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 3b3g_1_A DATA FIRST_RESID 155 DATA SEQUENCE GYLSQQQNMM QDYVRTGTYQ RAILQNHTDF KDKIVLDVGC GSGILSFFAA DATA SEQUENCE QAGARKIYAV EASTMAQHAE VLVKSNNLTD RIVVIPGKVE EVSLPEQVDI DATA SEQUENCE IISEPMGYML FNERMLESYL HAKKYLKPSG NMFPTIGDVH LAPFTDEQLY DATA SEQUENCE MEQFTKANFW YQPSFHGVDL SALRGAAVDE YFRQPVVDTF DIRILMAKSV DATA SEQUENCE KYTVNFLEAK EGDLHRIEIP FKFHMLHSGL VHGLAFWFDV AFIGSIMTVW DATA SEQUENCE LSTAPTEPLT HWYQVRCLFQ SPLFAKAGDT LSGTCLLIAN KRQSYDISIV DATA SEQUENCE AQVDQTGSKS SNLLDLKNPF FRYT 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 155 G HA2 0.000 nan 3.960 nan 0.000 0.244 155 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 155 G C 0.000 174.812 174.900 -0.147 0.000 0.946 155 G CA 0.000 44.968 45.100 -0.220 0.000 0.502 156 Y N 1.783 122.095 120.300 0.020 0.000 2.402 156 Y HA 0.449 4.999 4.550 -0.001 0.000 0.333 156 Y C 1.776 177.677 175.900 0.001 0.000 1.076 156 Y CA -0.459 57.649 58.100 0.014 0.000 1.299 156 Y CB 1.149 39.605 38.460 -0.008 0.000 1.197 156 Y HN -0.025 nan 8.280 nan 0.000 0.517 157 L N 1.559 122.887 121.223 0.174 0.000 2.201 157 L HA -0.200 4.140 4.340 0.001 0.000 0.212 157 L C 2.335 179.219 176.870 0.023 0.000 1.105 157 L CA 1.465 56.333 54.840 0.047 0.000 0.775 157 L CB -0.411 41.630 42.059 -0.030 0.000 0.913 157 L HN 0.761 nan 8.230 nan 0.000 0.440 158 S N -0.824 114.900 115.700 0.040 0.000 2.399 158 S HA -0.191 4.280 4.470 0.001 0.000 0.231 158 S C 1.949 176.539 174.600 -0.017 0.000 1.022 158 S CA 0.722 58.914 58.200 -0.013 0.000 0.983 158 S CB -0.156 63.007 63.200 -0.062 0.000 0.803 158 S HN 0.391 nan 8.310 nan 0.000 0.480 159 Q N 1.015 120.828 119.800 0.022 0.000 2.137 159 Q HA 0.085 4.426 4.340 0.001 0.000 0.198 159 Q C 2.315 178.281 176.000 -0.056 0.000 0.960 159 Q CA 1.346 57.138 55.803 -0.019 0.000 0.847 159 Q CB -0.833 27.916 28.738 0.018 0.000 0.915 159 Q HN 0.636 nan 8.270 nan 0.000 0.448 160 Q N 0.991 120.774 119.800 -0.028 0.000 2.030 160 Q HA -0.207 4.134 4.340 0.001 0.000 0.204 160 Q C 2.108 178.073 176.000 -0.058 0.000 0.986 160 Q CA 2.039 57.815 55.803 -0.044 0.000 0.843 160 Q CB -0.166 28.557 28.738 -0.024 0.000 0.904 160 Q HN 0.461 nan 8.270 nan 0.000 0.420 161 Q N 0.181 119.952 119.800 -0.048 0.000 2.030 161 Q HA -0.233 4.108 4.340 0.001 0.000 0.204 161 Q C 1.612 177.581 176.000 -0.052 0.000 0.986 161 Q CA 1.869 57.644 55.803 -0.046 0.000 0.843 161 Q CB -0.185 28.529 28.738 -0.040 0.000 0.904 161 Q HN 0.524 nan 8.270 nan 0.000 0.420 162 N N -0.485 118.173 118.700 -0.070 0.000 2.137 162 N HA -0.186 4.555 4.740 0.001 0.000 0.190 162 N C 1.903 177.331 175.510 -0.138 0.000 1.017 162 N CA 1.563 54.559 53.050 -0.090 0.000 0.859 162 N CB -0.113 38.310 38.487 -0.107 0.000 1.002 162 N HN 0.342 nan 8.380 nan 0.000 0.428 163 M N -0.019 119.468 119.600 -0.187 0.000 2.200 163 M HA -0.052 4.429 4.480 0.001 0.000 0.265 163 M C 2.015 178.272 176.300 -0.071 0.000 1.066 163 M CA 1.283 56.440 55.300 -0.239 0.000 1.127 163 M CB -0.157 32.289 32.600 -0.257 0.000 1.379 163 M HN 0.154 nan 8.290 nan 0.000 0.420 164 M N -0.420 119.154 119.600 -0.045 0.000 2.213 164 M HA -0.216 4.264 4.480 0.001 0.000 0.263 164 M C 2.124 178.443 176.300 0.031 0.000 1.062 164 M CA 1.604 56.904 55.300 0.001 0.000 1.105 164 M CB -0.306 32.286 32.600 -0.014 0.000 1.385 164 M HN 0.169 nan 8.290 nan 0.000 0.417 165 Q N 0.650 120.462 119.800 0.021 0.000 2.224 165 Q HA -0.105 4.235 4.340 0.001 0.000 0.203 165 Q C 0.174 176.228 176.000 0.090 0.000 0.970 165 Q CA 0.820 56.652 55.803 0.049 0.000 0.865 165 Q CB 0.003 28.754 28.738 0.022 0.000 0.922 165 Q HN 0.221 nan 8.270 nan 0.000 0.445 166 D N -0.596 119.860 120.400 0.094 0.000 2.349 166 D HA -0.109 4.532 4.640 0.001 0.000 0.266 166 D C 0.106 176.497 176.300 0.150 0.000 1.293 166 D CA 0.124 54.208 54.000 0.141 0.000 0.926 166 D CB 0.200 41.139 40.800 0.232 0.000 1.090 166 D HN 0.248 nan 8.370 nan 0.000 0.502 167 Y N 3.857 124.187 120.300 0.051 0.000 2.242 167 Y HA -0.191 4.359 4.550 0.001 0.000 0.291 167 Y C 1.947 177.884 175.900 0.062 0.000 1.137 167 Y CA 1.190 59.320 58.100 0.049 0.000 1.181 167 Y CB 0.123 38.597 38.460 0.023 0.000 0.989 167 Y HN 0.323 nan 8.280 nan 0.000 0.527 168 V N 0.947 120.974 119.914 0.187 0.000 2.287 168 V HA -0.352 3.769 4.120 0.001 0.000 0.248 168 V C 2.551 178.718 176.094 0.121 0.000 1.053 168 V CA 2.405 64.784 62.300 0.131 0.000 1.027 168 V CB -0.754 31.134 31.823 0.107 0.000 0.646 168 V HN 0.365 nan 8.190 nan 0.000 0.447 169 R N -0.184 120.425 120.500 0.182 0.000 2.061 169 R HA -0.158 4.183 4.340 0.001 0.000 0.230 169 R C 2.391 178.871 176.300 0.299 0.000 1.140 169 R CA 2.276 58.577 56.100 0.334 0.000 0.940 169 R CB -0.586 29.922 30.300 0.347 0.000 0.839 169 R HN 0.540 nan 8.270 nan 0.000 0.429 170 T N -0.377 114.256 114.554 0.132 0.000 2.770 170 T HA -0.031 4.320 4.350 0.001 0.000 0.263 170 T C 1.758 176.410 174.700 -0.080 0.000 1.039 170 T CA 1.204 63.368 62.100 0.107 0.000 1.142 170 T CB -0.555 68.359 68.868 0.078 0.000 0.868 170 T HN 0.568 nan 8.240 nan 0.000 0.435 171 G N 1.238 109.818 108.800 -0.367 0.000 2.440 171 G HA2 -0.218 3.742 3.960 0.001 0.000 0.218 171 G HA3 -0.218 3.742 3.960 0.001 0.000 0.218 171 G C 1.693 176.411 174.900 -0.303 0.000 1.154 171 G CA 1.458 46.224 45.100 -0.556 0.000 0.767 171 G HN 0.457 nan 8.290 nan 0.000 0.552 172 T N -0.155 114.304 114.554 -0.159 0.000 2.857 172 T HA -0.063 4.288 4.350 0.001 0.000 0.266 172 T C 2.060 176.565 174.700 -0.324 0.000 1.048 172 T CA 0.963 62.970 62.100 -0.154 0.000 1.139 172 T CB -0.281 68.564 68.868 -0.038 0.000 0.874 172 T HN 0.334 nan 8.240 nan 0.000 0.455 173 Y N 1.427 121.557 120.300 -0.283 0.000 2.200 173 Y HA -0.108 4.443 4.550 0.002 0.000 0.290 173 Y C 2.874 178.528 175.900 -0.409 0.000 1.137 173 Y CA 1.279 59.164 58.100 -0.359 0.000 1.163 173 Y CB -0.200 38.250 38.460 -0.016 0.000 0.988 173 Y HN 0.189 nan 8.280 nan 0.000 0.518 174 Q N 0.212 119.748 119.800 -0.440 0.000 2.050 174 Q HA -0.249 4.092 4.340 0.001 0.000 0.202 174 Q C 2.374 178.092 176.000 -0.471 0.000 0.980 174 Q CA 1.539 56.815 55.803 -0.879 0.000 0.840 174 Q CB -0.109 27.836 28.738 -1.322 0.000 0.898 174 Q HN 0.356 nan 8.270 nan 0.000 0.424 175 R N -0.329 119.961 120.500 -0.351 0.000 2.091 175 R HA -0.165 4.175 4.340 0.001 0.000 0.238 175 R C 2.223 178.405 176.300 -0.197 0.000 1.136 175 R CA 1.474 57.442 56.100 -0.221 0.000 0.959 175 R CB -0.348 29.853 30.300 -0.165 0.000 0.856 175 R HN 0.359 nan 8.270 nan 0.000 0.437 176 A N 0.320 122.950 122.820 -0.316 0.000 1.933 176 A HA -0.156 4.164 4.320 0.001 0.000 0.218 176 A C 2.075 179.666 177.584 0.011 0.000 1.175 176 A CA 1.409 53.256 52.037 -0.317 0.000 0.628 176 A CB -0.400 18.016 19.000 -0.973 0.000 0.814 176 A HN 0.305 nan 8.150 nan 0.000 0.444 177 I N -0.552 119.966 120.570 -0.087 0.000 2.235 177 I HA -0.155 4.016 4.170 0.001 0.000 0.241 177 I C 2.287 178.320 176.117 -0.140 0.000 1.085 177 I CA 0.807 61.994 61.300 -0.188 0.000 1.378 177 I CB -0.265 37.457 38.000 -0.464 0.000 1.076 177 I HN 0.250 nan 8.210 nan 0.000 0.415 178 L N -0.074 121.077 121.223 -0.120 0.000 2.093 178 L HA -0.209 4.132 4.340 0.001 0.000 0.208 178 L C 2.464 179.397 176.870 0.105 0.000 1.085 178 L CA 1.392 56.221 54.840 -0.018 0.000 0.755 178 L CB -0.734 41.284 42.059 -0.067 0.000 0.904 178 L HN 0.307 nan 8.230 nan 0.000 0.435 179 Q N -0.028 119.811 119.800 0.065 0.000 2.291 179 Q HA -0.056 4.284 4.340 0.001 0.000 0.205 179 Q C 0.586 176.646 176.000 0.100 0.000 0.970 179 Q CA 0.699 56.561 55.803 0.097 0.000 0.876 179 Q CB 0.097 28.864 28.738 0.048 0.000 0.935 179 Q HN 0.486 nan 8.270 nan 0.000 0.455 180 N N 0.543 119.332 118.700 0.149 0.000 2.538 180 N HA 0.005 4.745 4.740 0.001 0.000 0.291 180 N C 0.527 176.136 175.510 0.165 0.000 1.323 180 N CA 0.022 53.166 53.050 0.156 0.000 0.934 180 N CB 0.318 39.039 38.487 0.390 0.000 1.255 180 N HN 0.450 nan 8.380 nan 0.000 0.509 181 H N -0.444 118.737 119.070 0.185 0.000 2.457 181 H HA -0.088 4.469 4.556 0.001 0.000 0.297 181 H C 1.361 176.800 175.328 0.185 0.000 1.092 181 H CA 1.621 57.779 56.048 0.183 0.000 1.309 181 H CB -0.360 29.457 29.762 0.092 0.000 1.382 181 H HN 0.129 nan 8.280 nan 0.000 0.535 182 T N -1.250 113.189 114.554 -0.192 0.000 2.962 182 T HA -0.110 4.241 4.350 0.001 0.000 0.270 182 T C 1.415 176.100 174.700 -0.026 0.000 1.088 182 T CA 1.010 63.089 62.100 -0.035 0.000 1.127 182 T CB -0.128 68.674 68.868 -0.111 0.000 0.883 182 T HN 0.306 nan 8.240 nan 0.000 0.493 183 D N -0.038 120.333 120.400 -0.049 0.000 2.312 183 D HA 0.080 4.721 4.640 0.001 0.000 0.211 183 D C 0.889 176.907 176.300 -0.469 0.000 0.964 183 D CA 0.798 54.634 54.000 -0.272 0.000 0.877 183 D CB 0.022 40.567 40.800 -0.425 0.000 0.924 183 D HN 0.494 nan 8.370 nan 0.000 0.515 184 F N 0.461 120.376 119.950 -0.059 0.000 2.667 184 F HA 0.155 4.683 4.527 0.002 0.000 0.288 184 F C 1.065 176.870 175.800 0.010 0.000 1.086 184 F CA -0.435 57.547 58.000 -0.030 0.000 1.297 184 F CB 0.415 39.412 39.000 -0.005 0.000 1.059 184 F HN -0.384 nan 8.300 nan 0.000 0.624 185 K N 1.816 122.338 120.400 0.204 0.000 2.430 185 K HA -0.070 4.250 4.320 0.001 0.000 0.280 185 K C -0.265 176.382 176.600 0.077 0.000 1.063 185 K CA 0.569 56.943 56.287 0.145 0.000 1.071 185 K CB -0.147 32.455 32.500 0.170 0.000 0.899 185 K HN 0.194 nan 8.250 nan 0.000 0.473 186 D N 1.950 122.387 120.400 0.061 0.000 2.911 186 D HA -0.171 4.470 4.640 0.001 0.000 0.227 186 D C -0.817 175.492 176.300 0.016 0.000 1.164 186 D CA 1.205 55.224 54.000 0.032 0.000 0.782 186 D CB -0.102 40.714 40.800 0.027 0.000 1.094 186 D HN 0.425 nan 8.370 nan 0.000 0.425 187 K N 0.052 120.461 120.400 0.014 0.000 2.139 187 K HA 0.529 4.849 4.320 0.001 0.000 0.243 187 K C 0.435 177.032 176.600 -0.004 0.000 0.983 187 K CA -0.799 55.478 56.287 -0.016 0.000 0.890 187 K CB 1.038 33.492 32.500 -0.076 0.000 1.090 187 K HN 0.025 nan 8.250 nan 0.000 0.445 188 I N 1.801 122.370 120.570 -0.002 0.000 2.353 188 I HA 0.296 4.467 4.170 0.001 0.000 0.293 188 I C -0.003 176.136 176.117 0.038 0.000 0.992 188 I CA -0.873 60.442 61.300 0.026 0.000 1.268 188 I CB 1.131 39.181 38.000 0.084 0.000 1.387 188 I HN 0.071 nan 8.210 nan 0.000 0.478 189 V N 6.632 126.579 119.914 0.056 0.000 2.604 189 V HA 0.419 4.540 4.120 0.001 0.000 0.305 189 V C -0.444 175.735 176.094 0.141 0.000 1.043 189 V CA -0.805 61.546 62.300 0.085 0.000 0.888 189 V CB 2.645 34.539 31.823 0.118 0.000 0.995 189 V HN 0.504 nan 8.190 nan 0.000 0.429 190 L N 3.785 125.098 121.223 0.151 0.000 2.287 190 L HA 0.651 4.992 4.340 0.001 0.000 0.287 190 L C -0.593 176.378 176.870 0.168 0.000 1.022 190 L CA 0.168 55.106 54.840 0.164 0.000 0.814 190 L CB 1.379 43.523 42.059 0.141 0.000 1.217 190 L HN 0.680 nan 8.230 nan 0.000 0.420 191 D N 4.522 125.002 120.400 0.134 0.000 2.427 191 D HA 0.254 4.895 4.640 0.001 0.000 0.226 191 D C -1.060 175.304 176.300 0.107 0.000 1.076 191 D CA -0.176 53.897 54.000 0.122 0.000 0.849 191 D CB 1.401 42.233 40.800 0.054 0.000 1.052 191 D HN 0.316 nan 8.370 nan 0.000 0.515 192 V N 3.197 123.197 119.914 0.143 0.000 2.406 192 V HA 0.505 4.626 4.120 0.001 0.000 0.272 192 V C 1.150 177.291 176.094 0.078 0.000 1.043 192 V CA -0.242 62.136 62.300 0.129 0.000 0.915 192 V CB 0.946 32.892 31.823 0.205 0.000 0.988 192 V HN 0.835 nan 8.190 nan 0.000 0.466 193 G N 4.296 113.127 108.800 0.052 0.000 2.381 193 G HA2 -0.230 3.731 3.960 0.001 0.000 