089 38.460 -0.106 0.000 0.976 456 Y HN -0.021 nan 8.280 nan 0.000 0.505 457 I N -0.054 120.366 120.570 -0.251 0.000 2.296 457 I HA -0.135 4.031 4.170 -0.007 0.000 0.242 457 I C 2.201 178.099 176.117 -0.365 0.000 1.087 457 I CA 1.087 62.131 61.300 -0.426 0.000 1.393 457 I CB -1.383 36.412 38.000 -0.341 0.000 1.093 457 I HN 0.151 nan 8.210 nan 0.000 0.421 458 E N 1.076 121.124 120.200 -0.254 0.000 2.160 458 E HA -0.143 4.203 4.350 -0.007 0.000 0.195 458 E C 2.245 178.711 176.600 -0.224 0.000 0.991 458 E CA 1.238 57.455 56.400 -0.305 0.000 0.810 458 E CB -0.482 29.097 29.700 -0.203 0.000 0.742 458 E HN 0.527 nan 8.360 nan 0.000 0.466 459 G N 0.590 109.349 108.800 -0.068 0.000 2.408 459 G HA2 -0.240 3.716 3.960 -0.007 0.000 0.217 459 G HA3 -0.240 3.716 3.960 -0.007 0.000 0.217 459 G C 1.699 176.494 174.900 -0.176 0.000 1.150 459 G CA 1.313 46.394 45.100 -0.030 0.000 0.776 459 G HN 0.241 nan 8.290 nan 0.000 0.542 460 T N 0.855 115.251 114.554 -0.264 0.000 2.746 460 T HA -0.075 4.271 4.350 -0.007 0.000 0.267 460 T C 2.342 176.914 174.700 -0.213 0.000 1.039 460 T CA 1.452 63.397 62.100 -0.258 0.000 1.142 460 T CB -0.134 68.530 68.868 -0.339 0.000 0.866 460 T HN 0.339 nan 8.240 nan 0.000 0.444 461 K N 0.906 121.104 120.400 -0.337 0.000 2.097 461 K HA 0.066 4.382 4.320 -0.007 0.000 0.205 461 K C 2.412 178.878 176.600 -0.223 0.000 1.050 461 K CA 0.927 56.936 56.287 -0.462 0.000 0.938 461 K CB -0.271 31.565 32.500 -1.107 0.000 0.718 461 K HN 0.304 nan 8.250 nan 0.000 0.442 462 M N 1.374 120.852 119.600 -0.204 0.000 2.117 462 M HA -0.183 4.292 4.480 -0.007 0.000 0.262 462 M C 1.884 178.210 176.300 0.044 0.000 1.065 462 M CA 1.706 56.988 55.300 -0.029 0.000 1.114 462 M CB -0.218 32.424 32.600 0.071 0.000 1.361 462 M HN 0.126 nan 8.290 nan 0.000 0.408 463 L N 0.470 121.645 121.223 -0.080 0.000 2.046 463 L HA -0.163 4.172 4.340 -0.007 0.000 0.208 463 L C 2.873 179.886 176.870 0.237 0.000 1.077 463 L CA 1.311 56.077 54.840 -0.124 0.000 0.747 463 L CB -1.175 40.541 42.059 -0.571 0.000 0.896 463 L HN 0.407 nan 8.230 nan 0.000 0.432 464 A N 0.148 123.115 122.820 0.244 0.000 1.902 464 A HA -0.184 4.132 4.320 -0.007 0.000 0.217 464 A C 2.537 180.391 177.584 0.449 0.000 1.181 464 A CA 1.833 54.118 52.037 0.414 0.000 0.623 464 A CB -0.738 18.412 19.000 0.250 0.000 0.818 464 A HN 0.408 nan 8.150 nan 0.000 0.443 465 A N -1.461 121.590 122.820 0.385 0.000 1.933 465 A HA -0.089 4.227 4.320 -0.007 0.000 0.218 465 A C 2.115 179.902 177.584 0.340 0.000 1.175 465 A CA 1.650 53.909 52.037 0.369 0.000 0.628 465 A CB -0.793 18.428 19.000 0.369 