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 3g4i_1_D DATA FIRST_RESID 245 DATA SEQUENCE IPRFGVKTEQ EDVLAKELED VNKWGLHVFR IAELSGNRPL TVIMHTIFQE DATA SEQUENCE RDLLKTFKIP VDTLITYLMT LEDHYHADVA YHNNIHAADV VQSTHVLLST DATA SEQUENCE PALEAVFTDL EILAAIFASA IHDVDHPGVS NQFLINTNSE LALMYNDSSV DATA SEQUENCE LENHHLAVGF KLLQEENCDI FQNLTKKQRQ SLRKMVIDIV LATDMSKHMN DATA SEQUENCE LLADLKTMVE TKKVTSSGVL LLDNYSDRIQ VLQNMVHCAD LSNPTKPLQL DATA SEQUENCE YRQWTDRIME EFFRQGDRER ERGMEISPMC DKHNASVEKS QVGFIDYIVH DATA SEQUENCE PLWETWADLV HPDAQDILDT LEDNREWYQS TIPQ 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 245 I HA 0.000 nan 4.170 nan 0.000 0.288 245 I C 0.000 176.078 176.117 -0.064 0.000 1.063 245 I CA 0.000 61.277 61.300 -0.038 0.000 1.566 245 I CB 0.000 37.981 38.000 -0.031 0.000 1.214 246 P HA 0.122 nan 4.420 nan 0.000 0.268 246 P C 0.339 177.538 177.300 -0.169 0.000 1.205 246 P CA 0.221 63.256 63.100 -0.109 0.000 0.771 246 P CB 0.942 32.589 31.700 -0.088 0.000 0.858 247 R N 1.048 121.392 120.500 -0.259 0.000 2.083 247 R HA -0.124 4.260 4.340 0.073 0.000 0.237 247 R C 0.714 176.731 176.300 -0.472 0.000 1.137 247 R CA 1.482 57.307 56.100 -0.459 0.000 0.951 247 R CB -0.241 29.580 30.300 -0.798 0.000 0.851 247 R HN 0.407 nan 8.270 nan 0.000 0.434 248 F N -0.692 119.231 119.950 -0.046 0.000 2.647 248 F HA 0.375 4.945 4.527 0.072 0.000 0.300 248 F C 1.315 176.952 175.800 -0.272 0.000 1.106 248 F CA 0.233 58.205 58.000 -0.047 0.000 1.313 248 F CB 0.984 39.980 39.000 -0.007 0.000 1.007 248 F HN 0.339 nan 8.300 nan 0.000 0.536 249 G N 0.050 108.621 108.800 -0.383 0.000 2.205 249 G HA2 -0.231 3.773 3.960 0.073 0.000 0.261 249 G HA3 -0.231 3.773 3.960 0.073 0.000 0.261 249 G C -0.133 174.659 174.900 -0.180 0.000 0.980 249 G CA 0.206 45.017 45.100 -0.482 0.000 0.632 249 G HN 0.241 nan 8.290 nan 0.000 0.533 250 V N 0.388 120.257 119.914 -0.075 0.000 2.851 250 V HA 0.479 4.642 4.120 0.073 0.000 0.307 250 V C -0.008 176.088 176.094 0.003 0.000 1.129 250 V CA -1.170 61.114 62.300 -0.027 0.000 0.932 250 V CB 1.976 33.795 31.823 -0.007 0.000 1.024 250 V HN 0.329 nan 8.190 nan 0.000 0.426 251 K N 1.966 122.361 120.400 -0.008 0.000 2.350 251 K HA 0.610 4.974 4.320 0.073 0.000 0.279 251 K C -0.210 176.400 176.600 0.018 0.000 1.027 251 K CA 0.156 56.444 56.287 0.000 0.000 0.969 251 K CB 1.234 33.728 32.500 -0.010 0.000 0.954 251 K HN 0.730 nan 8.250 nan 0.000 0.474 252 T N 0.268 114.840 114.554 0.031 0.000 3.012 252 T HA 0.084 4.477 4.350 0.073 0.000 0.330 252 T C 0.063 174.783 174.700 0.034 0.000 1.321 252 T CA -0.779 61.343 62.100 0.036 0.000 1.067 252 T CB 1.041 69.944 68.868 0.059 0.000 1.235 252 T HN 0.752 nan 8.240 nan 0.000 0.479 253 E N 2.260 122.474 120.200 0.024 0.000 2.442 253 E HA 0.071 4.465 4.350 0.073 0.000 0.195 253 E C 0.618 177.234 176.600 0.028 0.000 1.030 253 E CA 0.108 56.520 56.400 0.021 0.000 0.869 253 E CB 0.164 29.870 29.700 0.011 0.000 0.857 253 E HN 0.648 nan 8.360 nan 0.000 0.505 254 Q N 1.145 120.965 119.800 0.032 0.000 2.399 254 Q HA 0.105 4.488 4.340 0.073 0.000 0.307 254 Q C 0.708 176.747 176.000 0.066 0.000 0.933 254 Q CA -0.122 55.702 55.803 0.036 0.000 0.995 254 Q CB 0.495 29.245 28.738 0.020 0.000 1.191 254 Q HN 0.348 nan 8.270 nan 0.000 0.426 255 E N 1.245 121.503 120.200 0.096 0.000 2.204 255 E HA -0.206 4.188 4.350 0.073 0.000 0.195 255 E C 0.725 177.463 176.600 0.229 0.000 0.990 255 E CA 1.065 57.580 56.400 0.192 0.000 0.821 255 E CB 0.396 30.186 29.700 0.149 0.000 0.750 255 E HN 0.458 nan 8.360 nan 0.000 0.477 256 D N -0.189 120.289 120.400 0.130 0.000 2.103 256 D HA -0.120 4.563 4.640 0.073 0.000 0.199 256 D C 2.065 178.415 176.300 0.083 0.000 0.978 256 D CA 1.005 55.072 54.000 0.112 0.000 0.829 256 D CB 0.027 40.867 40.800 0.067 0.000 0.981 256 D HN 0.141 nan 8.370 nan 0.000 0.464 257 V N 1.752 121.697 119.914 0.052 0.000 2.407 257 V HA -0.201 3.963 4.120 0.073 0.000 0.248 257 V C 2.445 178.537 176.094 -0.005 0.000 1.055 257 V CA 0.920 63.234 62.300 0.023 0.000 1.049 257 V CB -0.409 31.422 31.823 0.013 0.000 0.662 257 V HN 0.108 nan 8.190 nan 0.000 0.455 258 L N 1.075 122.288 121.223 -0.015 0.000 2.093 258 L HA -0.015 4.369 4.340 0.073 0.000 0.208 258 L C 2.462 179.156 176.870 -0.293 0.000 1.085 258 L CA 2.198 56.954 54.840 -0.140 0.000 0.755 258 L CB -1.105 40.876 42.059 -0.130 0.000 0.904 258 L HN 0.215 nan 8.230 nan 0.000 0.435 259 A N -0.409 122.353 122.820 -0.097 0.000 1.883 259 A HA -0.239 4.125 4.320 0.073 0.000 0.217 259 A C 2.310 179.884 177.584 -0.017 0.000 1.186 259 A CA 2.031 54.081 52.037 0.022 0.000 0.624 259 A CB -0.498 18.719 19.000 0.363 0.000 0.822 259 A HN 0.520 nan 8.150 nan 0.000 0.444 260 K N -0.591 119.812 120.400 0.005 0.000 2.148 260 K HA -0.094 4.269 4.320 0.073 0.000 0.204 260 K C 1.855 178.443 176.600 -0.021 0.000 1.050 260 K CA 1.140 57.432 56.287 0.009 0.000 0.942 260 K CB -0.121 32.394 32.500 0.025 0.000 0.724 260 K HN 0.438 nan 8.250 nan 0.000 0.446 261 E N 1.197 121.368 120.200 -0.049 0.000 2.072 261 E HA -0.127 4.267 4.350 0.073 0.000 0.191 261 E C 2.034 178.568 176.600 -0.112 0.000 0.985 261 E CA 0.921 57.286 56.400 -0.058 0.000 0.801 261 E CB -0.169 29.500 29.700 -0.050 0.000 0.750 261 E HN 0.302 nan 8.360 nan 0.000 0.452 262 L N 1.137 122.255 121.223 -0.176 0.000 2.465 262 L HA -0.087 4.297 4.340 0.073 0.000 0.224 262 L C 2.065 178.888 176.870 -0.079 0.000 1.145 262 L CA 0.498 55.228 54.840 -0.182 0.000 0.834 262 L CB -0.219 41.624 42.059 -0.359 0.000 0.944 262 L HN 0.073 nan 8.230 nan 0.000 0.451 263 E N -0.010 120.163 120.200 -0.044 0.000 2.338 263 E HA -0.177 4.217 4.350 0.073 0.000 0.197 263 E C 0.572 177.167 176.600 -0.008 0.000 1.007 263 E CA 0.669 57.068 56.400 -0.001 0.000 0.849 263 E CB 0.057 29.766 29.700 0.014 0.000 0.774 263 E HN 0.472 nan 8.360 nan 0.000 0.506 264 D N 0.298 120.671 120.400 -0.045 0.000 2.319 264 D HA -0.034 4.649 4.640 0.073 0.000 0.230 264 D C 1.457 177.740 176.300 -0.029 0.000 1.094 264 D CA 0.043 54.010 54.000 -0.056 0.000 0.856 264 D CB 0.478 41.193 40.800 -0.143 0.000 0.915 264 D HN -0.027 nan 8.370 nan 0.000 0.517 265 V N 0.992 120.904 119.914 -0.004 0.000 2.594 265 V HA -0.186 3.977 4.120 0.073 0.000 0.253 265 V C 1.052 177.236 176.094 0.150 0.000 1.069 265 V CA 1.435 63.752 62.300 0.027 0.000 1.082 265 V CB -0.157 31.664 31.823 -0.004 0.000 0.680 265 V HN 0.165 nan 8.190 nan 0.000 0.469 266 N N 0.382 119.176 118.700 0.157 0.000 2.370 266 N HA 0.113 4.897 4.740 0.073 0.000 0.198 266 N C 0.079 175.660 175.510 0.119 0.000 1.156 266 N CA 0.292 53.447 53.050 0.174 0.000 0.839 266 N CB 0.164 38.730 38.487 0.131 0.000 0.989 266 N HN 0.573 nan 8.380 nan 0.000 0.468 267 K N -0.451 120.010 120.400 0.102 0.000 2.259 267 K HA 0.216 4.580 4.320 0.073 0.000 0.249 267 K C -0.593 176.101 176.600 0.157 0.000 0.942 267 K CA -0.727 55.627 56.287 0.113 0.000 0.816 267 K CB 1.977 34.505 32.500 0.047 0.000 1.155 267 K HN 0.046 nan 8.250 nan 0.000 0.428 268 W N 1.657 122.942 121.300 -0.025 0.000 2.303 268 W HA 0.100 4.805 4.660 0.074 0.000 0.318 268 W C 0.579 177.075 176.519 -0.039 0.000 1.362 268 W CA 1.437 58.763 57.345 -0.031 0.000 1.234 268 W CB 0.843 30.279 29.460 -0.041 0.000 1.248 268 W HN 0.986 nan 8.180 nan 0.000 0.546 269 G N 4.123 112.786 108.800 -0.228 0.000 2.131 269 G HA2 -0.318 3.686 3.960 0.073 0.000 0.223 269 G HA3 -0.318 3.686 3.960 0.073 0.000 0.223 269 G C -0.280 174.529 174.900 -0.152 0.000 0.990 269 G CA -0.177 44.844 45.100 -0.131 0.000 0.671 269 G HN 0.606 nan 8.290 nan 0.000 0.521 270 L N 1.322 122.429 121.223 -0.194 0.000 2.628 270 L HA 0.217 4.601 4.340 0.073 0.000 0.292 270 L C 0.966 177.733 176.870 -0.172 0.000 1.250 270 L CA 0.546 55.243 54.840 -0.239 0.000 0.892 270 L CB -0.026 41.931 42.059 -0.170 0.000 1.138 270 L HN 0.379 nan 8.230 nan 0.000 0.502 271 H N 4.365 123.395 119.070 -0.066 0.000 3.198 271 H HA 0.068 4.668 4.556 0.072 0.000 0.255 271 H C 1.092 176.359 175.328 -0.102 0.000 1.729 271 H CA -0.027 55.988 56.048 -0.055 0.000 1.495 271 H CB 0.443 30.184 29.762 -0.035 0.000 1.807 271 H HN 0.621 nan 8.280 nan 0.000 0.554 272 V N 2.253 122.108 119.914 -0.098 0.000 2.548 272 V HA -0.234 3.929 4.120 0.073 0.000 0.249 272 V C 1.346 177.262 176.094 -0.298 0.000 1.055 272 V CA 1.623 63.774 62.300 -0.248 0.000 1.065 272 V CB -0.425 31.196 31.823 -0.336 0.000 0.681 272 V HN 0.557 nan 8.190 nan 0.000 0.462 273 F N 0.322 120.211 119.950 -0.102 0.000 2.186 273 F HA 0.001 4.571 4.527 0.071 0.000 0.299 273 F C 2.595 178.333 175.800 -0.103 0.000 1.090 273 F CA 1.815 59.727 58.000 -0.147 0.000 1.307 273 F CB -0.659 38.205 39.000 -0.227 0.000 1.019 273 F HN 0.018 nan 8.300 nan 0.000 0.489 274 R N 0.674 121.228 120.500 0.089 0.000 2.081 274 R HA -0.132 4.252 4.340 0.073 0.000 0.235 274 R C 2.230 178.526 176.300 -0.006 0.000 1.131 274 R CA 1.399 57.515 56.100 0.028 0.000 0.960 274 R CB -0.483 29.830 30.300 0.022 0.000 0.856 274 R HN 0.287 nan 8.270 nan 0.000 0.436 275 I N 0.408 120.961 120.570 -0.028 0.000 2.226 275 I HA -0.270 3.944 4.170 0.073 0.000 0.245 275 I C 2.519 178.596 176.117 -0.067 0.000 1.100 275 I CA 1.218 62.476 61.300 -0.071 0.000 1.374 275 I CB -0.388 37.549 38.000 -0.105 0.000 1.057 275 I HN 0.261 nan 8.210 nan 0.000 0.413 276 A N 0.660 123.443 122.820 -0.063 0.000 1.908 276 A HA -0.252 4.112 4.320 0.073 0.000 0.218 276 A C 2.191 179.760 177.584 -0.026 0.000 1.181 276 A CA 1.926 53.934 52.037 -0.048 0.000 0.627 276 A CB -0.596 18.382 19.000 -0.036 0.000 0.818 276 A HN 0.471 nan 8.150 nan 0.000 0.445 277 E N -0.185 120.007 120.200 -0.013 0.000 2.028 277 E HA -0.114 4.280 4.350 0.073 0.000 0.191 277 E C 1.921 178.510 176.600 -0.018 0.000 0.988 277 E CA 1.208 57.599 56.400 -0.014 0.000 0.799 277 E CB -0.323 29.369 29.700 -0.013 0.000 0.755 277 E HN 0.610 nan 8.360 nan 0.000 0.447 278 L N 1.117 122.326 121.223 -0.023 0.000 2.265 278 L HA -0.110 4.274 4.340 0.073 0.000 0.215 278 L C 2.321 179.180 176.870 -0.018 0.000 1.117 278 L CA 1.044 55.871 54.840 -0.021 0.000 0.782 278 L CB -0.307 41.733 42.059 -0.032 0.000 0.914 278 L HN 0.159 nan 8.230 nan 0.000 0.441 279 S N -0.863 114.821 115.700 -0.028 0.000 2.577 279 S HA 0.214 4.728 4.470 0.073 0.000 0.219 279 S C 1.335 175.926 174.600 -0.015 0.000 0.962 279 S CA 0.181 58.368 58.200 -0.021 0.000 0.921 279 S CB 0.310 63.486 63.200 -0.040 0.000 0.789 279 S HN 0.466 nan 8.310 nan 0.000 0.497 280 G N 2.105 110.896 108.800 -0.015 0.000 2.272 280 G HA2 -0.331 3.672 3.960 0.073 0.000 0.280 280 G HA3 -0.331 3.672 3.960 0.073 0.000 0.280 280 G C 0.204 175.094 174.900 -0.017 0.000 1.067 280 G CA 0.082 45.174 45.100 -0.013 0.000 0.902 280 G HN 0.985 nan 8.290 nan 0.000 0.500 281 N N -1.391 117.297 118.700 -0.021 0.000 2.758 281 N HA -0.183 4.600 4.740 0.073 0.000 0.248 281 N C 0.814 176.305 175.510 -0.031 0.000 1.076 281 N CA 1.527 54.563 53.050 -0.023 0.000 0.696 281 N CB -0.495 37.984 38.487 -0.014 0.000 0.979 281 N HN 0.741 nan 8.380 nan 0.000 0.550 282 R N -0.308 120.169 120.500 -0.038 0.000 2.816 282 R HA 0.207 4.591 4.340 0.073 0.000 0.382 282 R C -1.686 174.577 176.300 -0.062 0.000 1.140 282 R CA -0.895 55.178 56.100 -0.046 0.000 1.050 282 R CB 0.734 31.013 30.300 -0.035 0.000 1.396 282 R HN 0.339 nan 8.270 nan 0.000 0.583 283 P HA -0.167 nan 4.420 nan 0.000 0.217 283 P C 1.388 178.622 177.300 -0.109 0.000 1.150 283 P CA 0.727 63.766 63.100 -0.102 0.000 0.832 283 P CB 0.359 31.983 31.700 -0.126 0.000 0.787 284 L N -0.101 121.048 121.223 -0.124 0.000 2.056 284 L HA -0.057 4.326 4.340 0.073 0.000 0.207 284 L C 2.277 179.099 176.870 -0.080 0.000 1.078 284 L CA 2.211 56.973 54.840 -0.130 0.000 0.749 284 L CB -1.696 40.254 42.059 -0.182 0.000 0.901 284 L HN -0.090 nan 8.230 nan 0.000 0.433 285 T N -0.676 113.839 114.554 -0.066 0.000 2.708 285 T HA -0.162 4.231 4.350 0.073 0.000 