0.281 193 G HA3 -0.230 3.731 3.960 0.001 0.000 0.281 193 G C 0.178 175.082 174.900 0.007 0.000 0.984 193 G CA -0.184 44.933 45.100 0.027 0.000 1.339 193 G HN 1.232 nan 8.290 nan 0.000 0.485 194 C N 1.726 121.025 119.300 -0.001 0.000 2.996 194 C HA 0.486 4.946 4.460 0.001 0.000 0.419 194 C C 2.217 177.194 174.990 -0.021 0.000 1.081 194 C CA -0.489 58.518 59.018 -0.019 0.000 1.160 194 C CB -1.236 26.492 27.740 -0.020 0.000 1.687 194 C HN 0.986 nan 8.230 nan 0.000 0.575 195 G N 3.213 111.995 108.800 -0.031 0.000 2.552 195 G HA2 -0.228 3.733 3.960 0.001 0.000 0.216 195 G HA3 -0.228 3.733 3.960 0.001 0.000 0.216 195 G C 1.761 176.632 174.900 -0.048 0.000 1.240 195 G CA 1.354 46.433 45.100 -0.035 0.000 0.796 195 G HN 0.797 nan 8.290 nan 0.000 0.568 196 S N -0.262 115.398 115.700 -0.066 0.000 2.423 196 S HA 0.277 4.747 4.470 0.001 0.000 0.231 196 S C 1.991 176.562 174.600 -0.050 0.000 1.014 196 S CA 1.263 59.424 58.200 -0.065 0.000 0.965 196 S CB -0.293 62.866 63.200 -0.068 0.000 0.785 196 S HN 1.865 nan 8.310 nan 0.000 0.495 197 G N 0.796 109.569 108.800 -0.045 0.000 2.141 197 G HA2 -0.221 3.740 3.960 0.001 0.000 0.242 197 G HA3 -0.221 3.740 3.960 0.001 0.000 0.242 197 G C 0.336 175.256 174.900 0.034 0.000 0.982 197 G CA 0.320 45.417 45.100 -0.005 0.000 0.662 197 G HN 0.685 nan 8.290 nan 0.000 0.527 198 I N -0.178 120.355 120.570 -0.061 0.000 4.227 198 I HA 0.337 4.508 4.170 0.001 0.000 0.334 198 I C 2.039 177.917 176.117 -0.399 0.000 1.341 198 I CA -0.157 61.071 61.300 -0.120 0.000 1.123 198 I CB 0.032 37.850 38.000 -0.302 0.000 1.097 198 I HN 0.182 nan 8.210 nan 0.000 0.399 199 L N 0.064 121.120 121.223 -0.278 0.000 2.217 199 L HA -0.082 4.258 4.340 0.001 0.000 0.211 199 L C 2.349 179.138 176.870 -0.134 0.000 1.107 199 L CA 0.862 55.591 54.840 -0.185 0.000 0.783 199 L CB -0.473 41.581 42.059 -0.008 0.000 0.919 199 L HN 0.172 nan 8.230 nan 0.000 0.442 200 S N -0.090 115.474 115.700 -0.227 0.000 2.399 200 S HA -0.109 4.362 4.470 0.001 0.000 0.231 200 S C 1.722 176.094 174.600 -0.381 0.000 1.022 200 S CA 1.272 59.281 58.200 -0.319 0.000 0.983 200 S CB -0.223 62.691 63.200 -0.477 0.000 0.803 200 S HN 0.283 nan 8.310 nan 0.000 0.480 201 F N 0.481 120.311 119.950 -0.200 0.000 2.206 201 F HA 0.058 4.585 4.527 0.000 0.000 0.298 201 F C 1.808 177.582 175.800 -0.044 0.000 1.090 201 F CA 0.483 58.385 58.000 -0.164 0.000 1.323 201 F CB -0.676 38.181 39.000 -0.239 0.000 1.028 201 F HN 0.155 nan 8.300 nan 0.000 0.492 202 F N 0.531 120.542 119.950 0.101 0.000 2.146 202 F HA -0.088 4.440 4.527 0.003 0.000 0.298 202 F C 2.535 178.266 175.800 -0.115 0.000 1.096 202 F CA 0.502 58.494 58.000 -0.014 0.000 1.275 202 F CB -1.675 37.300 39.000 -0.042 0.000 1.008 202 F HN -0.041 nan 8.300 nan 0.000 0.480 203 A N 0.019 122.868 122.820 0.049 0.000 1.933 203 A HA -0.035 4.285 4.320 0.001 0.000 0.218 203 A C 2.452 180.054 177.584 0.031 0.000 1.175 203 A CA 1.842 53.856 52.037 -0.038 0.000 0.628 203 A CB -1.170 17.877 19.000 0.078 0.000 0.814 203 A HN 0.294 nan 8.150 nan 0.000 0.444 204 A N -0.894 121.944 122.820 0.029 0.000 1.929 204 A HA -0.132 4.189 4.320 0.001 0.000 0.216 204 A C 2.059 179.682 177.584 0.065 0.000 1.176 204 A CA 1.417 53.477 52.037 0.037 0.000 0.628 204 A CB -0.486 18.524 19.000 0.018 0.000 0.816 204 A HN 0.617 nan 8.150 nan 0.000 0.444 205 Q N -0.613 119.245 119.800 0.096 0.000 2.234 205 Q HA -0.074 4.266 4.340 0.001 0.000 0.206 205 Q C 1.951 177.978 176.000 0.046 0.000 0.980 205 Q CA 1.248 57.101 55.803 0.084 0.000 0.869 205 Q CB -0.314 28.500 28.738 0.126 0.000 0.912 205 Q HN 0.669 nan 8.270 nan 0.000 0.436 206 A N -0.118 122.723 122.820 0.035 0.000 2.251 206 A HA 0.326 4.647 4.320 0.001 0.000 0.209 206 A C 1.223 178.871 177.584 0.107 0.000 1.187 206 A CA 0.602 52.674 52.037 0.058 0.000 0.823 206 A CB -0.232 18.767 19.000 -0.001 0.000 0.846 206 A HN 0.401 nan 8.150 nan 0.000 0.486 207 G N -1.198 107.648 108.800 0.078 0.000 2.212 207 G HA2 0.132 4.093 3.960 0.001 0.000 0.255 207 G HA3 0.132 4.093 3.960 0.001 0.000 0.255 207 G C 0.341 175.293 174.900 0.087 0.000 1.062 207 G CA 0.255 45.398 45.100 0.071 0.000 0.815 207 G HN 1.551 nan 8.290 nan 0.000 0.497 208 A N -0.500 122.379 122.820 0.099 0.000 2.483 208 A HA 0.676 4.996 4.320 0.001 0.000 0.238 208 A C 1.481 179.081 177.584 0.028 0.000 1.070 208 A CA 1.207 53.298 52.037 0.090 0.000 0.770 208 A CB 0.323 19.389 19.000 0.111 0.000 1.008 208 A HN 1.224 nan 8.150 nan 0.000 0.497 209 R N 0.479 120.986 120.500 0.011 0.000 2.062 209 R HA 0.033 4.374 4.340 0.001 0.000 0.229 209 R C 0.226 176.489 176.300 -0.062 0.000 1.128 209 R CA 2.024 58.114 56.100 -0.016 0.000 0.960 209 R CB -0.044 30.251 30.300 -0.009 0.000 0.855 209 R HN 0.541 nan 8.270 nan 0.000 0.432 210 K N -0.312 120.029 120.400 -0.097 0.000 2.550 210 K HA 0.405 4.726 4.320 0.001 0.000 0.252 210 K C -1.867 174.572 176.600 -0.268 0.000 0.943 210 K CA -0.497 55.655 56.287 -0.226 0.000 0.806 210 K CB 1.292 33.624 32.500 -0.280 0.000 1.289 210 K HN 0.134 nan 8.250 nan 0.000 0.435 211 I N 4.986 125.351 120.570 -0.342 0.000 2.439 211 I HA 0.335 4.506 4.170 0.001 0.000 0.285 211 I C -0.986 174.914 176.117 -0.362 0.000 1.021 211 I CA -0.829 60.316 61.300 -0.257 0.000 1.091 211 I CB 1.168 39.074 38.000 -0.156 0.000 1.242 211 I HN 0.500 nan 8.210 nan 0.000 0.439 212 Y N 4.989 125.257 120.300 -0.053 0.000 2.404 212 Y HA 0.574 5.125 4.550 0.002 0.000 0.344 212 Y C 0.612 176.476 175.900 -0.061 0.000 0.995 212 Y CA -0.652 57.406 58.100 -0.070 0.000 1.201 212 Y CB 1.185 39.589 38.460 -0.093 0.000 1.151 212 Y HN 0.583 nan 8.280 nan 0.000 0.517 213 A N 4.027 126.876 122.820 0.048 0.000 2.277 213 A HA 0.606 4.927 4.320 0.001 0.000 0.318 213 A C -0.925 176.672 177.584 0.022 0.000 1.339 213 A CA -0.700 51.341 52.037 0.007 0.000 0.875 213 A CB 0.014 18.971 19.000 -0.071 0.000 1.158 213 A HN 0.547 nan 8.150 nan 0.000 0.514 214 V N 2.924 122.859 119.914 0.035 0.000 2.389 214 V HA 0.295 4.416 4.120 0.001 0.000 0.264 214 V C 0.167 176.274 176.094 0.020 0.000 1.049 214 V CA -0.079 62.237 62.300 0.027 0.000 0.932 214 V CB 0.600 32.446 31.823 0.037 0.000 1.011 214 V HN 0.927 nan 8.190 nan 0.000 0.475 215 E N 4.004 124.208 120.200 0.008 0.000 2.199 215 E HA 0.711 5.062 4.350 0.001 0.000 0.269 215 E C 0.443 177.041 176.600 -0.003 0.000 0.899 215 E CA -0.008 56.394 56.400 0.003 0.000 0.772 215 E CB 2.018 31.717 29.700 -0.001 0.000 1.155 215 E HN 0.549 nan 8.360 nan 0.000 0.408 216 A N 3.233 126.051 122.820 -0.005 0.000 1.956 216 A HA 0.128 4.449 4.320 0.001 0.000 0.212 216 A C 1.136 178.705 177.584 -0.025 0.000 1.188 216 A CA 0.930 52.961 52.037 -0.010 0.000 0.675 216 A CB -0.461 18.536 19.000 -0.005 0.000 0.845 216 A HN 0.639 nan 8.150 nan 0.000 0.455 217 S N -0.626 115.054 115.700 -0.033 0.000 2.632 217 S HA 0.209 4.680 4.470 0.001 0.000 0.267 217 S C 1.288 175.849 174.600 -0.065 0.000 1.193 217 S CA 0.585 58.753 58.200 -0.053 0.000 1.003 217 S CB -0.038 63.123 63.200 -0.064 0.000 1.073 217 S HN 0.574 nan 8.310 nan 0.000 0.553 218 T N -1.357 113.142 114.554 -0.092 0.000 3.025 218 T HA -0.090 4.261 4.350 0.001 0.000 0.270 218 T C 1.300 175.907 174.700 -0.154 0.000 1.126 218 T CA 1.060 63.086 62.100 -0.124 0.000 1.105 218 T CB -0.623 68.157 68.868 -0.146 0.000 0.884 218 T HN 0.479 nan 8.240 nan 0.000 0.522 219 M N 1.794 121.341 119.600 -0.088 0.000 2.800 219 M HA 0.381 4.862 4.480 0.001 0.000 0.235 219 M C 1.764 178.062 176.300 -0.005 0.000 1.057 219 M CA -0.495 54.796 55.300 -0.014 0.000 1.066 219 M CB -1.080 31.536 32.600 0.027 0.000 1.558 219 M HN 0.367 nan 8.290 nan 0.000 0.551 220 A N -0.988 121.802 122.820 -0.050 0.000 2.044 220 A HA -0.010 4.310 4.320 0.001 0.000 0.213 220 A C 1.890 179.457 177.584 -0.028 0.000 1.169 220 A CA 0.624 52.644 52.037 -0.028 0.000 0.724 220 A CB -0.170 18.810 19.000 -0.033 0.000 0.840 220 A HN 0.609 nan 8.150 nan 0.000 0.463 221 Q N -0.999 118.752 119.800 -0.082 0.000 2.331 221 Q HA -0.024 4.316 4.340 0.001 0.000 0.203 221 Q C 1.681 177.684 176.000 0.006 0.000 0.944 221 Q CA 0.935 56.697 55.803 -0.068 0.000 0.892 221 Q CB -0.083 28.580 28.738 -0.126 0.000 0.983 221 Q HN 0.662 nan 8.270 nan 0.000 0.482 222 H N 0.402 119.474 119.070 0.003 0.000 2.363 222 H HA 0.096 4.651 4.556 -0.002 0.000 0.301 222 H C 2.028 177.374 175.328 0.030 0.000 1.074 222 H CA 1.305 57.359 56.048 0.010 0.000 1.354 222 H CB -0.315 29.449 29.762 0.003 0.000 1.397 222 H HN 0.331 nan 8.280 nan 0.000 0.516 223 A N 1.276 124.190 122.820 0.157 0.000 1.933 223 A HA -0.159 4.162 4.320 0.001 0.000 0.218 223 A C 2.309 179.959 177.584 0.109 0.000 1.175 223 A CA 1.479 53.591 52.037 0.124 0.000 0.628 223 A CB -0.173 18.865 19.000 0.064 0.000 0.814 223 A HN 0.297 nan 8.150 nan 0.000 0.444 224 E N -0.171 120.074 120.200 0.074 0.000 2.077 224 E HA -0.118 4.233 4.350 0.001 0.000 0.193 224 E C 2.205 178.849 176.600 0.073 0.000 0.989 224 E CA 1.318 57.751 56.400 0.055 0.000 0.800 224 E CB -0.385 29.333 29.700 0.030 0.000 0.746 224 E HN 0.410 nan 8.360 nan 0.000 0.452 225 V N 1.641 121.610 119.914 0.091 0.000 2.295 225 V HA -0.255 3.866 4.120 0.001 0.000 0.246 225 V C 2.558 178.698 176.094 0.077 0.000 1.049 225 V CA 1.427 63.775 62.300 0.080 0.000 1.024 225 V CB -0.515 31.365 31.823 0.095 0.000 0.648 225 V HN 0.220 nan 8.190 nan 0.000 0.447 226 L N -0.517 120.769 121.223 0.106 0.000 2.083 226 L HA -0.147 4.194 4.340 0.001 0.000 0.209 226 L C 2.448 179.465 176.870 0.246 0.000 1.083 226 L CA 1.035 55.945 54.840 0.116 0.000 0.752 226 L CB -0.639 41.498 42.059 0.130 0.000 0.899 226 L HN 0.212 nan 8.230 nan 0.000 0.433 227 V N -0.126 119.955 119.914 0.277 0.000 2.295 227 V HA -0.284 3.836 4.120 0.001 0.000 0.246 227 V C 2.500 178.671 176.094 0.128 0.000 1.049 227 V CA 1.732 64.161 62.300 0.215 0.000 1.024 227 V CB -0.533 31.322 31.823 0.053 0.000 0.648 227 V HN 0.410 nan 8.190 nan 0.000 0.447 228 K N 0.916 121.365 120.400 0.081 0.000 2.032 228 K HA -0.156 4.165 4.320 0.001 0.000 0.209 228 K C 2.272 178.898 176.600 0.044 0.000 1.048 228 K CA 1.918 58.235 56.287 0.050 0.000 0.927 228 K CB -0.417 32.105 32.500 0.036 0.000 0.712 228 K HN 0.629 nan 8.250 nan 0.000 0.441 229 S N 0.918 116.643 115.700 0.040 0.000 2.515 229 S HA -0.005 4.466 4.470 0.001 0.000 0.231 229 S C 1.228 175.834 174.600 0.010 0.000 0.987 229 S CA 0.605 58.814 58.200 0.015 0.000 0.936 229 S CB -0.101 63.097 63.200 -0.004 0.000 0.766 229 S HN 0.246 nan 8.310 nan 0.000 0.528 230 N N 1.962 120.686 118.700 0.039 0.000 2.270 230 N HA 0.118 4.859 4.740 0.001 0.000 0.198 230 N C -0.713 174.836 175.510 0.065 0.000 1.117 230 N CA -0.024 53.053 53.050 0.045 0.000 0.845 230 N CB -0.010 38.523 38.487 0.077 0.000 0.980 230 N HN 0.318 nan 8.380 nan 0.000 0.486 231 N N 0.797 119.528 118.700 0.052 0.000 2.725 231 N HA -0.187 4.553 4.740 0.001 0.000 0.251 231 N C -0.111 175.424 175.510 0.041 0.000 1.031 231 N CA 0.481 53.553 53.050 0.038 0.000 0.720 231 N CB -1.321 37.181 38.487 0.025 0.000 0.930 231 N HN 0.387 nan 8.380 nan 0.000 0.543 232 L N -0.680 120.574 121.223 0.052 0.000 3.229 232 L HA 0.129 4.470 4.340 0.001 0.000 0.286 232 L C 1.750 178.615 176.870 -0.008 0.000 1.239 232 L CA -0.054 54.804 54.840 0.030 0.000 1.035 232 L CB 0.581 42.675 42.059 0.059 0.000 1.408 232 L HN 0.025 nan 8.230 nan 0.000 0.593 233 T N 0.300 114.854 114.554 -0.001 0.000 2.737 233 T HA -0.177 4.173 4.350 0.001 0.000 0.269 233 T C 1.501 176.182 174.700 -0.033 