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 3d7w_1_B DATA FIRST_RESID 249 DATA SEQUENCE DVTCTASEPI VRIVGRNGMT VDVRDDDFHD GNQIQLWPSK SNNDPNQLWT DATA SEQUENCE IKKDGTIRSN GScLTTYGYT AGVYVMIFDc NTAVREATIW QIWGNGTIIN DATA SEQUENCE PRSNLVLAAS SGIKGTTLTV QTLDYTLGQG WLAGNDTAPR ETTIYGFRDL DATA SEQUENCE cMESAGGSVY VETcTAGQEN QRWALYGDGS IRPKQLQSQc LTNGRDSIST DATA SEQUENCE VINIVScSAG SSGQRWVFTN EGAILNLKNG LAMDVAQANP SLQRIIIYPA DATA SEQUENCE TGNPNQMWLP VP 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 249 D HA 0.000 nan 4.640 nan 0.000 0.175 249 D C 0.000 176.312 176.300 0.020 0.000 2.045 249 D CA 0.000 54.009 54.000 0.016 0.000 0.868 249 D CB 0.000 40.809 40.800 0.015 0.000 0.688 250 V N 2.856 122.782 119.914 0.020 0.000 2.479 250 V HA 0.478 4.600 4.120 0.004 0.000 0.281 250 V C 0.934 177.044 176.094 0.025 0.000 1.031 250 V CA 0.683 62.995 62.300 0.021 0.000 1.038 250 V CB 0.743 32.578 31.823 0.019 0.000 0.981 250 V HN 0.673 nan 8.190 nan 0.000 0.478 251 T N 1.095 115.665 114.554 0.026 0.000 2.896 251 T HA 0.571 4.923 4.350 0.004 0.000 0.297 251 T C -0.355 174.362 174.700 0.028 0.000 1.108 251 T CA -0.497 61.621 62.100 0.030 0.000 1.004 251 T CB 1.817 70.707 68.868 0.036 0.000 1.159 251 T HN 0.923 nan 8.240 nan 0.000 0.499 252 C N -0.007 119.310 119.300 0.029 0.000 3.181 252 C HA 0.535 4.997 4.460 0.004 0.000 0.216 252 C C 1.894 176.902 174.990 0.029 0.000 1.834 252 C CA 0.001 59.035 59.018 0.027 0.000 1.208 252 C CB -1.399 26.355 27.740 0.023 0.000 2.103 252 C HN 1.120 nan 8.230 nan 0.000 0.579 253 T N 1.319 115.893 114.554 0.034 0.000 2.652 253 T HA -0.083 4.269 4.350 0.004 0.000 0.267 253 T C 2.182 176.902 174.700 0.034 0.000 1.039 253 T CA 3.638 65.760 62.100 0.037 0.000 1.153 253 T CB -0.394 68.500 68.868 0.044 0.000 0.863 253 T HN 2.196 nan 8.240 nan 0.000 0.428 254 A N 0.015 122.854 122.820 0.032 0.000 4.550 254 A HA -0.233 4.090 4.320 0.004 0.000 0.249 254 A C 1.394 178.997 177.584 0.032 0.000 0.585 254 A CA 2.196 54.251 52.037 0.030 0.000 1.102 254 A CB -2.154 16.861 19.000 0.025 0.000 1.156 254 A HN 0.819 nan 8.150 nan 0.000 0.644 255 S N -0.974 114.747 115.700 0.034 0.000 2.718 255 S HA 0.597 5.069 4.470 0.004 0.000 0.300 255 S C -0.367 174.257 174.600 0.040 0.000 1.117 255 S CA -0.322 57.898 58.200 0.034 0.000 1.002 255 S CB 1.127 64.345 63.200 0.031 0.000 1.092 255 S HN 0.418 nan 8.310 nan 0.000 0.542 256 E N 2.442 122.665 120.200 0.038 0.000 2.593 256 E HA 0.301 4.653 4.350 0.004 0.000 0.232 256 E C -2.464 174.163 176.600 0.045 0.000 1.026 256 E CA -1.644 54.782 56.400 0.045 0.000 0.772 256 E CB 1.259 30.986 29.700 0.044 0.000 1.310 256 E HN 0.394 nan 8.360 nan 0.000 0.413 257 P HA 0.225 nan 4.420 nan 0.000 0.274 257 P C -0.554 176.782 177.300 0.060 0.000 1.231 257 P CA -0.403 62.727 63.100 0.051 0.000 0.790 257 P CB 1.125 32.858 31.700 0.055 0.000 0.951 258 I N 2.715 123.316 120.570 0.051 0.000 2.382 258 I HA 0.344 4.516 4.170 0.004 0.000 0.286 258 I C 0.449 176.605 176.117 0.066 0.000 1.002 258 I CA -1.051 60.282 61.300 0.054 0.000 1.135 258 I CB 0.870 38.880 38.000 0.016 0.000 1.288 258 I HN 0.211 nan 8.210 nan 0.000 0.448 259 V N 3.871 123.850 119.914 0.109 0.000 3.159 259 V HA 0.665 4.788 4.120 0.004 0.000 0.308 259 V C -0.013 176.193 176.094 0.187 0.000 1.190 259 V CA -1.295 61.076 62.300 0.117 0.000 1.037 259 V CB 2.074 33.961 31.823 0.106 0.000 1.060 259 V HN 0.641 nan 8.190 nan 0.000 0.437 260 R N 1.153 121.755 120.500 0.169 0.000 2.774 260 R HA 0.638 4.980 4.340 0.004 0.000 0.269 260 R C -0.848 175.575 176.300 0.205 0.000 1.068 260 R CA -0.186 56.049 56.100 0.226 0.000 1.180 260 R CB 0.537 30.934 30.300 0.163 0.000 1.077 260 R HN 0.713 nan 8.270 nan 0.000 0.513 261 I N 1.291 121.984 120.570 0.204 0.000 2.447 261 I HA 0.267 4.439 4.170 0.004 0.000 0.287 261 I C -0.653 175.584 176.117 0.200 0.000 1.023 261 I CA -0.878 60.487 61.300 0.110 0.000 1.083 261 I CB 2.020 39.942 38.000 -0.129 0.000 1.245 261 I HN 0.186 nan 8.210 nan 0.000 0.434 262 V N 4.892 124.950 119.914 0.241 0.000 2.667 262 V HA 0.918 5.040 4.120 0.004 0.000 0.308 262 V C 0.473 176.733 176.094 0.277 0.000 1.048 262 V CA -0.145 62.297 62.300 0.235 0.000 0.928 262 V CB 1.583 33.475 31.823 0.116 0.000 1.004 262 V HN 0.999 nan 8.190 nan 0.000 0.444 263 G N 2.493 111.353 108.800 0.101 0.000 2.894 263 G HA2 0.338 4.300 3.960 0.004 0.000 0.164 263 G HA3 0.338 4.300 3.960 0.004 0.000 0.164 263 G C -0.473 174.264 174.900 -0.271 0.000 1.180 263 G CA -0.935 43.953 45.100 -0.353 0.000 0.997 263 G HN 0.611 nan 8.290 nan 0.000 0.572 264 R N 0.955 121.178 120.500 -0.462 0.000 2.486 264 R HA -0.005 4.338 4.340 0.004 0.000 0.304 264 R C 0.528 176.798 176.300 -0.051 0.000 0.913 264 R CA 1.557 57.519 56.100 -0.229 0.000 1.124 264 R CB -0.825 29.338 30.300 -0.228 0.000 0.891 264 R HN 0.681 nan 8.270 nan 0.000 0.410 265 N N 2.311 121.024 118.700 0.021 0.000 2.828 265 N HA -0.235 4.507 4.740 0.004 0.000 0.248 265 N C 0.506 176.171 175.510 0.259 0.000 1.044 265 N CA 0.425 53.533 53.050 0.095 0.000 0.851 265 N CB -0.766 37.727 38.487 0.011 0.000 1.136 265 N HN 0.981 nan 8.380 nan 0.000 0.572 266 G N -0.935 108.013 108.800 0.246 0.000 2.157 266 G HA2 -0.335 3.627 3.960 0.004 0.000 0.248 266 G HA3 -0.335 3.627 3.960 0.004 0.000 0.248 266 G C 0.121 175.060 174.900 0.066 0.000 0.979 266 G CA 0.616 45.786 45.100 0.117 0.000 0.650 266 G HN 0.332 nan 8.290 nan 0.000 0.529 267 M N 0.878 120.525 119.600 0.078 0.000 2.371 267 M HA 0.566 5.048 4.480 0.004 0.000 0.301 267 M C 1.089 177.491 176.300 0.170 0.000 1.173 267 M CA 0.219 55.576 55.300 0.094 0.000 1.020 267 M CB 1.315 33.958 32.600 0.071 0.000 1.490 267 M HN 0.406 nan 8.290 nan 0.000 0.485 268 T N -1.505 113.178 114.554 0.214 0.000 2.950 268 T HA 0.599 4.951 4.350 0.004 0.000 0.288 268 T C -0.383 174.486 174.700 0.282 0.000 1.035 268 T CA -0.992 61.262 62.100 0.257 0.000 1.028 268 T CB 1.127 70.135 68.868 0.233 0.000 1.109 268 T HN 0.363 nan 8.240 nan 0.000 0.514 269 V N 2.743 122.780 119.914 0.206 0.000 2.508 269 V HA 0.380 4.502 4.120 0.004 0.000 0.281 269 V C 0.114 176.412 176.094 0.339 0.000 1.041 269 V CA 0.050 62.390 62.300 0.068 0.000 1.016 269 V CB 0.623 32.184 31.823 -0.438 0.000 0.984 269 V HN 1.016 nan 8.190 nan 0.000 0.478 270 D N 4.037 124.610 120.400 0.288 0.000 2.970 270 D HA 0.218 4.861 4.640 0.004 0.000 0.230 270 D C -0.916 175.459 176.300 0.126 0.000 1.276 270 D CA -0.413 53.738 54.000 0.251 0.000 0.910 270 D CB 2.524 43.449 40.800 0.209 0.000 1.590 270 D HN 0.254 nan 8.370 nan 0.000 0.551 271 V N 4.834 124.770 119.914 0.037 0.000 2.415 271 V HA 0.153 4.275 4.120 0.004 0.000 0.267 271 V C 1.225 177.149 176.094 -0.284 0.000 1.042 271 V CA -0.271 61.925 62.300 -0.172 0.000 1.000 271 V CB 0.278 31.783 31.823 -0.531 0.000 1.015 271 V HN 0.448 nan 8.190 nan 0.000 0.478 272 R N 4.307 124.665 120.500 -0.236 0.000 2.504 272 R HA -0.049 4.293 4.340 0.004 0.000 0.291 272 R C 0.864 176.976 176.300 -0.312 0.000 0.974 272 R CA 0.843 56.771 56.100 -0.288 0.000 1.077 272 R CB -0.223 29.947 30.300 -0.217 0.000 0.926 272 R HN 0.926 nan 8.270 nan 0.000 0.407 273 D N 2.995 123.184 120.400 -0.352 0.000 3.012 273 D HA -0.230 4.412 4.640 0.004 0.000 0.222 273 D C -0.722 175.451 176.300 -0.210 0.000 1.167 273 D CA 1.763 55.603 54.000 -0.266 0.000 0.854 273 D CB -0.871 39.812 40.800 -0.196 0.000 1.107 273 D HN 0.935 nan 8.370 nan 0.000 0.421 274 D N -0.945 119.301 120.400 -0.256 0.000 2.911 274 D HA -0.237 4.405 4.640 0.004 0.000 0.227 274 D C -0.397 175.753 176.300 -0.250 0.000 1.164 274 D CA 1.303 55.188 54.000 -0.191 0.000 0.782 274 D CB -0.959 39.839 40.800 -0.003 0.000 1.094 274 D HN 0.621 nan 8.370 nan 0.000 0.425 275 D N -0.444 119.716 120.400 -0.400 0.000 2.359 275 D HA 0.206 4.848 4.640 0.004 0.000 0.230 275 D C 0.316 176.293 176.300 -0.539 0.000 1.118 275 D CA -0.538 53.290 54.000 -0.288 0.000 0.844 275 D CB 0.141 40.860 40.800 -0.135 0.000 1.059 275 D HN -0.051 nan 8.370 nan 0.000 0.493 276 F N 1.558 121.374 119.950 -0.223 0.000 2.732 276 F HA 0.178 4.707 4.527 0.004 0.000 0.303 276 F C 0.815 176.475 175.800 -0.233 0.000 1.110 276 F CA -0.440 57.432 58.000 -0.212 0.000 1.355 276 F CB -0.362 38.505 39.000 -0.222 0.000 1.081 276 F HN 0.361 nan 8.300 nan 0.000 0.565 277 H N 0.777 119.848 119.070 0.002 0.000 2.964 277 H HA -0.011 4.547 4.556 0.004 0.000 0.328 277 H C 0.126 175.400 175.328 -0.089 0.000 1.030 277 H CA -0.389 55.634 56.048 -0.041 0.000 1.445 277 H CB 0.165 29.903 29.762 -0.041 0.000 1.449 277 H HN -0.021 nan 8.280 nan 0.000 0.581 278 D N 2.392 122.735 120.400 -0.095 0.000 2.658 278 D HA 0.002 4.644 4.640 0.004 0.000 0.230 278 D C 1.485 177.747 176.300 -0.063 0.000 1.118 278 D CA 1.804 55.571 54.000 -0.390 0.000 0.848 278 D CB 0.569 40.797 40.800 -0.953 0.000 1.160 278 D HN 0.919 nan 8.370 nan 0.000 0.497 279 G N 2.308 111.231 108.800 0.205 0.000 2.234 279 G HA2 -0.299 3.663 3.960 0.004 0.000 0.235 279 G HA3 -0.299 3.663 3.960 0.004 0.000 0.235 279 G C 0.592 175.660 174.900 0.280 0.000 0.997 279 G CA 0.104 45.437 45.100 0.388 0.000 0.623 279 G HN 0.647 nan 8.290 nan 0.000 0.514 280 N N 1.332 120.119 118.700 0.144 0.000 2.479 280 N HA 0.361 5.103 4.740 0.004 0.000 0.257 280 N C 0.524 176.072 175.510 0.063 0.000 1.232 280 N CA 0.359 53.438 53.050 0.048 0.000 0.920 280 N CB 0.272 38.742 38.487 -0.027 0.000 1.105 280 N HN 0.569 nan 8.380 nan 0.000 0.444 281 Q N 1.257 121.038 119.800 -0.032 0.000 2.340 281 Q HA 0.292 4.635 4.340 0.004 0.000 0.249 281 Q C -0.232 175.766 176.000 -0.003 0.000 0.957 281 Q CA -0.291 55.498 55.803 -0.023 0.000 0.882 281 Q CB 1.099 29.729 28.738 -0.181 0.000 1.235 281 Q HN 0.513 nan 8.270 nan 0.000 0.439 282 I N 2.025 122.623 120.570 0.047 0.000 2.498 282 I HA 0.232 4.405 4.170 0.004 0.000 0.301 282 I C 0.208 176.340 176.117 0.025 0.000 0.984 282 I CA -0.226 61.095 61.300 0.035 0.000 1.204 282 I CB 1.265 39.275 38.000 0.017 0.000 1.362 282 I HN 0.746 nan 8.210 nan 0.000 0.471 283 Q N 3.950 123.779 119.800 0.048 0.000 2.687 283 Q HA 0.644 4.987 4.340 0.004 0.000 0.305 283 Q C -1.737 174.368 176.000 0.176 0.000 1.006 283 Q CA -0.991 54.871 55.803 0.098 0.000 0.763 283 Q CB 2.242 31.038 28.738 0.097 0.000 1.506 283 Q HN 0.325 nan 8.270 nan 0.000 0.459 284 L N 1.666 123.030 121.223 0.234 0.000 2.264 284 L HA 0.559 4.901 4.340 0.004 0.000 0.289 284 L C -1.532 175.566 176.870 0.380 0.000 1.044 284 L CA 0.159 55.164 54.840 0.276 0.000 0.807 284 L CB 0.831 43.018 42.059 0.213 0.000 1.192 284 L HN 0.685 nan 8.230 nan 0.000 0.425 285 W N 6.820 128.174 121.300 0.090 0.000 3.217 285 W HA 0.362 5.025 4.660 0.004 0.000 0.323 285 W C -2.648 173.914 176.519 0.072 0.000 1.216 285 W CA -1.855 55.531 57.345 0.068 0.000 1.194 285 W CB 2.387 31.882 29.460 0.059 0.000 1.397 285 W HN 0.327 nan 8.180 nan 0.000 0.537 286 P HA -0.055 nan 4.420 nan 0.000 0.267 286 P C -0.209 177.148 177.300 0.095 0.000 1.200 286 P CA 0.635 63.670 63.100 -0.109 0.000 0.772 286 P CB 0.798 32.339 31.700 -0.264 0.000 0.855 287 S N 1.906 117.660 115.700 0.091 0.000 2.549 287 S HA 0.026 4.498 4.470 0.004 0.000 0.286 287 S C 0.913 175.585 174.600 0.120 0.000 1.314 287 S CA -0.056 58.219 58.200 0.126 0.000 1.062 287 S CB -0.108 63.144 63.200 0.086 0.000 0.865 287 S HN 0.263 nan 8.310 nan 0.000 0.498 288 K N 2.483 122.970 120.400 0.145 0.000 2.444 288 K HA 0.141 4.464 4.320 0.004 0.000 0.193 288 K C 0.522 177.167 176.600 0.075 0.000 1.024 288 K CA 0.248 56.606 56.287 0.119 0.000 1.077 288 K CB 0.062 32.641 32.500 0.132 0.000 0.833 288 K HN 0.695 nan 8.250 nan 0.000 0.517 289 S N 2.001 117.742 115.700 0.067 0.000 3.486 289 S HA -0.189 4.283 4.470 0.004 0.000 0.371 289 S C -0.170 174.454 174.600 0.039 0.000 1.001 289 S CA 1.249 59.478 58.200 0.047 0.000 1.164 289 S CB -1.559 61.662 63.200 0.035 0.000 0.911 289 S HN 0.697 nan 8.310 nan 0.000 0.472 290 N N -0.047 118.678 118.700 0.041 0.000 3.283 290 N HA 0.352 5.094 4.740 0.004 0.000 0.338 290 N C -0.148 175.373 175.510 0.018 0.000 1.517 290 N CA -1.102 51.965 53.050 0.027 0.000 0.733 290 N CB 0.142 38.646 38.487 0.028 0.000 1.797 290 N HN -0.028 nan 8.380 nan 0.000 0.637 291 N N -0.686 118.018 118.700 0.006 0.000 2.268 291 N HA 0.060 4.802 4.740 0.004 0.000 0.204 291 N C -1.031 174.465 175.510 -0.022 0.000 1.124 291 N CA -0.049 52.995 53.050 -0.010 0.000 0.838 291 N CB -0.017 38.460 38.487 -0.016 0.000 0.994 291 N HN 0.472 nan 8.380 nan 0.000 0.489 292 D N 1.336 121.731 120.400 -0.009 0.000 2.458 292 D HA 0.013 4.655 4.640 0.004 0.000 0.243 292 D C -1.235 175.045 176.300 -0.033 0.000 1.146 292 D CA -1.242 52.751 54.000 -0.012 0.000 0.877 292 D CB 1.041 41.848 40.800 0.012 0.000 1.176 292 D HN 0.135 nan 8.370 nan 0.000 0.461 293 P HA -0.137 nan 4.420 nan 0.000 0.222 293 P C 0.784 178.026 177.300 -0.096 0.000 1.147 293 P CA 0.906 63.927 63.100 -0.132 0.000 0.790 293 P CB -0.065 31.482 31.700 -0.254 0.000 0.780 294 N N -0.432 118.313 118.700 0.076 0.000 2.573 294 N HA -0.138 4.604 4.740 0.004 0.000 0.187 294 N C 1.434 176.887 175.510 -0.095 0.000 1.107 294 N CA 0.451 53.515 53.050 0.023 0.000 0.918 294 N CB -0.448 38.021 38.487 -0.030 0.000 0.966 294 N HN 0.190 nan 8.380 nan 0.000 0.448 295 Q N -0.087 119.676 119.800 -0.061 0.000 2.171 295 Q HA 0.325 4.667 4.340 0.004 0.000 0.218 295 Q C -0.574 175.435 176.000 0.015 0.000 0.822 295 Q CA -0.109 55.744 55.803 0.083 0.000 0.987 295 Q CB 1.024 29.844 28.738 0.137 0.000 1.144 295 Q HN 0.388 nan 8.270 nan 0.000 0.494 296 L N 0.364 121.419 121.223 -0.280 0.000 2.346 296 L HA 0.507 4.850 4.340 0.004 0.000 0.276 296 L C -1.359 175.176 176.870 -0.557 0.000 1.006 296 L CA -0.720 53.986 54.840 -0.224 0.000 0.817 296 L CB 1.293 43.275 42.059 -0.129 0.000 1.272 296 L HN 0.048 nan 8.230 nan 0.000 0.421 297 W N 1.249 122.551 121.300 0.004 0.000 2.715 297 W HA 0.422 5.084 4.660 0.004 0.000 0.331 297 W C -0.378 176.138 176.519 -0.005 0.000 1.031 297 W CA -0.495 56.844 57.345 -0.010 0.000 1.237 297 W CB 2.143 31.573 29.460 -0.050 0.000 1.378 297 W HN 0.247 nan 8.180 nan 0.000 0.454 298 T N 5.032 119.683 114.554 0.161 0.000 2.749 298 T HA 0.257 4.609 4.350 0.004 0.000 0.295 298 T C 0.061 174.845 174.700 0.140 0.000 0.936 298 T CA -0.448 61.722 62.100 0.116 0.000 1.060 298 T CB 0.348 69.253 68.868 0.061 0.000 0.904 298 T HN 0.028 nan 8.240 nan 0.000 0.500 299 I N 4.825 125.464 120.570 0.115 0.000 2.294 299 I HA 0.220 4.392 4.170 0.004 0.000 0.295 299 I C 0.766 176.938 176.117 0.092 0.000 1.098 299 I CA -0.677 60.685 61.300 0.104 0.000 1.277 299 I CB -0.469 37.584 38.000 0.089 0.000 1.434 299 I HN 0.366 nan 8.210 nan 0.000 0.498 300 K N 5.483 125.943 120.400 0.100 0.000 2.087 300 K HA 0.309 4.632 4.320 0.004 0.000 0.255 300 K C 0.975 177.623 176.600 0.080 0.000 0.988 300 K CA -0.674 55.664 56.287 0.086 0.000 0.915 300 K CB 1.661 34.216 32.500 0.091 0.000 1.043 300 K HN 0.312 nan 8.250 nan 0.000 0.457 301 K N 0.917 121.357 120.400 0.066 0.000 2.097 301 K HA -0.174 4.148 4.320 0.004 0.000 0.206 301 K C 1.028 177.666 176.600 0.062 0.000 1.049 301 K CA 1.943 58.266 56.287 0.060 0.000 0.933 301 K CB 0.007 32.535 32.500 0.048 0.000 0.717 301 K HN 0.608 nan 8.250 nan 0.000 0.442 302 D N -0.816 119.622 120.400 0.063 0.000 2.371 302 D HA -0.023 4.619 4.640 0.004 0.000 0.234 302 D C 1.042 177.386 176.300 0.072 0.000 1.049 302 D CA 0.898 54.934 54.000 0.060 0.000 0.907 302 D CB -0.004 40.830 40.800 0.055 0.000 0.891 302 D HN 0.299 nan 8.370 nan 0.000 0.531 303 G N -0.130 108.725 108.800 0.092 0.000 2.176 303 G HA2 -0.290 3.673 3.960 0.004 0.000 0.253 303 G HA3 -0.290 3.673 3.960 0.004 0.000 0.253 303 G C 0.538 175.540 174.900 0.170 0.000 0.979 303 G CA 0.656 45.825 45.100 0.115 0.000 0.641 303 G HN 0.831 nan 8.290 nan 0.000 0.530 