0.000 0.814 465 A HN 0.821 nan 8.150 nan 0.000 0.444 466 Y N 0.707 121.126 120.300 0.198 0.000 2.145 466 Y HA -0.181 4.365 4.550 -0.007 0.000 0.286 466 Y C 1.843 177.840 175.900 0.162 0.000 1.145 466 Y CA 1.901 60.089 58.100 0.147 0.000 1.148 466 Y CB -0.397 38.134 38.460 0.119 0.000 0.981 466 Y HN 0.211 nan 8.280 nan 0.000 0.507 467 L N -0.948 120.309 121.223 0.056 0.000 2.017 467 L HA -0.232 4.104 4.340 -0.007 0.000 0.208 467 L C 2.421 179.232 176.870 -0.099 0.000 1.073 467 L CA 1.881 56.670 54.840 -0.085 0.000 0.745 467 L CB -1.106 41.040 42.059 0.145 0.000 0.894 467 L HN 0.339 nan 8.230 nan 0.000 0.432 468 Y N 1.200 121.508 120.300 0.012 0.000 2.081 468 Y HA -0.288 4.257 4.550 -0.007 0.000 0.280 468 Y C 2.619 178.477 175.900 -0.070 0.000 1.163 468 Y CA 1.772 59.874 58.100 0.004 0.000 1.135 468 Y CB -0.141 38.378 38.460 0.098 0.000 0.970 468 Y HN 0.127 nan 8.280 nan 0.000 0.498 469 E N -0.175 119.918 120.200 -0.179 0.000 2.153 469 E HA -0.153 4.193 4.350 -0.007 0.000 0.194 469 E C 2.459 178.849 176.600 -0.350 0.000 0.988 469 E CA 1.338 57.580 56.400 -0.264 0.000 0.811 469 E CB -0.565 29.107 29.700 -0.046 0.000 0.746 469 E HN 0.469 nan 8.360 nan 0.000 0.466 470 V N 1.922 121.572 119.914 -0.439 0.000 2.295 470 V HA -0.261 3.855 4.120 -0.007 0.000 0.246 470 V C 2.552 178.458 176.094 -0.312 0.000 1.049 470 V CA 1.994 64.023 62.300 -0.452 0.000 1.024 470 V CB -0.918 30.549 31.823 -0.594 0.000 0.648 470 V HN 0.341 nan 8.190 nan 0.000 0.447 471 S N -0.409 115.099 115.700 -0.319 0.000 2.493 471 S HA -0.232 4.234 4.470 -0.007 0.000 0.243 471 S C 1.639 176.079 174.600 -0.265 0.000 0.991 471 S CA 1.244 59.287 58.200 -0.262 0.000 0.957 471 S CB -0.279 62.761 63.200 -0.267 0.000 0.756 471 S HN 0.642 nan 8.310 nan 0.000 0.521 472 Q N 0.212 119.817 119.800 -0.325 0.000 2.281 472 Q HA 0.427 4.763 4.340 -0.007 0.000 0.215 472 Q C 0.281 176.195 176.000 -0.143 0.000 0.867 472 Q CA -0.070 55.578 55.803 -0.257 0.000 0.940 472 Q CB 0.164 28.694 28.738 -0.346 0.000 1.111 472 Q HN 0.560 nan 8.270 nan 0.000 0.513 473 L N 1.638 122.786 121.223 -0.125 0.000 2.461 473 L HA 0.049 4.384 4.340 -0.007 0.000 0.272 473 L C 0.762 177.625 176.870 -0.012 0.000 1.197 473 L CA 0.057 54.868 54.840 -0.048 0.000 0.836 473 L CB 0.262 42.307 42.059 -0.024 0.000 1.105 473 L HN -0.155 nan 8.230 nan 0.000 0.477 474 K N 0.000 120.402 120.400 0.003 0.000 2.780 474 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 474 K CA 0.000 56.291 56.287 0.007 0.000 0.838 474 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 474 K HN 0.000 nan 8.250 nan 0.000 0.543