0.000 1.040 233 T CA 2.037 64.128 62.100 -0.015 0.000 1.142 233 T CB -0.134 68.733 68.868 -0.002 0.000 0.861 233 T HN 0.551 nan 8.240 nan 0.000 0.456 234 D N 0.198 120.582 120.400 -0.028 0.000 2.371 234 D HA -0.052 4.589 4.640 0.001 0.000 0.221 234 D C 1.832 178.096 176.300 -0.061 0.000 0.986 234 D CA 0.598 54.577 54.000 -0.036 0.000 0.899 234 D CB -0.093 40.695 40.800 -0.021 0.000 0.902 234 D HN 0.322 nan 8.370 nan 0.000 0.530 235 R N -0.628 119.826 120.500 -0.077 0.000 2.470 235 R HA 0.364 4.704 4.340 0.001 0.000 0.210 235 R C 0.299 176.499 176.300 -0.167 0.000 0.873 235 R CA -0.066 55.970 56.100 -0.106 0.000 1.015 235 R CB 1.272 31.531 30.300 -0.069 0.000 1.348 235 R HN 0.129 nan 8.270 nan 0.000 0.650 236 I N 2.147 122.619 120.570 -0.163 0.000 2.382 236 I HA 0.262 4.433 4.170 0.001 0.000 0.286 236 I C -0.647 175.371 176.117 -0.166 0.000 1.002 236 I CA -0.770 60.405 61.300 -0.208 0.000 1.135 236 I CB 2.260 40.098 38.000 -0.270 0.000 1.288 236 I HN -0.289 nan 8.210 nan 0.000 0.448 237 V N 7.355 127.159 119.914 -0.183 0.000 2.370 237 V HA 0.289 4.410 4.120 0.001 0.000 0.283 237 V C 0.149 176.226 176.094 -0.028 0.000 1.023 237 V CA -0.706 61.544 62.300 -0.083 0.000 0.857 237 V CB 1.823 33.618 31.823 -0.047 0.000 0.985 237 V HN 0.376 nan 8.190 nan 0.000 0.443 238 V N 7.004 126.906 119.914 -0.020 0.000 2.406 238 V HA 0.408 4.529 4.120 0.001 0.000 0.272 238 V C 0.025 176.127 176.094 0.014 0.000 1.043 238 V CA -0.141 62.154 62.300 -0.009 0.000 0.915 238 V CB 1.187 33.001 31.823 -0.015 0.000 0.988 238 V HN 0.674 nan 8.190 nan 0.000 0.466 239 I N 8.121 128.703 120.570 0.020 0.000 2.405 239 I HA 0.342 4.513 4.170 0.001 0.000 0.280 239 I C -2.210 173.908 176.117 0.002 0.000 1.027 239 I CA -1.922 59.386 61.300 0.013 0.000 1.161 239 I CB 1.939 39.944 38.000 0.008 0.000 1.300 239 I HN 0.436 nan 8.210 nan 0.000 0.463 240 P HA 0.354 nan 4.420 nan 0.000 0.271 240 P C 0.229 177.526 177.300 -0.006 0.000 1.218 240 P CA 0.515 63.610 63.100 -0.009 0.000 0.780 240 P CB 1.379 33.069 31.700 -0.015 0.000 0.901 241 G N 1.363 110.160 108.800 -0.006 0.000 2.343 241 G HA2 -0.045 3.915 3.960 0.001 0.000 0.562 241 G HA3 -0.045 3.915 3.960 0.001 0.000 0.562 241 G C -1.412 173.491 174.900 0.006 0.000 1.269 241 G CA -0.858 44.240 45.100 -0.002 0.000 1.011 241 G HN 0.507 nan 8.290 nan 0.000 0.498 242 K N -0.449 119.956 120.400 0.009 0.000 2.118 242 K HA 0.506 4.826 4.320 0.001 0.000 0.267 242 K C 1.252 177.877 176.600 0.042 0.000 0.991 242 K CA -0.342 55.954 56.287 0.015 0.000 0.916 242 K CB 2.342 34.839 32.500 -0.005 0.000 1.041 242 K HN 0.413 nan 8.250 nan 0.000 0.455 243 V N 2.482 122.437 119.914 0.067 0.000 2.594 243 V HA -0.192 3.929 4.120 0.001 0.000 0.253 243 V C 1.755 177.964 176.094 0.192 0.000 1.069 243 V CA 1.869 64.255 62.300 0.144 0.000 1.082 243 V CB -0.421 31.514 31.823 0.186 0.000 0.680 243 V HN 0.767 nan 8.190 nan 0.000 0.469 244 E N -0.532 119.692 120.200 0.039 0.000 2.511 244 E HA -0.147 4.204 4.350 0.001 0.000 0.196 244 E C 1.304 177.932 176.600 0.046 0.000 1.066 244 E CA 0.784 57.145 56.400 -0.066 0.000 0.871 244 E CB 0.054 29.486 29.700 -0.447 0.000 0.863 244 E HN 0.763 nan 8.360 nan 0.000 0.520 245 E N 0.432 120.669 120.200 0.062 0.000 2.474 245 E HA 0.076 4.426 4.350 0.001 0.000 0.215 245 E C 0.790 177.430 176.600 0.066 0.000 0.867 245 E CA 0.110 56.541 56.400 0.052 0.000 1.135 245 E CB 1.236 30.948 29.700 0.019 0.000 1.147 245 E HN 0.141 nan 8.360 nan 0.000 0.534 246 V N 0.606 120.567 119.914 0.078 0.000 3.083 246 V HA 0.461 4.582 4.120 0.001 0.000 0.306 246 V C 0.060 176.207 176.094 0.088 0.000 1.077 246 V CA -0.720 61.608 62.300 0.047 0.000 1.073 246 V CB 1.546 33.369 31.823 -0.000 0.000 1.081 246 V HN 0.109 nan 8.190 nan 0.000 0.474 247 S N 3.170 118.876 115.700 0.010 0.000 2.502 247 S HA 0.708 5.179 4.470 0.001 0.000 0.304 247 S C -0.745 173.710 174.600 -0.242 0.000 1.097 247 S CA -0.862 57.348 58.200 0.015 0.000 1.045 247 S CB 1.223 64.453 63.200 0.050 0.000 1.019 247 S HN 0.801 nan 8.310 nan 0.000 0.481 248 L N 3.595 124.484 121.223 -0.556 0.000 2.312 248 L HA 0.400 4.741 4.340 0.001 0.000 0.281 248 L C -1.075 175.548 176.870 -0.412 0.000 1.070 248 L CA -2.074 52.329 54.840 -0.728 0.000 0.805 248 L CB 1.134 42.494 42.059 -1.165 0.000 1.174 248 L HN 0.584 nan 8.230 nan 0.000 0.434 249 P HA -0.106 nan 4.420 nan 0.000 0.231 249 P C -0.239 176.990 177.300 -0.119 0.000 1.158 249 P CA 0.974 63.965 63.100 -0.181 0.000 0.763 249 P CB 0.288 31.928 31.700 -0.100 0.000 0.805 250 E N -2.904 117.188 120.200 -0.180 0.000 2.422 250 E HA 0.287 4.637 4.350 0.001 0.000 0.280 250 E C -1.140 175.438 176.600 -0.036 0.000 1.091 250 E CA -1.071 55.297 56.400 -0.052 0.000 0.849 250 E CB 0.257 29.971 29.700 0.023 0.000 1.353 250 E HN -0.295 nan 8.360 nan 0.000 0.449 251 Q N 0.672 120.493 119.800 0.035 0.000 2.306 251 Q HA 0.423 4.763 4.340 0.001 0.000 0.241 251 Q C 0.176 176.215 176.000 0.064 0.000 0.948 251 Q CA -0.465 55.377 55.803 0.065 0.000 0.886 251 Q CB 1.710 30.479 28.738 0.051 0.000 1.227 251 Q HN 0.525 nan 8.270 nan 0.000 0.457 252 V N -1.870 118.087 119.914 0.071 0.000 2.881 252 V HA 0.395 4.516 4.120 0.001 0.000 0.316 252 V C 0.324 176.430 176.094 0.020 0.000 1.070 252 V CA -0.619 61.722 62.300 0.069 0.000 0.976 252 V CB 1.819 33.700 31.823 0.096 0.000 1.038 252 V HN 0.651 nan 8.190 nan 0.000 0.446 253 D N 0.817 121.209 120.400 -0.013 0.000 2.271 253 D HA 0.279 4.920 4.640 0.001 0.000 0.206 253 D C 0.179 176.411 176.300 -0.114 0.000 0.967 253 D CA 1.475 55.435 54.000 -0.067 0.000 0.867 253 D CB 1.153 41.895 40.800 -0.096 0.000 0.960 253 D HN 0.606 nan 8.370 nan 0.000 0.509 254 I N 0.327 120.832 120.570 -0.108 0.000 2.841 254 I HA 0.257 4.427 4.170 0.001 0.000 0.298 254 I C -1.764 174.352 176.117 -0.001 0.000 1.304 254 I CA -0.664 60.550 61.300 -0.142 0.000 1.019 254 I CB 2.524 40.261 38.000 -0.439 0.000 1.282 254 I HN -0.324 nan 8.210 nan 0.000 0.432 255 I N 7.432 128.049 120.570 0.078 0.000 2.474 255 I HA 0.524 4.695 4.170 0.001 0.000 0.294 255 I C -0.589 175.753 176.117 0.376 0.000 1.005 255 I CA -0.814 60.608 61.300 0.203 0.000 1.113 255 I CB 1.851 39.946 38.000 0.157 0.000 1.289 255 I HN 0.413 nan 8.210 nan 0.000 0.436 256 I N 1.982 122.800 120.570 0.415 0.000 2.689 256 I HA 0.851 5.021 4.170 0.001 0.000 0.299 256 I C -0.628 175.712 176.117 0.371 0.000 1.059 256 I CA -0.325 61.276 61.300 0.502 0.000 1.055 256 I CB 2.222 40.526 38.000 0.506 0.000 1.243 256 I HN 0.575 nan 8.210 nan 0.000 0.425 257 S N 2.882 118.752 115.700 0.283 0.000 2.595 257 S HA 0.386 4.856 4.470 0.001 0.000 0.270 257 S C -1.640 172.977 174.600 0.027 0.000 1.145 257 S CA -0.637 57.581 58.200 0.031 0.000 0.825 257 S CB 1.953 65.014 63.200 -0.232 0.000 1.107 257 S HN 0.814 nan 8.310 nan 0.000 0.461 258 E N 2.243 122.414 120.200 -0.048 0.000 2.751 258 E HA 0.286 4.637 4.350 0.001 0.000 0.219 258 E C -2.102 174.513 176.600 0.023 0.000 1.060 258 E CA -1.552 54.871 56.400 0.039 0.000 0.893 258 E CB 1.116 30.792 29.700 -0.039 0.000 1.300 258 E HN 0.314 nan 8.360 nan 0.000 0.433 259 P HA 0.139 nan 4.420 nan 0.000 0.266 259 P C -0.320 176.947 177.300 -0.054 0.000 1.381 259 P CA -0.219 62.813 63.100 -0.113 0.000 0.940 259 P CB 0.180 31.696 31.700 -0.308 0.000 1.435 260 M N 0.431 120.035 119.600 0.007 0.000 2.162 260 M HA 0.467 4.947 4.480 0.001 0.000 0.356 260 M C 1.105 177.518 176.300 0.189 0.000 1.303 260 M CA 0.127 55.341 55.300 -0.143 0.000 1.116 260 M CB 0.950 33.276 32.600 -0.456 0.000 1.632 260 M HN -0.104 nan 8.290 nan 0.000 0.469 261 G N 0.811 109.639 108.800 0.046 0.000 2.828 261 G HA2 0.366 4.326 3.960 0.001 0.000 0.244 261 G HA3 0.366 4.326 3.960 0.001 0.000 0.244 261 G C 0.004 175.096 174.900 0.320 0.000 1.365 261 G CA -0.415 44.822 45.100 0.228 0.000 1.041 261 G HN 0.640 nan 8.290 nan 0.000 0.560 262 Y N 0.079 120.642 120.300 0.437 0.000 2.069 262 Y HA -0.113 4.438 4.550 0.002 0.000 0.278 262 Y C 2.461 178.592 175.900 0.384 0.000 1.175 262 Y CA 1.561 59.949 58.100 0.480 0.000 1.134 262 Y CB -0.237 38.442 38.460 0.365 0.000 0.965 262 Y HN 0.110 nan 8.280 nan 0.000 0.498 263 M N -0.254 119.551 119.600 0.342 0.000 3.252 263 M HA 0.220 4.701 4.480 0.001 0.000 0.252 263 M C 0.516 176.692 176.300 -0.206 0.000 1.162 263 M CA -0.094 55.325 55.300 0.198 0.000 1.063 263 M CB 0.763 33.407 32.600 0.073 0.000 1.238 263 M HN 0.305 nan 8.290 nan 0.000 0.564 264 L N -0.412 120.409 121.223 -0.671 0.000 3.417 264 L HA -0.381 3.959 4.340 0.001 0.000 0.368 264 L C 0.630 177.111 176.870 -0.649 0.000 0.810 264 L CA 2.227 56.328 54.840 -1.232 0.000 3.108 264 L CB -1.286 39.943 42.059 -1.384 0.000 0.687 264 L HN 0.425 nan 8.230 nan 0.000 0.756 265 F N -0.287 119.567 119.950 -0.161 0.000 2.619 265 F HA 0.302 4.830 4.527 0.001 0.000 0.293 265 F C 1.391 177.287 175.800 0.160 0.000 1.119 265 F CA 0.305 58.267 58.000 -0.063 0.000 1.445 265 F CB -0.548 38.220 39.000 -0.387 0.000 1.119 265 F HN 0.281 nan 8.300 nan 0.000 0.573 266 N N 1.300 120.185 118.700 0.308 0.000 2.412 266 N HA -0.024 4.716 4.740 0.001 0.000 0.254 266 N C 0.463 176.124 175.510 0.252 0.000 1.232 266 N CA 0.946 54.203 53.050 0.345 0.000 0.880 266 N CB 0.221 38.906 38.487 0.330 0.000 1.076 266 N HN 0.346 nan 8.380 nan 0.000 0.458 267 E N 0.768 121.103 120.200 0.225 0.000 4.201 267 E HA -0.281 4.070 4.350 0.001 0.000 0.387 267 E C -0.339 176.343 176.600 0.136 0.000 0.566 267 E CA 0.810 57.294 56.400 0.141 0.000 1.404 267 E CB -0.857 28.903 29.700 0.100 0.000 1.860 267 E HN 0.786 nan 8.360 nan 0.000 0.379 268 R N -1.232 119.397 120.500 0.215 0.000 3.641 268 R HA -0.261 4.079 4.340 0.001 0.000 0.286 268 R C 0.829 177.221 176.300 0.154 0.000 1.153 268 R CA 1.286 57.515 56.100 0.215 0.000 0.775 268 R CB -2.076 28.291 30.300 0.111 0.000 1.215 268 R HN 0.358 nan 8.270 nan 0.000 0.474 269 M N -0.399 119.278 119.600 0.128 0.000 2.319 269 M HA -0.087 4.394 4.480 0.001 0.000 0.265 269 M C 1.703 178.063 176.300 0.099 0.000 1.068 269 M CA 1.046 56.399 55.300 0.089 0.000 1.118 269 M CB -0.046 32.587 32.600 0.055 0.000 1.395 269 M HN 0.123 nan 8.290 nan 0.000 0.435 270 L N 0.643 121.933 121.223 0.112 0.000 2.187 270 L HA -0.183 4.158 4.340 0.001 0.000 0.213 270 L C 2.009 178.985 176.870 0.177 0.000 1.100 270 L CA 1.870 56.782 54.840 0.120 0.000 0.765 270 L CB -1.148 41.005 42.059 0.157 0.000 0.904 270 L HN 0.375 nan 8.230 nan 0.000 0.437 271 E N -1.267 119.039 120.200 0.177 0.000 2.150 271 E HA -0.130 4.220 4.350 0.001 0.000 0.193 271 E C 2.253 178.950 176.600 0.162 0.000 0.985 271 E CA 1.199 57.696 56.400 0.161 0.000 0.814 271 E CB 0.073 29.871 29.700 0.164 0.000 0.752 271 E HN 0.349 nan 8.360 nan 0.000 0.466 272 S N 0.051 115.841 115.700 0.151 0.000 2.371 272 S HA -0.146 4.325 4.470 0.001 0.000 0.224 272 S C 1.633 176.374 174.600 0.234 0.000 1.029 272 S CA 0.650 58.946 58.200 0.160 0.000 0.978 272 S CB -0.296 62.973 63.200 0.116 0.000 0.833 272 S HN 0.334 nan 8.310 nan 0.000 0.466 273 Y N 2.506 122.837 120.300 0.051 0.000 2.128 273 Y HA -0.106 4.445 4.550 0.001 0.000 0.284 273 Y C 1.849 177.770 175.900 0.034 0.000 1.154 273 Y CA 1.161 59.270 58.100 0.017 0.000 1.149 273 Y CB -0.598 37.804 38.460 -0.096 0.000 0.976 273 Y HN 0.168 nan 8.280 nan 0.000 0.505 274 L N -1.295 119.937 121.223 0.015 0.000 2.156 274 L HA -0.208 4.133 4.340 0.001 0.000 0.208 274 L C 2.386 179.250 176.870 -0.009 0.000 1.095 274 L CA 1.627 56.435 54.840 -0.052 0.000 