304 T N -0.968 113.684 114.554 0.162 0.000 2.849 304 T HA 0.696 5.048 4.350 0.004 0.000 0.284 304 T C 0.196 175.025 174.700 0.215 0.000 1.004 304 T CA -0.367 61.866 62.100 0.222 0.000 1.021 304 T CB 1.977 70.953 68.868 0.180 0.000 1.013 304 T HN 0.648 nan 8.240 nan 0.000 0.527 305 I N 1.623 122.336 120.570 0.239 0.000 2.497 305 I HA 0.388 4.560 4.170 0.004 0.000 0.284 305 I C -0.019 176.315 176.117 0.361 0.000 1.060 305 I CA -0.819 60.598 61.300 0.196 0.000 1.071 305 I CB 1.653 39.626 38.000 -0.045 0.000 1.216 305 I HN 0.560 nan 8.210 nan 0.000 0.442 306 R N 3.480 124.200 120.500 0.367 0.000 2.562 306 R HA 0.628 4.971 4.340 0.004 0.000 0.298 306 R C -0.743 175.598 176.300 0.069 0.000 0.961 306 R CA -0.721 55.538 56.100 0.265 0.000 0.881 306 R CB 2.630 33.009 30.300 0.132 0.000 1.159 306 R HN 0.515 nan 8.270 nan 0.000 0.450 307 S N 1.714 117.319 115.700 -0.158 0.000 2.561 307 S HA 0.166 4.638 4.470 0.004 0.000 0.303 307 S C -0.032 174.422 174.600 -0.243 0.000 1.110 307 S CA -0.484 57.420 58.200 -0.493 0.000 1.034 307 S CB 0.694 63.172 63.200 -1.203 0.000 1.010 307 S HN 0.770 nan 8.310 nan 0.000 0.482 308 N N 2.993 121.476 118.700 -0.362 0.000 2.710 308 N HA -0.206 4.536 4.740 0.004 0.000 0.249 308 N C 0.887 176.213 175.510 -0.307 0.000 1.059 308 N CA 2.149 54.910 53.050 -0.482 0.000 0.720 308 N CB -1.227 36.574 38.487 -1.144 0.000 0.983 308 N HN 1.492 nan 8.380 nan 0.000 0.544 309 G N -3.276 105.428 108.800 -0.159 0.000 2.253 309 G HA2 -0.284 3.679 3.960 0.004 0.000 0.251 309 G HA3 -0.284 3.679 3.960 0.004 0.000 0.251 309 G C 0.261 175.156 174.900 -0.008 0.000 0.998 309 G CA 0.495 45.548 45.100 -0.080 0.000 0.621 309 G HN 0.644 nan 8.290 nan 0.000 0.524 310 S N -0.724 114.989 115.700 0.023 0.000 2.690 310 S HA 0.638 5.110 4.470 0.004 0.000 0.291 310 S C 0.265 174.985 174.600 0.200 0.000 1.138 310 S CA -0.187 58.088 58.200 0.124 0.000 1.013 310 S CB 1.722 65.029 63.200 0.177 0.000 1.053 310 S HN 0.582 nan 8.310 nan 0.000 0.539 311 c N 2.382 121.137 118.600 0.258 0.000 2.350 311 c HA 0.452 5.024 4.570 0.004 0.000 0.348 311 c C 0.288 174.602 174.090 0.373 0.000 1.260 311 c CA -0.750 55.766 56.329 0.311 0.000 1.966 311 c CB -0.027 42.647 42.510 0.274 0.000 2.380 311 c HN 0.768 nan 8.230 nan 0.000 0.535 312 L N 4.365 125.814 121.223 0.376 0.000 2.562 312 L HA 0.228 4.570 4.340 0.004 0.000 0.271 312 L C 0.264 177.365 176.870 0.384 0.000 1.167 312 L CA 1.617 56.575 54.840 0.196 0.000 0.917 312 L CB 0.072 41.938 42.059 -0.322 0.000 1.187 312 L HN 0.824 nan 8.230 nan 0.000 0.482 313 T N 2.970 117.721 114.554 0.329 0.000 2.921 313 T HA 0.241 4.594 4.350 0.004 0.000 0.297 313 T C -0.230 174.599 174.700 0.216 0.000 1.013 313 T CA -0.540 61.733 62.100 0.289 0.000 0.990 313 T CB 1.416 70.403 68.868 0.198 0.000 1.023 313 T HN 0.624 nan 8.240 nan 0.000 0.447 314 T N 1.508 116.136 114.554 0.122 0.000 2.897 314 T HA 0.218 4.570 4.350 0.004 0.000 0.294 314 T C 0.854 175.422 174.700 -0.220 0.000 1.004 314 T CA -0.299 61.786 62.100 -0.025 0.000 1.106 314 T CB 0.266 69.030 68.868 -0.173 0.000 0.949 314 T HN 0.633 nan 8.240 nan 0.000 0.520 315 Y N 4.153 124.222 120.300 -0.384 0.000 2.242 315 Y HA 0.284 4.836 4.550 0.004 0.000 0.291 315 Y C 1.180 176.763 175.900 -0.528 0.000 1.137 315 Y CA 1.794 59.583 58.100 -0.517 0.000 1.181 315 Y CB -0.123 37.798 38.460 -0.897 0.000 0.989 315 Y HN 0.840 nan 8.280 nan 0.000 0.527 316 G N -2.553 105.915 108.800 -0.554 0.000 2.604 316 G HA2 0.182 4.145 3.960 0.004 0.000 0.242 316 G HA3 0.182 4.145 3.960 0.004 0.000 0.242 316 G C -1.494 172.786 174.900 -1.032 0.000 1.208 316 G CA -0.377 44.182 45.100 -0.901 0.000 0.912 316 G HN 0.026 nan 8.290 nan 0.000 0.502 317 Y N 0.435 120.691 120.300 -0.073 0.000 2.721 317 Y HA 0.527 5.079 4.550 0.004 0.000 0.251 317 Y C 0.454 176.328 175.900 -0.042 0.000 1.136 317 Y CA -0.495 57.560 58.100 -0.075 0.000 1.142 317 Y CB 1.182 39.586 38.460 -0.093 0.000 1.212 317 Y HN 0.297 nan 8.280 nan 0.000 0.565 318 T N 0.849 115.413 114.554 0.017 0.000 2.893 318 T HA 0.659 5.012 4.350 0.004 0.000 0.293 318 T C -0.002 174.704 174.700 0.009 0.000 1.027 318 T CA -0.830 61.287 62.100 0.028 0.000 0.988 318 T CB 1.690 70.580 68.868 0.037 0.000 1.043 318 T HN 0.248 nan 8.240 nan 0.000 0.461 319 A N 1.318 124.146 122.820 0.012 0.000 2.561 319 A HA 0.479 4.802 4.320 0.004 0.000 0.251 319 A C 1.541 179.134 177.584 0.015 0.000 1.062 319 A CA 0.816 52.859 52.037 0.011 0.000 0.761 319 A CB -1.042 17.964 19.000 0.009 0.000 0.986 319 A HN 1.755 nan 8.150 nan 0.000 0.510 320 G N 0.865 109.677 108.800 0.020 0.000 2.211 320 G HA2 -0.042 3.921 3.960 0.004 0.000 0.201 320 G HA3 -0.042 3.921 3.960 0.004 0.000 0.201 320 G C 0.428 175.349 174.900 0.035 0.000 0.997 320 G CA 0.340 45.457 45.100 0.028 0.000 0.652 320 G HN 2.201 nan 8.290 nan 0.000 0.500 321 V N -0.207 119.715 119.914 0.015 0.000 2.953 321 V HA 0.792 4.915 4.120 0.004 0.000 0.304 321 V C 0.692 176.790 176.094 0.007 0.000 1.073 321 V CA -0.951 61.337 62.300 -0.020 0.000 1.064 321 V CB 0.564 32.376 31.823 -0.020 0.000 1.047 321 V HN 1.020 nan 8.190 nan 0.000 0.478 322 Y N 1.320 121.588 120.300 -0.054 0.000 2.334 322 Y HA 0.795 5.347 4.550 0.004 0.000 0.325 322 Y C -0.066 175.867 175.900 0.055 0.000 1.308 322 Y CA -1.455 56.633 58.100 -0.019 0.000 1.389 322 Y CB 0.497 38.917 38.460 -0.067 0.000 1.328 322 Y HN 0.463 nan 8.280 nan 0.000 0.532 323 V N 4.058 124.125 119.914 0.255 0.000 2.483 323 V HA 0.462 4.584 4.120 0.004 0.000 0.295 323 V C 0.151 176.413 176.094 0.280 0.000 1.035 323 V CA -0.816 61.596 62.300 0.186 0.000 0.896 323 V CB 1.142 32.998 31.823 0.054 0.000 0.986 323 V HN 0.944 nan 8.190 nan 0.000 0.447 324 M N 3.764 123.529 119.600 0.276 0.000 2.691 324 M HA 0.762 5.244 4.480 0.004 0.000 0.293 324 M C -1.431 175.038 176.300 0.281 0.000 1.259 324 M CA -0.852 54.640 55.300 0.320 0.000 0.827 324 M CB 2.207 35.082 32.600 0.458 0.000 1.753 324 M HN 0.424 nan 8.290 nan 0.000 0.465 325 I N 1.320 122.047 120.570 0.261 0.000 2.440 325 I HA 0.664 4.836 4.170 0.004 0.000 0.294 325 I C -1.858 174.457 176.117 0.330 0.000 0.995 325 I CA -0.309 61.151 61.300 0.266 0.000 1.306 325 I CB 1.054 39.133 38.000 0.132 0.000 1.407 325 I HN 0.655 nan 8.210 nan 0.000 0.501 326 F N 5.565 125.612 119.950 0.161 0.000 2.650 326 F HA 0.237 4.766 4.527 0.004 0.000 0.310 326 F C -0.408 175.464 175.800 0.119 0.000 1.112 326 F CA -0.952 57.127 58.000 0.132 0.000 0.986 326 F CB 1.102 40.170 39.000 0.113 0.000 1.285 326 F HN 0.481 nan 8.300 nan 0.000 0.440 327 D N 3.167 123.597 120.400 0.051 0.000 2.752 327 D HA -0.125 4.517 4.640 0.004 0.000 0.225 327 D C 0.920 177.391 176.300 0.285 0.000 1.104 327 D CA 0.588 54.670 54.000 0.137 0.000 0.832 327 D CB 0.967 41.791 40.800 0.041 0.000 1.161 327 D HN 0.671 nan 8.370 nan 0.000 0.505 328 c N 3.865 122.576 118.600 0.185 0.000 2.446 328 c HA -0.040 4.533 4.570 0.004 0.000 0.279 328 c C 2.146 176.317 174.090 0.135 0.000 1.366 328 c CA -0.091 56.338 56.329 0.166 0.000 1.763 328 c CB -0.754 41.831 42.510 0.124 0.000 1.929 328 c HN 0.638 nan 8.230 nan 0.000 0.509 329 N N 0.747 119.520 118.700 0.122 0.000 2.395 329 N HA -0.057 4.685 4.740 0.004 0.000 0.175 329 N C 1.780 177.355 175.510 0.108 0.000 1.029 329 N CA 1.771 54.877 53.050 0.093 0.000 0.897 329 N CB -0.474 38.054 38.487 0.068 0.000 0.991 329 N HN 0.696 nan 8.380 nan 0.000 0.441 330 T N -2.296 112.359 114.554 0.170 0.000 3.037 330 T HA 0.412 4.765 4.350 0.004 0.000 0.251 330 T C 0.959 175.768 174.700 0.182 0.000 1.079 330 T CA -0.211 62.004 62.100 0.192 0.000 1.067 330 T CB 0.110 69.129 68.868 0.252 0.000 0.948 330 T HN 0.121 nan 8.240 nan 0.000 0.496 331 A N 1.703 124.639 122.820 0.194 0.000 2.448 331 A HA 0.510 4.832 4.320 0.004 0.000 0.239 331 A C 0.481 178.016 177.584 -0.083 0.000 1.080 331 A CA -0.473 51.515 52.037 -0.082 0.000 0.779 331 A CB -0.026 18.966 