0.266 285 T C 1.923 176.621 174.700 -0.002 0.000 1.037 285 T CA 1.968 64.043 62.100 -0.042 0.000 1.146 285 T CB -0.523 68.317 68.868 -0.047 0.000 0.865 285 T HN 0.399 nan 8.240 nan 0.000 0.435 286 V N -0.080 119.828 119.914 -0.010 0.000 2.453 286 V HA 0.014 4.178 4.120 0.073 0.000 0.247 286 V C 2.245 178.363 176.094 0.041 0.000 1.048 286 V CA 1.188 63.506 62.300 0.030 0.000 1.049 286 V CB -0.974 30.840 31.823 -0.015 0.000 0.672 286 V HN 0.443 nan 8.190 nan 0.000 0.457 287 I N -0.540 120.018 120.570 -0.020 0.000 2.252 287 I HA -0.152 4.062 4.170 0.073 0.000 0.245 287 I C 2.900 179.021 176.117 0.007 0.000 1.102 287 I CA 1.775 63.054 61.300 -0.035 0.000 1.385 287 I CB -0.301 37.651 38.000 -0.080 0.000 1.064 287 I HN 0.245 nan 8.210 nan 0.000 0.414 288 M N -0.284 119.329 119.600 0.021 0.000 2.086 288 M HA -0.264 4.259 4.480 0.073 0.000 0.261 288 M C 2.470 178.828 176.300 0.098 0.000 1.067 288 M CA 1.950 57.289 55.300 0.065 0.000 1.116 288 M CB -1.460 31.128 32.600 -0.021 0.000 1.348 288 M HN 0.314 nan 8.290 nan 0.000 0.407 289 H N 0.186 119.246 119.070 -0.018 0.000 2.319 289 H HA -0.118 4.482 4.556 0.072 0.000 0.299 289 H C 1.822 177.218 175.328 0.113 0.000 1.092 289 H CA 2.662 58.726 56.048 0.026 0.000 1.302 289 H CB -0.025 29.753 29.762 0.028 0.000 1.373 289 H HN 0.271 nan 8.280 nan 0.000 0.497 290 T N 0.428 115.070 114.554 0.147 0.000 2.684 290 T HA -0.138 4.256 4.350 0.073 0.000 0.267 290 T C 2.164 176.868 174.700 0.007 0.000 1.036 290 T CA 1.708 63.860 62.100 0.087 0.000 1.148 290 T CB -0.269 68.643 68.868 0.074 0.000 0.863 290 T HN 0.292 nan 8.240 nan 0.000 0.436 291 I N -0.103 120.458 120.570 -0.016 0.000 2.252 291 I HA -0.107 4.106 4.170 0.073 0.000 0.245 291 I C 2.024 178.171 176.117 0.049 0.000 1.102 291 I CA 1.194 62.424 61.300 -0.116 0.000 1.385 291 I CB -0.340 37.534 38.000 -0.210 0.000 1.064 291 I HN 0.130 nan 8.210 nan 0.000 0.414 292 F N 1.056 120.965 119.950 -0.069 0.000 2.126 292 F HA -0.248 4.324 4.527 0.074 0.000 0.299 292 F C 2.745 178.512 175.800 -0.054 0.000 1.096 292 F CA 1.440 59.423 58.000 -0.027 0.000 1.255 292 F CB -0.613 38.375 39.000 -0.020 0.000 0.997 292 F HN 0.100 nan 8.300 nan 0.000 0.479 293 Q N -0.115 119.710 119.800 0.043 0.000 2.046 293 Q HA -0.216 4.167 4.340 0.073 0.000 0.200 293 Q C 2.192 178.202 176.000 0.016 0.000 0.975 293 Q CA 1.477 57.267 55.803 -0.022 0.000 0.836 293 Q CB -0.669 28.000 28.738 -0.114 0.000 0.896 293 Q HN 0.361 nan 8.270 nan 0.000 0.428 294 E N 1.060 121.275 120.200 0.024 0.000 2.086 294 E HA -0.179 4.215 4.350 0.073 0.000 0.200 294 E C 1.655 178.290 176.600 0.058 0.000 1.012 294 E CA 1.422 57.851 56.400 0.048 0.000 0.812 294 E CB 0.024 29.755 29.700 0.053 0.000 0.743 294 E HN 0.188 nan 8.360 nan 0.000 0.453 295 R N -0.273 120.254 120.500 0.045 0.000 2.310 295 R HA 0.025 4.408 4.340 0.073 0.000 0.202 295 R C 0.122 176.429 176.300 0.011 0.000 0.933 295 R CA 0.653 56.776 56.100 0.038 0.000 1.054 295 R CB 0.255 30.570 30.300 0.026 0.000 0.985 295 R HN 0.096 nan 8.270 nan 0.000 0.489 296 D N -0.139 120.269 120.400 0.014 0.000 2.981 296 D HA -0.174 4.510 4.640 0.073 0.000 0.223 296 D C 0.460 176.767 176.300 0.011 0.000 1.151 296 D CA 0.470 54.477 54.000 0.011 0.000 0.827 296 D CB -1.130 39.669 40.800 -0.002 0.000 1.101 296 D HN 0.241 nan 8.370 nan 0.000 0.426 297 L N -0.606 120.629 121.223 0.020 0.000 2.217 297 L HA -0.090 4.294 4.340 0.073 0.000 0.211 297 L C 2.365 179.364 176.870 0.215 0.000 1.107 297 L CA 0.548 55.435 54.840 0.078 0.000 0.783 297 L CB -0.201 41.729 42.059 -0.215 0.000 0.919 297 L HN 0.164 nan 8.230 nan 0.000 0.442 298 L N -0.155 121.190 121.223 0.203 0.000 2.027 298 L HA -0.206 4.178 4.340 0.073 0.000 0.206 298 L C 2.602 179.544 176.870 0.120 0.000 1.074 298 L CA 1.625 56.586 54.840 0.201 0.000 0.745 298 L CB -0.678 41.474 42.059 0.156 0.000 0.898 298 L HN 0.150 nan 8.230 nan 0.000 0.433 299 K N -0.537 119.899 120.400 0.060 0.000 2.002 299 K HA -0.175 4.189 4.320 0.073 0.000 0.209 299 K C 2.086 178.660 176.600 -0.045 0.000 1.048 299 K CA 1.954 58.248 56.287 0.012 0.000 0.930 299 K CB -0.199 32.298 32.500 -0.005 0.000 0.714 299 K HN 0.243 nan 8.250 nan 0.000 0.438 300 T N 0.375 114.857 114.554 -0.120 0.000 2.699 300 T HA -0.147 4.247 4.350 0.073 0.000 0.268 300 T C 1.064 175.477 174.700 -0.477 0.000 1.036 300 T CA 1.542 63.426 62.100 -0.361 0.000 1.147 300 T CB -0.188 68.356 68.868 -0.540 0.000 0.862 300 T HN 0.184 nan 8.240 nan 0.000 0.446 301 F N 0.746 120.723 119.950 0.046 0.000 2.639 301 F HA 0.402 4.974 4.527 0.075 0.000 0.302 301 F C 0.745 176.586 175.800 0.069 0.000 1.097 301 F CA -0.723 57.316 58.000 0.066 0.000 1.294 301 F CB -0.233 38.827 39.000 0.100 0.000 1.027 301 F HN -0.081 nan 8.300 nan 0.000 0.550 302 K N 1.196 121.685 120.400 0.148 0.000 3.278 302 K HA -0.212 4.152 4.320 0.073 0.000 0.270 302 K C -0.438 176.237 176.600 0.125 0.000 0.955 302 K CA 0.350 56.702 56.287 0.108 0.000 0.723 302 K CB -1.852 30.697 32.500 0.081 0.000 1.382 302 K HN 0.349 nan 8.250 nan 0.000 0.461 303 I N 1.462 122.122 120.570 0.151 0.000 2.312 303 I HA 0.155 4.369 4.170 0.073 0.000 0.291 303 I C -1.852 174.316 176.117 0.086 0.000 1.031 303 I CA -2.424 58.948 61.300 0.120 0.000 1.293 303 I CB 0.591 38.691 38.000 0.166 0.000 1.403 303 I HN -0.106 nan 8.210 nan 0.000 0.484 304 P HA -0.053 nan 4.420 nan 0.000 0.265 304 P C 0.825 178.157 177.300 0.053 0.000 1.193 304 P CA 0.038 63.167 63.100 0.049 0.000 0.765 304 P CB 1.042 32.762 31.700 0.034 0.000 0.823 305 V N 3.144 123.096 119.914 0.064 0.000 2.427 305 V HA -0.204 3.960 4.120 0.073 0.000 0.248 305 V C 1.662 177.795 176.094 0.065 0.000 1.051 305 V CA 2.465 64.817 62.300 0.087 0.000 1.048 305 V CB -0.882 31.010 31.823 0.114 0.000 0.666 305 V HN 0.653 nan 8.190 nan 0.000 0.456 306 D N -1.306 119.119 120.400 0.042 0.000 2.144 306 D HA -0.186 4.498 4.640 0.073 0.000 0.199 306 D C 1.937 178.252 176.300 0.026 0.000 0.984 306 D CA 1.875 55.891 54.000 0.027 0.000 0.834 306 D CB -0.873 39.940 40.800 0.020 0.000 0.955 306 D HN 0.475 nan 8.370 nan 0.000 0.465 307 T N 1.179 115.748 114.554 0.025 0.000 2.746 307 T HA -0.115 4.278 4.350 0.073 0.000 0.267 307 T C 1.956 176.668 174.700 0.020 0.000 1.039 307 T CA 0.921 63.032 62.100 0.018 0.000 1.142 307 T CB -0.390 68.477 68.868 -0.001 0.000 0.866 307 T HN 0.057 nan 8.240 nan 0.000 0.444 308 L N 1.050 122.277 121.223 0.006 0.000 2.012 308 L HA 0.011 4.394 4.340 0.073 0.000 0.210 308 L C 2.171 179.051 176.870 0.017 0.000 1.073 308 L CA 1.608 56.435 54.840 -0.020 0.000 0.748 308 L CB -0.609 41.420 42.059 -0.051 0.000 0.891 308 L HN 0.269 nan 8.230 nan 0.000 0.431 309 I N -1.354 119.232 120.570 0.026 0.000 2.252 309 I HA -0.269 3.945 4.170 0.073 0.000 0.245 309 I C 2.195 178.313 176.117 0.001 0.000 1.102 309 I CA 1.511 62.813 61.300 0.002 0.000 1.385 309 I CB -0.719 37.265 38.000 -0.026 0.000 1.064 309 I HN 0.267 nan 8.210 nan 0.000 0.414 310 T N 0.088 114.655 114.554 0.021 0.000 2.708 310 T HA -0.261 4.132 4.350 0.073 0.000 0.266 310 T C 1.802 176.520 174.700 0.031 0.000 1.037 310 T CA 1.650 63.764 62.100 0.025 0.000 1.146 310 T CB -0.505 68.385 68.868 0.036 0.000 0.865 310 T HN 0.336 nan 8.240 nan 0.000 0.435 311 Y N 1.828 122.105 120.300 -0.038 0.000 2.128 311 Y HA -0.122 4.473 4.550 0.076 0.000 0.284 311 Y C 2.046 177.930 175.900 -0.026 0.000 1.154 311 Y CA 1.163 59.240 58.100 -0.038 0.000 1.149 311 Y CB -0.603 37.810 38.460 -0.078 0.000 0.976 311 Y HN 0.124 nan 8.280 nan 0.000 0.505 312 L N -0.665 120.497 121.223 -0.103 0.000 2.017 312 L HA -0.301 4.082 4.340 0.073 0.000 0.208 312 L C 2.585 179.358 176.870 -0.162 0.000 1.073 312 L CA 1.865 56.609 54.840 -0.160 0.000 0.745 312 L CB -0.565 41.454 42.059 -0.066 0.000 0.894 312 L HN 0.326 nan 8.230 nan 0.000 0.432 313 M N -1.054 118.485 119.600 -0.101 0.000 2.117 313 M HA -0.185 4.339 4.480 0.073 0.000 0.262 313 M C 2.292 178.555 176.300 -0.060 0.000 1.065 313 M CA 1.915 57.176 55.300 -0.066 0.000 1.114 313 M CB -0.629 31.947 32.600 -0.039 0.000 1.361 313 M HN 0.244 nan 8.290 nan 0.000 0.408 314 T N 1.191 115.687 114.554 -0.097 0.000 2.708 314 T HA -0.153 4.241 4.350 0.073 0.000 0.266 314 T C 1.690 176.375 174.700 -0.025 0.000 1.037 314 T CA 1.327 63.400 62.100 -0.044 0.000 1.146 314 T CB -0.380 68.433 68.868 -0.092 0.000 0.865 314 T HN 0.247 nan 8.240 nan 0.000 0.435 315 L N 1.381 122.418 121.223 -0.309 0.000 1.989 315 L HA -0.087 4.297 4.340 0.073 0.000 0.211 315 L C 2.472 179.388 176.870 0.076 0.000 1.071 315 L CA 2.080 56.774 54.840 -0.244 0.000 0.749 315 L CB -0.691 41.086 42.059 -0.470 0.000 0.890 315 L HN 0.291 nan 8.230 nan 0.000 0.431 316 E N -0.836 119.392 120.200 0.046 0.000 2.085 316 E HA -0.267 4.127 4.350 0.073 0.000 0.194 316 E C 1.698 178.392 176.600 0.156 0.000 0.994 316 E CA 1.541 58.012 56.400 0.119 0.000 0.801 316 E CB -0.099 29.598 29.700 -0.006 0.000 0.743 316 E HN 0.548 nan 8.360 nan 0.000 0.453 317 D N -0.551 119.901 120.400 0.086 0.000 2.265 317 D HA -0.140 4.543 4.640 0.073 0.000 0.208 317 D C 1.032 177.286 176.300 -0.076 0.000 0.977 317 D CA 1.045 55.049 54.000 0.007 0.000 0.871 317 D CB -0.178 40.600 40.800 -0.037 0.000 0.925 317 D HN 0.404 nan 8.370 nan 0.000 0.485 318 H N -1.870 117.222 119.070 0.037 0.000 2.539 318 H HA 0.140 4.722 4.556 0.044 0.000 0.269 318 H C -0.314 175.020 175.328 0.009 0.000 0.980 318 H CA -0.092 55.964 56.048 0.013 0.000 1.152 318 H CB -0.076 29.651 29.762 -0.058 0.000 1.407 318 H HN 0.107 nan 8.280 nan 0.000 0.564 319 Y N 0.939 121.329 120.300 0.150 0.000 2.316 319 Y HA 0.094 4.698 4.550 0.089 0.000 0.331 319 Y C 0.635 176.668 175.900 0.221 0.000 1.083 319 Y CA -0.316 57.879 58.100 0.159 0.000 1.206 319 Y CB 0.409 38.902 38.460 0.055 0.000 1.195 319 Y HN 0.251 nan 8.280 nan 0.000 0.497 320 H N 2.406 121.578 119.070 0.170 0.000 2.819 320 H HA 0.178 4.778 4.556 0.074 0.000 0.303 320 H C 0.538 175.927 175.328 0.102 0.000 1.058 320 H CA -0.025 56.088 56.048 0.108 0.000 1.471 320 H CB 1.318 31.148 29.762 0.113 0.000 1.480 320 H HN 0.980 nan 8.280 nan 0.000 0.517 321 A N 3.527 126.435 122.820 0.146 0.000 2.015 321 A HA -0.174 4.189 4.320 0.073 0.000 0.219 321 A C 1.826 179.465 177.584 0.092 0.000 1.163 321 A CA 1.432 53.526 52.037 0.094 0.000 0.646 321 A CB -0.101 18.925 19.000 0.042 0.000 0.806 321 A HN 0.852 nan 8.150 nan 0.000 0.448 322 D N -0.607 119.857 120.400 0.107 0.000 2.340 322 D HA 0.047 4.731 4.640 0.073 0.000 0.220 322 D C 0.069 176.439 176.300 0.117 0.000 1.039 322 D CA 0.170 54.225 54.000 0.093 0.000 0.866 322 D CB -0.235 40.612 40.800 0.077 0.000 0.913 322 D HN 0.155 nan 8.370 nan 0.000 0.523 323 V N 1.448 121.455 119.914 0.155 0.000 2.383 323 V HA 0.379 4.542 4.120 0.073 0.000 0.275 323 V C 1.434 177.592 176.094 0.107 0.000 1.036 323 V CA -0.206 62.180 62.300 0.144 0.000 0.889 323 V CB 1.161 33.090 31.823 0.178 0.000 0.985 323 V HN 0.194 nan 8.190 nan 0.000 0.459 324 A N 3.991 126.861 122.820 0.083 0.000 1.968 324 A HA -0.116 4.248 4.320 0.073 0.000 0.217 324 A C 1.738 179.377 177.584 0.093 0.000 1.169 324 A CA 1.540 53.615 52.037 0.065 0.000 0.638 324 A CB -0.249 18.772 19.000 0.034 0.000 0.812 324 A HN 0.905 nan 8.150 nan 0.000 0.446 325 Y N -0.965 119.288 120.300 -0.079 0.000 2.447 325 Y HA 0.207 4.800 4.550 0.071 0.000 0.286 325 Y C 0.774 176.517 175.900 -0.262 0.000 1.153 325 Y CA 0.483 58.477 58.100 -0.175 0.000 1.241 325 Y CB 0.190 38.389 38.460 -0.435 0.000 1.284 325 Y HN 0.356 nan 8.280 nan 0.000 0.520 326 H N 2.086 121.122 119.070 -0.057 0.000 3.220 326 H HA 0.176 4.776 4.556 0.073 0.000 0.225 326 H C -0.757 174.595 175.328 0.040 0.000 1.869 326 H CA -0.078 55.871 56.048 -0.165 0.000 1.428 326 H CB -0.936 28.521 29.762 -0.508 0.000 1.792 326 H HN 0.397 nan 8.280 nan 0.000 0.595 327 N N -0.819 117.948 118.700 0.111 0.000 3.091 327 N HA 0.035 4.819 