0.770 274 L CB -0.750 41.326 42.059 0.030 0.000 0.914 274 L HN 0.264 nan 8.230 nan 0.000 0.439 275 H N 0.381 119.448 119.070 -0.005 0.000 2.387 275 H HA -0.112 4.444 4.556 0.001 0.000 0.299 275 H C 2.167 177.484 175.328 -0.018 0.000 1.090 275 H CA 1.408 57.453 56.048 -0.006 0.000 1.332 275 H CB 0.186 29.965 29.762 0.028 0.000 1.386 275 H HN 0.278 nan 8.280 nan 0.000 0.516 276 A N 0.549 123.433 122.820 0.107 0.000 2.125 276 A HA -0.158 4.163 4.320 0.001 0.000 0.219 276 A C 2.085 179.672 177.584 0.006 0.000 1.156 276 A CA 1.457 53.567 52.037 0.122 0.000 0.671 276 A CB -0.354 18.755 19.000 0.181 0.000 0.794 276 A HN 0.471 nan 8.150 nan 0.000 0.459 277 K N 0.285 120.627 120.400 -0.097 0.000 2.442 277 K HA -0.148 4.173 4.320 0.001 0.000 0.198 277 K C 1.813 178.320 176.600 -0.155 0.000 1.044 277 K CA 1.326 57.546 56.287 -0.111 0.000 0.948 277 K CB -0.080 32.346 32.500 -0.124 0.000 0.762 277 K HN 0.783 nan 8.250 nan 0.000 0.472 278 K N -0.323 119.908 120.400 -0.281 0.000 2.281 278 K HA -0.187 4.134 4.320 0.001 0.000 0.203 278 K C 0.822 177.173 176.600 -0.416 0.000 1.046 278 K CA 1.440 57.487 56.287 -0.400 0.000 0.938 278 K CB -0.161 31.990 32.500 -0.582 0.000 0.737 278 K HN 0.139 nan 8.250 nan 0.000 0.458 279 Y N 0.740 120.992 120.300 -0.080 0.000 2.482 279 Y HA 0.225 4.776 4.550 0.002 0.000 0.270 279 Y C 0.483 176.353 175.900 -0.050 0.000 1.152 279 Y CA -0.921 57.141 58.100 -0.063 0.000 1.292 279 Y CB 0.228 38.654 38.460 -0.056 0.000 1.070 279 Y HN 0.012 nan 8.280 nan 0.000 0.528 280 L N 1.732 122.985 121.223 0.051 0.000 2.319 280 L HA 0.219 4.560 4.340 0.001 0.000 0.280 280 L C 0.182 177.051 176.870 -0.002 0.000 1.099 280 L CA -0.645 54.206 54.840 0.019 0.000 0.828 280 L CB 0.324 42.373 42.059 -0.016 0.000 1.150 280 L HN -0.031 nan 8.230 nan 0.000 0.442 281 K N 6.069 126.471 120.400 0.003 0.000 2.542 281 K HA -0.037 4.284 4.320 0.001 0.000 0.276 281 K C -1.561 175.027 176.600 -0.021 0.000 0.963 281 K CA -0.508 55.774 56.287 -0.009 0.000 0.975 281 K CB -0.027 32.468 32.500 -0.009 0.000 0.901 281 K HN 0.496 nan 8.250 nan 0.000 0.506 282 P HA -0.194 nan 4.420 nan 0.000 0.216 282 P C 0.663 177.947 177.300 -0.026 0.000 1.153 282 P CA 1.368 64.452 63.100 -0.027 0.000 0.858 282 P CB 0.187 31.873 31.700 -0.024 0.000 0.789 283 S N -1.565 114.120 115.700 -0.024 0.000 2.573 283 S HA 0.359 4.829 4.470 0.001 0.000 0.244 283 S C 0.960 175.540 174.600 -0.032 0.000 0.984 283 S CA -0.441 57.744 58.200 -0.025 0.000 1.001 283 S CB -1.065 62.121 63.200 -0.023 0.000 0.788 283 S HN 0.102 nan 8.310 nan 0.000 0.456 284 G N 1.484 110.263 108.800 -0.034 0.000 2.683 284 G HA2 0.343 4.304 3.960 0.001 0.000 0.260 284 G HA3 0.343 4.304 3.960 0.001 0.000 0.260 284 G C -0.175 174.699 174.900 -0.045 0.000 1.238 284 G CA -0.462 44.609 45.100 -0.048 0.000 0.934 284 G HN 0.448 nan 8.290 nan 0.000 0.534 285 N N -1.589 117.071 118.700 -0.066 0.000 2.531 285 N HA 0.672 5.413 4.740 0.001 0.000 0.290 285 N C -0.938 174.590 175.510 0.030 0.000 1.257 285 N CA -0.634 52.401 53.050 -0.025 0.000 0.863 285 N CB 1.720 40.163 38.487 -0.074 0.000 1.320 285 N HN 0.327 nan 8.380 nan 0.000 0.538 286 M N 1.104 120.808 119.600 0.173 0.000 2.324 286 M HA 0.402 4.883 4.480 0.001 0.000 0.288 286 M C -1.636 175.060 176.300 0.661 0.000 1.097 286 M CA -0.529 54.964 55.300 0.322 0.000 0.928 286 M CB 2.177 34.885 32.600 0.180 0.000 1.648 286 M HN 0.287 nan 8.290 nan 0.000 0.460 287 F N 4.677 124.878 119.950 0.419 0.000 2.430 287 F HA 0.495 5.022 4.527 0.001 0.000 0.362 287 F C -2.148 173.976 175.800 0.539 0.000 1.103 287 F CA -2.610 55.710 58.000 0.532 0.000 1.045 287 F CB 1.115 40.519 39.000 0.673 0.000 1.276 287 F HN 0.200 nan 8.300 nan 0.000 0.444 288 P HA 0.165 nan 4.420 nan 0.000 0.272 288 P C 0.206 177.658 177.300 0.254 0.000 1.223 288 P CA -0.037 62.869 63.100 -0.323 0.000 0.784 288 P CB 1.586 33.034 31.700 -0.420 0.000 0.923 289 T N 1.191 115.746 114.554 0.002 0.000 2.983 289 T HA 0.157 4.508 4.350 0.001 0.000 0.250 289 T C 1.052 175.699 174.700 -0.088 0.000 1.037 289 T CA 0.925 63.083 62.100 0.097 0.000 1.142 289 T CB -0.352 68.510 68.868 -0.010 0.000 0.876 289 T HN 0.551 nan 8.240 nan 0.000 0.455 290 I N -1.640 118.718 120.570 -0.355 0.000 2.969 290 I HA 0.840 5.011 4.170 0.001 0.000 0.307 290 I C -0.568 175.169 176.117 -0.633 0.000 1.149 290 I CA -1.341 59.562 61.300 -0.661 0.000 1.008 290 I CB 2.102 39.862 38.000 -0.401 0.000 1.232 290 I HN 0.007 nan 8.210 nan 0.000 0.435 291 G N 1.581 109.954 108.800 -0.713 0.000 2.590 291 G HA2 0.619 4.580 3.960 0.001 0.000 0.310 291 G HA3 0.619 4.580 3.960 0.001 0.000 0.310 291 G C -1.789 173.059 174.900 -0.087 0.000 1.347 291 G CA -0.450 44.511 45.100 -0.231 0.000 0.963 291 G HN 0.588 nan 8.290 nan 0.000 0.494 292 D N 1.629 122.083 120.400 0.090 0.000 2.414 292 D HA 0.315 4.955 4.640 0.001 0.000 0.232 292 D C -0.025 176.380 176.300 0.174 0.000 1.070 292 D CA -0.165 53.903 54.000 0.114 0.000 0.839 292 D CB 2.158 43.083 40.800 0.208 0.000 1.079 292 D HN 0.109 nan 8.370 nan 0.000 0.521 293 V N 4.152 124.135 119.914 0.116 0.000 2.432 293 V HA 0.108 4.229 4.120 0.001 0.000 0.271 293 V C 0.456 176.515 176.094 -0.059 0.000 1.046 293 V CA -0.262 62.115 62.300 0.129 0.000 0.945 293 V CB 0.504 32.452 31.823 0.209 0.000 0.992 293 V HN 0.446 nan 8.190 nan 0.000 0.471 294 H N 5.293 124.187 119.070 -0.294 0.000 2.458 294 H HA 0.587 5.143 4.556 0.001 0.000 0.330 294 H C -1.045 173.828 175.328 -0.757 0.000 1.111 294 H CA -0.658 55.021 56.048 -0.615 0.000 1.245 294 H CB 2.058 31.093 29.762 -1.210 0.000 1.456 294 H HN 0.339 nan 8.280 nan 0.000 0.488 295 L N 1.758 122.719 121.223 -0.436 0.000 2.370 295 L HA 0.716 5.057 4.340 0.001 0.000 0.266 295 L C -0.228 176.473 176.870 -0.281 0.000 1.002 295 L CA -0.725 53.797 54.840 -0.530 0.000 0.818 295 L CB 1.865 43.704 42.059 -0.367 0.000 1.325 295 L HN 0.741 nan 8.230 nan 0.000 0.418 296 A N 1.958 124.514 122.820 -0.440 0.000 2.566 296 A HA 0.884 5.205 4.320 0.001 0.000 0.297 296 A C -2.996 174.212 177.584 -0.628 0.000 1.059 296 A CA -1.182 50.533 52.037 -0.538 0.000 0.691 296 A CB 1.858 20.821 19.000 -0.062 0.000 1.282 296 A HN 0.407 nan 8.150 nan 0.000 0.401 297 P HA 0.571 nan 4.420 nan 0.000 0.278 297 P C -0.946 176.211 177.300 -0.238 0.000 1.238 297 P CA 0.074 62.829 63.100 -0.574 0.000 0.794 297 P CB 0.436 31.785 31.700 -0.585 0.000 0.955 298 F N -1.553 118.257 119.950 -0.233 0.000 2.603 298 F HA 0.752 5.280 4.527 0.002 0.000 0.317 298 F C -0.637 175.135 175.800 -0.045 0.000 1.066 298 F CA -1.186 56.715 58.000 -0.164 0.000 0.941 298 F CB 1.396 40.230 39.000 -0.277 0.000 1.291 298 F HN 0.198 nan 8.300 nan 0.000 0.472 299 T N 1.454 116.136 114.554 0.213 0.000 2.779 299 T HA 0.406 4.757 4.350 0.001 0.000 0.280 299 T C -1.726 173.223 174.700 0.416 0.000 0.987 299 T CA -0.245 62.037 62.100 0.303 0.000 0.966 299 T CB 0.416 69.385 68.868 0.169 0.000 0.933 299 T HN 0.791 nan 8.240 nan 0.000 0.442 300 D N 3.687 124.363 120.400 0.460 0.000 2.411 300 D HA 0.174 4.814 4.640 0.001 0.000 0.239 300 D C 0.654 176.853 176.300 -0.169 0.000 1.307 300 D CA -0.335 53.763 54.000 0.163 0.000 0.930 300 D CB 1.649 42.559 40.800 0.183 0.000 1.395 300 D HN 0.645 nan 8.370 nan 0.000 0.536 301 E N 1.536 121.638 120.200 -0.163 0.000 2.153 301 E HA -0.172 4.179 4.350 0.001 0.000 0.194 301 E C 1.490 178.070 176.600 -0.033 0.000 0.988 301 E CA 1.624 57.903 56.400 -0.202 0.000 0.811 301 E CB 0.357 30.073 29.700 0.026 0.000 0.746 301 E HN 0.378 nan 8.360 nan 0.000 0.466 302 Q N -0.073 119.728 119.800 0.002 0.000 2.046 302 Q HA -0.063 4.278 4.340 0.001 0.000 0.200 302 Q C 2.167 178.183 176.000 0.026 0.000 0.975 302 Q CA 1.354 57.172 55.803 0.025 0.000 0.836 302 Q CB -0.289 28.459 28.738 0.017 0.000 0.896 302 Q HN 0.335 nan 8.270 nan 0.000 0.428 303 L N -0.567 120.666 121.223 0.018 0.000 1.990 303 L HA -0.273 4.068 4.340 0.001 0.000 0.213 303 L C 2.211 179.097 176.870 0.026 0.000 1.072 303 L CA 1.963 56.813 54.840 0.017 0.000 0.755 303 L CB -0.465 41.614 42.059 0.033 0.000 0.889 303 L HN 0.415 nan 8.230 nan 0.000 0.432 304 Y N -0.222 120.050 120.300 -0.048 0.000 2.165 304 Y HA -0.348 4.203 4.550 0.001 0.000 0.286 304 Y C 2.554 178.562 175.900 0.180 0.000 1.155 304 Y CA 2.143 60.281 58.100 0.063 0.000 1.164 304 Y CB -0.112 38.372 38.460 0.039 0.000 0.978 304 Y HN 0.164 nan 8.280 nan 0.000 0.513 305 M N 0.444 120.187 119.600 0.237 0.000 2.132 305 M HA -0.173 4.308 4.480 0.001 0.000 0.263 305 M C 2.224 178.584 176.300 0.099 0.000 1.065 305 M CA 1.812 57.242 55.300 0.217 0.000 1.122 305 M CB -0.481 32.215 32.600 0.160 0.000 1.365 305 M HN 0.368 nan 8.290 nan 0.000 0.411 306 E N -0.682 119.515 120.200 -0.005 0.000 2.118 306 E HA -0.285 4.065 4.350 0.001 0.000 0.195 306 E C 1.895 178.352 176.600 -0.238 0.000 0.992 306 E CA 1.208 57.551 56.400 -0.094 0.000 0.804 306 E CB 0.101 29.744 29.700 -0.095 0.000 0.741 306 E HN 0.398 nan 8.360 nan 0.000 0.458 307 Q N -0.235 119.358 119.800 -0.344 0.000 2.096 307 Q HA -0.161 4.180 4.340 0.001 0.000 0.204 307 Q C 1.822 177.559 176.000 -0.439 0.000 0.982 307 Q CA 1.567 57.025 55.803 -0.575 0.000 0.850 307 Q CB -0.459 27.717 28.738 -0.937 0.000 0.901 307 Q HN 0.359 nan 8.270 nan 0.000 0.422 308 F N -0.222 119.671 119.950 -0.096 0.000 2.163 308 F HA -0.116 4.412 4.527 0.001 0.000 0.297 308 F C 2.368 178.171 175.800 0.005 0.000 1.094 308 F CA 1.379 59.382 58.000 0.005 0.000 1.290 308 F CB -0.864 38.147 39.000 0.018 0.000 1.017 308 F HN 0.006 nan 8.300 nan 0.000 0.483 309 T N 0.244 114.879 114.554 0.136 0.000 2.653 309 T HA -0.266 4.084 4.350 0.001 0.000 0.268 309 T C 1.948 176.662 174.700 0.022 0.000 1.035 309 T CA 1.779 63.921 62.100 0.069 0.000 1.154 309 T CB -0.310 68.567 68.868 0.016 0.000 0.862 309 T HN 0.224 nan 8.240 nan 0.000 0.441 310 K N 0.823 121.144 120.400 -0.131 0.000 2.062 310 K HA 0.132 4.452 4.320 0.001 0.000 0.205 310 K C 2.727 179.383 176.600 0.093 0.000 1.051 310 K CA 1.069 57.229 56.287 -0.212 0.000 0.941 310 K CB -0.269 31.773 32.500 -0.763 0.000 0.719 310 K HN 0.298 nan 8.250 nan 0.000 0.440 311 A N 1.785 124.696 122.820 0.151 0.000 2.015 311 A HA -0.132 4.189 4.320 0.001 0.000 0.219 311 A C 1.611 179.479 177.584 0.474 0.000 1.163 311 A CA 1.332 53.645 52.037 0.460 0.000 0.646 311 A CB -0.339 18.842 19.000 0.301 0.000 0.806 311 A HN 0.222 nan 8.150 nan 0.000 0.448 312 N N -0.915 117.983 118.700 0.329 0.000 2.512 312 N HA -0.089 4.652 4.740 0.001 0.000 0.183 312 N C 1.160 176.822 175.510 0.253 0.000 1.073 312 N CA 0.744 53.975 53.050 0.302 0.000 0.911 312 N CB -0.608 38.024 38.487 0.241 0.000 0.964 312 N HN 0.565 nan 8.380 nan 0.000 0.447 313 F N 0.384 120.384 119.950 0.083 0.000 2.085 313 F HA -0.253 4.275 4.527 0.002 0.000 0.299 313 F C 1.427 177.109 175.800 -0.196 0.000 1.096 313 F CA 1.636 59.560 58.000 -0.127 0.000 1.227 313 F CB -0.524 38.295 39.000 -0.303 0.000 0.983 313 F HN 0.033 nan 8.300 nan 0.000 0.482 314 W N -1.898 119.350 121.300 -0.086 0.000 2.595 314 W HA -0.080 4.581 4.660 0.001 0.000 0.257 314 W C 0.810 177.303 176.519 -0.043 0.000 1.267 314 W CA 0.351 57.601 57.345 -0.159 0.000 1.300 314 W CB -0.829 28.672 29.460 0.068 0.000 1.120 314 W HN -0.015 nan 8.180 nan 0.000 0.618 315 Y N 3.323 123.660 120.300 0.062 0.000 2.826 315 Y HA 0.159 4.709 4.550 0.001 0.000 0.371 315 Y C 0.252 176.143 175.900 -0.015 0.000 1.252 315 Y CA -0.569 57.563 58.100 0.053 0.000 1.813 315 Y CB -1.067 37.450 