19.000 -0.014 0.000 1.026 331 A HN 0.337 nan 8.150 nan 0.000 0.499 332 V N 3.475 123.297 119.914 -0.153 0.000 2.493 332 V HA -0.035 4.087 4.120 0.004 0.000 0.292 332 V C 1.912 177.974 176.094 -0.054 0.000 1.016 332 V CA 0.555 62.805 62.300 -0.085 0.000 1.097 332 V CB -0.005 31.775 31.823 -0.072 0.000 0.947 332 V HN 1.037 nan 8.190 nan 0.000 0.479 333 R N 3.241 123.722 120.500 -0.033 0.000 2.096 333 R HA -0.215 4.128 4.340 0.004 0.000 0.240 333 R C 1.916 178.189 176.300 -0.046 0.000 1.139 333 R CA 2.251 58.338 56.100 -0.022 0.000 0.952 333 R CB 0.073 30.362 30.300 -0.017 0.000 0.854 333 R HN 0.823 nan 8.270 nan 0.000 0.436 334 E N -0.253 119.913 120.200 -0.056 0.000 2.160 334 E HA -0.159 4.193 4.350 0.004 0.000 0.195 334 E C 1.639 178.179 176.600 -0.100 0.000 0.991 334 E CA 1.377 57.732 56.400 -0.076 0.000 0.810 334 E CB -0.122 29.533 29.700 -0.075 0.000 0.742 334 E HN 0.442 nan 8.360 nan 0.000 0.466 335 A N 0.305 123.089 122.820 -0.061 0.000 2.168 335 A HA -0.082 4.241 4.320 0.004 0.000 0.215 335 A C 2.084 179.558 177.584 -0.183 0.000 1.152 335 A CA 1.591 53.539 52.037 -0.148 0.000 0.716 335 A CB -0.533 18.372 19.000 -0.159 0.000 0.794 335 A HN 0.342 nan 8.150 nan 0.000 0.465 336 T N -3.247 111.240 114.554 -0.110 0.000 3.054 336 T HA 0.381 4.734 4.350 0.004 0.000 0.255 336 T C 0.284 174.971 174.700 -0.022 0.000 1.035 336 T CA -0.318 61.812 62.100 0.051 0.000 0.941 336 T CB -0.177 68.759 68.868 0.112 0.000 1.026 336 T HN 0.064 nan 8.240 nan 0.000 0.533 337 I N 1.859 122.242 120.570 -0.311 0.000 2.353 337 I HA 0.509 4.682 4.170 0.004 0.000 0.293 337 I C -0.892 174.815 176.117 -0.684 0.000 0.992 337 I CA -1.599 59.538 61.300 -0.271 0.000 1.268 337 I CB 0.559 38.455 38.000 -0.173 0.000 1.387 337 I HN 0.342 nan 8.210 nan 0.000 0.478 338 W N 4.170 125.447 121.300 -0.039 0.000 3.022 338 W HA 0.527 5.189 4.660 0.003 0.000 0.335 338 W C -0.526 175.962 176.519 -0.050 0.000 1.133 338 W CA -0.532 56.763 57.345 -0.082 0.000 1.219 338 W CB 1.195 30.575 29.460 -0.133 0.000 1.409 338 W HN 0.332 nan 8.180 nan 0.000 0.507 339 Q N 2.402 122.296 119.800 0.155 0.000 2.293 339 Q HA 0.585 4.927 4.340 0.004 0.000 0.261 339 Q C -0.661 175.358 176.000 0.031 0.000 0.960 339 Q CA -0.782 55.108 55.803 0.145 0.000 0.882 339 Q CB 2.203 31.090 28.738 0.248 0.000 1.275 339 Q HN 0.388 nan 8.270 nan 0.000 0.445 340 I N 2.607 123.253 120.570 0.126 0.000 2.307 340 I HA 0.261 4.434 4.170 0.004 0.000 0.289 340 I C -0.676 175.618 176.117 0.295 0.000 1.021 340 I CA -0.671 60.688 61.300 0.099 0.000 1.224 340 I CB 0.466 38.522 38.000 0.092 0.000 1.376 340 I HN 0.378 nan 8.210 nan 0.000 0.470 341 W N 4.021 125.387 121.300 0.111 0.000 2.303 341 W HA 0.332 4.994 4.660 0.004 0.000 0.334 341 W C 1.475 178.057 176.519 0.104 0.000 1.197 341 W CA -1.103 56.303 57.345 0.103 0.000 1.262 341 W CB 0.551 30.075 29.460 0.107 0.000 1.153 341 W HN 0.603 nan 8.180 nan 0.000 0.596 342 G N 1.403 110.395 108.800 0.320 0.000 2.470 342 G HA2 -0.298 3.665 3.960 0.004 0.000 0.220 342 G HA3 -0.298 3.665 3.960 0.004 0.000 0.220 342 G C 0.819 175.853 174.900 0.225 0.000 1.121 342 G CA 0.883 46.113 45.100 0.216 0.000 0.766 342 G HN 0.529 nan 8.290 nan 0.000 0.553 343 N N -0.594 118.273 118.700 0.278 0.000 2.313 343 N HA 0.346 5.088 4.740 0.004 0.000 0.207 343 N C 1.330 176.995 175.510 0.258 0.000 1.141 343 N CA 0.576 53.775 53.050 0.249 0.000 0.830 343 N CB 0.349 38.972 38.487 0.226 0.000 1.008 343 N HN 0.321 nan 8.380 nan 0.000 0.481 344 G N -1.365 107.594 108.800 0.265 0.000 2.254 344 G HA2 -0.263 3.699 3.960 0.004 0.000 0.225 344 G HA3 -0.263 3.699 3.960 0.004 0.000 0.225 344 G C 0.151 175.190 174.900 0.232 0.000 1.003 344 G CA 0.117 45.346 45.100 0.216 0.000 0.622 344 G HN 0.419 nan 8.290 nan 0.000 0.507 345 T N 1.832 116.516 114.554 0.217 0.000 2.901 345 T HA 0.554 4.907 4.350 0.004 0.000 0.301 345 T C 0.405 175.027 174.700 -0.130 0.000 1.012 345 T CA 0.462 62.596 62.100 0.057 0.000 1.135 345 T CB 0.982 69.816 68.868 -0.057 0.000 0.936 345 T HN 0.335 nan 8.240 nan 0.000 0.539 346 I N 3.998 124.507 120.570 -0.103 0.000 2.389 346 I HA 0.515 4.687 4.170 0.004 0.000 0.288 346 I C -0.379 175.657 176.117 -0.136 0.000 0.999 346 I CA -0.728 60.452 61.300 -0.201 0.000 1.129 346 I CB 1.528 39.348 38.000 -0.299 0.000 1.288 346 I HN 0.506 nan 8.210 nan 0.000 0.444 347 I N 5.665 126.122 120.570 -0.189 0.000 2.569 347 I HA 0.382 4.554 4.170 0.004 0.000 0.296 347 I C -0.627 175.457 176.117 -0.056 0.000 1.028 347 I CA -0.483 60.706 61.300 -0.184 0.000 1.082 347 I CB 2.112 39.801 38.000 -0.517 0.000 1.264 347 I HN 0.581 nan 8.210 nan 0.000 0.429 348 N N 7.651 126.218 118.700 -0.221 0.000 2.527 348 N HA 0.454 5.197 4.740 0.004 0.000 0.236 348 N C -2.236 173.101 175.510 -0.288 0.000 0.999 348 N CA -1.921 50.781 53.050 -0.581 0.000 0.935 348 N CB 1.517 39.405 38.487 -0.999 0.000 1.132 348 N HN 0.244 nan 8.380 nan 0.000 0.511 349 P HA -0.153 nan 4.420 nan 0.000 0.215 349 P C 1.209 178.462 177.300 -0.078 0.000 1.153 349 P CA 0.861 63.912 63.100 -0.081 0.000 0.853 349 P CB 0.265 31.940 31.700 -0.042 0.000 0.788 350 R N 0.819 121.255 120.500 -0.107 0.000 2.083 350 R HA -0.116 4.226 4.340 0.004 0.000 0.237 350 R C 2.303 178.589 176.300 -0.024 0.000 1.137 350 R CA 2.528 58.583 56.100 -0.076 0.000 0.951 350 R CB -1.535 28.715 30.300 -0.083 0.000 0.851 350 R HN 0.250 nan 8.270 nan 0.000 0.434 351 S N -0.628 115.098 115.700 0.043 0.000 2.496 351 S HA -0.031 4.441 4.470 0.004 0.000 0.224 351 S C 0.875 175.485 174.600 0.017 0.000 0.996 351 S CA 0.588 58.853 58.200 0.109 0.000 0.927 351 S CB -0.402 62.854 63.200 0.094 0.000 0.774 351 S HN 0.614 nan 8.310 nan 0.000 0.524 352 N N 0.246 118.932 118.700 -0.024 0.000 2.708 352 N HA -0.138 4.604 4.740 0.004 0.000 0.251 352 N C -0.795 174.700 175.510 -0.025 0.000 1.123 352 N CA 0.658 53.698 53.050 -0.016 0.000 0.739 352 N CB -1.070 37.422 38.487 0.010 0.000 1.113 352 N HN 0.519 nan 8.380 nan 0.000 0.561 353 L N 0.218 121.414 121.223 -0.044 0.000 2.331 353 L HA 0.745 5.087 4.340 0.004 0.000 0.268 353 L C 0.577 177.432 176.870 -0.025 0.000 1.015 353 L CA -1.038 53.783 54.840 -0.031 0.000 0.807 353 L CB 1.721 43.769 42.059 -0.018 0.000 1.293 353 L HN -0.071 nan 8.230 nan 0.000 0.451 354 V N -0.490 119.426 119.914 0.004 0.000 2.864 354 V HA 0.512 4.634 4.120 0.004 0.000 0.314 354 V C -0.544 175.620 176.094 0.116 0.000 1.073 354 V CA -1.077 61.245 62.300 0.036 0.000 0.956 354 V CB 1.942 33.725 31.823 -0.067 0.000 1.023 354 V HN 0.555 nan 8.190 nan 0.000 0.435 355 L N 3.521 124.814 121.223 0.117 0.000 2.455 355 L HA 0.695 5.037 4.340 0.004 0.000 0.272 355 L C 0.302 177.329 176.870 0.261 0.000 1.174 355 L CA 1.190 56.024 54.840 -0.010 0.000 0.869 355 L CB 0.109 41.842 42.059 -0.544 0.000 1.130 355 L HN 1.295 nan 8.230 nan 0.000 0.474 356 A N 4.420 127.389 122.820 0.249 0.000 2.515 356 A HA 0.874 5.196 4.320 0.004 0.000 0.298 356 A C -1.103 176.652 177.584 0.283 0.000 1.059 356 A CA -0.207 52.001 52.037 0.286 0.000 0.698 356 A CB 1.462 20.537 19.000 0.125 0.000 1.289 356 A HN 1.083 nan 8.150 nan 0.000 0.404 357 A N 1.233 124.189 122.820 0.227 0.000 2.316 357 A HA 0.554 4.876 4.320 0.004 0.000 0.324 357 A C 1.042 178.659 177.584 0.055 0.000 1.375 357 A CA 0.208 52.333 52.037 0.146 0.000 0.882 357 A CB -0.136 18.933 19.000 0.116 0.000 1.152 357 A HN 1.823 nan 8.150 nan 0.000 0.512 358 S N 1.388 117.121 115.700 0.054 0.000 2.423 358 S HA 0.005 4.477 4.470 0.004 0.000 0.231 358 S C 0.919 175.526 174.600 0.012 0.000 1.014 358 S CA 1.225 59.441 58.200 0.026 0.000 0.965 358 S CB -0.120 63.097 63.200 0.029 0.000 0.785 358 S HN 0.532 nan 8.310 nan 0.000 0.495 359 S N -0.430 115.281 115.700 0.018 0.000 2.638 359 S HA 0.696 5.168 4.470 0.004 0.000 0.302 359 S C 0.573 175.175 174.600 0.004 0.000 1.096 359 S CA -0.459 57.745 58.200 0.006 0.000 0.953 359 S CB 1.761 64.969 