4.740 0.073 0.000 0.329 327 N C 0.996 176.438 175.510 -0.114 0.000 1.430 327 N CA -0.968 52.177 53.050 0.159 0.000 0.755 327 N CB 0.322 38.874 38.487 0.109 0.000 1.626 327 N HN 0.121 nan 8.380 nan 0.000 0.614 328 N N 0.227 118.826 118.700 -0.170 0.000 2.272 328 N HA -0.148 4.636 4.740 0.073 0.000 0.185 328 N C 1.176 176.495 175.510 -0.318 0.000 1.014 328 N CA 1.361 54.156 53.050 -0.425 0.000 0.870 328 N CB -0.544 37.830 38.487 -0.188 0.000 0.975 328 N HN 0.695 nan 8.380 nan 0.000 0.433 329 I N 0.261 120.744 120.570 -0.146 0.000 2.286 329 I HA -0.206 4.007 4.170 0.073 0.000 0.245 329 I C 2.625 178.712 176.117 -0.051 0.000 1.104 329 I CA 1.351 62.597 61.300 -0.091 0.000 1.397 329 I CB -0.606 37.378 38.000 -0.026 0.000 1.072 329 I HN 0.165 nan 8.210 nan 0.000 0.417 330 H N 1.682 120.646 119.070 -0.177 0.000 2.353 330 H HA -0.128 4.470 4.556 0.070 0.000 0.300 330 H C 2.176 177.291 175.328 -0.355 0.000 1.090 330 H CA 1.782 57.563 56.048 -0.444 0.000 1.327 330 H CB -0.052 29.306 29.762 -0.673 0.000 1.383 330 H HN 0.274 nan 8.280 nan 0.000 0.508 331 A N 0.976 123.489 122.820 -0.512 0.000 1.883 331 A HA -0.096 4.268 4.320 0.073 0.000 0.217 331 A C 2.668 180.025 177.584 -0.378 0.000 1.186 331 A CA 1.994 53.718 52.037 -0.521 0.000 0.624 331 A CB -1.474 16.987 19.000 -0.899 0.000 0.822 331 A HN 0.642 nan 8.150 nan 0.000 0.444 332 A N -0.203 122.414 122.820 -0.339 0.000 1.933 332 A HA -0.202 4.162 4.320 0.073 0.000 0.218 332 A C 1.846 179.289 177.584 -0.235 0.000 1.175 332 A CA 2.239 54.133 52.037 -0.239 0.000 0.628 332 A CB -0.682 18.194 19.000 -0.207 0.000 0.814 332 A HN 0.566 nan 8.150 nan 0.000 0.444 333 D N -0.475 119.754 120.400 -0.285 0.000 2.097 333 D HA -0.115 4.568 4.640 0.073 0.000 0.195 333 D C 1.794 177.889 176.300 -0.341 0.000 0.989 333 D CA 1.612 55.432 54.000 -0.300 0.000 0.827 333 D CB -0.120 40.484 40.800 -0.326 0.000 0.966 333 D HN 0.148 nan 8.370 nan 0.000 0.456 334 V N -0.116 119.546 119.914 -0.419 0.000 2.358 334 V HA -0.184 3.979 4.120 0.073 0.000 0.246 334 V C 2.671 178.632 176.094 -0.221 0.000 1.047 334 V CA 1.168 63.251 62.300 -0.361 0.000 1.035 334 V CB -0.367 31.179 31.823 -0.463 0.000 0.658 334 V HN 0.137 nan 8.190 nan 0.000 0.452 335 V N -0.085 119.725 119.914 -0.174 0.000 2.252 335 V HA -0.332 3.831 4.120 0.073 0.000 0.249 335 V C 2.542 178.618 176.094 -0.030 0.000 1.056 335 V CA 2.466 64.720 62.300 -0.076 0.000 1.022 335 V CB -0.675 31.115 31.823 -0.055 0.000 0.641 335 V HN 0.567 nan 8.190 nan 0.000 0.445 336 Q N -0.291 119.466 119.800 -0.071 0.000 2.167 336 Q HA -0.152 4.231 4.340 0.073 0.000 0.202 336 Q C 2.368 178.380 176.000 0.021 0.000 0.970 336 Q CA 1.982 57.775 55.803 -0.016 0.000 0.855 336 Q CB -0.081 28.606 28.738 -0.084 0.000 0.911 336 Q HN 0.683 nan 8.270 nan 0.000 0.438 337 S N 0.008 115.650 115.700 -0.096 0.000 2.368 337 S HA -0.090 4.423 4.470 0.073 0.000 0.224 337 S C 1.979 176.677 174.600 0.162 0.000 1.029 337 S CA 1.549 59.714 58.200 -0.060 0.000 0.988 337 S CB -0.381 62.670 63.200 -0.249 0.000 0.838 337 S HN 0.444 nan 8.310 nan 0.000 0.462 338 T N 0.944 115.529 114.554 0.051 0.000 2.684 338 T HA -0.180 4.214 4.350 0.073 0.000 0.267 338 T C 1.728 176.494 174.700 0.110 0.000 1.036 338 T CA 1.883 64.007 62.100 0.041 0.000 1.148 338 T CB -0.515 68.337 68.868 -0.026 0.000 0.863 338 T HN 0.607 nan 8.240 nan 0.000 0.436 339 H N 0.888 119.985 119.070 0.045 0.000 2.353 339 H HA -0.058 4.542 4.556 0.073 0.000 0.298 339 H C 1.963 177.356 175.328 0.108 0.000 1.103 339 H CA 1.634 57.720 56.048 0.064 0.000 1.293 339 H CB -0.573 29.220 29.762 0.052 0.000 1.372 339 H HN 0.160 nan 8.280 nan 0.000 0.501 340 V N 0.589 120.547 119.914 0.074 0.000 2.358 340 V HA -0.215 3.949 4.120 0.073 0.000 0.246 340 V C 2.732 178.888 176.094 0.104 0.000 1.047 340 V CA 1.731 64.082 62.300 0.084 0.000 1.035 340 V CB -0.612 31.435 31.823 0.373 0.000 0.658 340 V HN 0.408 nan 8.190 nan 0.000 0.452 341 L N -0.703 120.626 121.223 0.177 0.000 2.083 341 L HA -0.186 4.198 4.340 0.073 0.000 0.209 341 L C 2.422 179.397 176.870 0.174 0.000 1.083 341 L CA 1.427 56.366 54.840 0.166 0.000 0.752 341 L CB -0.573 41.529 42.059 0.072 0.000 0.899 341 L HN 0.299 nan 8.230 nan 0.000 0.433 342 L N -0.693 120.593 121.223 0.105 0.000 2.127 342 L HA -0.188 4.196 4.340 0.073 0.000 0.211 342 L C 2.144 179.068 176.870 0.090 0.000 1.089 342 L CA 0.998 55.905 54.840 0.113 0.000 0.757 342 L CB -0.257 41.840 42.059 0.063 0.000 0.899 342 L HN 0.212 nan 8.230 nan 0.000 0.434 343 S N -1.924 113.780 115.700 0.006 0.000 2.605 343 S HA -0.006 4.508 4.470 0.073 0.000 0.217 343 S C 0.832 175.440 174.600 0.015 0.000 0.958 343 S CA -0.043 58.144 58.200 -0.022 0.000 0.919 343 S CB -0.117 63.009 63.200 -0.123 0.000 0.780 343 S HN 0.309 nan 8.310 nan 0.000 0.507 344 T N 3.366 117.954 114.554 0.057 0.000 2.916 344 T HA 0.119 4.513 4.350 0.073 0.000 0.303 344 T C -1.652 173.058 174.700 0.017 0.000 1.025 344 T CA -1.546 60.582 62.100 0.047 0.000 1.142 344 T CB 0.699 69.626 68.868 0.099 0.000 0.947 344 T HN -0.014 nan 8.240 nan 0.000 0.544 345 P HA -0.107 nan 4.420 nan 0.000 0.216 345 P C 1.195 178.473 177.300 -0.037 0.000 1.154 345 P CA 1.303 64.388 63.100 -0.024 0.000 0.865 345 P CB -0.024 31.654 31.700 -0.037 0.000 0.789 346 A N -1.286 121.503 122.820 -0.052 0.000 2.125 346 A HA -0.101 4.262 4.320 0.073 0.000 0.219 346 A C 1.866 179.402 177.584 -0.080 0.000 1.156 346 A CA 1.218 53.208 52.037 -0.078 0.000 0.671 346 A CB -1.285 17.646 19.000 -0.116 0.000 0.794 346 A HN 0.198 nan 8.150 nan 0.000 0.459 347 L N -0.755 120.446 121.223 -0.038 0.000 2.808 347 L HA 0.176 4.559 4.340 0.073 0.000 0.246 347 L C 0.654 177.506 176.870 -0.030 0.000 1.153 347 L CA -0.296 54.525 54.840 -0.033 0.000 0.956 347 L CB 0.071 42.194 42.059 0.106 0.000 1.270 347 L HN 0.415 nan 8.230 nan 0.000 0.528 348 E N 1.544 121.728 120.200 -0.026 0.000 2.480 348 E HA 0.079 4.473 4.350 0.073 0.000 0.258 348 E C 1.122 177.700 176.600 -0.037 0.000 0.984 348 E CA 0.714 57.105 56.400 -0.015 0.000 0.930 348 E CB 0.541 30.231 29.700 -0.017 0.000 0.936 348 E HN 0.305 nan 8.360 nan 0.000 0.466 349 A N 2.954 125.765 122.820 -0.016 0.000 2.829 349 A HA -0.235 4.128 4.320 0.073 0.000 0.267 349 A C 1.103 178.638 177.584 -0.082 0.000 1.370 349 A CA 1.107 53.128 52.037 -0.026 0.000 0.900 349 A CB -2.066 16.917 19.000 -0.028 0.000 1.044 349 A HN 0.481 nan 8.150 nan 0.000 0.691 350 V N -1.980 117.835 119.914 -0.166 0.000 2.488 350 V HA 0.082 4.246 4.120 0.073 0.000 0.246 350 V C 1.118 176.937 176.094 -0.459 0.000 1.046 350 V CA 1.815 63.883 62.300 -0.386 0.000 1.053 350 V CB -0.388 31.066 31.823 -0.616 0.000 0.679 350 V HN 0.533 nan 8.190 nan 0.000 0.458 351 F N 0.563 120.524 119.950 0.018 0.000 2.458 351 F HA 0.491 5.063 4.527 0.075 0.000 0.330 351 F C 0.942 176.764 175.800 0.037 0.000 1.082 351 F CA -1.093 56.925 58.000 0.030 0.000 0.995 351 F CB 0.939 39.961 39.000 0.037 0.000 1.170 351 F HN -0.057 nan 8.300 nan 0.000 0.478 352 T N -2.089 112.617 114.554 0.254 0.000 2.766 352 T HA 0.097 4.491 4.350 0.073 0.000 0.295 352 T C 0.826 175.638 174.700 0.186 0.000 1.024 352 T CA -0.673 61.530 62.100 0.172 0.000 1.018 352 T CB 0.730 69.688 68.868 0.151 0.000 1.002 352 T HN 0.510 nan 8.240 nan 0.000 0.532 353 D N -0.014 120.489 120.400 0.171 0.000 2.149 353 D HA -0.083 4.601 4.640 0.073 0.000 0.198 353 D C 1.875 178.392 176.300 0.361 0.000 0.990 353 D CA 0.777 54.916 54.000 0.232 0.000 0.839 353 D CB -0.221 40.667 40.800 0.145 0.000 0.948 353 D HN 0.409 nan 8.370 nan 0.000 0.460 354 L N 1.198 122.637 121.223 0.359 0.000 2.093 354 L HA -0.112 4.272 4.340 0.073 0.000 0.208 354 L C 2.000 178.896 176.870 0.045 0.000 1.085 354 L CA 1.614 56.559 54.840 0.174 0.000 0.755 354 L CB -0.260 41.893 42.059 0.157 0.000 0.904 354 L HN -0.083 nan 8.230 nan 0.000 0.435 355 E N -0.504 119.754 120.200 0.097 0.000 2.077 355 E HA -0.219 4.175 4.350 0.073 0.000 0.193 355 E C 2.248 178.830 176.600 -0.030 0.000 0.989 355 E CA 1.640 58.067 56.400 0.045 0.000 0.800 355 E CB -0.177 29.607 29.700 0.139 0.000 0.746 355 E HN 0.520 nan 8.360 nan 0.000 0.452 356 I N 0.680 121.268 120.570 0.031 0.000 2.179 356 I HA -0.267 3.946 4.170 0.073 0.000 0.242 356 I C 2.435 178.547 176.117 -0.008 0.000 1.088 356 I CA 0.578 61.885 61.300 0.011 0.000 1.357 356 I CB -0.181 37.864 38.000 0.075 0.000 1.051 356 I HN 0.154 nan 8.210 nan 0.000 0.409 357 L N 1.219 122.428 121.223 -0.022 0.000 2.043 357 L HA -0.228 4.156 4.340 0.073 0.000 0.212 357 L C 2.552 179.431 176.870 0.015 0.000 1.075 357 L CA 2.259 57.048 54.840 -0.086 0.000 0.752 357 L CB -0.791 41.090 42.059 -0.295 0.000 0.891 357 L HN 0.220 nan 8.230 nan 0.000 0.432 358 A N -0.609 122.199 122.820 -0.021 0.000 1.877 358 A HA -0.120 4.244 4.320 0.073 0.000 0.216 358 A C 2.457 180.093 177.584 0.086 0.000 1.186 358 A CA 1.996 54.057 52.037 0.041 0.000 0.620 358 A CB -1.238 17.763 19.000 0.002 0.000 0.822 358 A HN 0.599 nan 8.150 nan 0.000 0.443 359 A N -0.271 122.552 122.820 0.005 0.000 1.902 359 A HA -0.061 4.302 4.320 0.073 0.000 0.217 359 A C 2.141 179.745 177.584 0.032 0.000 1.181 359 A CA 1.577 53.598 52.037 -0.026 0.000 0.623 359 A CB -0.562 18.366 19.000 -0.119 0.000 0.818 359 A HN 0.499 nan 8.150 nan 0.000 0.443 360 I N -2.230 118.390 120.570 0.084 0.000 2.233 360 I HA -0.158 4.055 4.170 0.073 0.000 0.243 360 I C 2.317 178.569 176.117 0.225 0.000 1.093 360 I CA 1.277 62.660 61.300 0.139 0.000 1.380 360 I CB -0.322 37.770 38.000 0.153 0.000 1.067 360 I HN 0.409 nan 8.210 nan 0.000 0.413 361 F N 1.915 121.958 119.950 0.155 0.000 2.095 361 F HA -0.262 4.309 4.527 0.073 0.000 0.298 361 F C 2.486 178.351 175.800 0.108 0.000 1.104 361 F CA 1.447 59.561 58.000 0.190 0.000 1.232 361 F CB -0.417 38.730 39.000 0.246 0.000 0.987 361 F HN 0.016 nan 8.300 nan 0.000 0.475 362 A N -0.464 122.421 122.820 0.109 0.000 1.883 362 A HA -0.221 4.143 4.320 0.073 0.000 0.217 362 A C 2.381 179.946 177.584 -0.032 0.000 1.186 362 A CA 2.280 54.315 52.037 -0.002 0.000 0.624 362 A CB -1.374 17.659 19.000 0.054 0.000 0.822 362 A HN 0.447 nan 8.150 nan 0.000 0.444 363 S N -0.196 115.487 115.700 -0.028 0.000 2.370 363 S HA -0.082 4.432 4.470 0.073 0.000 0.226 363 S C 2.297 176.924 174.600 0.045 0.000 1.033 363 S CA 1.299 59.463 58.200 -0.060 0.000 1.011 363 S CB -0.522 62.627 63.200 -0.086 0.000 0.852 363 S HN 0.832 nan 8.310 nan 0.000 0.457 364 A N 1.693 124.503 122.820 -0.016 0.000 1.933 364 A HA -0.030 4.333 4.320 0.073 0.000 0.218 364 A C 2.087 179.662 177.584 -0.015 0.000 1.175 364 A CA 1.511 53.526 52.037 -0.036 0.000 0.628 364 A CB -0.699 18.282 19.000 -0.031 0.000 0.814 364 A HN 0.694 nan 8.150 nan 0.000 0.444 365 I N -3.031 117.445 120.570 -0.157 0.000 3.883 365 I HA 0.049 4.262 4.170 0.073 0.000 0.326 365 I C 1.897 177.954 176.117 -0.099 0.000 1.283 365 I CA 0.750 61.944 61.300 -0.175 0.000 1.161 365 I CB -0.488 37.230 38.000 -0.469 0.000 1.012 365 I HN 0.487 nan 8.210 nan 0.000 0.421 366 H N 0.263 119.280 119.070 -0.088 0.000 2.521 366 H HA -0.038 4.565 4.556 0.078 0.000 0.286 366 H C 0.111 175.294 175.328 -0.242 0.000 1.034 366 H CA 1.106 57.107 56.048 -0.078 0.000 1.278 366 H CB -0.196 29.550 29.762 -0.027 0.000 1.386 366 H HN 0.397 nan 8.280 nan 0.000 0.567 367 D N 1.163 121.030 120.400 -0.888 0.000 2.535 367 D HA 0.117 4.801 4.640 0.073 0.000 0.229 367 D C -0.054 175.739 176.300 -0.845 0.000 1.238 367 D CA -0.272 53.075 54.000 -1.088 0.000 0.824 367 D CB 0.944 41.506 40.800 -0.397 0.000 1.045 367 D HN 0.112 nan 8.370 nan 0.000 0.500 368 V N 1.375 120.810 119.914 -0.799 0.000 2.673 368 V HA -0.008 4.155 4.120 0.073 0.000 0.303 368 V C 0.697 176.567 176.094 -0.373 0.000 1.046 368 V CA 0.669 62.334 62.300 -1.059 0.000 1.126 368 V CB 0.871 32.285 31.823 -0.681 0.000 0.934 368 V HN 0.327 nan 8.190 nan 0.000 0.487 369 D N 2.916 