38.460 0.095 0.000 1.913 315 Y HN 0.096 nan 8.280 nan 0.000 0.447 316 Q N 2.231 121.919 119.800 -0.186 0.000 2.289 316 Q HA 0.408 4.749 4.340 0.001 0.000 0.270 316 Q C -2.902 173.000 176.000 -0.163 0.000 1.038 316 Q CA -2.259 53.427 55.803 -0.196 0.000 0.812 316 Q CB 2.716 31.367 28.738 -0.146 0.000 1.300 316 Q HN 0.082 nan 8.270 nan 0.000 0.427 317 P HA 0.002 nan 4.420 nan 0.000 0.249 317 P C 0.117 177.393 177.300 -0.040 0.000 1.229 317 P CA 0.279 63.318 63.100 -0.102 0.000 0.788 317 P CB 0.485 32.116 31.700 -0.115 0.000 1.072 318 S N -0.454 115.232 115.700 -0.024 0.000 2.606 318 S HA 0.266 4.736 4.470 0.001 0.000 0.156 318 S C -0.898 173.721 174.600 0.031 0.000 1.308 318 S CA -0.662 57.538 58.200 0.001 0.000 1.228 318 S CB -1.032 62.151 63.200 -0.029 0.000 1.568 318 S HN -0.079 nan 8.310 nan 0.000 0.397 319 F N 4.728 124.628 119.950 -0.084 0.000 2.487 319 F HA 0.300 4.827 4.527 0.001 0.000 0.364 319 F C 1.158 177.025 175.800 0.111 0.000 1.126 319 F CA 0.455 58.434 58.000 -0.034 0.000 1.135 319 F CB -0.497 38.435 39.000 -0.113 0.000 1.127 319 F HN 0.628 nan 8.300 nan 0.000 0.559 320 H N 3.886 122.681 119.070 -0.458 0.000 2.655 320 H HA -0.208 4.349 4.556 0.001 0.000 0.313 320 H C 1.464 176.702 175.328 -0.150 0.000 1.141 320 H CA 0.766 56.604 56.048 -0.349 0.000 1.138 320 H CB -1.365 28.108 29.762 -0.481 0.000 1.446 320 H HN 1.144 nan 8.280 nan 0.000 0.415 321 G N -1.113 107.672 108.800 -0.026 0.000 2.162 321 G HA2 -0.294 3.667 3.960 0.001 0.000 0.260 321 G HA3 -0.294 3.667 3.960 0.001 0.000 0.260 321 G C 0.181 175.102 174.900 0.035 0.000 0.976 321 G CA 0.263 45.364 45.100 0.000 0.000 0.655 321 G HN 0.475 nan 8.290 nan 0.000 0.533 322 V N 0.704 120.663 119.914 0.075 0.000 2.495 322 V HA 0.551 4.672 4.120 0.001 0.000 0.298 322 V C -0.392 175.761 176.094 0.097 0.000 1.031 322 V CA -0.931 61.431 62.300 0.103 0.000 0.871 322 V CB 1.964 33.886 31.823 0.164 0.000 0.988 322 V HN 0.283 nan 8.190 nan 0.000 0.432 323 D N 3.920 124.360 120.400 0.066 0.000 2.339 323 D HA 0.306 4.946 4.640 0.001 0.000 0.241 323 D C 0.585 176.928 176.300 0.072 0.000 1.183 323 D CA -0.013 54.010 54.000 0.039 0.000 0.859 323 D CB 1.378 42.188 40.800 0.017 0.000 1.067 323 D HN 0.460 nan 8.370 nan 0.000 0.484 324 L N 2.692 123.953 121.223 0.063 0.000 2.585 324 L HA -0.009 4.332 4.340 0.001 0.000 0.226 324 L C 2.222 179.221 176.870 0.215 0.000 1.113 324 L CA 0.098 55.036 54.840 0.162 0.000 0.876 324 L CB -0.087 42.000 42.059 0.047 0.000 1.072 324 L HN 0.349 nan 8.230 nan 0.000 0.468 325 S N 0.527 116.295 115.700 0.113 0.000 2.447 325 S HA -0.128 4.343 4.470 0.001 0.000 0.233 325 S C 2.077 176.804 174.600 0.211 0.000 1.006 325 S CA 0.790 59.098 58.200 0.180 0.000 0.957 325 S CB -0.246 62.942 63.200 -0.020 0.000 0.773 325 S HN 0.341 nan 8.310 nan 0.000 0.507 326 A N 1.213 124.113 122.820 0.133 0.000 2.172 326 A HA 0.290 4.611 4.320 0.001 0.000 0.216 326 A C 1.905 179.522 177.584 0.055 0.000 1.154 326 A CA 0.736 52.829 52.037 0.094 0.000 0.701 326 A CB -0.579 18.459 19.000 0.063 0.000 0.789 326 A HN 0.586 nan 8.150 nan 0.000 0.465 327 L N -1.113 120.143 121.223 0.055 0.000 2.700 327 L HA 0.146 4.486 4.340 0.001 0.000 0.234 327 L C 2.296 179.087 176.870 -0.132 0.000 1.156 327 L CA -0.230 54.543 54.840 -0.111 0.000 0.946 327 L CB -0.154 41.723 42.059 -0.304 0.000 1.216 327 L HN 0.312 nan 8.230 nan 0.000 0.493 328 R N 1.036 121.588 120.500 0.085 0.000 2.075 328 R HA -0.073 4.268 4.340 0.001 0.000 0.232 328 R C 1.997 178.322 176.300 0.043 0.000 1.126 328 R CA 1.522 57.709 56.100 0.146 0.000 0.963 328 R CB -0.410 30.058 30.300 0.280 0.000 0.858 328 R HN 0.359 nan 8.270 nan 0.000 0.435 329 G N 0.223 109.035 108.800 0.019 0.000 2.446 329 G HA2 -0.287 3.674 3.960 0.001 0.000 0.217 329 G HA3 -0.287 3.674 3.960 0.001 0.000 0.217 329 G C 1.562 176.429 174.900 -0.055 0.000 1.168 329 G CA 1.112 46.209 45.100 -0.006 0.000 0.771 329 G HN 0.483 nan 8.290 nan 0.000 0.551 330 A N 0.975 123.727 122.820 -0.113 0.000 1.930 330 A HA 0.348 4.668 4.320 0.001 0.000 0.217 330 A C 2.798 180.242 177.584 -0.233 0.000 1.175 330 A CA 2.079 54.015 52.037 -0.168 0.000 0.627 330 A CB -0.677 18.198 19.000 -0.208 0.000 0.815 330 A HN 0.770 nan 8.150 nan 0.000 0.443 331 A N -0.432 122.205 122.820 -0.305 0.000 1.902 331 A HA 0.010 4.331 4.320 0.001 0.000 0.217 331 A C 2.224 179.752 177.584 -0.094 0.000 1.181 331 A CA 1.740 53.585 52.037 -0.319 0.000 0.623 331 A CB -0.939 17.883 19.000 -0.297 0.000 0.818 331 A HN 0.357 nan 8.150 nan 0.000 0.443 332 V N 0.788 120.708 119.914 0.010 0.000 2.255 332 V HA -0.292 3.828 4.120 0.001 0.000 0.247 332 V C 2.266 178.417 176.094 0.095 0.000 1.051 332 V CA 2.360 64.691 62.300 0.052 0.000 1.018 332 V CB -0.884 30.927 31.823 -0.019 0.000 0.641 332 V HN 0.527 nan 8.190 nan 0.000 0.445 333 D N -0.331 120.076 120.400 0.010 0.000 2.127 333 D HA -0.254 4.387 4.640 0.001 0.000 0.190 333 D C 2.165 178.479 176.300 0.024 0.000 1.000 333 D CA 1.967 55.981 54.000 0.023 0.000 0.839 333 D CB -0.278 40.509 40.800 -0.023 0.000 0.955 333 D HN 0.639 nan 8.370 nan 0.000 0.446 334 E N -0.430 119.714 120.200 -0.093 0.000 2.058 334 E HA -0.220 4.131 4.350 0.001 0.000 0.194 334 E C 2.185 178.703 176.600 -0.138 0.000 0.997 334 E CA 0.958 57.260 56.400 -0.163 0.000 0.801 334 E CB -0.114 29.399 29.700 -0.310 0.000 0.746 334 E HN 0.290 nan 8.360 nan 0.000 0.450 335 Y N -0.504 119.763 120.300 -0.055 0.000 2.181 335 Y HA -0.164 4.387 4.550 0.001 0.000 0.288 335 Y C 2.056 177.848 175.900 -0.181 0.000 1.146 335 Y CA 1.184 59.191 58.100 -0.155 0.000 1.164 335 Y CB -0.568 37.744 38.460 -0.247 0.000 0.982 335 Y HN 0.120 nan 8.280 nan 0.000 0.515 336 F N -0.369 119.594 119.950 0.021 0.000 2.451 336 F HA -0.084 4.444 4.527 0.001 0.000 0.299 336 F C 1.969 177.802 175.800 0.054 0.000 1.101 336 F CA 1.034 59.043 58.000 0.016 0.000 1.436 336 F CB -0.217 38.778 39.000 -0.008 0.000 1.074 336 F HN -0.105 nan 8.300 nan 0.000 0.553 337 R N -0.081 120.520 120.500 0.170 0.000 2.313 337 R HA 0.037 4.378 4.340 0.001 0.000 0.199 337 R C 0.090 176.452 176.300 0.103 0.000 0.958 337 R CA 0.190 56.365 56.100 0.126 0.000 1.047 337 R CB -0.126 30.224 30.300 0.084 0.000 0.955 337 R HN 0.321 nan 8.270 nan 0.000 0.481 338 Q N 1.238 121.093 119.800 0.091 0.000 2.331 338 Q HA 0.253 4.593 4.340 0.001 0.000 0.257 338 Q C -2.434 173.633 176.000 0.112 0.000 0.957 338 Q CA -2.254 53.614 55.803 0.108 0.000 0.923 338 Q CB 1.445 30.262 28.738 0.131 0.000 1.212 338 Q HN -0.101 nan 8.270 nan 0.000 0.443 339 P HA -0.004 nan 4.420 nan 0.000 0.271 339 P C -0.850 176.507 177.300 0.095 0.000 1.218 339 P CA -0.153 63.005 63.100 0.097 0.000 0.780 339 P CB 0.671 32.416 31.700 0.074 0.000 0.901 340 V N 4.188 124.147 119.914 0.074 0.000 2.383 340 V HA 0.173 4.293 4.120 0.001 0.000 0.275 340 V C 0.208 176.258 176.094 -0.072 0.000 1.036 340 V CA -0.481 61.836 62.300 0.028 0.000 0.889 340 V CB 1.478 33.324 31.823 0.039 0.000 0.985 340 V HN 0.225 nan 8.190 nan 0.000 0.459 341 V N 4.775 124.556 119.914 -0.221 0.000 2.350 341 V HA 0.653 4.774 4.120 0.001 0.000 0.276 341 V C -0.317 175.421 176.094 -0.593 0.000 1.028 341 V CA 0.024 62.108 62.300 -0.360 0.000 0.860 341 V CB 1.246 32.757 31.823 -0.520 0.000 0.990 341 V HN 1.009 nan 8.190 nan 0.000 0.453 342 D N 1.876 122.049 120.400 -0.379 0.000 2.798 342 D HA 0.257 4.897 4.640 0.001 0.000 0.265 342 D C -0.730 175.540 176.300 -0.049 0.000 1.223 342 D CA -0.293 53.523 54.000 -0.308 0.000 0.743 342 D CB 2.421 43.118 40.800 -0.171 0.000 1.276 342 D HN 0.485 nan 8.370 nan 0.000 0.421 343 T N 0.013 114.575 114.554 0.013 0.000 2.923 343 T HA 0.853 5.204 4.350 0.001 0.000 0.281 343 T C -0.744 173.951 174.700 -0.009 0.000 0.995 343 T CA -0.314 61.712 62.100 -0.123 0.000 0.985 343 T CB 0.305 69.056 68.868 -0.195 0.000 1.114 343 T HN 0.282 nan 8.240 nan 0.000 0.548 344 F N -0.609 119.303 119.950 -0.064 0.000 2.711 344 F HA 0.543 5.071 4.527 0.001 0.000 0.313 344 F C -0.605 175.148 175.800 -0.079 0.000 1.141 344 F CA -1.480 56.474 58.000 -0.077 0.000 0.941 344 F CB 0.528 39.451 39.000 -0.127 0.000 1.349 344 F HN 0.327 nan 8.300 nan 0.000 0.464 345 D N 1.869 122.374 120.400 0.176 0.000 2.425 345 D HA 0.139 4.780 4.640 0.001 0.000 0.247 345 D C 1.383 177.791 176.300 0.179 0.000 1.147 345 D CA 0.088 54.143 54.000 0.093 0.000 0.879 345 D CB 1.235 42.074 40.800 0.064 0.000 1.179 345 D HN 0.740 nan 8.370 nan 0.000 0.456 346 I N 1.328 121.939 120.570 0.068 0.000 2.756 346 I HA -0.119 4.051 4.170 0.001 0.000 0.262 346 I C 1.823 177.996 176.117 0.095 0.000 1.225 346 I CA 0.545 61.896 61.300 0.085 0.000 1.472 346 I CB -0.086 37.893 38.000 -0.035 0.000 1.094 346 I HN 0.129 nan 8.210 nan 0.000 0.454 347 R N 1.520 122.056 120.500 0.060 0.000 2.280 347 R HA 0.093 4.434 4.340 0.001 0.000 0.207 347 R C 2.254 178.562 176.300 0.014 0.000 1.043 347 R CA 1.246 57.359 56.100 0.021 0.000 1.006 347 R CB -0.476 29.819 30.300 -0.009 0.000 0.885 347 R HN 0.693 nan 8.270 nan 0.000 0.467 348 I N -1.720 118.887 120.570 0.062 0.000 3.001 348 I HA -0.005 4.165 4.170 0.001 0.000 0.268 348 I C 0.012 176.180 176.117 0.085 0.000 1.267 348 I CA 0.519 61.855 61.300 0.060 0.000 1.472 348 I CB -0.039 37.981 38.000 0.034 0.000 1.089 348 I HN -0.105 nan 8.210 nan 0.000 0.468 349 L N 1.912 123.198 121.223 0.106 0.000 2.360 349 L HA 0.174 4.515 4.340 0.001 0.000 0.276 349 L C 1.057 178.011 176.870 0.141 0.000 1.121 349 L CA -0.186 54.727 54.840 0.123 0.000 0.845 349 L CB 1.073 43.236 42.059 0.172 0.000 1.143 349 L HN 0.284 nan 8.230 nan 0.000 0.452 350 M N 2.751 122.397 119.600 0.076 0.000 2.428 350 M HA 0.315 4.796 4.480 0.001 0.000 0.239 350 M C 0.263 176.593 176.300 0.050 0.000 1.121 350 M CA 0.260 55.634 55.300 0.124 0.000 1.019 350 M CB 0.021 32.637 32.600 0.027 0.000 1.485 350 M HN 0.697 nan 8.290 nan 0.000 0.484 351 A N 0.400 123.223 122.820 0.004 0.000 2.608 351 A HA 0.449 4.769 4.320 0.001 0.000 0.292 351 A C -0.635 177.001 177.584 0.087 0.000 1.066 351 A CA -0.870 51.182 52.037 0.026 0.000 0.676 351 A CB 1.336 20.345 19.000 0.015 0.000 1.277 351 A HN 0.163 nan 8.150 nan 0.000 0.413 352 K N 1.223 121.715 120.400 0.153 0.000 2.489 352 K HA 0.245 4.566 4.320 0.001 0.000 0.278 352 K C 0.718 177.484 176.600 0.277 0.000 1.000 352 K CA 0.656 57.064 56.287 0.201 0.000 1.012 352 K CB 0.262 32.871 32.500 0.182 0.000 0.903 352 K HN 1.000 nan 8.250 nan 0.000 0.485 353 S N 2.122 117.995 115.700 0.288 0.000 2.579 353 S HA 0.125 4.595 4.470 0.001 0.000 0.275 353 S C 0.035 174.792 174.600 0.261 0.000 1.345 353 S CA -0.999 57.372 58.200 0.285 0.000 1.031 353 S CB 1.240 64.584 63.200 0.239 0.000 0.892 353 S HN 0.340 nan 8.310 nan 0.000 0.529 354 V N 2.505 122.549 119.914 0.216 0.000 2.472 354 V HA 0.485 4.606 4.120 0.001 0.000 0.290 354 V C 0.225 176.271 176.094 -0.081 0.000 1.037 354 V CA -0.696 61.626 62.300 0.036 0.000 0.908 354 V CB 1.539 33.306 31.823 -0.093 0.000 0.985 354 V HN 0.973 nan 8.190 nan 0.000 0.454 355 K N 3.603 123.918 120.400 -0.142 0.000 2.244 355 K HA 0.462 4.782 4.320 0.001 0.000 0.260 355 K C -1.760 174.795 176.600 -0.075 0.000 0.951 355 K CA -0.626 55.480 56.287 -0.302 0.000 0.826 355 K CB 1.253 33.513 32.500 -0.400 0.000 1.108 355 K HN 0.651 nan 8.250 nan 0.000 0.433 356 Y N 2.488 122.703 120.300 -0.141 0.000 2.328 356 Y HA 0.303 4.854 4.550 0.001 0.000 0.333 356 Y C -1.041 174.842 175.900 -0.027 0.000 0.958 356 Y CA -0.392 57.685 58.100 -0.038 