63.200 0.012 0.000 1.107 359 S HN 0.420 nan 8.310 nan 0.000 0.503 360 G N 0.800 109.594 108.800 -0.011 0.000 3.605 360 G HA2 0.358 4.320 3.960 0.004 0.000 0.277 360 G HA3 0.358 4.320 3.960 0.004 0.000 0.277 360 G C 0.197 175.089 174.900 -0.013 0.000 1.093 360 G CA -0.328 44.760 45.100 -0.020 0.000 0.821 360 G HN 0.628 nan 8.290 nan 0.000 0.532 361 I N -2.108 118.461 120.570 -0.002 0.000 2.676 361 I HA 0.644 4.816 4.170 0.004 0.000 0.309 361 I C 0.121 176.237 176.117 -0.002 0.000 0.990 361 I CA -1.489 59.803 61.300 -0.014 0.000 1.168 361 I CB 1.431 39.424 38.000 -0.012 0.000 1.343 361 I HN -0.006 nan 8.210 nan 0.000 0.482 362 K N 2.395 122.758 120.400 -0.062 0.000 2.355 362 K HA 0.496 4.818 4.320 0.004 0.000 0.270 362 K C 0.786 177.460 176.600 0.122 0.000 1.003 362 K CA 0.118 56.362 56.287 -0.072 0.000 0.957 362 K CB 0.506 32.711 32.500 -0.491 0.000 0.939 362 K HN 1.122 nan 8.250 nan 0.000 0.482 363 G N 1.161 110.191 108.800 0.383 0.000 2.217 363 G HA2 -0.266 3.696 3.960 0.004 0.000 0.246 363 G HA3 -0.266 3.696 3.960 0.004 0.000 0.246 363 G C 0.062 175.079 174.900 0.194 0.000 0.990 363 G CA 0.206 45.542 45.100 0.393 0.000 0.627 363 G HN 0.728 nan 8.290 nan 0.000 0.522 364 T N 2.936 117.580 114.554 0.150 0.000 2.831 364 T HA 0.399 4.752 4.350 0.004 0.000 0.291 364 T C 0.843 175.603 174.700 0.099 0.000 0.981 364 T CA 1.121 63.281 62.100 0.100 0.000 1.174 364 T CB 0.695 69.615 68.868 0.087 0.000 0.929 364 T HN 0.325 nan 8.240 nan 0.000 0.532 365 T N 5.430 120.020 114.554 0.059 0.000 2.901 365 T HA 0.242 4.594 4.350 0.004 0.000 0.301 365 T C 0.740 175.484 174.700 0.073 0.000 1.012 365 T CA -0.443 61.684 62.100 0.045 0.000 1.135 365 T CB 0.205 69.068 68.868 -0.008 0.000 0.936 365 T HN 0.322 nan 8.240 nan 0.000 0.539 366 L N 3.597 124.865 121.223 0.075 0.000 2.395 366 L HA 0.515 4.857 4.340 0.004 0.000 0.269 366 L C 1.052 177.974 176.870 0.087 0.000 1.133 366 L CA -0.561 54.325 54.840 0.078 0.000 0.812 366 L CB 0.736 42.791 42.059 -0.006 0.000 1.125 366 L HN 0.789 nan 8.230 nan 0.000 0.452 367 T N -1.361 113.245 114.554 0.088 0.000 2.865 367 T HA 0.623 4.976 4.350 0.004 0.000 0.294 367 T C -0.449 174.300 174.700 0.082 0.000 1.119 367 T CA -0.867 61.288 62.100 0.092 0.000 1.007 367 T CB 1.729 70.646 68.868 0.081 0.000 1.225 367 T HN 0.361 nan 8.240 nan 0.000 0.515 368 V N -0.316 119.641 119.914 0.072 0.000 2.539 368 V HA 0.827 4.949 4.120 0.004 0.000 0.292 368 V C -0.677 175.441 176.094 0.040 0.000 1.045 368 V CA -0.674 61.669 62.300 0.072 0.000 0.945 368 V CB 1.081 32.936 31.823 0.052 0.000 0.993 368 V HN 0.980 nan 8.190 nan 0.000 0.464 369 Q N 1.040 120.859 119.800 0.031 0.000 2.565 369 Q HA 0.450 4.792 4.340 0.004 0.000 0.294 369 Q C -0.627 175.366 176.000 -0.013 0.000 1.005 369 Q CA -0.703 55.106 55.803 0.010 0.000 0.771 369 Q CB 2.061 30.806 28.738 0.012 0.000 1.486 369 Q HN 0.857 nan 8.270 nan 0.000 0.422 370 T N 1.545 116.086 114.554 -0.022 0.000 2.916 370 T HA 0.095 4.447 4.350 0.004 0.000 0.303 370 T C 0.365 175.013 174.700 -0.086 0.000 1.025 370 T CA -0.318 61.758 62.100 -0.039 0.000 1.142 370 T CB -0.027 68.824 68.868 -0.029 0.000 0.947 370 T HN 0.303 nan 8.240 nan 0.000 0.544 371 L N 4.609 125.760 121.223 -0.120 0.000 2.667 371 L HA 0.076 4.418 4.340 0.004 0.000 0.278 371 L C 0.813 177.445 176.870 -0.397 0.000 1.217 371 L CA 0.703 55.391 54.840 -0.254 0.000 0.935 371 L CB -0.052 41.871 42.059 -0.225 0.000 1.193 371 L HN 0.824 nan 8.230 nan 0.000 0.493 372 D N 2.455 122.551 120.400 -0.506 0.000 2.530 372 D HA -0.022 4.620 4.640 0.004 0.000 0.290 372 D C 0.134 176.292 176.300 -0.237 0.000 1.398 372 D CA -0.067 53.706 54.000 -0.378 0.000 0.848 372 D CB -0.492 40.239 40.800 -0.115 0.000 1.279 372 D HN 0.518 nan 8.370 nan 0.000 0.483 373 Y N 0.124 120.419 120.300 -0.008 0.000 4.490 373 Y HA -0.259 4.294 4.550 0.005 0.000 0.233 373 Y C 0.696 176.547 175.900 -0.081 0.000 1.101 373 Y CA 0.681 58.760 58.100 -0.036 0.000 2.010 373 Y CB -2.944 35.486 38.460 -0.051 0.000 1.622 373 Y HN 0.283 nan 8.280 nan 0.000 0.675 374 T N -3.148 111.407 114.554 0.001 0.000 2.847 374 T HA 0.484 4.836 4.350 0.004 0.000 0.279 374 T C 1.120 175.768 174.700 -0.087 0.000 0.984 374 T CA -0.702 61.371 62.100 -0.044 0.000 0.988 374 T CB 1.466 70.304 68.868 -0.051 0.000 1.040 374 T HN 0.002 nan 8.240 nan 0.000 0.528 375 L N 1.600 122.759 121.223 -0.106 0.000 2.079 375 L HA 0.121 4.463 4.340 0.004 0.000 0.210 375 L C 2.676 179.406 176.870 -0.233 0.000 1.081 375 L CA 2.102 56.854 54.840 -0.146 0.000 0.752 375 L CB -1.387 40.599 42.059 -0.122 0.000 0.896 375 L HN 1.043 nan 8.230 nan 0.000 0.433 376 G N -1.976 106.709 108.800 -0.192 0.000 2.679 376 G HA2 -0.155 3.808 3.960 0.004 0.000 0.212 376 G HA3 -0.155 3.808 3.960 0.004 0.000 0.212 376 G C 1.187 175.928 174.900 -0.265 0.000 1.137 376 G CA 0.107 45.069 45.100 -0.231 0.000 0.787 376 G HN 0.520 nan 8.290 nan 0.000 0.534 377 Q N -0.033 119.638 119.800 -0.216 0.000 2.198 377 Q HA 0.233 4.576 4.340 0.004 0.000 0.209 377 Q C 0.802 176.656 176.000 -0.242 0.000 0.848 377 Q CA -0.305 55.439 55.803 -0.099 0.000 0.974 377 Q CB 1.416 30.143 28.738 -0.019 0.000 1.115 377 Q HN 0.267 nan 8.270 nan 0.000 0.494 378 G N 0.475 108.961 108.800 -0.524 0.000 2.343 378 G HA2 0.450 4.412 3.960 0.004 0.000 0.319 378 G HA3 0.450 4.412 3.960 0.004 0.000 0.319 378 G C -1.542 172.920 174.900 -0.730 0.000 1.126 378 G CA -0.299 44.572 45.100 -0.382 0.000 0.889 378 G HN 0.094 nan 8.290 nan 0.000 0.457 379 W N 0.792 122.095 121.300 0.006 0.000 3.031 379 W HA 0.631 5.293 4.660 0.004 0.000 0.337 379 W C -0.962 175.565 176.519 0.014 0.000 1.187 379 W CA -0.968 56.367 57.345 -0.016 0.000 1.166 379 W CB 2.542 31.951 29.460 -0.084 0.000 1.437 379 W HN 0.472 nan 8.180 nan 0.000 0.551 380 L N 2.417 123.802 121.223 0.269 0.000 2.476 380 L HA 0.837 5.179 4.340 0.004 0.000 0.269 380 L C -0.768 176.190 176.870 0.146 0.000 0.965 380 L CA -0.646 54.298 54.840 0.172 0.000 0.845 380 L CB 1.336 43.470 42.059 0.125 0.000 1.259 380 L HN 0.518 nan 8.230 nan 0.000 0.403 381 A N 3.477 126.366 122.820 0.116 0.000 2.320 381 A HA 0.899 5.221 4.320 0.004 0.000 0.287 381 A C 0.270 177.908 177.584 0.090 0.000 1.181 381 A CA 0.444 52.536 52.037 0.092 0.000 0.831 381 A CB 0.136 19.178 19.000 0.070 0.000 1.102 381 A HN 1.419 nan 8.150 nan 0.000 0.513 382 G N 1.422 110.277 108.800 0.091 0.000 2.376 382 G HA2 0.241 4.203 3.960 0.004 0.000 0.302 382 G HA3 0.241 4.203 3.960 0.004 0.000 0.302 382 G C -0.157 174.788 174.900 0.074 0.000 1.586 382 G CA -0.696 44.449 45.100 0.076 0.000 0.907 382 G HN 0.412 nan 8.290 nan 0.000 0.655 383 N N -0.163 118.574 118.700 0.062 0.000 2.453 383 N HA -0.026 4.716 4.740 0.004 0.000 0.183 383 N C 0.208 175.745 175.510 0.045 0.000 1.041 383 N CA 0.819 53.903 53.050 0.057 0.000 0.900 383 N CB 0.297 38.812 38.487 0.046 0.000 0.961 383 N HN 0.580 nan 8.380 nan 0.000 0.443 384 D N 0.132 120.553 120.400 0.035 0.000 2.428 384 D HA 0.078 4.720 4.640 0.004 0.000 0.221 384 D C 0.780 177.085 176.300 0.009 0.000 1.123 384 D CA -0.135 53.876 54.000 0.018 0.000 0.869 384 D CB 0.553 41.360 40.800 0.011 0.000 1.032 384 D HN 0.127 nan 8.370 nan 0.000 0.506 385 T N 0.554 115.113 114.554 0.007 0.000 3.129 385 T HA 0.329 4.682 4.350 0.004 0.000 0.251 385 T C 0.911 175.570 174.700 -0.068 0.000 1.117 385 T CA -0.217 61.878 62.100 -0.009 0.000 1.034 385 T CB 0.080 68.958 68.868 0.017 0.000 0.968 385 T HN 0.328 nan 8.240 nan 0.000 0.526 386 A N 2.987 125.767 122.820 -0.068 0.000 2.407 386 A HA 0.560 4.882 4.320 0.004 0.000 0.248 386 A C -2.155 175.325 177.584 -0.172 0.000 1.082 386 A CA -1.447 50.523 52.037 -0.112 0.000 0.785 386 A CB -0.191 18.769 19.000 -0.067 0.000 1.020 386 A HN 0.298 nan 8.150 nan 0.000 0.489 387 P HA 0.175 nan 4.420 nan 0.000 0.267 387 P C -0.552 176.678 177.300 -0.116 0.000 1.200 387 P CA -0.130 62.776 63.100 -0.323 