123.116 120.400 -0.334 0.000 2.945 369 D HA -0.219 4.464 4.640 0.073 0.000 0.225 369 D C 0.149 176.387 176.300 -0.102 0.000 1.158 369 D CA 1.224 55.221 54.000 -0.005 0.000 0.805 369 D CB -1.502 39.404 40.800 0.177 0.000 1.098 369 D HN 0.868 nan 8.370 nan 0.000 0.426 370 H N 0.073 118.990 119.070 -0.254 0.000 2.929 370 H HA 0.138 4.738 4.556 0.072 0.000 0.317 370 H C -1.482 173.583 175.328 -0.439 0.000 1.031 370 H CA -0.392 55.571 56.048 -0.143 0.000 1.466 370 H CB 1.263 30.970 29.762 -0.093 0.000 1.482 370 H HN 0.138 nan 8.280 nan 0.000 0.561 371 P HA 0.077 nan 4.420 nan 0.000 0.249 371 P C 0.655 178.046 177.300 0.152 0.000 1.229 371 P CA 1.136 64.230 63.100 -0.010 0.000 0.788 371 P CB 0.556 32.270 31.700 0.022 0.000 1.072 372 G N -0.223 108.807 108.800 0.383 0.000 2.141 372 G HA2 -0.166 3.837 3.960 0.073 0.000 0.242 372 G HA3 -0.166 3.837 3.960 0.073 0.000 0.242 372 G C 0.042 175.037 174.900 0.159 0.000 0.982 372 G CA 0.100 45.356 45.100 0.259 0.000 0.662 372 G HN 0.560 nan 8.290 nan 0.000 0.527 373 V N -1.878 118.105 119.914 0.115 0.000 3.001 373 V HA 0.956 5.119 4.120 0.073 0.000 0.314 373 V C 0.574 176.704 176.094 0.060 0.000 1.099 373 V CA -0.160 62.112 62.300 -0.047 0.000 0.989 373 V CB 1.563 33.147 31.823 -0.399 0.000 1.040 373 V HN 1.387 nan 8.190 nan 0.000 0.434 374 S N 1.578 117.312 115.700 0.057 0.000 2.614 374 S HA 0.260 4.773 4.470 0.073 0.000 0.265 374 S C 0.835 175.478 174.600 0.071 0.000 1.303 374 S CA -0.117 58.126 58.200 0.072 0.000 1.000 374 S CB 0.499 63.723 63.200 0.041 0.000 0.935 374 S HN 0.811 nan 8.310 nan 0.000 0.551 375 N N 0.980 119.700 118.700 0.033 0.000 2.060 375 N HA -0.192 4.592 4.740 0.073 0.000 0.195 375 N C 1.721 177.261 175.510 0.050 0.000 1.028 375 N CA 1.798 54.861 53.050 0.022 0.000 0.861 375 N CB -0.752 37.740 38.487 0.008 0.000 1.029 375 N HN 0.778 nan 8.380 nan 0.000 0.428 376 Q N 0.036 119.871 119.800 0.059 0.000 2.124 376 Q HA -0.032 4.351 4.340 0.073 0.000 0.202 376 Q C 1.853 177.899 176.000 0.077 0.000 0.977 376 Q CA 1.078 56.912 55.803 0.052 0.000 0.850 376 Q CB -0.508 28.253 28.738 0.039 0.000 0.901 376 Q HN 0.394 nan 8.270 nan 0.000 0.429 377 F N -0.160 119.778 119.950 -0.019 0.000 2.102 377 F HA -0.176 4.391 4.527 0.066 0.000 0.298 377 F C 1.556 177.348 175.800 -0.014 0.000 1.105 377 F CA 1.413 59.406 58.000 -0.011 0.000 1.239 377 F CB -0.139 38.860 39.000 -0.002 0.000 0.991 377 F HN 0.084 nan 8.300 nan 0.000 0.474 378 L N -0.203 121.133 121.223 0.189 0.000 2.079 378 L HA -0.245 4.139 4.340 0.073 0.000 0.210 378 L C 2.416 179.273 176.870 -0.021 0.000 1.081 378 L CA 1.389 56.271 54.840 0.070 0.000 0.752 378 L CB -0.724 41.368 42.059 0.056 0.000 0.896 378 L HN 0.215 nan 8.230 nan 0.000 0.433 379 I N -0.123 120.437 120.570 -0.015 0.000 2.202 379 I HA -0.252 3.962 4.170 0.073 0.000 0.242 379 I C 2.112 178.189 176.117 -0.067 0.000 1.091 379 I CA 1.120 62.402 61.300 -0.029 0.000 1.368 379 I CB -0.336 37.657 38.000 -0.011 0.000 1.058 379 I HN 0.294 nan 8.210 nan 0.000 0.410 380 N N 0.236 118.875 118.700 -0.101 0.000 2.309 380 N HA -0.116 4.668 4.740 0.073 0.000 0.182 380 N C 1.731 177.134 175.510 -0.178 0.000 1.018 380 N CA 1.750 54.721 53.050 -0.131 0.000 0.876 380 N CB -0.501 37.900 38.487 -0.144 0.000 0.972 380 N HN 0.449 nan 8.380 nan 0.000 0.434 381 T N -2.108 112.298 114.554 -0.246 0.000 3.129 381 T HA 0.067 4.460 4.350 0.073 0.000 0.251 381 T C 0.253 174.877 174.700 -0.127 0.000 1.117 381 T CA -0.263 61.697 62.100 -0.234 0.000 1.034 381 T CB -0.142 68.527 68.868 -0.331 0.000 0.968 381 T HN 0.003 nan 8.240 nan 0.000 0.526 382 N N 1.945 120.588 118.700 -0.095 0.000 2.740 382 N HA -0.157 4.626 4.740 0.073 0.000 0.248 382 N C 0.034 175.514 175.510 -0.051 0.000 1.062 382 N CA 1.006 54.019 53.050 -0.061 0.000 0.704 382 N CB -2.120 36.336 38.487 -0.052 0.000 0.968 382 N HN 0.926 nan 8.380 nan 0.000 0.547 383 S N -1.205 114.466 115.700 -0.049 0.000 2.563 383 S HA 0.028 4.542 4.470 0.073 0.000 0.284 383 S C 1.406 175.985 174.600 -0.035 0.000 1.331 383 S CA 0.079 58.259 58.200 -0.033 0.000 1.047 383 S CB 1.740 64.930 63.200 -0.016 0.000 0.859 383 S HN 0.409 nan 8.310 nan 0.000 0.514 384 E N 1.713 121.891 120.200 -0.037 0.000 2.097 384 E HA -0.197 4.197 4.350 0.073 0.000 0.196 384 E C 1.669 178.229 176.600 -0.067 0.000 1.000 384 E CA 1.434 57.804 56.400 -0.050 0.000 0.804 384 E CB -0.217 29.456 29.700 -0.045 0.000 0.740 384 E HN 0.808 nan 8.360 nan 0.000 0.454 385 L N 0.135 121.320 121.223 -0.064 0.000 2.017 385 L HA -0.189 4.194 4.340 0.073 0.000 0.208 385 L C 2.670 179.554 176.870 0.023 0.000 1.073 385 L CA 1.163 55.975 54.840 -0.046 0.000 0.745 385 L CB -0.502 41.505 42.059 -0.086 0.000 0.894 385 L HN 0.269 nan 8.230 nan 0.000 0.432 386 A N -0.354 122.472 122.820 0.010 0.000 1.940 386 A HA -0.244 4.119 4.320 0.073 0.000 0.219 386 A C 2.168 179.756 177.584 0.007 0.000 1.176 386 A CA 1.612 53.665 52.037 0.026 0.000 0.631 386 A CB -0.647 18.354 19.000 0.003 0.000 0.814 386 A HN 0.339 nan 8.150 nan 0.000 0.446 387 L N -1.399 119.806 121.223 -0.029 0.000 2.017 387 L HA -0.141 4.243 4.340 0.073 0.000 0.208 387 L C 2.504 179.323 176.870 -0.084 0.000 1.073 387 L CA 2.513 57.325 54.840 -0.047 0.000 0.745 387 L CB -0.438 41.590 42.059 -0.052 0.000 0.894 387 L HN 0.467 nan 8.230 nan 0.000 0.432 388 M N -1.370 118.136 119.600 -0.157 0.000 2.117 388 M HA -0.230 4.293 4.480 0.073 0.000 0.262 388 M C 1.307 177.386 176.300 -0.368 0.000 1.065 388 M CA 1.872 56.974 55.300 -0.331 0.000 1.114 388 M CB -0.436 31.837 32.600 -0.545 0.000 1.361 388 M HN 0.299 nan 8.290 nan 0.000 0.408 389 Y N 0.231 120.523 120.300 -0.013 0.000 2.571 389 Y HA 0.289 4.876 4.550 0.063 0.000 0.275 389 Y C 0.326 176.222 175.900 -0.008 0.000 1.179 389 Y CA -0.667 57.429 58.100 -0.007 0.000 1.242 389 Y CB -0.141 38.313 38.460 -0.010 0.000 1.126 389 Y HN 0.281 nan 8.280 nan 0.000 0.524 390 N N 1.373 120.122 118.700 0.082 0.000 2.727 390 N HA -0.241 4.543 4.740 0.073 0.000 0.249 390 N C -0.699 174.844 175.510 0.055 0.000 1.048 390 N CA 1.488 54.569 53.050 0.052 0.000 0.714 390 N CB -1.206 37.310 38.487 0.048 0.000 0.959 390 N HN 0.552 nan 8.380 nan 0.000 0.544 391 D N -2.313 118.122 120.400 0.058 0.000 3.018 391 D HA -0.172 4.512 4.640 0.073 0.000 0.224 391 D C -0.684 175.640 176.300 0.040 0.000 1.185 391 D CA 1.550 55.575 54.000 0.041 0.000 0.858 391 D CB -1.427 39.385 40.800 0.020 0.000 1.112 391 D HN 0.488 nan 8.370 nan 0.000 0.415 392 S N -0.361 115.372 115.700 0.056 0.000 2.474 392 S HA 0.413 4.927 4.470 0.073 0.000 0.321 392 S C 0.344 174.950 174.600 0.010 0.000 1.080 392 S CA -0.535 57.687 58.200 0.036 0.000 1.106 392 S CB 2.033 65.260 63.200 0.045 0.000 0.984 392 S HN 0.150 nan 8.310 nan 0.000 0.464 393 S N 1.483 117.178 115.700 -0.008 0.000 3.410 393 S HA -0.136 4.378 4.470 0.073 0.000 0.369 393 S C 1.383 175.912 174.600 -0.118 0.000 0.961 393 S CA 0.354 58.528 58.200 -0.043 0.000 1.248 393 S CB -1.521 61.655 63.200 -0.039 0.000 0.914 393 S HN 0.639 nan 8.310 nan 0.000 0.497 394 V N 0.636 120.500 119.914 -0.084 0.000 2.255 394 V HA -0.248 3.916 4.120 0.073 0.000 0.247 394 V C 2.247 178.194 176.094 -0.245 0.000 1.051 394 V CA 2.460 64.701 62.300 -0.098 0.000 1.018 394 V CB -0.466 31.353 31.823 -0.006 0.000 0.641 394 V HN 0.688 nan 8.190 nan 0.000 0.445 395 L N -0.534 120.534 121.223 -0.258 0.000 2.046 395 L HA -0.183 4.201 4.340 0.073 0.000 0.208 395 L C 2.622 179.065 176.870 -0.710 0.000 1.077 395 L CA 1.514 56.058 54.840 -0.494 0.000 0.747 395 L CB -0.517 41.287 42.059 -0.424 0.000 0.896 395 L HN 0.331 nan 8.230 nan 0.000 0.432 396 E N -0.210 119.804 120.200 -0.311 0.000 2.106 396 E HA -0.152 4.242 4.350 0.073 0.000 0.192 396 E C 1.980 178.474 176.600 -0.178 0.000 0.984 396 E CA 0.729 57.073 56.400 -0.093 0.000 0.806 396 E CB -0.219 29.499 29.700 0.030 0.000 0.750 396 E HN 0.328 nan 8.360 nan 0.000 0.458 397 N N 0.081 118.576 118.700 -0.342 0.000 2.104 397 N HA -0.198 4.586 4.740 0.073 0.000 0.190 397 N C 1.806 177.034 175.510 -0.470 0.000 1.024 397 N CA 1.341 54.077 53.050 -0.522 0.000 0.853 397 N CB -0.273 37.547 38.487 -1.112 0.000 1.008 397 N HN 0.269 nan 8.380 nan 0.000 0.424 398 H N 0.814 119.539 119.070 -0.575 0.000 2.357 398 H HA -0.047 4.534 4.556 0.041 0.000 0.301 398 H C 1.848 177.096 175.328 -0.134 0.000 1.082 398 H CA 1.730 57.629 56.048 -0.247 0.000 1.342 398 H CB -0.170 29.463 29.762 -0.214 0.000 1.389 398 H HN 0.289 nan 8.280 nan 0.000 0.511 399 H N 0.100 119.061 119.070 -0.181 0.000 2.319 399 H HA -0.143 4.453 4.556 0.066 0.000 0.297 399 H C 2.653 177.865 175.328 -0.192 0.000 1.097 399 H CA 1.577 57.489 56.048 -0.227 0.000 1.285 399 H CB -0.699 28.980 29.762 -0.139 0.000 1.368 399 H HN 0.348 nan 8.280 nan 0.000 0.495 400 L N 0.138 121.373 121.223 0.021 0.000 1.989 400 L HA -0.180 4.204 4.340 0.073 0.000 0.211 400 L C 2.920 179.880 176.870 0.149 0.000 1.071 400 L CA 1.184 56.061 54.840 0.062 0.000 0.749 400 L CB -0.582 41.579 42.059 0.170 0.000 0.890 400 L HN 0.243 nan 8.230 nan 0.000 0.431 401 A N -0.525 122.371 122.820 0.126 0.000 1.883 401 A HA -0.183 4.180 4.320 0.073 0.000 0.217 401 A C 2.313 179.954 177.584 0.095 0.000 1.186 401 A CA 2.105 54.251 52.037 0.182 0.000 0.624 401 A CB -0.936 18.194 19.000 0.216 0.000 0.822 401 A HN 0.222 nan 8.150 nan 0.000 0.444 402 V N -0.139 119.718 119.914 -0.095 0.000 2.307 402 V HA -0.163 4.000 4.120 0.073 0.000 0.245 402 V C 2.858 178.913 176.094 -0.066 0.000 1.045 402 V CA 1.924 64.139 62.300 -0.141 0.000 1.024 402 V CB -1.573 30.059 31.823 -0.318 0.000 0.651 402 V HN 0.619 nan 8.190 nan 0.000 0.449 403 G N -0.455 108.287 108.800 -0.096 0.000 2.476 403 G HA2 -0.275 3.729 3.960 0.073 0.000 0.218 403 G HA3 -0.275 3.729 3.960 0.073 0.000 0.218 403 G C 1.444 176.401 174.900 0.095 0.000 1.164 403 G CA 1.152 46.194 45.100 -0.096 0.000 0.768 403 G HN 0.455 nan 8.290 nan 0.000 0.560 404 F N 0.897 120.988 119.950 0.236 0.000 2.163 404 F HA 0.143 4.712 4.527 0.070 0.000 0.297 404 F C 2.490 178.390 175.800 0.166 0.000 1.094 404 F CA 1.260 59.406 58.000 0.243 0.000 1.290 404 F CB -0.312 38.796 39.000 0.179 0.000 1.017 404 F HN 0.025 nan 8.300 nan 0.000 0.483 405 K N 1.118 121.683 120.400 0.275 0.000 2.063 405 K HA -0.122 4.242 4.320 0.073 0.000 0.208 405 K C 1.818 178.497 176.600 0.132 0.000 1.048 405 K CA 1.430 57.815 56.287 0.163 0.000 0.928 405 K CB -0.787 31.770 32.500 0.096 0.000 0.713 405 K HN 0.274 nan 8.250 nan 0.000 0.442 406 L N 0.403 121.701 121.223 0.125 0.000 2.353 406 L HA -0.097 4.286 4.340 0.073 0.000 0.220 406 L C 1.961 178.992 176.870 0.269 0.000 1.133 406 L CA 0.512 55.419 54.840 0.112 0.000 0.798 406 L CB -0.371 41.681 42.059 -0.011 0.000 0.922 406 L HN 0.142 nan 8.230 nan 0.000 0.445 407 L N -0.635 120.766 121.223 0.297 0.000 2.353 407 L HA -0.219 4.164 4.340 0.073 0.000 0.220 407 L C 2.218 179.157 176.870 0.115 0.000 1.133 407 L CA 1.068 56.003 54.840 0.159 0.000 0.798 407 L CB -0.398 41.724 42.059 0.104 0.000 0.922 407 L HN 0.390 nan 8.230 nan 0.000 0.445 408 Q N -0.603 119.267 119.800 0.117 0.000 2.425 408 Q HA 0.050 4.434 4.340 0.073 0.000 0.204 408 Q C 0.314 176.357 176.000 0.071 0.000 0.933 408 Q CA 0.034 55.887 55.803 0.082 0.000 0.939 408 Q CB 0.305 29.089 28.738 0.077 0.000 1.044 408 Q HN 0.528 nan 8.270 nan 0.000 0.513 409 E N 1.324 121.573 120.200 0.082 0.000 2.391 409 E HA 0.017 4.411 4.350 0.073 0.000 0.255 409 E C -0.296 176.342 176.600 0.064 0.000 1.187 409 E CA -0.325 56.116 56.400 0.068 0.000 0.941 409 E CB 0.502 30.241 29.700 0.066 0.000 1.010 409 E HN -0.041 nan 8.360 nan 0.000 0.458 410 E N 1.510 121.741 120.200 0.052 0.000 2.415 410 E HA -0.117 4.276 4.350 0.073 0.000 0.260 410 E C -0.367 176.259 176.600 0.045 0.000 1.016 410 E CA 0.277 56.703 56.400 0.043 0.000 0.924 410 E CB -0.150 29.572 29.700 0.035 0.000 0.961 410 