0.000 1.167 356 Y CB 1.650 40.135 38.460 0.041 0.000 1.151 356 Y HN 0.511 nan 8.280 nan 0.000 0.470 357 T N 6.097 120.434 114.554 -0.362 0.000 2.795 357 T HA 0.468 4.819 4.350 0.001 0.000 0.282 357 T C -0.855 173.665 174.700 -0.301 0.000 0.980 357 T CA -0.573 61.378 62.100 -0.248 0.000 1.012 357 T CB 0.956 69.693 68.868 -0.219 0.000 0.936 357 T HN 0.387 nan 8.240 nan 0.000 0.457 358 V N 4.367 124.184 119.914 -0.162 0.000 2.334 358 V HA 0.346 4.467 4.120 0.001 0.000 0.281 358 V C 0.299 176.128 176.094 -0.442 0.000 1.016 358 V CA -1.120 61.093 62.300 -0.145 0.000 0.832 358 V CB 1.090 32.986 31.823 0.122 0.000 0.999 358 V HN 0.766 nan 8.190 nan 0.000 0.439 359 N N 4.119 122.650 118.700 -0.282 0.000 2.415 359 N HA 0.214 4.955 4.740 0.001 0.000 0.246 359 N C 0.527 175.949 175.510 -0.146 0.000 1.078 359 N CA -0.323 52.562 53.050 -0.276 0.000 0.942 359 N CB 0.597 38.994 38.487 -0.149 0.000 1.140 359 N HN 0.433 nan 8.380 nan 0.000 0.501 360 F N 2.484 122.439 119.950 0.009 0.000 2.365 360 F HA -0.013 4.515 4.527 0.002 0.000 0.300 360 F C 1.953 177.721 175.800 -0.053 0.000 1.090 360 F CA 0.347 58.349 58.000 0.004 0.000 1.408 360 F CB -0.360 38.676 39.000 0.061 0.000 1.060 360 F HN 0.460 nan 8.300 nan 0.000 0.534 361 L N -0.453 120.828 121.223 0.097 0.000 2.093 361 L HA -0.179 4.162 4.340 0.001 0.000 0.208 361 L C 2.150 179.026 176.870 0.011 0.000 1.085 361 L CA 1.510 56.370 54.840 0.033 0.000 0.755 361 L CB -0.386 41.682 42.059 0.016 0.000 0.904 361 L HN 0.142 nan 8.230 nan 0.000 0.435 362 E N -0.270 119.934 120.200 0.007 0.000 2.216 362 E HA 0.110 4.461 4.350 0.001 0.000 0.192 362 E C 0.865 177.471 176.600 0.011 0.000 0.973 362 E CA 0.163 56.561 56.400 -0.003 0.000 0.851 362 E CB 0.162 29.851 29.700 -0.019 0.000 0.804 362 E HN 0.379 nan 8.360 nan 0.000 0.477 363 A N 1.718 124.564 122.820 0.044 0.000 2.483 363 A HA 0.125 4.446 4.320 0.001 0.000 0.238 363 A C -0.102 177.508 177.584 0.042 0.000 1.070 363 A CA 0.251 52.328 52.037 0.067 0.000 0.770 363 A CB 0.265 19.355 19.000 0.150 0.000 1.008 363 A HN -0.039 nan 8.150 nan 0.000 0.497 364 K N 0.293 120.706 120.400 0.022 0.000 2.139 364 K HA 0.287 4.608 4.320 0.001 0.000 0.243 364 K C 1.029 177.623 176.600 -0.010 0.000 0.983 364 K CA -0.398 55.886 56.287 -0.006 0.000 0.890 364 K CB 1.280 33.767 32.500 -0.022 0.000 1.090 364 K HN 0.822 nan 8.250 nan 0.000 0.445 365 E N 0.862 121.049 120.200 -0.022 0.000 2.085 365 E HA -0.179 4.172 4.350 0.001 0.000 0.194 365 E C 1.617 178.072 176.600 -0.242 0.000 0.994 365 E CA 1.627 58.005 56.400 -0.038 0.000 0.801 365 E CB -0.131 29.594 29.700 0.041 0.000 0.743 365 E HN 0.852 nan 8.360 nan 0.000 0.453 366 G N 0.572 109.203 108.800 -0.282 0.000 2.470 366 G HA2 -0.235 3.726 3.960 0.001 0.000 0.220 366 G HA3 -0.235 3.726 3.960 0.001 0.000 0.220 366 G C 1.035 175.746 174.900 -0.315 0.000 1.121 366 G CA 0.807 45.620 45.100 -0.477 0.000 0.766 366 G HN 0.255 nan 8.290 nan 0.000 0.553 367 D N 0.317 120.632 120.400 -0.142 0.000 2.309 367 D HA -0.027 4.614 4.640 0.001 0.000 0.212 367 D C 2.251 178.530 176.300 -0.034 0.000 0.968 367 D CA 0.444 54.419 54.000 -0.041 0.000 0.882 367 D CB 0.106 40.922 40.800 0.026 0.000 0.918 367 D HN 0.352 nan 8.370 nan 0.000 0.503 368 L N -0.613 120.563 121.223 -0.078 0.000 2.585 368 L HA 0.085 4.425 4.340 0.001 0.000 0.226 368 L C 1.724 178.669 176.870 0.125 0.000 1.113 368 L CA 0.145 54.987 54.840 0.004 0.000 0.876 368 L CB -0.143 41.982 42.059 0.111 0.000 1.072 368 L HN 0.085 nan 8.230 nan 0.000 0.468 369 H N -0.232 118.872 119.070 0.057 0.000 2.491 369 H HA 0.032 4.588 4.556 0.001 0.000 0.290 369 H C 1.007 176.362 175.328 0.045 0.000 1.050 369 H CA 0.326 56.391 56.048 0.028 0.000 1.309 369 H CB 0.396 30.161 29.762 0.005 0.000 1.392 369 H HN 0.069 nan 8.280 nan 0.000 0.554 370 R N 1.097 121.679 120.500 0.137 0.000 2.549 370 R HA 0.278 4.619 4.340 0.001 0.000 0.291 370 R C -2.051 174.241 176.300 -0.013 0.000 1.164 370 R CA -0.411 55.733 56.100 0.072 0.000 0.973 370 R CB 0.775 31.114 30.300 0.066 0.000 1.210 370 R HN 0.061 nan 8.270 nan 0.000 0.422 371 I N 3.390 123.904 120.570 -0.094 0.000 2.382 371 I HA 0.260 4.431 4.170 0.001 0.000 0.285 371 I C -0.173 175.820 176.117 -0.207 0.000 1.007 371 I CA -0.504 60.657 61.300 -0.231 0.000 1.142 371 I CB 1.868 39.563 38.000 -0.508 0.000 1.289 371 I HN 0.501 nan 8.210 nan 0.000 0.453 372 E N 7.754 127.861 120.200 -0.156 0.000 2.109 372 E HA 0.499 4.850 4.350 0.001 0.000 0.278 372 E C -1.078 175.443 176.600 -0.133 0.000 0.954 372 E CA -0.517 55.828 56.400 -0.091 0.000 0.779 372 E CB 0.989 30.679 29.700 -0.017 0.000 1.093 372 E HN 0.540 nan 8.360 nan 0.000 0.401 373 I N 7.432 127.947 120.570 -0.091 0.000 2.437 373 I HA 0.310 4.481 4.170 0.001 0.000 0.279 373 I C -2.303 173.865 176.117 0.086 0.000 1.028 373 I CA -2.383 58.901 61.300 -0.027 0.000 1.142 373 I CB 1.400 39.366 38.000 -0.057 0.000 1.266 373 I HN 0.371 nan 8.210 nan 0.000 0.461 374 P HA 0.389 nan 4.420 nan 0.000 0.276 374 P C -1.057 176.222 177.300 -0.036 0.000 1.244 374 P CA -0.218 62.828 63.100 -0.091 0.000 0.801 374 P CB 0.589 32.236 31.700 -0.090 0.000 1.006 375 F N -1.839 118.002 119.950 -0.181 0.000 2.619 375 F HA 0.758 5.286 4.527 0.001 0.000 0.308 375 F C -0.929 174.594 175.800 -0.462 0.000 1.097 375 F CA -1.372 56.381 58.000 -0.412 0.000 0.953 375 F CB 1.917 40.565 39.000 -0.586 0.000 1.287 375 F HN 0.075 nan 8.300 nan 0.000 0.446 376 K N 3.010 123.185 120.400 -0.375 0.000 2.579 376 K HA 0.587 4.908 4.320 0.001 0.000 0.250 376 K C -2.221 174.033 176.600 -0.577 0.000 0.952 376 K CA -0.400 55.660 56.287 -0.378 0.000 0.857 376 K CB 0.888 33.225 32.500 -0.271 0.000 1.123 376 K HN 0.583 nan 8.250 nan 0.000 0.433 377 F N 3.237 123.094 119.950 -0.154 0.000 2.408 377 F HA 0.320 4.848 4.527 0.001 0.000 0.344 377 F C 0.477 176.059 175.800 -0.364 0.000 1.112 377 F CA -0.559 57.318 58.000 -0.206 0.000 1.096 377 F CB 1.061 40.023 39.000 -0.063 0.000 1.129 377 F HN 0.392 nan 8.300 nan 0.000 0.486 378 H N 4.745 123.946 119.070 0.217 0.000 2.623 378 H HA 0.246 4.802 4.556 0.001 0.000 0.299 378 H C -0.107 175.260 175.328 0.065 0.000 1.052 378 H CA -0.777 55.331 56.048 0.101 0.000 1.231 378 H CB 0.810 30.607 29.762 0.058 0.000 1.389 378 H HN 0.352 nan 8.280 nan 0.000 0.469 379 M N 4.051 123.712 119.600 0.101 0.000 2.327 379 M HA -0.066 4.415 4.480 0.001 0.000 0.353 379 M C 1.303 177.580 176.300 -0.037 0.000 1.539 379 M CA 0.265 55.573 55.300 0.014 0.000 1.039 379 M CB 0.018 32.595 32.600 -0.037 0.000 1.967 379 M HN 0.584 nan 8.290 nan 0.000 0.459 380 L N 3.133 124.286 121.223 -0.117 0.000 2.307 380 L HA 0.017 4.358 4.340 0.001 0.000 0.211 380 L C 0.734 177.294 176.870 -0.516 0.000 1.099 380 L CA 0.659 55.305 54.840 -0.324 0.000 0.816 380 L CB -0.115 41.682 42.059 -0.437 0.000 0.952 380 L HN 0.599 nan 8.230 nan 0.000 0.455 381 H N -1.364 117.705 119.070 -0.001 0.000 2.690 381 H HA 0.371 4.928 4.556 0.001 0.000 0.368 381 H C -0.522 174.786 175.328 -0.033 0.000 1.150 381 H CA -0.842 55.205 56.048 -0.002 0.000 1.174 381 H CB 1.637 31.406 29.762 0.012 0.000 1.684 381 H HN -0.130 nan 8.280 nan 0.000 0.538 382 S N 0.727 116.488 115.700 0.102 0.000 2.548 382 S HA 0.562 5.033 4.470 0.001 0.000 0.277 382 S C 0.766 175.421 174.600 0.092 0.000 1.315 382 S CA 0.032 58.250 58.200 0.029 0.000 1.050 382 S CB 1.273 64.537 63.200 0.105 0.000 0.918 382 S HN 0.933 nan 8.310 nan 0.000 0.497 383 G N 0.977 109.803 108.800 0.044 0.000 2.321 383 G HA2 0.301 4.262 3.960 0.001 0.000 0.298 383 G HA3 0.301 4.262 3.960 0.001 0.000 0.298 383 G C -1.786 173.161 174.900 0.079 0.000 1.385 383 G CA -1.175 44.004 45.100 0.131 0.000 0.856 383 G HN 0.608 nan 8.290 nan 0.000 0.584 384 L N 0.659 121.904 121.223 0.037 0.000 2.319 384 L HA 0.466 4.807 4.340 0.001 0.000 0.280 384 L C 0.264 176.919 176.870 -0.358 0.000 1.099 384 L CA -0.886 53.857 54.840 -0.161 0.000 0.828 384 L CB 1.273 43.168 42.059 -0.273 0.000 1.150 384 L HN 0.251 nan 8.230 nan 0.000 0.442 385 V N 3.362 123.087 119.914 -0.315 0.000 2.385 385 V HA 0.082 4.202 4.120 0.001 0.000 0.269 385 V C 0.481 176.366 176.094 -0.348 0.000 1.043 385 V CA -0.195 61.934 62.300 -0.284 0.000 0.906 385 V CB 0.881 32.645 31.823 -0.098 0.000 0.995 385 V HN 0.706 nan 8.190 nan 0.000 0.467 386 H N 2.636 121.521 119.070 -0.309 0.000 2.595 386 H HA 0.507 5.064 4.556 0.001 0.000 0.265 386 H C 1.038 176.028 175.328 -0.563 0.000 0.953 386 H CA 0.772 56.656 56.048 -0.275 0.000 1.197 386 H CB 0.983 30.646 29.762 -0.165 0.000 1.438 386 H HN 0.841 nan 8.280 nan 0.000 0.531 387 G N -0.651 107.426 108.800 -1.204 0.000 2.341 387 G HA2 0.344 4.305 3.960 0.001 0.000 0.299 387 G HA3 0.344 4.305 3.960 0.001 0.000 0.299 387 G C -1.937 172.262 174.900 -1.168 0.000 1.274 387 G CA -0.974 43.232 45.100 -1.490 0.000 0.853 387 G HN 0.014 nan 8.290 nan 0.000 0.493 388 L N 0.351 121.266 121.223 -0.513 0.000 2.346 388 L HA 0.779 5.120 4.340 0.001 0.000 0.274 388 L C 0.442 177.387 176.870 0.124 0.000 1.007 388 L CA -1.024 53.667 54.840 -0.249 0.000 0.818 388 L CB 1.989 43.810 42.059 -0.397 0.000 1.284 388 L HN 0.835 nan 8.230 nan 0.000 0.424 389 A N 2.444 125.265 122.820 0.001 0.000 2.324 389 A HA 0.861 5.182 4.320 0.001 0.000 0.330 389 A C -1.226 176.315 177.584 -0.071 0.000 1.165 389 A CA -0.263 51.842 52.037 0.113 0.000 0.813 389 A CB 0.671 19.734 19.000 0.104 0.000 1.197 389 A HN 0.491 nan 8.150 nan 0.000 0.484 390 F N 0.520 120.644 119.950 0.289 0.000 2.551 390 F HA 0.707 5.235 4.527 0.001 0.000 0.316 390 F C -0.110 175.947 175.800 0.429 0.000 1.089 390 F CA -0.140 57.976 58.000 0.194 0.000 0.915 390 F CB 1.820 40.927 39.000 0.178 0.000 1.186 390 F HN 0.910 nan 8.300 nan 0.000 0.456 391 W N 2.286 123.819 121.300 0.388 0.000 2.962 391 W HA 0.807 5.467 4.660 0.001 0.000 0.405 391 W C -2.258 174.464 176.519 0.339 0.000 1.121 391 W CA -1.971 55.523 57.345 0.248 0.000 1.164 391 W CB 0.876 30.351 29.460 0.026 0.000 1.489 391 W HN 0.471 nan 8.180 nan 0.000 0.599 392 F N -0.390 119.768 119.950 0.347 0.000 2.693 392 F HA 0.707 5.235 4.527 0.001 0.000 0.309 392 F C -1.546 174.383 175.800 0.216 0.000 1.129 392 F CA -1.194 56.919 58.000 0.188 0.000 0.948 392 F CB 1.567 40.557 39.000 -0.017 0.000 1.315 392 F HN 0.209 nan 8.300 nan 0.000 0.447 393 D N 1.789 122.443 120.400 0.423 0.000 2.481 393 D HA 0.609 5.250 4.640 0.001 0.000 0.244 393 D C -0.870 175.650 176.300 0.367 0.000 1.057 393 D CA -0.330 53.891 54.000 0.368 0.000 0.848 393 D CB 2.535 43.631 40.800 0.494 0.000 1.388 393 D HN 0.728 nan 8.370 nan 0.000 0.475 394 V N -1.707 118.337 119.914 0.217 0.000 2.769 394 V HA 0.980 5.101 4.120 0.001 0.000 0.312 394 V C -0.647 175.212 176.094 -0.391 0.000 1.061 394 V CA -0.995 61.255 62.300 -0.084 0.000 0.931 394 V CB 1.628 33.345 31.823 -0.176 0.000 1.010 394 V HN 0.639 nan 8.190 nan 0.000 0.433 395 A N 3.261 125.602 122.820 -0.799 0.000 2.355 395 A HA 0.898 5.218 4.320 0.001 0.000 0.317 395 A C -1.126 175.857 177.584 -1.001 0.000 1.094 395 A CA -0.470 50.869 52.037 -1.163 0.000 0.764 395 A CB 1.025 18.933 19.000 -1.820 0.000 1.230 395 A HN 0.818 nan 8.150 nan 0.000 0.448 396 F N 2.301 121.827 119.950 -0.706 0.000 2.334 396 F HA 0.430 4.958 4.527 0.002 0.000 0.367 396 F C 0.117 175.526 175.800 -0.652 0.000 1.115 396 F CA -0.440 57.014 58.000 -0.911 0.000 1.116 396 F CB 0.995 39.167 39.000 -1.380 0.000 1.230 396 F HN 0.321 nan 8.300 nan 0.000 0.484 397 I N 3.776 124.218 120.570 -0.212 0.000 2.313 397 I HA 0.346 4.517 4.170 0.001 0.000 0.286 397 I C 0.861 177.125 176.117 0.245 0.000 1.091 397 I CA -0.176 61.111 61.300 -0.023 0.000 1.216 397 I CB 0.125 38.091 38.000 -0.056 0.000 1.434 397 I HN 0.703 nan 8.210 nan 0.000 0.487 398 G N 2.600 111.584 108.800 0.306 0.000 2.537 398 G HA2 0.239 4.200 3.960 0.001 0.000 0.297 398 G HA3 0.239 4.200 3.960 0.001 0.000 0.297 398 G C 0.628 175.624 174.900 0.160 0.000 1.310 398 G CA -0.390 44.938 45.100 0.381 0.000 1.027 398 G HN 0.445 nan 8.290 nan 0.000 0.505 399 S N -0.873 114.884 115.700 0.095 0.000 2.428 399 S HA 0.002 4.473 4.470 0.001 0.000 0.230 399 S C 2.084 176.700 174.600 0.028 0.000 1.014 399 S CA 0.528 58.750 58.200 0.036 0.000 0.957 399 S CB -0.167 63.030 63.200 -0.005 0.000 0.784 399 S HN 0.442 nan 8.310 nan 0.000 0.499 400 I N 0.632 121.222 120.570 0.034 0.000 2.810 400 I HA 0.218 4.388 4.170 0.001 0.000 0.262 400 I C 0.717 176.861 176.117 0.046 0.000 1.131 400 I CA 0.422 61.734 61.300 0.020 0.000 1.453 400 I CB 0.173 38.161 38.000 -0.019 0.000 1.161 400 I HN 0.315 nan 8.210 nan 0.000 0.444 401 M N -1.633 118.009 119.600 0.070 0.000 2.833 401 M HA 0.422 4.903 4.480 0.001 0.000 0.270 401 M C -1.396 174.939 176.300 0.059 0.000 1.209 401 M CA -0.699 54.641 55.300 0.066 0.000 0.826 401 M CB 2.046 34.682 32.600 0.061 0.000 1.657 401 M HN -0.391 nan 8.290 nan 0.000 0.492 402 T N 1.775 116.352 114.554 0.039 0.000 2.767 402 T HA 0.637 4.987 4.350 0.001 0.000 0.284 402 T C -0.703 173.985 174.700 -0.019 0.000 0.973 402 T CA -0.488 61.587 62.100 -0.040 0.000 0.996 402 T CB 1.283 70.129 68.868 -0.036 0.000 0.927 402 T HN 0.450 nan 8.240 nan 0.000 0.456 403 V N 3.772 123.628 119.914 -0.097 0.000 2.459 403 V HA 0.499 4.619 4.120 0.001 0.000 0.295 403 V C -0.924 175.153 176.094 -0.029 0.000 1.029 403 V CA -1.028 61.267 62.300 -0.009 0.000 0.874 403 V CB 1.554 33.331 31.823 -0.077 0.000 0.985 403 V HN 0.856 nan 8.190 nan 0.000 0.438 404 W N 4.457 125.792 121.300 0.059 0.000 2.573 404 W HA 0.703 5.364 4.660 0.001 0.000 0.326 404 W C -0.599 175.956 176.519 0.061 0.000 1.049 404 W CA -0.577 56.798 57.345 0.049 0.000 1.220 404 W CB 1.737 31.205 29.460 0.013 0.000 1.373 404 W HN 0.353 nan 8.180 nan 0.000 0.507 405 L N 3.674 125.078 121.223 0.301 0.000 2.298 405 L HA 0.595 4.935 4.340 0.001 0.000 0.284 405 L C -0.312 176.644 176.870 0.143 0.000 1.013 405 L CA -0.217 54.744 54.840 0.202 0.000 0.824 405 L CB 1.189 43.370 42.059 0.203 0.000 1.221 405 L HN 0.251 nan 8.230 nan 0.000 0.418 406 S N 1.850 117.587 115.700 0.060 0.000 2.503 406 S HA 0.625 5.095 4.470 0.001 0.000 0.301 406 S C 0.474 174.965 174.600 -0.182 0.000 1.087 406 S CA 0.069 58.244 58.200 -0.041 0.000 1.042 406 S CB 1.162 64.331 63.200 -0.052 0.000 1.043 406 S HN 0.777 nan 8.310 nan 0.000 0.489 407 T N 1.411 115.773 114.554 -0.319 0.000 3.266 407 T HA 0.584 4.935 4.350 0.001 0.000 0.278 407 T C 0.417 174.907 174.700 -0.350 0.000 1.010 407 T CA -0.154 61.728 62.100 -0.364 0.000 0.909 407 T CB -0.024 68.468 68.868 -0.627 0.000 1.122 407 T HN 0.694 nan 8.240 nan 0.000 0.536 408 A N 3.027 125.576 122.820 -0.451 0.000 2.425 408 A HA 0.546 4.867 4.320 0.001 0.000 0.242 408 A C -0.719 176.371 177.584 -0.824 0.000 1.077 408 A CA -1.453 49.994 52.037 -0.983 0.000 0.781 408 A CB 0.373 18.871 19.000 -0.837 0.000 1.020 408 A HN 0.286 nan 8.150 nan 0.000 0.494 409 P HA -0.113 nan 4.420 nan 0.000 0.226 409 P C 1.159 178.140 177.300 -0.532 0.000 1.153 409 P CA 1.782 64.401 63.100 -0.802 0.000 0.777 409 P CB -0.273 30.825 31.700 -1.002 0.000 0.794 410 T N -4.459 109.800 114.554 -0.492 0.000 3.067 410 T HA 0.056 4.407 4.350 0.001 0.000 0.261 410 T C 0.875 175.420 174.700 -0.257 0.000 1.110 410 T CA 0.310 62.221 62.100 -0.315 0.000 1.113 410 T CB -0.134 68.573 68.868 -0.269 0.000 0.917 410 T HN 0.003 nan 8.240 nan 0.000 0.499 411 E N 2.127 122.153 120.200 -0.290 0.000 2.280 411 E HA 0.408 4.759 4.350 0.001 0.000 0.264 411 E C -2.486 173.997 176.600 -0.194 0.000 1.064 411 E CA -2.482 53.790 56.400 -0.212 0.000 0.900 411 E CB 0.463 30.040 29.700 -0.206 0.000 1.123 411 E HN 0.151 nan 8.360 nan 0.000 0.418 412 P HA -0.047 nan 4.420 nan 0.000 0.266 412 P C -0.188 177.012 177.300 -0.166 0.000 1.193 412 P CA -0.257 62.767 63.100 -0.126 0.000 0.770 412 P CB 0.284 31.939 31.700 -0.075 0.000 0.836 413 L N 3.283 124.392 121.223 -0.190 0.000 2.490 413 L HA 0.188 4.529 4.340 0.001 0.000 0.274 413 L C 0.711 177.416 176.870 -0.276 0.000 1.201 413 L CA 1.064 55.739 54.840 -0.275 0.000 0.869 413 L CB -0.269 41.605 42.059 -0.307 0.000 1.123 413 L HN 0.581 nan 8.230 nan 0.000 0.484 414 T N 0.180 114.523 114.554 -0.352 0.000 2.927 414 T HA 0.340 4.691 4.350 0.001 0.000 0.286 414 T C 1.145 175.490 174.700 -0.591 0.000 1.040 414 T CA -0.011 61.882 62.100 -0.345 0.000 1.010 414 T CB 0.831 69.616 68.868 -0.139 0.000 1.177 414 T HN 0.722 nan 8.240 nan 0.000 0.546 415 H N -1.004 117.835 119.070 -0.385 0.000 2.561 415 H HA -0.007 4.550 4.556 0.002 0.000 0.278 415 H C 0.590 175.859 175.328 -0.100 0.000 1.014 415 H CA 0.258 56.085 56.048 -0.368 0.000 1.211 415 H CB -0.084 29.496 29.762 -0.303 0.000 1.365 415 H HN 0.593 nan 8.280 nan 0.000 0.594 416 W N 0.841 122.128 121.300 -0.022 0.000 2.863 416 W HA 0.030 4.691 4.660 0.002 0.000 0.258 416 W C 0.285 177.031 176.519 0.377 0.000 1.298 416 W CA -0.028 57.536 57.345 0.365 0.000 1.451 416 W CB -0.318 29.305 29.460 0.271 0.000 1.107 416 W HN 0.138 nan 8.180 nan 0.000 0.641 417 Y N -0.728 119.694 120.300 0.203 0.000 2.857 417 Y HA -0.400 4.151 4.550 0.001 0.000 0.463 417 Y C 0.772 176.683 175.900 0.018 0.000 1.175 417 Y CA 1.314 59.400 58.100 -0.024 0.000 2.549 417 Y CB -1.615 36.758 38.460 -0.145 0.000 1.208 417 Y HN -0.092 nan 8.280 nan 0.000 0.633 418 Q N -1.392 118.537 119.800 0.214 0.000 2.553 418 Q HA 0.755 5.096 4.340 0.001 0.000 0.293 418 Q C -1.682 174.500 176.000 0.303 0.000 1.038 418 Q CA -0.827 55.145 55.803 0.281 0.000 0.777 418 Q CB 2.876 31.740 28.738 0.210 0.000 1.487 418 Q HN 0.359 nan 8.270 nan 0.000 0.426 419 V N 0.979 121.129 119.914 0.394 0.000 2.540 419 V HA 0.643 4.764 4.120 0.001 0.000 0.302 419 V C -0.817 175.488 176.094 0.352 0.000 1.035 419 V CA -0.814 61.658 62.300 0.287 0.000 0.873 419 V CB 1.808 33.781 31.823 0.250 0.000 0.992 419 V HN 0.552 nan 8.190 nan 0.000 0.428 420 R N 2.414 123.025 120.500 0.185 0.000 2.494 420 R HA 0.682 5.022 4.340 0.001 0.000 0.305 420 R C -1.321 175.123 176.300 0.240 0.000 0.959 420 R CA -0.252 55.943 56.100 0.158 0.000 0.864 420 R CB 1.734 31.864 30.300 -0.284 0.000 1.159 420 R HN 0.743 nan 8.270 nan 0.000 0.446 421 C N 4.670 124.191 119.300 0.370 0.000 2.271 421 C HA 0.422 4.882 4.460 0.001 0.000 0.323 421 C C 0.152 175.246 174.990 0.174 0.000 1.245 421 C CA -1.021 58.151 59.018 0.258 0.000 1.548 421 C CB -0.316 27.587 27.740 0.271 0.000 2.214 421 C HN 0.695 nan 8.230 nan 0.000 0.477 422 L N 3.322 124.669 121.223 0.206 0.000 2.439 422 L HA 0.346 4.687 4.340 0.001 0.000 0.269 422 L C -0.031 176.989 176.870 0.250 0.000 1.179 422 L CA 0.045 55.023 54.840 0.230 0.000 0.828 422 L CB 0.215 42.477 42.059 0.337 0.000 1.106 422 L HN 0.464 nan 8.230 nan 0.000 0.467 423 F N 0.723 120.894 119.950 0.368 0.000 2.371 423 F HA 0.167 4.695 4.527 0.001 0.000 0.329 423 F C 1.399 177.447 175.800 0.413 0.000 1.107 423 F CA -0.384 57.799 58.000 0.304 0.000 1.137 423 F CB 0.632 39.725 39.000 0.155 0.000 1.214 423 F HN 0.510 nan 8.300 nan 0.000 0.536 424 Q N 0.534 120.578 119.800 0.406 0.000 2.061 424 Q HA -0.101 4.239 4.340 0.001 0.000 0.204 424 Q C -0.245 175.883 176.000 0.212 0.000 0.984 424 Q CA 1.609 57.442 55.803 0.050 0.000 0.846 424 Q CB 0.070 28.815 28.738 0.012 0.000 0.902 424 Q HN 0.612 nan 8.270 nan 0.000 0.421 425 S N 1.070 116.913 115.700 0.238 0.000 2.561 425 S HA 0.407 4.878 4.470 0.001 0.000 0.303 425 S C -2.554 172.105 174.600 0.098 0.000 1.110 425 S CA -1.462 56.840 58.200 0.169 0.000 1.034 425 S CB 1.848 65.087 63.200 0.065 0.000 1.010 425 S HN 0.038 nan 8.310 nan 0.000 0.482 426 P HA 0.207 nan 4.420 nan 0.000 0.270 426 P C -1.050 176.183 177.300 -0.111 0.000 1.227 426 P CA -0.316 62.703 63.100 -0.135 0.000 0.788 426 P CB 0.515 31.971 31.700 -0.406 0.000 0.926 427 L N 0.873 122.022 121.223 -0.123 0.000 2.362 427 L HA 0.422 4.762 4.340 0.001 0.000 0.275 427 L C 0.096 176.947 176.870 -0.033 0.000 0.998 427 L CA -1.004 53.785 54.840 -0.085 0.000 0.820 427 L CB 1.434 43.412 42.059 -0.135 0.000 1.270 427 L HN 0.244 nan 8.230 nan 0.000 0.415 428 F N 3.453 123.340 119.950 -0.104 0.000 2.444 428 F HA 0.605 5.133 4.527 0.001 0.000 0.360 428 F C 0.110 175.880 175.800 -0.050 0.000 1.106 428 F CA -0.592 57.361 58.000 -0.078 0.000 1.170 428 F CB 0.692 39.657 39.000 -0.059 0.000 1.113 428 F HN 0.438 nan 8.300 nan 0.000 0.521 429 A N 7.617 129.990 122.820 -0.745 0.000 2.335 429 A HA 0.534 4.855 4.320 0.001 0.000 0.304 429 A C -0.854 176.210 177.584 -0.867 0.000 1.118 429 A CA -1.021 50.615 52.037 -0.668 0.000 0.757 429 A CB 0.690 19.516 19.000 -0.290 0.000 1.188 429 A HN 0.783 nan 8.150 nan 0.000 0.460 430 K N 1.946 121.862 120.400 -0.806 0.000 2.107 430 K HA 0.689 5.010 4.320 0.001 0.000 0.251 430 K C 0.349 176.836 176.600 -0.188 0.000 1.012 430 K CA -0.113 55.921 56.287 -0.421 0.000 0.920 430 K CB 0.784 33.168 32.500 -0.193 0.000 1.033 430 K HN 0.728 nan 8.250 nan 0.000 0.478 431 A N 0.760 123.527 122.820 -0.088 0.000 2.567 431 A HA 0.343 4.664 4.320 0.001 0.000 0.240 431 A C 1.337 178.899 177.584 -0.036 0.000 1.053 431 A CA 0.706 52.711 52.037 -0.053 0.000 0.755 431 A CB -1.197 17.785 19.000 -0.029 0.000 0.978 431 A HN 1.128 nan 8.150 nan 0.000 0.507 432 G N 2.182 110.972 108.800 -0.018 0.000 2.268 432 G HA2 -0.217 3.744 3.960 0.001 0.000 0.240 432 G HA3 -0.217 3.744 3.960 0.001 0.000 0.240 432 G C 0.147 175.061 174.900 0.023 0.000 1.010 432 G CA 0.403 45.506 45.100 0.005 0.000 0.618 432 G HN 0.833 nan 8.290 nan 0.000 0.516 433 D N 1.465 121.859 120.400 -0.011 0.000 2.362 433 D HA 0.500 5.140 4.640 0.001 0.000 0.238 433 D C 0.749 177.071 176.300 0.037 0.000 1.212 433 D CA 1.261 55.254 54.000 -0.012 0.000 0.902 433 D CB 0.650 41.398 40.800 -0.087 0.000 1.180 433 D HN 0.332 nan 8.370 nan 0.000 0.445 434 T N 0.349 114.921 114.554 0.031 0.000 2.824 434 T HA 0.506 4.857 4.350 0.001 0.000 0.282 434 T C -0.308 174.401 174.700 0.014 0.000 0.993 434 T CA -0.772 61.343 62.100 0.027 0.000 0.967 434 T CB 1.280 70.170 68.868 0.037 0.000 0.960 434 T HN 0.143 nan 8.240 nan 0.000 0.441 435 L N 3.756 125.014 121.223 0.059 0.000 2.294 435 L HA 0.620 4.961 4.340 0.001 0.000 0.283 435 L C 0.040 177.021 176.870 0.184 0.000 1.015 435 L CA -0.004 54.924 54.840 0.147 0.000 0.831 435 L CB 0.843 43.049 42.059 0.245 0.000 1.217 435 L HN 0.893 nan 8.230 nan 0.000 0.420 436 S N 2.713 118.441 115.700 0.046 0.000 2.648 436 S HA 1.063 5.534 4.470 0.001 0.000 0.305 436 S C -0.036 174.362 174.600 -0.338 0.000 1.094 436 S CA -0.108 58.007 58.200 -0.143 0.000 0.983 436 S CB 2.024 65.121 63.200 -0.171 0.000 1.101 436 S HN 1.127 nan 8.310 nan 0.000 0.514 437 G N -0.384 107.888 108.800 -0.880 0.000 2.368 437 G HA2 0.416 4.377 3.960 0.001 0.000 0.269 437 G HA3 0.416 4.377 3.960 0.001 0.000 0.269 437 G C -0.966 173.138 174.900 -1.327 0.000 1.291 437 G CA 0.032 44.590 45.100 -0.903 0.000 0.903 437 G HN 1.326 nan 8.290 nan 0.000 0.483 438 T N -1.859 112.236 114.554 -0.765 0.000 2.956 438 T HA 0.514 4.864 4.350 