0.000 0.772 387 P CB 0.324 31.742 31.700 -0.470 0.000 0.855 388 R N 2.022 122.488 120.500 -0.057 0.000 2.288 388 R HA 0.202 4.545 4.340 0.004 0.000 0.330 388 R C 0.100 176.411 176.300 0.018 0.000 1.069 388 R CA -0.133 55.955 56.100 -0.021 0.000 0.941 388 R CB -0.926 29.357 30.300 -0.028 0.000 0.998 388 R HN 0.420 nan 8.270 nan 0.000 0.452 389 E N 1.160 121.371 120.200 0.018 0.000 2.194 389 E HA 0.244 4.596 4.350 0.004 0.000 0.284 389 E C -0.198 176.433 176.600 0.053 0.000 1.035 389 E CA 0.058 56.483 56.400 0.043 0.000 0.836 389 E CB 0.817 30.530 29.700 0.022 0.000 1.070 389 E HN 0.688 nan 8.360 nan 0.000 0.401 390 T N -0.446 114.164 114.554 0.094 0.000 2.812 390 T HA 0.557 4.909 4.350 0.004 0.000 0.294 390 T C -0.260 174.525 174.700 0.141 0.000 1.159 390 T CA -0.979 61.177 62.100 0.095 0.000 1.008 390 T CB 1.654 70.561 68.868 0.066 0.000 1.289 390 T HN 0.165 nan 8.240 nan 0.000 0.514 391 T N 1.248 115.859 114.554 0.095 0.000 2.855 391 T HA 0.645 4.997 4.350 0.004 0.000 0.281 391 T C -0.425 174.242 174.700 -0.055 0.000 1.007 391 T CA -0.625 61.483 62.100 0.014 0.000 1.009 391 T CB 0.481 69.246 68.868 -0.171 0.000 0.983 391 T HN 0.556 nan 8.240 nan 0.000 0.455 392 I N 3.486 124.022 120.570 -0.056 0.000 2.390 392 I HA 0.332 4.504 4.170 0.004 0.000 0.283 392 I C -0.854 175.266 176.117 0.006 0.000 1.016 392 I CA -0.843 60.462 61.300 0.007 0.000 1.151 392 I CB 0.731 38.677 38.000 -0.091 0.000 1.293 392 I HN 0.587 nan 8.210 nan 0.000 0.458 393 Y N 4.362 124.808 120.300 0.244 0.000 2.299 393 Y HA 0.615 5.167 4.550 0.003 0.000 0.326 393 Y C 1.019 177.041 175.900 0.205 0.000 1.164 393 Y CA 0.057 58.270 58.100 0.188 0.000 1.234 393 Y CB 1.563 40.088 38.460 0.108 0.000 1.219 393 Y HN 0.630 nan 8.280 nan 0.000 0.497 394 G N 1.161 110.074 108.800 0.188 0.000 3.214 394 G HA2 0.229 4.191 3.960 0.004 0.000 0.188 394 G HA3 0.229 4.191 3.960 0.004 0.000 0.188 394 G C -1.353 173.460 174.900 -0.145 0.000 1.126 394 G CA -0.862 44.087 45.100 -0.252 0.000 0.796 394 G HN 0.381 nan 8.290 nan 0.000 0.631 395 F N 2.231 121.902 119.950 -0.465 0.000 2.579 395 F HA 0.105 4.633 4.527 0.002 0.000 0.397 395 F C 1.749 177.471 175.800 -0.130 0.000 1.027 395 F CA 0.757 58.590 58.000 -0.278 0.000 1.217 395 F CB 0.046 38.876 39.000 -0.282 0.000 0.986 395 F HN 0.555 nan 8.300 nan 0.000 0.551 396 R N 3.098 123.222 120.500 -0.626 0.000 3.627 396 R HA -0.312 4.030 4.340 0.004 0.000 0.281 396 R C 0.305 176.482 176.300 -0.205 0.000 1.140 396 R CA 0.979 56.786 56.100 -0.488 0.000 0.761 396 R CB -2.257 27.691 30.300 -0.588 0.000 1.181 396 R HN 0.859 nan 8.270 nan 0.000 0.472 397 D N -0.630 119.704 120.400 -0.109 0.000 2.882 397 D HA -0.188 4.454 4.640 0.004 0.000 0.229 397 D C -0.069 176.301 176.300 0.118 0.000 1.167 397 D CA 1.419 55.432 54.000 0.022 0.000 0.759 397 D CB -0.265 40.518 40.800 -0.029 0.000 1.088 397 D HN 0.413 nan 8.370 nan 0.000 0.425 398 L N -0.671 120.596 121.223 0.073 0.000 2.472 398 L HA 0.284 4.626 4.340 0.004 0.000 0.260 398 L C 0.705 177.681 176.870 0.176 0.000 1.209 398 L CA -0.444 54.465 54.840 0.116 0.000 0.817 398 L CB 0.691 42.803 42.059 0.089 0.000 1.106 398 L HN 0.127 nan 8.230 nan 0.000 0.479 399 c N 1.559 120.246 118.600 0.145 0.000 2.435 399 c HA 0.426 4.998 4.570 0.004 0.000 0.333 399 c C 0.460 174.669 174.090 0.199 0.000 1.202 399 c CA -0.864 55.522 56.329 0.096 0.000 1.830 399 c CB 1.422 43.944 42.510 0.020 0.000 2.326 399 c HN 0.731 nan 8.230 nan 0.000 0.507 400 M N 3.127 122.858 119.600 0.219 0.000 2.217 400 M HA 0.188 4.670 4.480 0.004 0.000 0.352 400 M C -0.030 176.572 176.300 0.504 0.000 1.376 400 M CA 0.960 56.393 55.300 0.223 0.000 1.107 400 M CB 0.179 32.645 32.600 -0.224 0.000 1.723 400 M HN 0.815 nan 8.290 nan 0.000 0.461 401 E N 3.008 123.503 120.200 0.491 0.000 2.293 401 E HA 0.405 4.757 4.350 0.004 0.000 0.270 401 E C -1.397 175.465 176.600 0.437 0.000 0.879 401 E CA -0.736 55.940 56.400 0.460 0.000 0.756 401 E CB 1.672 31.556 29.700 0.306 0.000 1.208 401 E HN 0.705 nan 8.360 nan 0.000 0.428 402 S N 2.052 117.884 115.700 0.219 0.000 2.480 402 S HA 0.734 5.206 4.470 0.004 0.000 0.286 402 S C -0.400 174.251 174.600 0.086 0.000 1.180 402 S CA -0.601 57.659 58.200 0.101 0.000 1.075 402 S CB 1.613 64.739 63.200 -0.124 0.000 0.996 402 S HN 0.551 nan 8.310 nan 0.000 0.487 403 A N 3.163 126.046 122.820 0.105 0.000 2.709 403 A HA 0.758 5.080 4.320 0.004 0.000 0.332 403 A C 1.162 178.781 177.584 0.059 0.000 1.241 403 A CA -0.225 51.899 52.037 0.145 0.000 0.782 403 A CB -0.547 18.688 19.000 0.391 0.000 1.109 403 A HN 2.203 nan 8.150 nan 0.000 0.472 404 G N 2.166 110.977 108.800 0.019 0.000 2.686 404 G HA2 -0.239 3.723 3.960 0.004 0.000 0.329 404 G HA3 -0.239 3.723 3.960 0.004 0.000 0.329 404 G C 1.328 176.222 174.900 -0.010 0.000 1.187 404 G CA 0.745 45.846 45.100 0.002 0.000 0.965 404 G HN 1.840 nan 8.290 nan 0.000 0.549 405 G N 0.126 108.920 108.800 -0.011 0.000 3.042 405 G HA2 0.487 4.450 3.960 0.004 0.000 0.212 405 G HA3 0.487 4.450 3.960 0.004 0.000 0.212 405 G C 0.543 175.410 174.900 -0.055 0.000 1.166 405 G CA 1.546 46.633 45.100 -0.021 0.000 0.767 405 G HN 1.139 nan 8.290 nan 0.000 0.546 406 S N -1.350 114.287 115.700 -0.105 0.000 2.638 406 S HA 0.694 5.166 4.470 0.004 0.000 0.302 406 S C -1.249 173.106 174.600 -0.408 0.000 1.096 406 S CA -0.661 57.379 58.200 -0.267 0.000 0.953 406 S CB 2.638 65.630 63.200 -0.348 0.000 1.107 406 S HN 0.111 nan 8.310 nan 0.000 0.503 407 V N 2.179 121.760 119.914 -0.556 0.000 2.760 407 V HA 0.798 4.920 4.120 0.004 0.000 0.309 407 V C -2.218 173.572 176.094 -0.505 0.000 1.077 407 V CA -0.423 61.640 62.300 -0.396 0.000 0.910 407 V CB 1.317 33.059 31.823 -0.136 0.000 1.008 407 V HN 0.909 nan 8.190 nan 0.000 0.424 408 Y N 4.153 124.518 120.300 0.108 0.000 2.728 408 Y HA 0.746 5.298 4.550 0.003 0.000 0.330 408 Y C -0.132 175.849 175.900 0.135 0.000 1.234 408 Y CA -1.100 57.060 58.100 0.100 0.000 1.070 408 Y CB 1.483 39.996 38.460 0.088 0.000 1.300 408 Y HN 0.573 nan 8.280 nan 0.000 0.467 409 V N -1.194 118.929 119.914 0.347 0.000 2.394 409 V HA 0.789 4.911 4.120 0.004 0.000 0.282 409 V C -0.680 175.529 176.094 0.191 0.000 1.031 409 V CA -0.472 61.989 62.300 0.268 0.000 0.881 409 V CB 1.190 33.168 31.823 0.258 0.000 0.982 409 V HN 0.871 nan 8.190 nan 0.000 0.451 410 E N 1.961 122.255 120.200 0.156 0.000 2.445 410 E HA 0.477 4.829 4.350 0.004 0.000 0.273 410 E C -0.707 175.942 176.600 0.082 0.000 0.961 410 E CA -1.099 55.353 56.400 0.087 0.000 0.807 410 E CB 2.001 31.740 29.700 0.065 0.000 1.362 410 E HN 0.761 nan 8.360 nan 0.000 0.453 411 T N 1.087 115.672 114.554 0.051 0.000 2.908 411 T HA -0.008 4.344 4.350 0.004 0.000 0.301 411 T C 0.026 174.768 174.700 0.069 0.000 1.019 411 T CA -0.069 62.061 62.100 0.050 0.000 1.152 411 T CB -0.314 68.571 68.868 0.028 0.000 0.966 411 T HN 0.386 nan 8.240 nan 0.000 0.540 412 c N 4.652 123.308 118.600 0.094 0.000 2.648 412 c HA 0.276 4.848 4.570 0.004 0.000 0.415 412 c C 1.283 175.421 174.090 0.080 0.000 1.366 412 c CA -0.490 55.903 56.329 0.107 0.000 1.756 412 c CB -1.044 41.586 42.510 0.200 0.000 2.549 412 c HN 0.799 nan 8.230 nan 0.000 0.597 413 T N 3.466 118.057 114.554 0.061 0.000 2.791 413 T HA 0.517 4.869 4.350 0.004 0.000 0.288 413 T C 0.302 175.031 174.700 0.047 0.000 0.999 413 T CA -0.129 61.999 62.100 0.047 0.000 0.952 413 T CB 1.151 70.037 68.868 0.030 0.000 0.938 413 T HN 0.923 nan 8.240 nan 0.000 0.444 414 A N 2.221 125.073 122.820 0.052 0.000 2.565 414 A HA 0.473 4.795 4.320 0.004 0.000 0.237 414 A C 1.661 179.264 177.584 0.032 0.000 1.053 414 A CA 0.558 52.627 52.037 0.052 0.000 0.755 414 A CB -0.789 18.240 19.000 0.049 0.000 0.980 414 A HN 1.703 nan 8.150 nan 0.000 0.506 415 G N 0.828 109.645 108.800 0.028 0.000 2.196 415 G HA2 -0.322 3.640 3.960 0.004 0.000 0.268 415 G HA3 -0.322 3.640 3.960 0.004 0.000 0.268 415 G