E HN 0.510 nan 8.360 nan 0.000 0.459 411 N N 2.839 121.562 118.700 0.039 0.000 2.740 411 N HA -0.228 4.556 4.740 0.073 0.000 0.248 411 N C -0.706 174.832 175.510 0.047 0.000 1.062 411 N CA 1.070 54.141 53.050 0.034 0.000 0.704 411 N CB -1.448 37.056 38.487 0.029 0.000 0.968 411 N HN 0.485 nan 8.380 nan 0.000 0.547 412 C N -1.153 118.184 119.300 0.061 0.000 3.228 412 C HA 0.257 4.761 4.460 0.073 0.000 0.290 412 C C 0.657 175.644 174.990 -0.006 0.000 1.301 412 C CA -0.492 58.593 59.018 0.111 0.000 1.703 412 C CB -0.463 27.402 27.740 0.208 0.000 2.141 412 C HN 0.536 nan 8.230 nan 0.000 0.656 413 D N 2.151 122.524 120.400 -0.043 0.000 2.470 413 D HA 0.109 4.793 4.640 0.073 0.000 0.226 413 D C 1.349 177.518 176.300 -0.218 0.000 1.196 413 D CA -0.155 53.772 54.000 -0.122 0.000 0.979 413 D CB -0.115 40.668 40.800 -0.028 0.000 1.059 413 D HN 0.602 nan 8.370 nan 0.000 0.515 414 I N -0.944 119.335 120.570 -0.486 0.000 2.916 414 I HA -0.072 4.142 4.170 0.073 0.000 0.267 414 I C 0.403 176.228 176.117 -0.487 0.000 1.263 414 I CA 0.750 61.726 61.300 -0.540 0.000 1.471 414 I CB -0.319 37.232 38.000 -0.748 0.000 1.089 414 I HN 0.014 nan 8.210 nan 0.000 0.468 415 F N 2.172 122.037 119.950 -0.143 0.000 2.639 415 F HA 0.195 4.764 4.527 0.071 0.000 0.300 415 F C 2.295 178.064 175.800 -0.053 0.000 1.109 415 F CA -0.557 57.370 58.000 -0.122 0.000 1.335 415 F CB -0.716 38.170 39.000 -0.191 0.000 1.014 415 F HN 0.226 nan 8.300 nan 0.000 0.537 416 Q N -0.060 119.786 119.800 0.077 0.000 2.181 416 Q HA -0.191 4.192 4.340 0.073 0.000 0.205 416 Q C 0.714 176.759 176.000 0.075 0.000 0.980 416 Q CA 1.760 57.601 55.803 0.063 0.000 0.862 416 Q CB -0.399 28.358 28.738 0.031 0.000 0.905 416 Q HN 0.237 nan 8.270 nan 0.000 0.429 417 N N 0.064 118.822 118.700 0.097 0.000 2.230 417 N HA 0.173 4.957 4.740 0.073 0.000 0.202 417 N C -0.636 174.950 175.510 0.127 0.000 1.119 417 N CA -0.015 53.095 53.050 0.099 0.000 0.851 417 N CB 0.379 38.923 38.487 0.095 0.000 0.990 417 N HN 0.129 nan 8.380 nan 0.000 0.497 418 L N 1.042 122.351 121.223 0.144 0.000 2.436 418 L HA 0.137 4.521 4.340 0.073 0.000 0.265 418 L C 1.463 178.376 176.870 0.072 0.000 1.168 418 L CA -0.015 54.904 54.840 0.131 0.000 0.815 418 L CB 0.525 42.631 42.059 0.079 0.000 1.109 418 L HN 0.094 nan 8.230 nan 0.000 0.462 419 T N -1.212 113.379 114.554 0.060 0.000 2.788 419 T HA 0.157 4.550 4.350 0.073 0.000 0.287 419 T C 1.108 175.812 174.700 0.006 0.000 1.007 419 T CA -0.451 61.667 62.100 0.031 0.000 1.005 419 T CB 0.733 69.618 68.868 0.029 0.000 1.012 419 T HN 0.522 nan 8.240 nan 0.000 0.530 420 K N 0.898 121.295 120.400 -0.004 0.000 2.063 420 K HA -0.135 4.229 4.320 0.073 0.000 0.208 420 K C 2.188 178.768 176.600 -0.033 0.000 1.048 420 K CA 1.879 58.153 56.287 -0.022 0.000 0.928 420 K CB -0.547 31.941 32.500 -0.019 0.000 0.713 420 K HN 0.681 nan 8.250 nan 0.000 0.442 421 K N 0.650 121.037 120.400 -0.021 0.000 2.032 421 K HA -0.149 4.215 4.320 0.073 0.000 0.209 421 K C 2.093 178.674 176.600 -0.032 0.000 1.048 421 K CA 1.921 58.193 56.287 -0.025 0.000 0.927 421 K CB -0.185 32.309 32.500 -0.010 0.000 0.712 421 K HN 0.359 nan 8.250 nan 0.000 0.441 422 Q N -0.238 119.552 119.800 -0.017 0.000 2.050 422 Q HA -0.105 4.279 4.340 0.073 0.000 0.202 422 Q C 2.303 178.237 176.000 -0.110 0.000 0.980 422 Q CA 1.614 57.401 55.803 -0.027 0.000 0.840 422 Q CB -0.121 28.637 28.738 0.034 0.000 0.898 422 Q HN 0.271 nan 8.270 nan 0.000 0.424 423 R N 0.490 120.920 120.500 -0.118 0.000 2.091 423 R HA -0.163 4.221 4.340 0.073 0.000 0.238 423 R C 2.331 178.527 176.300 -0.174 0.000 1.136 423 R CA 1.450 57.440 56.100 -0.184 0.000 0.959 423 R CB -0.145 30.081 30.300 -0.124 0.000 0.856 423 R HN 0.370 nan 8.270 nan 0.000 0.437 424 Q N -0.326 119.401 119.800 -0.122 0.000 2.079 424 Q HA -0.136 4.248 4.340 0.073 0.000 0.200 424 Q C 2.253 178.186 176.000 -0.111 0.000 0.974 424 Q CA 1.566 57.299 55.803 -0.116 0.000 0.840 424 Q CB -0.108 28.576 28.738 -0.091 0.000 0.898 424 Q HN 0.212 nan 8.270 nan 0.000 0.430 425 S N 0.844 116.487 115.700 -0.095 0.000 2.356 425 S HA -0.151 4.363 4.470 0.073 0.000 0.223 425 S C 1.923 176.487 174.600 -0.061 0.000 1.032 425 S CA 1.007 59.165 58.200 -0.070 0.000 1.005 425 S CB -0.205 62.974 63.200 -0.035 0.000 0.867 425 S HN 0.341 nan 8.310 nan 0.000 0.449 426 L N 1.914 123.061 121.223 -0.127 0.000 2.017 426 L HA 0.008 4.392 4.340 0.073 0.000 0.208 426 L C 2.484 179.300 176.870 -0.089 0.000 1.073 426 L CA 2.106 56.842 54.840 -0.175 0.000 0.745 426 L CB -0.669 41.139 42.059 -0.419 0.000 0.894 426 L HN 0.279 nan 8.230 nan 0.000 0.432 427 R N -0.263 120.164 120.500 -0.122 0.000 2.073 427 R HA -0.236 4.148 4.340 0.073 0.000 0.234 427 R C 2.500 178.813 176.300 0.022 0.000 1.134 427 R CA 2.013 58.072 56.100 -0.069 0.000 0.952 427 R CB -0.281 29.858 30.300 -0.268 0.000 0.850 427 R HN 0.420 nan 8.270 nan 0.000 0.433 428 K N 0.119 120.512 120.400 -0.013 0.000 2.032 428 K HA -0.161 4.203 4.320 0.073 0.000 0.209 428 K C 2.128 178.808 176.600 0.133 0.000 1.048 428 K CA 1.945 58.251 56.287 0.032 0.000 0.927 428 K CB -0.049 32.428 32.500 -0.038 0.000 0.712 428 K HN 0.196 nan 8.250 nan 0.000 0.441 429 M N 0.178 119.871 119.600 0.155 0.000 2.117 429 M HA -0.159 4.365 4.480 0.073 0.000 0.262 429 M C 2.140 178.529 176.300 0.148 0.000 1.065 429 M CA 1.204 56.617 55.300 0.187 0.000 1.114 429 M CB -0.091 32.600 32.600 0.152 0.000 1.361 429 M HN 0.004 nan 8.290 nan 0.000 0.408 430 V N 0.837 120.859 119.914 0.180 0.000 2.295 430 V HA -0.265 3.899 4.120 0.073 0.000 0.246 430 V C 2.211 178.441 176.094 0.227 0.000 1.049 430 V CA 1.778 64.219 62.300 0.235 0.000 1.024 430 V CB -0.561 31.499 31.823 0.395 0.000 0.648 430 V HN 0.417 nan 8.190 nan 0.000 0.447 431 I N 0.101 120.829 120.570 0.263 0.000 2.163 431 I HA -0.252 3.962 4.170 0.073 0.000 0.243 431 I C 2.322 178.520 176.117 0.136 0.000 1.085 431 I CA 1.726 63.151 61.300 0.209 0.000 1.347 431 I CB -0.562 37.541 38.000 0.173 0.000 1.044 431 I HN 0.303 nan 8.210 nan 0.000 0.408 432 D N 0.920 121.398 120.400 0.130 0.000 2.123 432 D HA -0.156 4.528 4.640 0.073 0.000 0.196 432 D C 2.225 178.564 176.300 0.064 0.000 0.992 432 D CA 1.425 55.486 54.000 0.102 0.000 0.833 432 D CB -0.180 40.702 40.800 0.137 0.000 0.954 432 D HN 0.354 nan 8.370 nan 0.000 0.455 433 I N 0.124 120.732 120.570 0.063 0.000 2.193 433 I HA -0.202 4.012 4.170 0.073 0.000 0.240 433 I C 2.391 178.536 176.117 0.046 0.000 1.084 433 I CA 0.582 61.900 61.300 0.031 0.000 1.365 433 I CB -0.122 37.888 38.000 0.016 0.000 1.064 433 I HN -0.119 nan 8.210 nan 0.000 0.410 434 V N 1.035 120.997 119.914 0.079 0.000 2.427 434 V HA -0.229 3.934 4.120 0.073 0.000 0.248 434 V C 2.344 178.498 176.094 0.101 0.000 1.051 434 V CA 1.460 63.823 62.300 0.106 0.000 1.048 434 V CB -0.493 31.402 31.823 0.120 0.000 0.666 434 V HN 0.368 nan 8.190 nan 0.000 0.456 435 L N 0.340 121.608 121.223 0.076 0.000 2.191 435 L HA -0.115 4.269 4.340 0.073 0.000 0.212 435 L C 2.570 179.462 176.870 0.036 0.000 1.103 435 L CA 1.312 56.183 54.840 0.051 0.000 0.769 435 L CB -0.692 41.392 42.059 0.041 0.000 0.908 435 L HN 0.371 nan 8.230 nan 0.000 0.438 436 A N -0.152 122.682 122.820 0.022 0.000 2.172 436 A HA -0.132 4.231 4.320 0.073 0.000 0.216 436 A C 2.261 179.821 177.584 -0.041 0.000 1.154 436 A CA 1.591 53.613 52.037 -0.026 0.000 0.701 436 A CB -0.712 18.261 19.000 -0.045 0.000 0.789 436 A HN 0.517 nan 8.150 nan 0.000 0.465 437 T N -2.538 112.047 114.554 0.052 0.000 3.113 437 T HA -0.005 4.389 4.350 0.073 0.000 0.256 437 T C 0.576 175.374 174.700 0.164 0.000 1.131 437 T CA 0.368 62.551 62.100 0.138 0.000 1.074 437 T CB -0.411 68.595 68.868 0.230 0.000 0.944 437 T HN 0.316 nan 8.240 nan 0.000 0.516 438 D N 1.420 121.884 120.400 0.106 0.000 2.451 438 D HA -0.000 4.684 4.640 0.073 0.000 0.254 438 D C 1.154 177.516 176.300 0.103 0.000 1.204 438 D CA -0.185 53.876 54.000 0.102 0.000 0.896 438 D CB 0.676 41.511 40.800 0.058 0.000 1.136 438 D HN -0.008 nan 8.370 nan 0.000 0.499 439 M N 2.749 122.441 119.600 0.152 0.000 2.358 439 M HA -0.163 4.361 4.480 0.073 0.000 0.264 439 M C 2.062 178.452 176.300 0.150 0.000 1.064 439 M CA 0.838 56.249 55.300 0.185 0.000 1.093 439 M CB -1.101 31.612 32.600 0.187 0.000 1.401 439 M HN 0.545 nan 8.290 nan 0.000 0.440 440 S N -0.262 115.499 115.700 0.102 0.000 2.442 440 S HA -0.102 4.412 4.470 0.073 0.000 0.236 440 S C 1.537 176.180 174.600 0.073 0.000 1.007 440 S CA 0.787 59.036 58.200 0.082 0.000 0.965 440 S CB -0.185 63.048 63.200 0.055 0.000 0.773 440 S HN 0.316 nan 8.310 nan 0.000 0.504 441 K N 0.564 120.995 120.400 0.052 0.000 2.444 441 K HA 0.135 4.498 4.320 0.073 0.000 0.193 441 K C 1.478 178.068 176.600 -0.016 0.000 1.024 441 K CA 0.626 56.915 56.287 0.004 0.000 1.077 441 K CB -0.585 31.892 32.500 -0.038 0.000 0.833 441 K HN 0.725 nan 8.250 nan 0.000 0.517 442 H N 1.443 120.490 119.070 -0.039 0.000 2.319 442 H HA -0.054 4.545 4.556 0.072 0.000 0.299 442 H C 1.833 177.186 175.328 0.041 0.000 1.092 442 H CA 1.950 57.996 56.048 -0.003 0.000 1.302 442 H CB 0.196 30.067 29.762 0.181 0.000 1.373 442 H HN -0.103 nan 8.280 nan 0.000 0.497 443 M N 0.474 120.082 119.600 0.014 0.000 2.117 443 M HA -0.154 4.369 4.480 0.073 0.000 0.262 443 M C 1.792 178.043 176.300 -0.082 0.000 1.065 443 M CA 1.185 56.462 55.300 -0.038 0.000 1.114 443 M CB -0.873 31.776 32.600 0.083 0.000 1.361 443 M HN 0.405 nan 8.290 nan 0.000 0.408 444 N N 0.517 119.186 118.700 -0.053 0.000 2.142 444 N HA -0.037 4.747 4.740 0.073 0.000 0.186 444 N C 1.946 177.409 175.510 -0.077 0.000 1.023 444 N CA 0.939 53.959 53.050 -0.049 0.000 0.852 444 N CB -0.435 38.036 38.487 -0.026 0.000 0.998 444 N HN 0.340 nan 8.380 nan 0.000 0.424 445 L N 0.261 121.411 121.223 -0.122 0.000 2.012 445 L HA -0.165 4.218 4.340 0.073 0.000 0.210 445 L C 2.208 179.009 176.870 -0.115 0.000 1.073 445 L CA 0.851 55.614 54.840 -0.128 0.000 0.748 445 L CB -0.352 41.584 42.059 -0.205 0.000 0.891 445 L HN 0.164 nan 8.230 nan 0.000 0.431 446 L N 0.029 121.137 121.223 -0.192 0.000 2.046 446 L HA -0.140 4.244 4.340 0.073 0.000 0.208 446 L C 2.593 179.417 176.870 -0.076 0.000 1.077 446 L CA 2.069 56.816 54.840 -0.155 0.000 0.747 446 L CB -0.839 41.061 42.059 -0.266 0.000 0.896 446 L HN 0.151 nan 8.230 nan 0.000 0.432 447 A N -0.769 122.010 122.820 -0.068 0.000 1.902 447 A HA -0.220 4.144 4.320 0.073 0.000 0.217 447 A C 1.991 179.559 177.584 -0.027 0.000 1.181 447 A CA 1.842 53.859 52.037 -0.034 0.000 0.623 447 A CB -0.839 18.148 19.000 -0.023 0.000 0.818 447 A HN 0.531 nan 8.150 nan 0.000 0.443 448 D N -0.394 119.987 120.400 -0.031 0.000 2.104 448 D HA -0.148 4.536 4.640 0.073 0.000 0.194 448 D C 1.837 178.125 176.300 -0.019 0.000 0.994 448 D CA 1.350 55.336 54.000 -0.023 0.000 0.830 448 D CB -0.497 40.289 40.800 -0.024 0.000 0.959 448 D HN 0.323 nan 8.370 nan 0.000 0.452 449 L N 1.248 122.462 121.223 -0.016 0.000 2.046 449 L HA -0.161 4.222 4.340 0.073 0.000 0.208 449 L C 1.964 178.822 176.870 -0.020 0.000 1.077 449 L CA 1.780 56.617 54.840 -0.005 0.000 0.747 449 L CB -0.295 41.778 42.059 0.023 0.000 0.896 449 L HN -0.097 nan 8.230 nan 0.000 0.432 450 K N -1.503 118.885 120.400 -0.020 0.000 2.057 450 K HA -0.129 4.235 4.320 0.073 0.000 0.207 450 K C 1.888 178.472 176.600 -0.025 0.000 1.049 450 K CA 1.796 58.070 56.287 -0.022 0.000 0.931 450 K CB -0.394 32.097 32.500 -0.014 0.000 0.714 450 K HN 0.374 nan 8.250 nan 0.000 0.440 451 T N 1.818 116.358 114.554 -0.022 0.000 2.746 451 T HA -0.189 4.205 4.350 0.073 0.000 0.267 451 T C 1.764 176.446 174.700 -0.029 0.000 1.039 451 T CA 1.527 63.614 62.100 -0.022 0.000 1.142 451 T CB -0.130 68.728 68.868 -0.017 0.000 0.866 451 T HN 0.277 nan 8.240 nan 0.000 0.444 452 M N 0.880 120.461 119.600 -0.032 0.000 2.117 452 M HA -0.101 4.423 4.480 0.073 0.000 0.262 452 M C 