0.001 0.000 0.312 438 T C -1.455 173.373 174.700 0.213 0.000 1.151 438 T CA 0.252 62.182 62.100 -0.282 0.000 1.024 438 T CB 1.290 70.064 68.868 -0.157 0.000 1.140 438 T HN 1.715 nan 8.240 nan 0.000 0.473 439 C N 6.997 126.491 119.300 0.322 0.000 2.293 439 C HA 0.738 5.199 4.460 0.001 0.000 0.323 439 C C -0.622 174.458 174.990 0.150 0.000 1.240 439 C CA -0.699 58.525 59.018 0.343 0.000 1.497 439 C CB -1.188 26.835 27.740 0.471 0.000 2.171 439 C HN 0.896 nan 8.230 nan 0.000 0.465 440 L N 6.523 127.815 121.223 0.116 0.000 2.298 440 L HA 0.572 4.913 4.340 0.001 0.000 0.284 440 L C -1.130 175.767 176.870 0.046 0.000 1.013 440 L CA -0.548 54.322 54.840 0.050 0.000 0.824 440 L CB 1.440 43.531 42.059 0.053 0.000 1.221 440 L HN 0.637 nan 8.230 nan 0.000 0.418 441 L N 6.267 127.485 121.223 -0.010 0.000 2.265 441 L HA 0.470 4.811 4.340 0.001 0.000 0.289 441 L C -0.295 176.672 176.870 0.163 0.000 1.033 441 L CA 0.180 55.036 54.840 0.027 0.000 0.814 441 L CB 1.424 43.338 42.059 -0.242 0.000 1.203 441 L HN 0.401 nan 8.230 nan 0.000 0.423 442 I N 3.363 124.074 120.570 0.234 0.000 2.382 442 I HA 0.513 4.683 4.170 0.001 0.000 0.285 442 I C 0.392 176.552 176.117 0.071 0.000 1.007 442 I CA -0.675 60.714 61.300 0.147 0.000 1.142 442 I CB 1.667 39.709 38.000 0.071 0.000 1.289 442 I HN 0.659 nan 8.210 nan 0.000 0.453 443 A N 5.524 128.278 122.820 -0.110 0.000 2.511 443 A HA 0.374 4.695 4.320 0.001 0.000 0.242 443 A C -0.073 177.338 177.584 -0.288 0.000 1.069 443 A CA -0.073 51.632 52.037 -0.553 0.000 0.763 443 A CB -0.094 18.594 19.000 -0.520 0.000 1.001 443 A HN 0.856 nan 8.150 nan 0.000 0.498 444 N N 0.787 119.318 118.700 -0.282 0.000 2.545 444 N HA 0.361 5.102 4.740 0.001 0.000 0.289 444 N C 0.525 175.954 175.510 -0.135 0.000 1.279 444 N CA -0.735 52.225 53.050 -0.150 0.000 0.824 444 N CB 0.693 39.132 38.487 -0.080 0.000 1.395 444 N HN 0.447 nan 8.380 nan 0.000 0.526 445 K N -0.087 120.259 120.400 -0.090 0.000 2.442 445 K HA -0.046 4.275 4.320 0.001 0.000 0.198 445 K C 0.158 176.725 176.600 -0.054 0.000 1.042 445 K CA 0.886 57.128 56.287 -0.074 0.000 0.958 445 K CB -0.136 32.331 32.500 -0.055 0.000 0.766 445 K HN 0.549 nan 8.250 nan 0.000 0.474 446 R N 1.530 122.003 120.500 -0.044 0.000 2.555 446 R HA 0.125 4.466 4.340 0.001 0.000 0.272 446 R C -0.223 176.069 176.300 -0.014 0.000 1.089 446 R CA -0.098 55.991 56.100 -0.019 0.000 1.126 446 R CB -0.120 30.181 30.300 0.001 0.000 1.250 446 R HN 0.244 nan 8.270 nan 0.000 0.551 447 Q N -0.475 119.299 119.800 -0.042 0.000 2.457 447 Q HA -0.255 4.086 4.340 0.001 0.000 0.283 447 Q C -0.251 175.741 176.000 -0.013 0.000 1.234 447 Q CA 1.131 56.915 55.803 -0.033 0.000 0.877 447 Q CB -1.185 27.555 28.738 0.003 0.000 1.250 447 Q HN 0.375 nan 8.270 nan 0.000 0.481 448 S N -2.023 113.636 115.700 -0.068 0.000 3.144 448 S HA 0.792 5.263 4.470 0.001 0.000 0.325 448 S C -1.901 172.579 174.600 -0.200 0.000 1.161 448 S CA -0.633 57.574 58.200 0.011 0.000 0.920 448 S CB 1.208 64.471 63.200 0.104 0.000 1.340 448 S HN 0.243 nan 8.310 nan 0.000 0.681 449 Y N 1.156 121.493 120.300 0.062 0.000 2.442 449 Y HA 0.408 4.958 4.550 0.001 0.000 0.344 449 Y C -0.632 175.290 175.900 0.036 0.000 0.976 449 Y CA -0.889 57.234 58.100 0.039 0.000 1.040 449 Y CB 1.455 39.937 38.460 0.036 0.000 1.228 449 Y HN 0.517 nan 8.280 nan 0.000 0.451 450 D N 3.781 124.277 120.400 0.159 0.000 2.304 450 D HA 0.385 5.026 4.640 0.001 0.000 0.250 450 D C -0.524 175.861 176.300 0.142 0.000 1.107 450 D CA 0.232 54.307 54.000 0.126 0.000 0.885 450 D CB 1.638 42.486 40.800 0.079 0.000 1.192 450 D HN 0.384 nan 8.370 nan 0.000 0.436 451 I N 1.000 121.639 120.570 0.115 0.000 2.418 451 I HA 0.122 4.293 4.170 0.001 0.000 0.287 451 I C 0.050 176.241 176.117 0.124 0.000 1.008 451 I CA -0.523 60.837 61.300 0.100 0.000 1.104 451 I CB 1.842 39.873 38.000 0.052 0.000 1.264 451 I HN 0.078 nan 8.210 nan 0.000 0.438 452 S N 7.344 123.124 115.700 0.132 0.000 2.456 452 S HA 0.720 5.191 4.470 0.001 0.000 0.316 452 S C -0.701 174.022 174.600 0.205 0.000 1.089 452 S CA -0.411 57.878 58.200 0.148 0.000 1.101 452 S CB 0.444 63.709 63.200 0.109 0.000 0.995 452 S HN 0.434 nan 8.310 nan 0.000 0.468 453 I N 4.653 125.378 120.570 0.259 0.000 2.466 453 I HA 0.567 4.737 4.170 0.001 0.000 0.289 453 I C -0.640 175.677 176.117 0.333 0.000 1.026 453 I CA -0.907 60.616 61.300 0.371 0.000 1.078 453 I CB 2.053 40.346 38.000 0.489 0.000 1.249 453 I HN 0.409 nan 8.210 nan 0.000 0.429 454 V N 5.541 125.630 119.914 0.292 0.000 2.709 454 V HA 0.969 5.090 4.120 0.001 0.000 0.308 454 V C -1.148 175.040 176.094 0.156 0.000 1.062 454 V CA -0.080 62.311 62.300 0.152 0.000 0.901 454 V CB 1.747 33.603 31.823 0.055 0.000 1.003 454 V HN 0.870 nan 8.190 nan 0.000 0.425 455 A N 5.628 128.463 122.820 0.024 0.000 2.515 455 A HA 0.925 5.245 4.320 0.001 0.000 0.298 455 A C -1.031 176.497 177.584 -0.093 0.000 1.059 455 A CA -0.543 51.522 52.037 0.047 0.000 0.698 455 A CB 2.116 21.159 19.000 0.071 0.000 1.289 455 A HN 1.375 nan 8.150 nan 0.000 0.404 456 Q N 0.455 120.227 119.800 -0.046 0.000 2.345 456 Q HA 0.670 5.011 4.340 0.001 0.000 0.275 456 Q C -1.514 174.466 176.000 -0.035 0.000 1.063 456 Q CA -1.011 54.753 55.803 -0.066 0.000 0.819 456 Q CB 1.895 30.595 28.738 -0.064 0.000 1.356 456 Q HN 0.408 nan 8.270 nan 0.000 0.418 457 V N 3.398 123.285 119.914 -0.045 0.000 2.397 457 V HA -0.032 4.089 4.120 0.001 0.000 0.262 457 V C 0.430 176.508 176.094 -0.027 0.000 1.047 457 V CA 0.089 62.368 62.300 -0.035 0.000 1.003 457 V CB 0.341 32.135 31.823 -0.049 0.000 1.037 457 V HN 0.864 nan 8.190 nan 0.000 0.480 458 D N 3.467 123.854 120.400 -0.021 0.000 2.182 458 D HA -0.168 4.473 4.640 0.001 0.000 0.201 458 D C 1.816 178.110 176.300 -0.010 0.000 0.986 458 D CA 1.322 55.311 54.000 -0.018 0.000 0.847 458 D CB 0.203 40.994 40.800 -0.014 0.000 0.942 458 D HN 0.631 nan 8.370 nan 0.000 0.467 459 Q N -0.839 118.957 119.800 -0.007 0.000 2.482 459 Q HA 0.062 4.402 4.340 0.001 0.000 0.209 459 Q C 1.305 177.308 176.000 0.005 0.000 0.961 459 Q CA 0.720 56.523 55.803 -0.000 0.000 0.945 459 Q CB 0.492 29.230 28.738 0.000 0.000 1.012 459 Q HN 0.076 nan 8.270 nan 0.000 0.515 460 T N -3.154 111.401 114.554 0.002 0.000 3.029 460 T HA 0.272 4.623 4.350 0.001 0.000 0.256 460 T C 1.078 175.779 174.700 0.002 0.000 0.914 460 T CA 0.460 62.567 62.100 0.012 0.000 0.880 460 T CB 0.517 69.403 68.868 0.029 0.000 1.246 460 T HN 0.290 nan 8.240 nan 0.000 0.523 461 G N 2.243 111.037 108.800 -0.010 0.000 2.212 461 G HA2 -0.298 3.663 3.960 0.001 0.000 0.266 461 G HA3 -0.298 3.663 3.960 0.001 0.000 0.266 461 G C 0.384 175.270 174.900 -0.024 0.000 0.978 461 G CA 0.677 45.766 45.100 -0.017 0.000 0.632 461 G HN 1.124 nan 8.290 nan 0.000 0.537 462 S N -0.137 115.551 115.700 -0.020 0.000 2.533 462 S HA 0.561 5.032 4.470 0.001 0.000 0.282 462 S C -0.038 174.527 174.600 -0.060 0.000 1.304 462 S CA 0.494 58.676 58.200 -0.030 0.000 1.063 462 S CB 2.046 65.238 63.200 -0.014 0.000 0.881 462 S HN 0.632 nan 8.310 nan 0.000 0.493 463 K N 1.306 121.664 120.400 -0.070 0.000 2.375 463 K HA 0.611 4.932 4.320 0.001 0.000 0.249 463 K C -0.960 175.563 176.600 -0.128 0.000 0.942 463 K CA -0.548 55.683 56.287 -0.094 0.000 0.806 463 K CB 2.016 34.478 32.500 -0.062 0.000 1.227 463 K HN 0.720 nan 8.250 nan 0.000 0.430 464 S N 0.697 116.274 115.700 -0.206 0.000 2.638 464 S HA 0.721 5.191 4.470 0.001 0.000 0.274 464 S C -1.689 172.802 174.600 -0.183 0.000 1.157 464 S CA -0.470 57.593 58.200 -0.229 0.000 0.826 464 S CB 1.512 64.478 63.200 -0.391 0.000 1.139 464 S HN 0.782 nan 8.310 nan 0.000 0.474 465 S N 1.918 117.607 115.700 -0.019 0.000 2.688 465 S HA 0.816 5.287 4.470 0.001 0.000 0.275 465 S C -1.390 173.386 174.600 0.292 0.000 1.175 465 S CA -0.807 57.481 58.200 0.147 0.000 0.818 465 S CB 1.633 64.892 63.200 0.099 0.000 1.157 465 S HN 0.788 nan 8.310 nan 0.000 0.482 466 N N -1.027 117.850 118.700 0.295 0.000 3.043 466 N HA 0.467 5.208 4.740 0.001 0.000 0.243 466 N C -2.352 173.285 175.510 0.211 0.000 1.347 466 N CA -0.443 52.766 53.050 0.266 0.000 0.896 466 N CB 1.435 40.130 38.487 0.347 0.000 1.501 466 N HN 0.789 nan 8.380 nan 0.000 0.504 467 L N 2.228 123.553 121.223 0.170 0.000 2.343 467 L HA 0.593 4.934 4.340 0.001 0.000 0.278 467 L C -1.025 175.926 176.870 0.135 0.000 0.996 467 L CA -0.584 54.338 54.840 0.137 0.000 0.831 467 L CB 1.305 43.424 42.059 0.101 0.000 1.232 467 L HN 0.440 nan 8.230 nan 0.000 0.413 468 L N 2.902 124.204 121.223 0.131 0.000 2.319 468 L HA 0.603 4.944 4.340 0.001 0.000 0.267 468 L C -0.516 176.415 176.870 0.102 0.000 1.011 468 L CA -0.437 54.475 54.840 0.120 0.000 0.818 468 L CB 1.709 43.843 42.059 0.124 0.000 1.316 468 L HN 0.335 nan 8.230 nan 0.000 0.432 469 D N 0.794 121.251 120.400 0.096 0.000 2.408 469 D HA 0.214 4.854 4.640 0.001 0.000 0.243 469 D C 0.348 176.716 176.300 0.114 0.000 1.075 469 D CA -0.429 53.629 54.000 0.098 0.000 0.832 469 D CB 2.014 42.860 40.800 0.077 0.000 1.162 469 D HN 0.359 nan 8.370 nan 0.000 0.515 470 L N 4.401 125.707 121.223 0.138 0.000 2.456 470 L HA 0.001 4.341 4.340 0.001 0.000 0.224 470 L C 1.778 178.757 176.870 0.182 0.000 1.148 470 L CA 1.330 56.270 54.840 0.166 0.000 0.825 470 L CB -0.216 41.967 42.059 0.206 0.000 0.937 470 L HN 0.244 nan 8.230 nan 0.000 0.450 471 K N 0.261 120.749 120.400 0.147 0.000 2.148 471 K HA -0.069 4.252 4.320 0.001 0.000 0.204 471 K C 0.877 177.557 176.600 0.133 0.000 1.050 471 K CA 0.760 57.127 56.287 0.133 0.000 0.942 471 K CB -0.329 32.225 32.500 0.090 0.000 0.724 471 K HN 0.487 nan 8.250 nan 0.000 0.446 472 N N 1.077 119.851 118.700 0.123 0.000 3.112 472 N HA 0.161 4.901 4.740 0.001 0.000 0.270 472 N C -2.733 172.866 175.510 0.149 0.000 1.385 472 N CA -1.526 51.598 53.050 0.123 0.000 0.986 472 N CB 1.020 39.559 38.487 0.085 0.000 1.261 472 N HN -0.100 nan 8.380 nan 0.000 0.495 473 P HA 0.200 nan 4.420 nan 0.000 0.279 473 P C -1.046 176.396 177.300 0.236 0.000 1.252 473 P CA -0.413 62.788 63.100 0.170 0.000 0.811 473 P CB 0.638 32.412 31.700 0.124 0.000 1.035 474 F N 2.746 122.724 119.950 0.046 0.000 2.371 474 F HA 0.398 4.926 4.527 0.002 0.000 0.363 474 F C -0.840 174.977 175.800 0.027 0.000 1.122 474 F CA -1.568 56.461 58.000 0.048 0.000 1.129 474 F CB -0.234 38.775 39.000 0.015 0.000 1.173 474 F HN 0.094 nan 8.300 nan 0.000 0.489 475 F N 7.872 127.521 119.950 -0.503 0.000 2.405 475 F HA 0.323 4.851 4.527 0.002 0.000 0.358 475 F C 1.237 176.479 175.800 -0.930 0.000 1.151 475 F CA 0.051 57.712 58.000 -0.565 0.000 1.161 475 F CB 0.354 39.174 39.000 -0.300 0.000 1.245 475 F HN 0.680 nan 8.300 nan 0.000 0.545 476 R N 3.984 123.811 120.500 -1.121 0.000 2.223 476 R HA 0.014 4.355 4.340 0.001 0.000 0.198 476 R C 0.017 175.990 176.300 -0.544 0.000 0.984 476 R CA -0.080 55.462 56.100 -0.930 0.000 1.018 476 R CB -0.069 29.882 30.300 -0.582 0.000 0.945 476 R HN 0.589 nan 8.270 nan 0.000 0.479 477 Y N 0.707 120.473 120.300 -0.891 0.000 2.578 477 Y HA 0.058 4.609 4.550 0.001 0.000 0.339 477 Y C 0.249 176.025 175.900 -0.206 0.000 1.231 477 Y CA 1.290 59.027 58.100 -0.605 0.000 1.461 477 Y CB 0.886 38.791 38.460 -0.925 0.000 1.323 477 Y HN -0.047 nan 8.280 nan 0.000 0.590 478 T N 0.000 114.149 114.554 -0.674 0.000 3.816 478 T HA 0.000 4.351 4.350 0.001 0.000 0.228 478 T CA 0.000 61.891 62.100 -0.349 0.000 1.349 478 T CB 0.000 68.784 68.868 -0.139 0.000 0.612 478 T HN 0.000 nan 8.240 nan 0.000 0.658