C 0.408 175.307 174.900 -0.002 0.000 0.975 415 G CA 0.845 45.952 45.100 0.012 0.000 0.648 415 G HN 1.247 nan 8.290 nan 0.000 0.538 416 Q N 0.226 120.026 119.800 -0.000 0.000 2.286 416 Q HA 0.321 4.664 4.340 0.004 0.000 0.267 416 Q C 1.387 177.362 176.000 -0.042 0.000 1.028 416 Q CA -0.258 55.537 55.803 -0.014 0.000 0.901 416 Q CB 0.444 29.182 28.738 -0.001 0.000 1.183 416 Q HN 0.341 nan 8.270 nan 0.000 0.392 417 E N 2.851 123.016 120.200 -0.058 0.000 2.208 417 E HA -0.179 4.173 4.350 0.004 0.000 0.193 417 E C 0.975 177.475 176.600 -0.167 0.000 0.988 417 E CA 1.244 57.586 56.400 -0.096 0.000 0.828 417 E CB -0.118 29.534 29.700 -0.081 0.000 0.763 417 E HN 0.837 nan 8.360 nan 0.000 0.478 418 N N 0.302 118.915 118.700 -0.145 0.000 2.575 418 N HA -0.108 4.634 4.740 0.004 0.000 0.192 418 N C 1.036 176.409 175.510 -0.230 0.000 1.200 418 N CA 0.166 53.093 53.050 -0.206 0.000 0.897 418 N CB 0.082 38.509 38.487 -0.100 0.000 0.990 418 N HN 0.105 nan 8.380 nan 0.000 0.449 419 Q N -0.247 119.453 119.800 -0.166 0.000 2.159 419 Q HA 0.235 4.577 4.340 0.004 0.000 0.217 419 Q C -0.459 175.499 176.000 -0.071 0.000 0.818 419 Q CA -0.427 55.364 55.803 -0.021 0.000 1.008 419 Q CB 0.813 29.584 28.738 0.055 0.000 1.148 419 Q HN 0.210 nan 8.270 nan 0.000 0.491 420 R N 0.058 120.382 120.500 -0.294 0.000 2.407 420 R HA 0.361 4.703 4.340 0.004 0.000 0.303 420 R C -1.170 174.783 176.300 -0.577 0.000 0.981 420 R CA -0.039 55.920 56.100 -0.236 0.000 0.905 420 R CB 0.734 30.949 30.300 -0.142 0.000 1.099 420 R HN 0.024 nan 8.270 nan 0.000 0.459 421 W N 0.186 121.482 121.300 -0.007 0.000 2.819 421 W HA 0.581 5.243 4.660 0.005 0.000 0.337 421 W C -0.399 176.143 176.519 0.039 0.000 1.077 421 W CA -0.764 56.587 57.345 0.009 0.000 1.226 421 W CB 1.771 31.228 29.460 -0.004 0.000 1.419 421 W HN 0.601 nan 8.180 nan 0.000 0.502 422 A N 3.938 126.927 122.820 0.281 0.000 2.249 422 A HA 0.700 5.023 4.320 0.004 0.000 0.314 422 A C -0.898 176.904 177.584 0.363 0.000 1.290 422 A CA -0.638 51.560 52.037 0.268 0.000 0.893 422 A CB 0.142 19.325 19.000 0.306 0.000 1.165 422 A HN 0.701 nan 8.150 nan 0.000 0.530 423 L N 3.533 124.904 121.223 0.246 0.000 2.283 423 L HA 0.272 4.615 4.340 0.004 0.000 0.287 423 L C -0.802 176.207 176.870 0.232 0.000 1.073 423 L CA -0.395 54.591 54.840 0.243 0.000 0.822 423 L CB -0.094 42.025 42.059 0.101 0.000 1.186 423 L HN 0.626 nan 8.230 nan 0.000 0.436 424 Y N 1.015 121.369 120.300 0.090 0.000 2.307 424 Y HA 0.226 4.778 4.550 0.004 0.000 0.324 424 Y C 1.447 177.379 175.900 0.054 0.000 1.238 424 Y CA -0.055 58.079 58.100 0.057 0.000 1.280 424 Y CB 1.670 40.155 38.460 0.041 0.000 1.248 424 Y HN 0.607 nan 8.280 nan 0.000 0.508 425 G N 0.690 109.560 108.800 0.117 0.000 2.470 425 G HA2 -0.241 3.721 3.960 0.004 0.000 0.220 425 G HA3 -0.241 3.721 3.960 0.004 0.000 0.220 425 G C 0.927 175.868 174.900 0.068 0.000 1.121 425 G CA 0.932 46.086 45.100 0.090 0.000 0.766 425 G HN 0.765 nan 8.290 nan 0.000 0.553 426 D N -0.702 119.732 120.400 0.056 0.000 2.363 426 D HA 0.195 4.837 4.640 0.004 0.000 0.226 426 D C 1.724 178.022 176.300 -0.004 0.000 1.020 426 D CA 0.788 54.740 54.000 -0.080 0.000 0.892 426 D CB -0.498 40.221 40.800 -0.135 0.000 0.900 426 D HN 0.482 nan 8.370 nan 0.000 0.531 427 G N -0.300 108.564 108.800 0.108 0.000 2.179 427 G HA2 -0.240 3.723 3.960 0.004 0.000 0.220 427 G HA3 -0.240 3.723 3.960 0.004 0.000 0.220 427 G C 0.338 175.373 174.900 0.225 0.000 0.990 427 G CA 0.241 45.437 45.100 0.159 0.000 0.646 427 G HN 0.777 nan 8.290 nan 0.000 0.517 428 S N -0.412 115.406 115.700 0.197 0.000 2.652 428 S HA 0.800 5.273 4.470 0.004 0.000 0.270 428 S C -0.038 174.711 174.600 0.249 0.000 1.243 428 S CA -0.635 57.692 58.200 0.212 0.000 0.999 428 S CB 2.150 65.370 63.200 0.034 0.000 0.973 428 S HN 0.618 nan 8.310 nan 0.000 0.544 429 I N 1.436 122.134 120.570 0.214 0.000 2.439 429 I HA 0.426 4.598 4.170 0.004 0.000 0.283 429 I C -0.149 176.097 176.117 0.215 0.000 1.023 429 I CA -0.466 60.940 61.300 0.177 0.000 1.100 429 I CB 1.424 39.381 38.000 -0.070 0.000 1.238 429 I HN 0.545 nan 8.210 nan 0.000 0.445 430 R N 6.914 127.583 120.500 0.281 0.000 2.599 430 R HA 0.494 4.837 4.340 0.004 0.000 0.295 430 R C -2.731 173.698 176.300 0.214 0.000 0.963 430 R CA -1.922 54.288 56.100 0.183 0.000 0.883 430 R CB 2.115 32.397 30.300 -0.031 0.000 1.171 430 R HN 0.219 nan 8.270 nan 0.000 0.450 431 P HA -0.027 nan 4.420 nan 0.000 0.271 431 P C -0.043 177.096 177.300 -0.267 0.000 1.216 431 P CA -0.049 62.782 63.100 -0.448 0.000 0.771 431 P CB 1.007 32.425 31.700 -0.469 0.000 0.864 432 K N 3.309 123.509 120.400 -0.333 0.000 2.113 432 K HA -0.213 4.109 4.320 0.004 0.000 0.208 432 K C 1.459 177.989 176.600 -0.117 0.000 1.047 432 K CA 1.733 57.926 56.287 -0.157 0.000 0.928 432 K CB -0.020 32.388 32.500 -0.154 0.000 0.716 432 K HN 0.432 nan 8.250 nan 0.000 0.446 433 Q N -0.300 119.406 119.800 -0.156 0.000 2.451 433 Q HA 0.041 4.384 4.340 0.004 0.000 0.206 433 Q C -0.397 175.557 176.000 -0.077 0.000 0.947 433 Q CA 0.120 55.862 55.803 -0.101 0.000 0.937 433 Q CB 0.454 29.130 28.738 -0.102 0.000 1.025 433 Q HN 0.072 nan 8.270 nan 0.000 0.511 434 L N 0.659 121.831 121.223 -0.085 0.000 2.529 434 L HA 0.213 4.556 4.340 0.004 0.000 0.258 434 L C -0.310 176.530 176.870 -0.051 0.000 1.032 434 L CA 0.108 54.913 54.840 -0.058 0.000 0.899 434 L CB 1.347 43.373 42.059 -0.056 0.000 1.174 434 L HN -0.055 nan 8.230 nan 0.000 0.458 435 Q N 0.789 120.573 119.800 -0.027 0.000 2.415 435 Q HA 0.112 4.454 4.340 0.004 0.000 0.206 435 Q C 0.975 176.919 176.000 -0.094 0.000 0.946 435 Q CA 0.375 56.160 55.803 -0.030 0.000 0.951 435 Q CB 0.439 29.233 28.738 0.093 0.000 1.026 435 Q HN 0.731 nan 8.270 nan 0.000 0.510 436 S N 0.144 115.803 115.700 -0.068 0.000 2.558 436 S HA 0.046 4.518 4.470 0.004 0.000 0.217 436 S C 0.478 175.033 174.600 -0.075 0.000 0.975 436 S CA 0.262 58.416 58.200 -0.076 0.000 0.912 436 S CB 0.261 63.431 63.200 -0.049 0.000 0.776 436 S HN 0.288 nan 8.310 nan 0.000 0.526 437 Q N -0.177 119.584 119.800 -0.065 0.000 2.240 437 Q HA 0.570 4.912 4.340 0.004 0.000 0.260 437 Q C -0.765 175.219 176.000 -0.027 0.000 1.018 437 Q CA -0.378 55.401 55.803 -0.039 0.000 0.898 437 Q CB 1.624 30.349 28.738 -0.022 0.000 1.301 437 Q HN 0.160 nan 8.270 nan 0.000 0.469 438 c N 0.867 119.477 118.600 0.017 0.000 2.985 438 c HA 0.311 4.883 4.570 0.004 0.000 0.332 438 c C -0.808 173.341 174.090 0.099 0.000 1.164 438 c CA -0.799 55.562 56.329 0.053 0.000 1.347 438 c CB 1.461 43.989 42.510 0.030 0.000 1.764 438 c HN 0.656 nan 8.230 nan 0.000 0.489 439 L N 3.145 124.438 121.223 0.117 0.000 2.455 439 L HA 0.416 4.758 4.340 0.004 0.000 0.272 439 L C 0.553 177.595 176.870 0.287 0.000 1.174 439 L CA 1.428 56.303 54.840 0.058 0.000 0.869 439 L CB 0.373 42.272 42.059 -0.268 0.000 1.130 439 L HN 0.820 nan 8.230 nan 0.000 0.474 440 T N 2.861 117.552 114.554 0.229 0.000 2.991 440 T HA 0.324 4.677 4.350 0.004 0.000 0.303 440 T C -0.421 174.408 174.700 0.216 0.000 1.015 440 T CA -0.963 61.279 62.100 0.237 0.000 1.007 440 T CB 1.274 70.198 68.868 0.094 0.000 1.034 440 T HN 0.523 nan 8.240 nan 0.000 0.446 441 N N 1.587 120.425 118.700 0.231 0.000 2.469 441 N HA 0.244 4.986 4.740 0.004 0.000 0.239 441 N C 1.252 176.774 175.510 0.019 0.000 1.053 441 N CA -0.798 52.320 53.050 0.113 0.000 0.937 441 N CB 1.068 39.624 38.487 0.115 0.000 1.163 441 N HN 0.789 nan 8.380 nan 0.000 0.509 442 G N 1.518 110.330 108.800 0.020 0.000 2.498 442 G HA2 -0.155 3.807 3.960 0.004 0.000 0.219 442 G HA3 -0.155 3.807 3.960 0.004 0.000 0.219 442 G C 0.553 175.445 174.900 -0.013 0.000 1.119 442 G CA 0.317 45.416 45.100 -0.002 0.000 0.766 442 G HN 0.522 nan 8.290 nan 0.000 0.552 443 R N -1.338 119.156 120.500 -0.011 0.000 2.905 443 R HA 0.414 4.757 4.340 0.004 0.000 0.260 443 R C -0.794 175.488 176.300 -0.029 0.000 1.086 443 R