2.136 178.401 176.300 -0.057 0.000 1.065 452 M CA 1.518 56.792 55.300 -0.043 0.000 1.114 452 M CB -0.335 32.239 32.600 -0.043 0.000 1.361 452 M HN 0.049 nan 8.290 nan 0.000 0.408 453 V N 0.898 120.775 119.914 -0.062 0.000 2.343 453 V HA -0.278 3.886 4.120 0.073 0.000 0.247 453 V C 2.048 178.105 176.094 -0.061 0.000 1.051 453 V CA 2.283 64.538 62.300 -0.075 0.000 1.036 453 V CB -0.859 30.919 31.823 -0.075 0.000 0.654 453 V HN 0.557 nan 8.190 nan 0.000 0.451 454 E N 0.171 120.343 120.200 -0.047 0.000 2.153 454 E HA -0.167 4.227 4.350 0.073 0.000 0.194 454 E C 1.705 178.282 176.600 -0.038 0.000 0.988 454 E CA 1.688 58.065 56.400 -0.039 0.000 0.811 454 E CB -0.134 29.549 29.700 -0.029 0.000 0.746 454 E HN 0.772 nan 8.360 nan 0.000 0.466 455 T N -1.369 113.162 114.554 -0.039 0.000 3.248 455 T HA 0.178 4.572 4.350 0.073 0.000 0.271 455 T C 0.143 174.816 174.700 -0.045 0.000 1.005 455 T CA -0.585 61.493 62.100 -0.037 0.000 0.902 455 T CB 0.087 68.937 68.868 -0.030 0.000 1.102 455 T HN -0.113 nan 8.240 nan 0.000 0.548 456 K N 1.919 122.285 120.400 -0.055 0.000 2.451 456 K HA 0.153 4.516 4.320 0.073 0.000 0.280 456 K C -0.531 176.033 176.600 -0.060 0.000 1.020 456 K CA 0.171 56.417 56.287 -0.067 0.000 1.008 456 K CB 0.396 32.848 32.500 -0.080 0.000 0.917 456 K HN 0.294 nan 8.250 nan 0.000 0.478 457 K N 2.802 123.163 120.400 -0.064 0.000 2.316 457 K HA 0.363 4.726 4.320 0.073 0.000 0.251 457 K C -1.116 175.443 176.600 -0.067 0.000 0.934 457 K CA -1.028 55.224 56.287 -0.058 0.000 0.802 457 K CB 2.140 34.609 32.500 -0.051 0.000 1.171 457 K HN 0.468 nan 8.250 nan 0.000 0.426 458 V N -1.375 118.503 119.914 -0.060 0.000 2.769 458 V HA 0.576 4.740 4.120 0.073 0.000 0.312 458 V C 0.209 176.270 176.094 -0.056 0.000 1.061 458 V CA -0.851 61.411 62.300 -0.064 0.000 0.931 458 V CB 1.395 33.182 31.823 -0.059 0.000 1.010 458 V HN 0.937 nan 8.190 nan 0.000 0.433 459 T N 0.428 114.946 114.554 -0.060 0.000 2.698 459 T HA 0.219 4.613 4.350 0.073 0.000 0.295 459 T C 1.503 176.177 174.700 -0.042 0.000 1.007 459 T CA 0.359 62.428 62.100 -0.051 0.000 0.980 459 T CB 0.777 69.611 68.868 -0.057 0.000 1.036 459 T HN 1.642 nan 8.240 nan 0.000 0.526 460 S N -0.403 115.276 115.700 -0.036 0.000 2.442 460 S HA -0.092 4.422 4.470 0.073 0.000 0.236 460 S C 1.984 176.566 174.600 -0.031 0.000 1.007 460 S CA 0.981 59.163 58.200 -0.030 0.000 0.965 460 S CB -0.887 62.297 63.200 -0.026 0.000 0.773 460 S HN 0.618 nan 8.310 nan 0.000 0.504 461 S N 0.411 116.089 115.700 -0.035 0.000 2.603 461 S HA 0.384 4.898 4.470 0.073 0.000 0.220 461 S C 1.401 175.977 174.600 -0.039 0.000 0.967 461 S CA 0.489 58.667 58.200 -0.036 0.000 0.920 461 S CB -0.488 62.689 63.200 -0.039 0.000 0.773 461 S HN 1.105 nan 8.310 nan 0.000 0.529 462 G N 1.112 109.887 108.800 -0.042 0.000 2.143 462 G HA2 -0.244 3.760 3.960 0.073 0.000 0.248 462 G HA3 -0.244 3.760 3.960 0.073 0.000 0.248 462 G C 0.183 175.049 174.900 -0.057 0.000 0.991 462 G CA 0.416 45.489 45.100 -0.045 0.000 0.689 462 G HN 0.948 nan 8.290 nan 0.000 0.522 463 V N -2.567 117.307 119.914 -0.067 0.000 2.881 463 V HA 0.881 5.045 4.120 0.073 0.000 0.316 463 V C 0.852 176.883 176.094 -0.104 0.000 1.070 463 V CA -1.571 60.678 62.300 -0.086 0.000 0.976 463 V CB 1.919 33.688 31.823 -0.090 0.000 1.038 463 V HN 0.775 nan 8.190 nan 0.000 0.446 464 L N 2.606 123.751 121.223 -0.130 0.000 2.540 464 L HA 0.270 4.654 4.340 0.073 0.000 0.276 464 L C -0.134 176.648 176.870 -0.146 0.000 1.212 464 L CA 0.358 55.112 54.840 -0.143 0.000 0.893 464 L CB 0.479 42.435 42.059 -0.172 0.000 1.138 464 L HN 0.802 nan 8.230 nan 0.000 0.491 465 L N 6.857 128.011 121.223 -0.116 0.000 2.260 465 L HA 0.454 4.837 4.340 0.073 0.000 0.289 465 L C -1.043 175.766 176.870 -0.101 0.000 1.057 465 L CA 0.235 55.013 54.840 -0.102 0.000 0.811 465 L CB 0.343 42.358 42.059 -0.074 0.000 1.184 465 L HN 0.511 nan 8.230 nan 0.000 0.429 466 L N 5.568 126.723 121.223 -0.113 0.000 2.372 466 L HA 0.392 4.776 4.340 0.073 0.000 0.273 466 L C 0.194 177.031 176.870 -0.055 0.000 0.989 466 L CA -0.473 54.315 54.840 -0.087 0.000 0.841 466 L CB 1.583 43.570 42.059 -0.120 0.000 1.225 466 L HN 0.487 nan 8.230 nan 0.000 0.414 467 D N 1.580 121.962 120.400 -0.029 0.000 2.305 467 D HA 0.013 4.696 4.640 0.073 0.000 0.206 467 D C 0.053 176.361 176.300 0.014 0.000 0.974 467 D CA 0.844 54.837 54.000 -0.012 0.000 0.871 467 D CB 0.443 41.238 40.800 -0.010 0.000 0.947 467 D HN 0.717 nan 8.370 nan 0.000 0.516 468 N N -2.418 116.298 118.700 0.028 0.000 2.610 468 N HA 0.051 4.835 4.740 0.073 0.000 0.264 468 N C 0.112 175.680 175.510 0.096 0.000 1.348 468 N CA -0.784 52.306 53.050 0.067 0.000 0.819 468 N CB 0.544 39.066 38.487 0.058 0.000 1.521 468 N HN -0.274 nan 8.380 nan 0.000 0.497 469 Y N 0.548 120.867 120.300 0.031 0.000 2.207 469 Y HA -0.200 4.393 4.550 0.072 0.000 0.287 469 Y C 2.419 178.347 175.900 0.046 0.000 1.156 469 Y CA 2.364 60.489 58.100 0.043 0.000 1.182 469 Y CB -0.317 38.162 38.460 0.032 0.000 0.979 469 Y HN 0.709 nan 8.280 nan 0.000 0.521 470 S N -0.380 115.357 115.700 0.062 0.000 2.368 470 S HA -0.189 4.324 4.470 0.073 0.000 0.225 470 S C 1.761 176.318 174.600 -0.072 0.000 1.030 470 S CA 1.811 60.008 58.200 -0.006 0.000 0.999 470 S CB -0.475 62.760 63.200 0.059 0.000 0.844 470 S HN 0.593 nan 8.310 nan 0.000 0.459 471 D N 0.788 121.165 120.400 -0.037 0.000 2.117 471 D HA -0.000 4.684 4.640 0.073 0.000 0.198 471 D C 2.341 178.626 176.300 -0.026 0.000 0.982 471 D CA 0.881 54.864 54.000 -0.029 0.000 0.828 471 D CB -0.294 40.495 40.800 -0.018 0.000 0.967 471 D HN 0.413 nan 8.370 nan 0.000 0.464 472 R N 0.038 120.516 120.500 -0.037 0.000 2.073 472 R HA -0.097 4.287 4.340 0.073 0.000 0.234 472 R C 2.275 178.558 176.300 -0.029 0.000 1.134 472 R CA 0.721 56.855 56.100 0.057 0.000 0.952 472 R CB -0.354 29.991 30.300 0.075 0.000 0.850 472 R HN 0.128 nan 8.270 nan 0.000 0.433 473 I N 1.368 121.744 120.570 -0.322 0.000 2.394 473 I HA -0.219 3.995 4.170 0.073 0.000 0.251 473 I C 2.024 178.053 176.117 -0.146 0.000 1.136 473 I CA 1.472 62.567 61.300 -0.342 0.000 1.425 473 I CB -0.148 37.455 38.000 -0.662 0.000 1.079 473 I HN 0.159 nan 8.210 nan 0.000 0.425 474 Q N -0.637 119.104 119.800 -0.098 0.000 2.096 474 Q HA -0.188 4.196 4.340 0.073 0.000 0.204 474 Q C 2.297 178.316 176.000 0.031 0.000 0.982 474 Q CA 2.092 57.877 55.803 -0.030 0.000 0.850 474 Q CB -0.203 28.524 28.738 -0.019 0.000 0.901 474 Q HN 0.413 nan 8.270 nan 0.000 0.422 475 V N 1.024 120.987 119.914 0.080 0.000 2.295 475 V HA -0.264 3.900 4.120 0.073 0.000 0.246 475 V C 2.186 178.384 176.094 0.173 0.000 1.049 475 V CA 1.550 63.972 62.300 0.203 0.000 1.024 475 V CB -0.491 31.512 31.823 0.301 0.000 0.648 475 V HN 0.347 nan 8.190 nan 0.000 0.447 476 L N -0.701 120.527 121.223 0.008 0.000 2.056 476 L HA -0.221 4.163 4.340 0.073 0.000 0.207 476 L C 2.681 179.501 176.870 -0.084 0.000 1.078 476 L CA 1.543 56.304 54.840 -0.131 0.000 0.749 476 L CB -0.626 41.276 42.059 -0.261 0.000 0.901 476 L HN 0.366 nan 8.230 nan 0.000 0.433 477 Q N -0.142 119.626 119.800 -0.052 0.000 2.030 477 Q HA -0.208 4.176 4.340 0.073 0.000 0.204 477 Q C 2.086 178.068 176.000 -0.029 0.000 0.986 477 Q CA 1.583 57.361 55.803 -0.042 0.000 0.843 477 Q CB -0.176 28.538 28.738 -0.040 0.000 0.904 477 Q HN 0.486 nan 8.270 nan 0.000 0.420 478 N N 0.324 119.027 118.700 0.004 0.000 2.223 478 N HA -0.152 4.632 4.740 0.073 0.000 0.185 478 N C 1.705 177.085 175.510 -0.216 0.000 1.016 478 N CA 1.007 54.064 53.050 0.011 0.000 0.863 478 N CB -0.142 38.424 38.487 0.131 0.000 0.983 478 N HN 0.301 nan 8.380 nan 0.000 0.429 479 M N 0.731 120.170 119.600 -0.268 0.000 2.067 479 M HA -0.132 4.391 4.480 0.073 0.000 0.260 479 M C 1.806 177.857 176.300 -0.416 0.000 1.069 479 M CA 1.412 56.349 55.300 -0.605 0.000 1.117 479 M CB 0.003 32.435 32.600 -0.280 0.000 1.334 479 M HN -0.142 nan 8.290 nan 0.000 0.407 480 V N -0.059 119.718 119.914 -0.228 0.000 2.407 480 V HA -0.280 3.884 4.120 0.073 0.000 0.248 480 V C 2.369 178.373 176.094 -0.150 0.000 1.055 480 V CA 2.285 64.472 62.300 -0.188 0.000 1.049 480 V CB -1.348 30.385 31.823 -0.150 0.000 0.662 480 V HN 0.609 nan 8.190 nan 0.000 0.455 481 H N -0.209 118.740 119.070 -0.201 0.000 2.353 481 H HA -0.186 4.413 4.556 0.072 0.000 0.300 481 H C 2.270 177.493 175.328 -0.175 0.000 1.090 481 H CA 2.209 58.178 56.048 -0.132 0.000 1.327 481 H CB -0.640 29.074 29.762 -0.079 0.000 1.383 481 H HN 0.412 nan 8.280 nan 0.000 0.508 482 C N 0.449 119.489 119.300 -0.434 0.000 2.413 482 C HA -0.083 4.421 4.460 0.073 0.000 0.276 482 C C 3.127 178.017 174.990 -0.168 0.000 1.248 482 C CA 1.106 59.732 59.018 -0.654 0.000 1.742 482 C CB -1.415 25.486 27.740 -1.397 0.000 2.017 482 C HN 0.783 nan 8.230 nan 0.000 0.481 483 A N 0.290 123.019 122.820 -0.151 0.000 1.902 483 A HA -0.244 4.119 4.320 0.073 0.000 0.217 483 A C 1.895 179.437 177.584 -0.070 0.000 1.181 483 A CA 2.325 54.349 52.037 -0.021 0.000 0.623 483 A CB -0.753 18.180 19.000 -0.111 0.000 0.818 483 A HN 0.549 nan 8.150 nan 0.000 0.443 484 D N -0.208 120.127 120.400 -0.108 0.000 2.123 484 D HA -0.087 4.596 4.640 0.073 0.000 0.196 484 D C 1.149 177.501 176.300 0.087 0.000 0.992 484 D CA 0.964 54.964 54.000 -0.000 0.000 0.833 484 D CB -0.143 40.686 40.800 0.049 0.000 0.954 484 D HN 0.395 nan 8.370 nan 0.000 0.455 485 L N 0.432 121.672 121.223 0.029 0.000 2.978 485 L HA 0.173 4.557 4.340 0.073 0.000 0.239 485 L C 1.385 178.394 176.870 0.233 0.000 1.293 485 L CA -0.050 54.850 54.840 0.101 0.000 1.085 485 L CB 0.140 42.168 42.059 -0.052 0.000 1.432 485 L HN 0.007 nan 8.230 nan 0.000 0.512 486 S N -3.149 112.659 115.700 0.180 0.000 2.524 486 S HA -0.013 4.501 4.470 0.073 0.000 0.216 486 S C 1.250 175.805 174.600 -0.075 0.000 0.987 486 S CA -0.102 58.211 58.200 0.188 0.000 0.909 486 S CB -0.215 63.123 63.200 0.231 0.000 0.781 486 S HN 0.510 nan 8.310 nan 0.000 0.521 487 N N 3.045 121.680 118.700 -0.107 0.000 2.061 487 N HA -0.074 4.709 4.740 0.073 0.000 0.193 487 N C -1.312 174.016 175.510 -0.302 0.000 1.030 487 N CA 1.608 54.591 53.050 -0.111 0.000 0.856 487 N CB -0.939 37.570 38.487 0.036 0.000 1.023 487 N HN 0.428 nan 8.380 nan 0.000 0.424 488 P HA -0.060 nan 4.420 nan 0.000 0.230 488 P C 0.950 177.914 177.300 -0.559 0.000 1.158 488 P CA 1.178 63.534 63.100 -1.240 0.000 0.769 488 P CB -0.068 31.178 31.700 -0.756 0.000 0.807 489 T N -5.155 109.184 114.554 -0.358 0.000 3.086 489 T HA 0.150 4.543 4.350 0.073 0.000 0.250 489 T C 0.851 175.569 174.700 0.030 0.000 1.074 489 T CA -0.056 61.897 62.100 -0.245 0.000 0.988 489 T CB -0.225 68.316 68.868 -0.545 0.000 0.988 489 T HN -0.157 nan 8.240 nan 0.000 0.530 490 K N 2.051 122.443 120.400 -0.012 0.000 2.109 490 K HA 0.462 4.825 4.320 0.073 0.000 0.243 490 K C -2.781 173.875 176.600 0.094 0.000 1.006 490 K CA -2.753 53.548 56.287 0.024 0.000 0.917 490 K CB 0.273 32.762 32.500 -0.019 0.000 1.081 490 K HN 0.025 nan 8.250 nan 0.000 0.468 491 P HA -0.103 nan 4.420 nan 0.000 0.264 491 P C 0.909 178.262 177.300 0.088 0.000 1.179 491 P CA 0.035 63.182 63.100 0.079 0.000 0.763 491 P CB 0.362 32.105 31.700 0.071 0.000 0.806 492 L N 3.444 124.681 121.223 0.024 0.000 2.081 492 L HA -0.241 4.143 4.340 0.073 0.000 0.212 492 L C 2.212 179.014 176.870 -0.114 0.000 1.080 492 L CA 1.913 56.721 54.840 -0.053 0.000 0.754 492 L CB -1.136 40.751 42.059 -0.288 0.000 0.893 492 L HN 0.459 nan 8.230 nan 0.000 0.433 493 Q N -0.554 119.176 119.800 -0.117 0.000 2.170 493 Q HA -0.199 4.185 4.340 0.073 0.000 0.203 493 Q C 2.130 178.086 176.000 -0.072 0.000 0.976 493 Q CA 1.976 57.696 55.803 -0.138 0.000 0.858 493 Q CB -0.269 28.395 28.738 -0.123 0.000 0.907 493 Q HN 0.646 nan 8.270 nan 0.000 0.433 494 L N -0.242 121.009 121.223 0.048 0.000 2.068 494 L HA -0.136 4.248 4.340 0.073 0.000 0.204 494 L C 2.628 179.651 176.870 0.255 0.000 1.076 494 L CA 1.161 56.085 54.840 0.141 0.000 0.753 494 L CB -0.850 41.347 42.059 0.230 0.000 0.910 494 L HN 0.190 nan 8.230 nan 0.000 0.439 495 Y N 1.565 121.984 120.300 0.198 0.000 2.114 495 Y HA -0.282 4.311 4.550 0.072 0.000 0.282 495 Y C 2.726 178.769 175.900 0.239 0.000 1.165 495 Y CA 1.507 59.789 58.100 0.303 0.000 1.148 495 Y CB -0.471 38.130 38.460 0.236 0.000 0.972 495 Y HN 0.051 nan 8.280 nan 0.000 0.504 496 R N -0.121 120.394 120.500 0.025 0.000 2.081 496 R HA -0.200 4.184 4.340 0.073 0.000 0.235 496 R C 2.280 178.537 176.300 -0.072 0.000 1.131 496 R CA 1.775 57.813 56.100 -0.103 0.000 0.960 496 R CB -0.401 29.749 30.300 -0.250 0.000 0.856 496 R HN 0.555 nan 8.270 nan 0.000 0.436 497 Q N -0.640 119.056 119.800 -0.172 0.000 2.084 497 Q HA -0.199 4.185 4.340 0.073 0.000 0.202 497 Q C 1.921 177.798 176.000 -0.206 0.000 0.978 497 Q CA 1.696 57.281 55.803 -0.365 0.000 0.844 497 Q CB -0.177 28.073 28.738 -0.813 0.000 0.898 497 Q HN 0.476 nan 8.270 nan 0.000 0.426 498 W N 0.341 121.730 121.300 0.148 0.000 2.363 498 W HA -0.155 4.547 4.660 0.070 0.000 0.296 498 W C 2.438 179.034 176.519 0.127 0.000 1.212 498 W CA 1.044 58.541 57.345 0.254 0.000 1.260 498 W CB -0.210 29.474 29.460 0.374 0.000 1.131 498 W HN 0.096 nan 8.180 nan 0.000 0.530 499 T N -0.043 114.677 114.554 0.276 0.000 2.746 499 T HA -0.198 4.196 4.350 0.073 0.000 0.267 499 T C 1.053 175.719 174.700 -0.056 0.000 1.039 499 T CA 1.733 63.864 62.100 0.051 0.000 1.142 499 T CB -0.506 68.363 68.868 0.002 0.000 0.866 499 T HN 0.021 nan 8.240 nan 0.000 0.444 500 D N 0.861 121.242 120.400 -0.031 0.000 2.149 500 D HA -0.041 4.643 4.640 0.073 0.000 0.198 500 D C 2.392 178.637 176.300 -0.092 0.000 0.990 500 D CA 0.976 54.932 54.000 -0.073 0.000 0.839 500 D CB -0.185 40.563 40.800 -0.087 0.000 0.948 500 D HN 0.323 nan 8.370 nan 0.000 0.460 501 R N -0.227 120.257 120.500 -0.026 0.000 2.062 501 R HA -0.040 4.343 4.340 0.073 0.000 0.229 501 R C 2.258 178.516 176.300 -0.070 0.000 1.128 501 R CA 0.479 56.593 56.100 0.024 0.000 0.960 501 R CB -0.311 30.102 30.300 0.190 0.000 0.855 501 R HN 0.112 nan 8.270 nan 0.000 0.432 502 I N 0.632 121.080 120.570 -0.203 0.000 2.286 502 I HA -0.225 3.989 4.170 0.073 0.000 0.248 502 I C 1.787 177.401 176.117 -0.839 0.000 1.115 502 I CA 1.502 62.361 61.300 -0.735 0.000 1.392 502 I CB -0.052 37.200 38.000 -1.248 0.000 1.065 502 I HN 0.119 nan 8.210 nan 0.000 0.418 503 M N -0.237 118.984 119.600 -0.632 0.000 2.159 503 M HA -0.193 4.330 4.480 0.073 0.000 0.263 503 M C 2.208 178.098 176.300 -0.683 0.000 1.063 503 M CA 1.444 56.277 55.300 -0.777 0.000 1.110 503 M CB -1.489 30.715 32.600 -0.659 0.000 1.374 503 M HN 0.372 nan 8.290 nan 0.000 0.411 504 E N 0.206 120.217 120.200 -0.314 0.000 2.058 504 E HA -0.251 4.143 4.350 0.073 0.000 0.194 504 E C 1.991 178.564 176.600 -0.044 0.000 0.997 504 E CA 1.594 57.937 56.400 -0.095 0.000 0.801 504 E CB 0.003 29.681 29.700 -0.037 0.000 0.746 504 E HN 0.597 nan 8.360 nan 0.000 0.450 505 E N -0.704 119.441 120.200 -0.092 0.000 2.051 505 E HA -0.187 4.207 4.350 0.073 0.000 0.192 505 E C 1.892 178.569 176.600 0.130 0.000 0.991 505 E CA 1.084 57.490 56.400 0.009 0.000 0.799 505 E CB -0.116 29.576 29.700 -0.013 0.000 0.748 505 E HN 0.235 nan 8.360 nan 0.000 0.449 506 F N 0.189 120.041 119.950 -0.165 0.000 2.095 506 F HA -0.175 4.394 4.527 0.069 0.000 0.298 506 F C 2.165 177.971 175.800 0.010 0.000 1.104 506 F CA 0.891 58.806 58.000 -0.141 0.000 1.232 506 F CB -1.030 37.808 39.000 -0.269 0.000 0.987 506 F HN 0.125 nan 8.300 nan 0.000 0.475 507 F N 0.093 120.121 119.950 0.130 0.000 2.171 507 F HA -0.112 4.459 4.527 0.072 0.000 0.300 507 F C 2.527 178.331 175.800 0.007 0.000 1.090 507 F CA 0.803 58.822 58.000 0.032 0.000 1.293 507 F CB -1.321 37.674 39.000 -0.007 0.000 1.013 507 F HN -0.069 nan 8.300 nan 0.000 0.486 508 R N 0.193 120.811 120.500 0.196 0.000 2.081 508 R HA -0.224 4.160 4.340 0.073 0.000 0.235 508 R C 2.270 178.594 176.300 0.041 0.000 1.131 508 R CA 1.689 57.847 56.100 0.097 0.000 0.960 508 R CB -0.514 29.828 30.300 0.070 0.000 0.856 508 R HN 0.380 nan 8.270 nan 0.000 0.436 509 Q N -0.473 119.337 119.800 0.016 0.000 2.061 509 Q HA -0.152 4.231 4.340 0.073 0.000 0.204 509 Q C 1.901 177.893 176.000 -0.014 0.000 0.984 509 Q CA 2.043 57.784 55.803 -0.104 0.000 0.846 509 Q CB -0.355 28.308 28.738 -0.126 0.000 0.902 509 Q HN 0.423 nan 8.270 nan 0.000 0.421 510 G N 0.400 109.237 108.800 0.062 0.000 2.418 510 G HA2 -0.277 3.727 3.960 0.073 0.000 0.217 510 G HA3 -0.277 3.727 3.960 0.073 0.000 0.217 510 G C 0.924 175.865 174.900 0.068 0.000 1.158 510 G CA 1.020 46.167 45.100 0.078 0.000 0.771 510 G HN 0.404 nan 8.290 nan 0.000 0.545 511 D N 0.412 120.847 120.400 0.058 0.000 2.149 511 D HA -0.057 4.627 4.640 0.073 0.000 0.198 511 D C 2.693 179.039 176.300 0.075 0.000 0.990 511 D CA 0.654 54.685 54.000 0.052 0.000 0.839 511 D CB -0.193 40.633 40.800 0.042 0.000 0.948 511 D HN 0.290 nan 8.370 nan 0.000 0.460 512 R N 0.499 121.048 120.500 0.081 0.000 2.075 512 R HA -0.040 4.344 4.340 0.073 0.000 0.232 512 R C 2.244 178.679 176.300 0.224 0.000 1.126 512 R CA 0.879 57.061 56.100 0.138 0.000 0.963 512 R CB -0.127 30.229 30.300 0.093 0.000 0.858 512 R HN 0.300 nan 8.270 nan 0.000 0.435 513 E N 0.365 120.710 120.200 0.241 0.000 2.058 513 E HA -0.222 4.172 4.350 0.073 0.000 0.194 513 E C 2.111 178.787 176.600 0.125 0.000 0.997 513 E CA 1.055 57.592 56.400 0.228 0.000 0.801 513 E CB -0.088 29.732 29.700 0.199 0.000 0.746 513 E HN 0.203 nan 8.360 nan 0.000 0.450 514 R N 1.201 121.761 120.500 0.100 0.000 2.080 514 R HA -0.208 4.175 4.340 0.073 0.000 0.236 514 R C 2.345 178.685 176.300 0.067 0.000 1.137 514 R CA 2.003 58.148 56.100 0.075 0.000 0.943 514 R CB -0.180 30.165 30.300 0.075 0.000 0.846 514 R HN 0.291 nan 8.270 nan 0.000 0.431 515 E N -0.142 120.102 120.200 0.075 0.000 2.268 515 E HA -0.200 4.193 4.350 0.073 0.000 0.195 515 E C 1.533 178.167 176.600 0.057 0.000 0.995 515 E CA 0.942 57.379 56.400 0.062 0.000 0.836 515 E CB -0.078 29.661 29.700 0.065 0.000 0.763 515 E HN 0.331 nan 8.360 nan 0.000 0.491 516 R N -0.031 120.510 120.500 0.068 0.000 2.317 516 R HA 0.127 4.510 4.340 0.073 0.000 0.208 516 R C 0.899 177.213 176.300 0.023 0.000 0.914 516 R CA 0.451 56.578 56.100 0.044 0.000 1.060 516 R CB 0.481 30.810 30.300 0.048 0.000 1.015 516 R HN 0.361 nan 8.270 nan 0.000 0.498 517 G N 1.480 110.299 108.800 0.030 0.000 2.176 517 G HA2 -0.305 3.698 3.960 0.073 0.000 0.252 517 G HA3 -0.305 3.698 3.960 0.073 0.000 0.252 517 G C 0.054 174.962 174.900 0.013 0.000 1.024 517 G CA 0.195 45.307 45.100 0.019 0.000 0.755 517 G HN 0.173 nan 8.290 nan 0.000 0.507 518 M N -0.200 119.415 119.600 0.024 0.000 2.444 518 M HA 0.399 4.922 4.480 0.073 0.000 0.319 518 M C 0.684 177.003 176.300 0.031 0.000 1.183 518 M CA -0.616 54.695 55.300 0.018 0.000 1.032 518 M CB 1.102 33.715 32.600 0.021 0.000 1.569 518 M HN 0.261 nan 8.290 nan 0.000 0.468 519 E N 1.798 122.011 120.200 0.022 0.000 2.465 519 E HA 0.082 4.475 4.350 0.073 0.000 0.260 519 E C -1.102 175.522 176.600 0.041 0.000 0.980 519 E CA -0.087 56.327 56.400 0.025 0.000 0.927 519 E CB 0.515 30.223 29.700 0.014 0.000 0.934 519 E HN 0.432 nan 8.360 nan 0.000 0.459 520 I N 3.847 124.441 120.570 0.039 0.000 2.471 520 I HA -0.005 4.208 4.170 0.073 0.000 0.286 520 I C 0.577 176.707 176.117 0.022 0.000 1.079 520 I CA -0.172 61.154 61.300 0.044 0.000 1.398 520 I CB 1.134 39.160 38.000 0.044 0.000 1.403 520 I HN 0.448 nan 8.210 nan 0.000 0.530 521 S N 7.484 123.191 115.700 0.010 0.000 2.584 521 S HA 0.162 4.676 4.470 0.073 0.000 0.270 521 S C -2.143 172.416 174.600 -0.068 0.000 1.346 521 S CA -0.837 57.341 58.200 -0.037 0.000 1.018 521 S CB 0.225 63.381 63.200 -0.073 0.000 0.899 521 S HN 0.416 nan 8.310 nan 0.000 0.542 522 P HA 0.125 nan 4.420 nan 0.000 0.265 522 P C 0.269 177.491 177.300 -0.129 0.000 1.193 522 P CA 0.410 63.463 63.100 -0.079 0.000 0.765 522 P CB 0.065 31.720 31.700 -0.076 0.000 0.823 523 M N -0.501 119.080 119.600 -0.033 0.000 2.961 523 M HA -0.236 4.287 4.480 0.073 0.000 0.198 523 M C 0.283 176.664 176.300 0.134 0.000 0.610 523 M CA 0.848 56.168 55.300 0.035 0.000 0.755 523 M CB -2.766 29.827 32.600 -0.012 0.000 2.707 523 M HN 0.311 nan 8.290 nan 0.000 0.299 524 C N 0.192 119.545 119.300 0.089 0.000 3.038 524 C HA 0.220 4.724 4.460 0.073 0.000 0.279 524 C C 0.909 176.057 174.990 0.264 0.000 1.276 524 C CA -0.137 59.002 59.018 0.201 0.000 1.697 524 C CB -0.418 27.335 27.740 0.022 0.000 2.032 524 C HN 0.455 nan 8.230 nan 0.000 0.636 525 D N 1.648 122.142 120.400 0.156 0.000 2.428 525 D HA 0.100 4.784 4.640 0.073 0.000 0.221 525 D C 1.326 177.466 176.300 -0.267 0.000 1.123 525 D CA -0.034 53.954 54.000 -0.020 0.000 0.869 525 D CB 0.708 41.513 40.800 0.010 0.000 1.032 525 D HN 0.484 nan 8.370 nan 0.000 0.506 526 K N 3.139 123.106 120.400 -0.721 0.000 2.280 526 K HA -0.162 4.202 4.320 0.073 0.000 0.202 526 K C 0.674 176.859 176.600 -0.690 0.000 1.047 526 K CA 1.009 56.523 56.287 -1.288 0.000 0.942 526 K CB -0.077 31.631 32.500 -1.320 0.000 0.739 526 K HN 0.423 nan 8.250 nan 0.000 0.457 527 H N 0.614 119.534 119.070 -0.250 0.000 2.548 527 H HA 0.166 4.766 4.556 0.073 0.000 0.265 527 H C 0.063 175.338 175.328 -0.089 0.000 0.969 527 H CA 0.342 56.306 56.048 -0.140 0.000 1.155 527 H CB 0.283 29.989 29.762 -0.094 0.000 1.394 527 H HN 0.278 nan 8.280 nan 0.000 0.570 528 N N 0.731 119.431 118.700 -0.001 0.000 2.672 528 N HA 0.318 5.102 4.740 0.073 0.000 0.295 528 N C -0.799 174.729 175.510 0.029 0.000 1.924 528 N CA -0.015 53.048 53.050 0.022 0.000 0.851 528 N CB 1.528 40.036 38.487 0.035 0.000 1.281 528 N HN 0.086 nan 8.380 nan 0.000 0.494 529 A N 0.148 122.983 122.820 0.024 0.000 2.325 529 A HA 0.748 5.111 4.320 0.073 0.000 0.333 529 A C 0.058 177.699 177.584 0.095 0.000 1.155 529 A CA -0.440 51.661 52.037 0.108 0.000 0.814 529 A CB 0.847 19.961 19.000 0.190 0.000 1.206 529 A HN 0.119 nan 8.150 nan 0.000 0.482 530 S N 1.772 117.535 115.700 0.105 0.000 2.204 530 S HA 0.217 4.731 4.470 0.073 0.000 0.147 530 S C 0.891 175.541 174.600 0.082 0.000 1.711 530 S CA -0.478 57.771 58.200 0.081 0.000 1.274 530 S CB 0.719 63.957 63.200 0.062 0.000 1.257 530 S HN 0.505 nan 8.310 nan 0.000 0.404 531 V N 1.836 121.809 119.914 0.099 0.000 2.287 531 V HA -0.232 3.931 4.120 0.073 0.000 0.248 531 V C 2.241 178.346 176.094 0.020 0.000 1.053 531 V CA 2.052 64.390 62.300 0.064 0.000 1.027 531 V CB -0.492 31.386 31.823 0.092 0.000 0.646 531 V HN 0.545 nan 8.190 nan 0.000 0.447 532 E N 0.012 120.265 120.200 0.088 0.000 2.051 532 E HA -0.206 4.188 4.350 0.073 0.000 0.192 532 E C 2.225 178.870 176.600 0.076 0.000 0.991 532 E CA 1.260 57.746 56.400 0.144 0.000 0.799 532 E CB -0.301 29.498 29.700 0.165 0.000 0.748 532 E HN 0.497 nan 8.360 nan 0.000 0.449 533 K N 0.212 120.653 120.400 0.068 0.000 2.032 533 K HA -0.122 4.241 4.320 0.073 0.000 0.209 533 K C 2.264 178.911 176.600 0.078 0.000 1.048 533 K CA 1.547 57.877 56.287 0.073 0.000 0.927 533 K CB -0.098 32.441 32.500 0.065 0.000 0.712 533 K HN -0.013 nan 8.250 nan 0.000 0.441 534 S N 0.647 116.381 115.700 0.057 0.000 2.382 534 S HA -0.139 4.375 4.470 0.073 0.000 0.228 534 S C 1.796 176.444 174.600 0.079 0.000 1.027 534 S CA 1.013 59.251 58.200 0.062 0.000 0.991 534 S CB -0.147 63.071 63.200 0.030 0.000 0.823 534 S HN 0.303 nan 8.310 nan 0.000 0.469 535 Q N 0.685 120.473 119.800 -0.020 0.000 2.079 535 Q HA -0.001 4.383 4.340 0.073 0.000 0.200 535 Q C 2.448 178.538 176.000 0.150 0.000 0.974 535 Q CA 0.940 56.733 55.803 -0.017 0.000 0.840 535 Q CB -0.908 27.468 28.738 -0.603 0.000 0.898 535 Q HN 0.430 nan 8.270 nan 0.000 0.430 536 V N 0.512 120.504 119.914 0.129 0.000 2.343 536 V HA -0.211 3.953 4.120 0.073 0.000 0.247 536 V C 2.302 178.505 176.094 0.182 0.000 1.051 536 V CA 2.013 64.412 62.300 0.164 0.000 1.036 536 V CB -1.207 30.700 31.823 0.140 0.000 0.654 536 V HN 0.451 nan 8.190 nan 0.000 0.451 537 G N -0.944 107.991 108.800 0.225 0.000 2.418 537 G HA2 -0.300 3.704 3.960 0.073 0.000 0.217 537 G HA3 -0.300 3.704 3.960 0.073 0.000 0.217 537 G C 1.532 176.677 174.900 0.408 0.000 1.158 537 G CA 0.900 46.208 45.100 0.346 0.000 0.771 537 G HN 0.456 nan 8.290 nan 0.000 0.545 538 F N 1.662 121.707 119.950 0.159 0.000 2.095 538 F HA -0.045 4.526 4.527 0.073 0.000 0.298 538 F C 2.417 178.303 175.800 0.143 0.000 1.104 538 F CA 1.002 59.080 58.000 0.131 0.000 1.232 538 F CB -0.367 38.680 39.000 0.079 0.000 0.987 538 F HN 0.127 nan 8.300 nan 0.000 0.475 539 I N -0.005 120.599 120.570 0.056 0.000 2.202 539 I HA -0.283 3.931 4.170 0.073 0.000 0.242 539 I C 2.116 178.236 176.117 0.005 0.000 1.091 539 I CA 1.545 62.817 61.300 -0.047 0.000 1.368 539 I CB -0.627 37.412 38.000 0.064 0.000 1.058 539 I HN 0.027 nan 8.210 nan 0.000 0.410 540 D N 0.174 120.579 120.400 0.007 0.000 2.117 540 D HA -0.195 4.489 4.640 0.073 0.000 0.197 540 D C 1.941 178.114 176.300 -0.212 0.000 0.987 540 D CA 1.819 55.723 54.000 -0.160 0.000 0.829 540 D CB -0.201 40.414 40.800 -0.309 0.000 0.961 540 D HN 0.416 nan 8.370 nan 0.000 0.460 541 Y N -0.847 119.497 120.300 0.073 0.000 2.509 541 Y HA 0.277 4.871 4.550 0.073 0.000 0.270 541 Y C 2.007 177.963 175.900 0.094 0.000 1.103 541 Y CA 0.094 58.249 58.100 0.091 0.000 1.278 541 Y CB 0.617 39.136 38.460 0.097 0.000 1.087 541 Y HN -0.091 nan 8.280 nan 0.000 0.542 542 I N -2.707 117.950 120.570 0.145 0.000 3.746 542 I HA -0.047 4.167 4.170 0.073 0.000 0.262 542 I C 1.637 177.733 176.117 -0.036 0.000 1.153 542 I CA 0.231 61.542 61.300 0.017 0.000 1.395 542 I CB -0.107 37.834 38.000 -0.100 0.000 1.589 542 I HN -0.258 nan 8.210 nan 0.000 0.441 543 V N 0.966 120.746 119.914 -0.224 0.000 2.323 543 V HA -0.232 3.932 4.120 0.073 0.000 0.244 543 V C 2.427 178.598 176.094 0.129 0.000 1.041 543 V CA 1.939 64.157 62.300 -0.137 0.000 1.025 543 V CB -0.870 30.698 31.823 -0.424 0.000 0.656 543 V HN 0.470 nan 8.190 nan 0.000 0.451 544 H N 0.881 119.962 119.070 0.018 0.000 2.326 544 H HA -0.068 4.531 4.556 0.073 0.000 0.301 544 H C -0.075 175.319 175.328 0.111 0.000 1.081 544 H CA 1.995 58.090 56.048 0.077 0.000 1.334 544 H CB -0.867 28.906 29.762 0.019 0.000 1.385 544 H HN 0.323 nan 8.280 nan 0.000 0.504 545 P HA -0.161 nan 4.420 nan 0.000 0.216 545 P C 1.934 179.286 177.300 0.087 0.000 1.153 545 P CA 0.891 64.075 63.100 0.141 0.000 0.858 545 P CB -0.161 31.639 31.700 0.166 0.000 0.789 546 L N -1.736 119.551 121.223 0.108 0.000 2.005 546 L HA -0.048 4.336 4.340 0.073 0.000 0.207 546 L C 2.144 178.987 176.870 -0.045 0.000 1.072 546 L CA 1.781 56.638 54.840 0.028 0.000 0.744 546 L CB -1.487 40.586 42.059 0.024 0.000 0.895 546 L HN -0.066 nan 8.230 nan 0.000 0.433 547 W N 0.330 121.605 121.300 -0.042 0.000 2.402 547 W HA -0.110 4.592 4.660 0.071 0.000 0.286 547 W C 2.658 179.136 176.519 -0.068 0.000 1.221 547 W CA 1.418 58.737 57.345 -0.044 0.000 1.257 547 W CB -0.115 29.275 29.460 -0.117 0.000 1.120 547 W HN 0.314 nan 8.180 nan 0.000 0.551 548 E N -0.330 119.866 120.200 -0.006 0.000 2.085 548 E HA -0.213 4.180 4.350 0.073 0.000 0.194 548 E C 1.777 178.388 176.600 0.019 0.000 0.994 548 E CA 2.044 58.402 56.400 -0.070 0.000 0.801 548 E CB -0.114 29.488 29.700 -0.162 0.000 0.743 548 E HN 0.117 nan 8.360 nan 0.000 0.453 549 T N 0.623 115.195 114.554 0.030 0.000 2.770 549 T HA -0.159 4.234 4.350 0.073 0.000 0.263 549 T C 1.250 175.964 174.700 0.023 0.000 1.039 549 T CA 0.977 63.087 62.100 0.018 0.000 1.142 549 T CB -0.504 68.375 68.868 0.017 0.000 0.868 549 T HN 0.423 nan 8.240 nan 0.000 0.435 550 W N 2.214 123.438 121.300 -0.127 0.000 2.335 550 W HA -0.195 4.510 4.660 0.075 0.000 0.311 550 W C 2.532 179.019 176.519 -0.053 0.000 1.213 550 W CA 1.471 58.725 57.345 -0.152 0.000 1.274 550 W CB -0.513 28.733 29.460 -0.357 0.000 1.148 550 W HN 0.304 nan 8.180 nan 0.000 0.498 551 A N 0.660 123.558 122.820 0.130 0.000 1.940 551 A HA -0.259 4.104 4.320 0.073 0.000 0.219 551 A C 1.657 179.236 177.584 -0.009 0.000 1.176 551 A CA 2.224 54.306 52.037 0.076 0.000 0.631 551 A CB -1.071 18.011 19.000 0.137 0.000 0.814 551 A HN 0.260 nan 8.150 nan 0.000 0.446 552 D N -0.517 119.864 120.400 -0.032 0.000 2.117 552 D HA -0.130 4.554 4.640 0.073 0.000 0.197 552 D C 1.825 178.050 176.300 -0.126 0.000 0.987 552 D CA 1.216 55.178 54.000 -0.063 0.000 0.829 552 D CB -0.448 40.307 40.800 -0.074 0.000 0.961 552 D HN 0.332 nan 8.370 nan 0.000 0.460 553 L N 0.666 121.744 121.223 -0.242 0.000 2.042 553 L HA -0.138 4.245 4.340 0.073 0.000 0.210 553 L C 1.845 178.502 176.870 -0.354 0.000 1.076 553 L CA 1.384 56.017 54.840 -0.344 0.000 0.749 553 L CB -0.153 41.570 42.059 -0.560 0.000 0.893 553 L HN 0.080 nan 8.230 nan 0.000 0.432 554 V N -3.430 116.239 119.914 -0.409 0.000 3.177 554 V HA 0.178 4.342 4.120 0.073 0.000 0.342 554 V C 0.999 177.013 176.094 -0.132 0.000 1.379 554 V CA -0.675 61.445 62.300 -0.301 0.000 1.191 554 V CB -1.421 30.174 31.823 -0.380 0.000 1.167 554 V HN 0.367 nan 8.190 nan 0.000 0.471 555 H N 3.953 122.927 119.070 -0.159 0.000 3.064 555 H HA 0.113 4.712 4.556 0.073 0.000 0.329 555 H C -1.745 173.535 175.328 -0.079 0.000 1.020 555 H CA 0.029 56.018 56.048 -0.099 0.000 1.402 555 H CB 1.852 31.564 29.762 -0.084 0.000 1.379 555 H HN 0.360 nan 8.280 nan 0.000 0.594 556 P HA 0.103 nan 4.420 nan 0.000 0.254 556 P C 0.075 177.212 177.300 -0.271 0.000 1.620 556 P CA -0.211 62.463 63.100 -0.710 0.000 1.050 556 P CB 0.306 31.549 31.700 -0.763 0.000 1.539 557 D N 1.501 121.796 120.400 -0.174 0.000 2.149 557 D HA -0.115 4.569 4.640 0.073 0.000 0.198 557 D C 1.632 177.887 176.300 -0.076 0.000 0.990 557 D CA 1.427 55.366 54.000 -0.102 0.000 0.839 557 D CB -0.356 40.405 40.800 -0.064 0.000 0.948 557 D HN 0.241 nan 8.370 nan 0.000 0.460 558 A N 0.100 122.897 122.820 -0.038 0.000 2.415 558 A HA 0.093 4.457 4.320 0.073 0.000 0.248 558 A C 1.724 179.282 177.584 -0.042 0.000 1.299 558 A CA -0.080 51.949 52.037 -0.012 0.000 0.899 558 A CB 0.123 19.236 19.000 0.189 0.000 0.997 558 A HN -0.054 nan 8.150 nan 0.000 0.506 559 Q N 0.979 120.746 119.800 -0.055 0.000 2.124 559 Q HA -0.164 4.219 4.340 0.073 0.000 0.202 559 Q C 0.979 176.949 176.000 -0.051 0.000 0.977 559 Q CA 2.218 58.000 55.803 -0.034 0.000 0.850 559 Q CB -0.150 28.566 28.738 -0.037 0.000 0.901 559 Q HN 0.615 nan 8.270 nan 0.000 0.429 560 D N -0.475 119.877 120.400 -0.079 0.000 2.178 560 D HA -0.095 4.589 4.640 0.073 0.000 0.202 560 D C 1.817 178.045 176.300 -0.119 0.000 0.974 560 D CA 0.874 54.829 54.000 -0.076 0.000 0.841 560 D CB -0.027 40.733 40.800 -0.066 0.000 0.953 560 D HN 0.376 nan 8.370 nan 0.000 0.478 561 I N 0.345 120.779 120.570 -0.226 0.000 2.202 561 I HA -0.234 3.979 4.170 0.073 0.000 0.242 561 I C 2.334 178.293 176.117 -0.263 0.000 1.091 561 I CA 0.488 61.567 61.300 -0.368 0.000 1.368 561 I CB -0.088 37.496 38.000 -0.695 0.000 1.058 561 I HN -0.023 nan 8.210 nan 0.000 0.410 562 L N 0.830 121.961 121.223 -0.154 0.000 2.046 562 L HA -0.242 4.142 4.340 0.073 0.000 0.208 562 L C 1.964 178.832 176.870 -0.005 0.000 1.077 562 L CA 1.967 56.767 54.840 -0.065 0.000 0.747 562 L CB -0.747 41.312 42.059 -0.001 0.000 0.896 562 L HN 0.187 nan 8.230 nan 0.000 0.432 563 D N -1.287 119.109 120.400 -0.007 0.000 2.104 563 D HA -0.174 4.510 4.640 0.073 0.000 0.194 563 D C 2.074 178.388 176.300 0.023 0.000 0.994 563 D CA 1.912 55.924 54.000 0.020 0.000 0.830 563 D CB -0.365 40.442 40.800 0.011 0.000 0.959 563 D HN 0.327 nan 8.370 nan 0.000 0.452 564 T N 1.362 115.915 114.554 -0.001 0.000 2.708 564 T HA -0.156 4.238 4.350 0.073 0.000 0.266 564 T C 1.939 176.657 174.700 0.031 0.000 1.037 564 T CA 0.646 62.758 62.100 0.020 0.000 1.146 564 T CB -0.443 68.437 68.868 0.020 0.000 0.865 564 T HN 0.029 nan 8.240 nan 0.000 0.435 565 L N 1.527 122.736 121.223 -0.023 0.000 2.013 565 L HA -0.156 4.228 4.340 0.073 0.000 0.212 565 L C 2.285 179.210 176.870 0.093 0.000 1.073 565 L CA 1.886 56.720 54.840 -0.010 0.000 0.753 565 L CB -0.693 41.325 42.059 -0.070 0.000 0.890 565 L HN 0.303 nan 8.230 nan 0.000 0.432 566 E N -0.890 119.371 120.200 0.102 0.000 2.106 566 E HA -0.205 4.188 4.350 0.073 0.000 0.192 566 E C 1.814 178.483 176.600 0.114 0.000 0.984 566 E CA 1.140 57.604 56.400 0.107 0.000 0.806 566 E CB -0.179 29.579 29.700 0.097 0.000 0.750 566 E HN 0.558 nan 8.360 nan 0.000 0.458 567 D N 0.668 121.133 120.400 0.109 0.000 2.123 567 D HA -0.133 4.551 4.640 0.073 0.000 0.196 567 D C 1.619 178.036 176.300 0.196 0.000 0.992 567 D CA 0.861 54.938 54.000 0.127 0.000 0.833 567 D CB -0.287 40.570 40.800 0.095 0.000 0.954 567 D HN 0.086 nan 8.370 nan 0.000 0.455 568 N N 0.482 119.317 118.700 0.226 0.000 2.216 568 N HA -0.104 4.679 4.740 0.073 0.000 0.183 568 N C 1.747 177.549 175.510 0.488 0.000 1.017 568 N CA 0.359 53.633 53.050 0.373 0.000 0.861 568 N CB -0.218 38.545 38.487 0.460 0.000 0.986 568 N HN 0.199 nan 8.380 nan 0.000 0.428 569 R N 1.313 122.030 120.500 0.363 0.000 2.091 569 R HA -0.110 4.273 4.340 0.073 0.000 0.238 569 R C 0.989 177.453 176.300 0.274 0.000 1.136 569 R CA 1.233 57.528 56.100 0.325 0.000 0.959 569 R CB 0.100 30.510 30.300 0.184 0.000 0.856 569 R HN 0.070 nan 8.270 nan 0.000 0.437 570 E N -0.354 119.974 120.200 0.213 0.000 2.110 570 E HA -0.207 4.187 4.350 0.073 0.000 0.193 570 E C 1.394 178.095 176.600 0.168 0.000 0.988 570 E CA 1.023 57.516 56.400 0.155 0.000 0.804 570 E CB -0.594 29.180 29.700 0.122 0.000 0.745 570 E HN 0.481 nan 8.360 nan 0.000 0.458 571 W N 0.205 121.539 121.300 0.057 0.000 2.379 571 W HA -0.211 4.492 4.660 0.072 0.000 0.307 571 W C 1.835 178.320 176.519 -0.057 0.000 1.200 571 W CA 1.382 58.709 57.345 -0.030 0.000 1.297 571 W CB -0.478 28.923 29.460 -0.099 0.000 1.140 571 W HN 0.052 nan 8.180 nan 0.000 0.507 572 Y N 0.580 121.002 120.300 0.204 0.000 2.181 572 Y HA -0.285 4.309 4.550 0.073 0.000 0.288 572 Y C 2.678 178.515 175.900 -0.105 0.000 1.146 572 Y CA 2.199 60.299 58.100 -0.001 0.000 1.164 572 Y CB -1.260 37.305 38.460 0.174 0.000 0.982 572 Y HN 0.028 nan 8.280 nan 0.000 0.515 573 Q N 0.633 120.509 119.800 0.125 0.000 2.077 573 Q HA -0.206 4.177 4.340 0.073 0.000 0.206 573 Q C 2.302 178.267 176.000 -0.058 0.000 0.989 573 Q CA 2.482 58.311 55.803 0.044 0.000 0.853 573 Q CB -0.603 28.169 28.738 0.056 0.000 0.907 573 Q HN 0.425 nan 8.270 nan 0.000 0.418 574 S N -1.736 113.876 115.700 -0.146 0.000 2.515 574 S HA -0.054 4.459 4.470 0.073 0.000 0.231 574 S C 1.343 175.764 174.600 -0.298 0.000 0.987 574 S CA 1.000 59.077 58.200 -0.206 0.000 0.936 574 S CB -0.438 62.624 63.200 -0.230 0.000 0.766 574 S HN 0.511 nan 8.310 nan 0.000 0.528 575 T N -0.827 113.496 114.554 -0.386 0.000 3.174 575 T HA 0.467 4.861 4.350 0.073 0.000 0.269 575 T C 0.223 174.821 174.700 -0.170 0.000 1.017 575 T CA -0.590 61.288 62.100 -0.370 0.000 0.899 575 T CB -0.609 67.848 68.868 -0.685 0.000 1.077 575 T HN 0.355 nan 8.240 nan 0.000 0.552 576 I N 3.508 124.020 120.570 -0.096 0.000 2.452 576 I HA 0.261 4.474 4.170 0.073 0.000 0.287 576 I C -2.144 173.952 176.117 -0.035 0.000 1.079 576 I CA -2.346 58.936 61.300 -0.030 0.000 1.387 576 I CB 0.605 38.605 38.000 0.000 0.000 1.404 576 I HN 0.027 nan 8.210 nan 0.000 0.522 577 P HA 0.111 nan 4.420 nan 0.000 0.269 577 P C -0.650 176.644 177.300 -0.009 0.000 1.209 577 P CA -0.320 62.770 63.100 -0.017 0.000 0.776 577 P CB 0.575 32.271 31.700 -0.006 0.000 0.876 578 Q N 0.000 119.794 119.800 -0.011 0.000 2.315 578 Q HA 0.000 4.384 4.340 0.073 0.000 0.214 578 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 578 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 578 Q HN 0.000 nan 8.270 nan 0.000 0.481