CA -0.848 55.240 56.100 -0.019 0.000 0.978 443 R CB 1.022 31.316 30.300 -0.010 0.000 1.215 443 R HN -0.141 nan 8.270 nan 0.000 0.480 444 D N 0.134 120.511 120.400 -0.038 0.000 2.395 444 D HA 0.057 4.699 4.640 0.004 0.000 0.213 444 D C -0.265 176.008 176.300 -0.044 0.000 1.110 444 D CA 0.337 54.305 54.000 -0.053 0.000 0.835 444 D CB 0.556 41.316 40.800 -0.067 0.000 0.965 444 D HN 0.406 nan 8.370 nan 0.000 0.505 445 S N 0.021 115.703 115.700 -0.029 0.000 2.616 445 S HA 0.416 4.888 4.470 0.004 0.000 0.277 445 S C 0.629 175.214 174.600 -0.026 0.000 1.234 445 S CA -0.817 57.364 58.200 -0.033 0.000 1.028 445 S CB 1.527 64.712 63.200 -0.025 0.000 0.988 445 S HN 0.030 nan 8.310 nan 0.000 0.522 446 I N 2.263 122.799 120.570 -0.057 0.000 2.996 446 I HA -0.126 4.046 4.170 0.004 0.000 0.310 446 I C 0.587 176.718 176.117 0.023 0.000 1.225 446 I CA 0.624 61.881 61.300 -0.071 0.000 1.442 446 I CB -0.464 37.435 38.000 -0.168 0.000 1.334 446 I HN 0.983 nan 8.210 nan 0.000 0.550 447 S N 1.871 117.638 115.700 0.112 0.000 3.171 447 S HA -0.148 4.324 4.470 0.004 0.000 0.279 447 S C 0.443 175.094 174.600 0.085 0.000 1.294 447 S CA 0.816 59.105 58.200 0.148 0.000 1.077 447 S CB -1.702 61.586 63.200 0.146 0.000 1.298 447 S HN 0.835 nan 8.310 nan 0.000 0.666 448 T N 2.675 117.267 114.554 0.064 0.000 2.902 448 T HA 0.318 4.670 4.350 0.004 0.000 0.301 448 T C 0.689 175.421 174.700 0.054 0.000 1.012 448 T CA -0.034 62.094 62.100 0.047 0.000 1.151 448 T CB 0.758 69.648 68.868 0.036 0.000 0.946 448 T HN 0.209 nan 8.240 nan 0.000 0.542 449 V N 5.360 125.297 119.914 0.038 0.000 2.555 449 V HA 0.195 4.318 4.120 0.004 0.000 0.286 449 V C 0.752 176.857 176.094 0.019 0.000 1.044 449 V CA -0.467 61.849 62.300 0.027 0.000 1.026 449 V CB 0.425 32.259 31.823 0.018 0.000 0.981 449 V HN 0.719 nan 8.190 nan 0.000 0.480 450 I N 6.526 127.096 120.570 0.000 0.000 2.529 450 I HA 0.246 4.418 4.170 0.004 0.000 0.284 450 I C 0.453 176.542 176.117 -0.047 0.000 1.082 450 I CA 0.204 61.496 61.300 -0.013 0.000 1.406 450 I CB 0.540 38.484 38.000 -0.093 0.000 1.405 450 I HN 0.898 nan 8.210 nan 0.000 0.548 451 N N 7.016 125.704 118.700 -0.020 0.000 3.387 451 N HA 0.533 5.275 4.740 0.004 0.000 0.322 451 N C -1.125 174.379 175.510 -0.011 0.000 1.588 451 N CA -0.736 52.290 53.050 -0.039 0.000 0.778 451 N CB 1.444 39.914 38.487 -0.029 0.000 1.883 451 N HN 0.383 nan 8.380 nan 0.000 0.628 452 I N 1.071 121.636 120.570 -0.009 0.000 2.411 452 I HA 0.390 4.562 4.170 0.004 0.000 0.284 452 I C -0.272 175.850 176.117 0.008 0.000 1.012 452 I CA -0.976 60.334 61.300 0.016 0.000 1.119 452 I CB 1.498 39.512 38.000 0.023 0.000 1.261 452 I HN 0.502 nan 8.210 nan 0.000 0.448 453 V N 1.857 121.778 119.914 0.013 0.000 3.126 453 V HA 0.555 4.677 4.120 0.004 0.000 0.314 453 V C 0.252 176.343 176.094 -0.006 0.000 1.138 453 V CA -0.863 61.438 62.300 0.001 0.000 1.034 453 V CB 1.761 33.584 31.823 0.001 0.000 1.075 453 V HN 0.651 nan 8.190 nan 0.000 0.442 454 S N -0.127 115.564 115.700 -0.015 0.000 2.573 454 S HA -0.040 4.432 4.470 0.004 0.000 0.297 454 S C 1.036 175.616 174.600 -0.033 0.000 1.280 454 S CA 0.247 58.431 58.200 -0.026 0.000 1.061 454 S CB -0.210 62.974 63.200 -0.026 0.000 0.812 454 S HN 0.941 nan 8.310 nan 0.000 0.500 455 c N 3.950 122.519 118.600 -0.051 0.000 2.539 455 c HA 0.042 4.614 4.570 0.004 0.000 0.271 455 c C 2.680 176.733 174.090 -0.062 0.000 1.412 455 c CA 0.385 56.674 56.329 -0.066 0.000 1.729 455 c CB -2.098 40.344 42.510 -0.113 0.000 1.739 455 c HN 1.012 nan 8.230 nan 0.000 0.570 456 S N 2.126 117.796 115.700 -0.050 0.000 2.382 456 S HA -0.130 4.342 4.470 0.004 0.000 0.228 456 S C 2.014 176.590 174.600 -0.041 0.000 1.027 456 S CA 1.351 59.525 58.200 -0.045 0.000 0.991 456 S CB -0.484 62.695 63.200 -0.035 0.000 0.823 456 S HN 0.614 nan 8.310 nan 0.000 0.469 457 A N 1.722 124.520 122.820 -0.037 0.000 2.019 457 A HA 0.340 4.663 4.320 0.004 0.000 0.219 457 A C 2.029 179.587 177.584 -0.044 0.000 1.164 457 A CA 1.114 53.130 52.037 -0.035 0.000 0.644 457 A CB -1.750 17.232 19.000 -0.030 0.000 0.805 457 A HN 1.656 nan 8.150 nan 0.000 0.449 458 G N 0.343 109.110 108.800 -0.055 0.000 2.356 458 G HA2 -0.229 3.733 3.960 0.004 0.000 0.296 458 G HA3 -0.229 3.733 3.960 0.004 0.000 0.296 458 G C 0.423 175.282 174.900 -0.067 0.000 1.022 458 G CA 0.837 45.896 45.100 -0.068 0.000 0.961 458 G HN 1.547 nan 8.290 nan 0.000 0.510 459 S N -1.115 114.547 115.700 -0.063 0.000 2.634 459 S HA 0.620 5.093 4.470 0.004 0.000 0.261 459 S C 1.879 176.423 174.600 -0.093 0.000 1.271 459 S CA 0.600 58.763 58.200 -0.063 0.000 0.985 459 S CB 1.403 64.570 63.200 -0.055 0.000 0.968 459 S HN 1.482 nan 8.310 nan 0.000 0.568 460 S N -0.299 115.349 115.700 -0.085 0.000 2.447 460 S HA 0.048 4.520 4.470 0.004 0.000 0.233 460 S C 1.775 176.214 174.600 -0.268 0.000 1.006 460 S CA 0.552 58.681 58.200 -0.118 0.000 0.957 460 S CB -1.288 61.889 63.200 -0.037 0.000 0.773 460 S HN 1.075 nan 8.310 nan 0.000 0.507 461 G N 0.666 109.326 108.800 -0.235 0.000 2.776 461 G HA2 0.049 4.011 3.960 0.004 0.000 0.209 461 G HA3 0.049 4.011 3.960 0.004 0.000 0.209 461 G C 1.193 175.876 174.900 -0.362 0.000 1.145 461 G CA 0.018 44.930 45.100 -0.314 0.000 0.791 461 G HN 0.655 nan 8.290 nan 0.000 0.530 462 Q N -1.034 118.590 119.800 -0.293 0.000 2.217 462 Q HA 0.213 4.555 4.340 0.004 0.000 0.217 462 Q C 0.748 176.586 176.000 -0.271 0.000 0.844 462 Q CA -0.321 55.405 55.803 -0.127 0.000 0.957 462 Q CB 0.990 29.712 28.738 -0.027 0.000 1.127 462 Q HN 0.243 nan 8.270 nan 0.000 0.503 463 R N 0.310 120.470 120.500 -0.566 0.000 2.338 463 R HA 0.374 4.716 4.340 0.004 0.000 0.317 463 R C -1.778 174.158 176.300 -0.608 0.000 0.968 463 R CA -0.217 55.657 56.100 -0.377 0.000 0.849 463 R CB 0.776 30.962 30.300 -0.190 0.000 1.128 463 R HN -0.057 nan 8.270 nan 0.000 0.448 464 W N 2.766 124.038 121.300 -0.046 0.000 2.962 464 W HA 0.577 5.238 4.660 0.003 0.000 0.341 464 W C -1.074 175.411 176.519 -0.057 0.000 1.155 464 W CA -0.808 56.470 57.345 -0.110 0.000 1.165 464 W CB 1.847 31.174 29.460 -0.222 0.000 1.435 464 W HN 0.090 nan 8.180 nan 0.000 0.546 465 V N 2.031 122.046 119.914 0.168 0.000 2.638 465 V HA 0.392 4.514 4.120 0.004 0.000 0.306 465 V C -0.964 175.155 176.094 0.042 0.000 1.052 465 V CA -1.110 61.279 62.300 0.147 0.000 0.885 465 V CB 1.254 33.145 31.823 0.112 0.000 0.999 465 V HN 0.291 nan 8.190 nan 0.000 0.424 466 F N 3.171 123.179 119.950 0.096 0.000 2.420 466 F HA 0.482 5.011 4.527 0.004 0.000 0.352 466 F C 1.173 177.023 175.800 0.084 0.000 1.108 466 F CA -0.170 57.876 58.000 0.077 0.000 1.162 466 F CB 1.448 40.487 39.000 0.065 0.000 1.118 466 F HN 0.587 nan 8.300 nan 0.000 0.510 467 T N -0.759 113.921 114.554 0.209 0.000 2.927 467 T HA 0.148 4.500 4.350 0.004 0.000 0.281 467 T C 1.092 175.891 174.700 0.165 0.000 0.998 467 T CA -0.905 61.291 62.100 0.159 0.000 1.019 467 T CB 1.184 70.119 68.868 0.112 0.000 1.061 467 T HN 0.670 nan 8.240 nan 0.000 0.518 468 N N 0.025 118.798 118.700 0.122 0.000 2.453 468 N HA -0.122 4.620 4.740 0.004 0.000 0.183 468 N C 0.587 176.156 175.510 0.097 0.000 1.041 468 N CA 0.860 53.973 53.050 0.104 0.000 0.900 468 N CB 0.077 38.611 38.487 0.078 0.000 0.961 468 N HN 0.648 nan 8.380 nan 0.000 0.443 469 E N -0.797 119.460 120.200 0.096 0.000 2.463 469 E HA 0.229 4.582 4.350 0.004 0.000 0.193 469 E C 1.019 177.683 176.600 0.106 0.000 1.041 469 E CA 0.401 56.852 56.400 0.084 0.000 0.879 469 E CB 0.058 29.798 29.700 0.067 0.000 0.997 469 E HN 0.349 nan 8.360 nan 0.000 0.478 470 G N -0.089 108.801 108.800 0.150 0.000 2.176 470 G HA2 -0.242 3.721 3.960 0.004 0.000 0.232 470 G HA3 -0.242 3.721 3.960 0.004 0.000 0.232 470 G C 0.485 175.533 174.900 0.248 0.000 0.986 470 G CA -0.139 45.079 45.100 0.197 0.000 0.643 470 G HN 0.565 nan 8.290 nan 0.000 0.522 471 A N -0.038 122.894 122.820 0.188 0.000 2.322 471 A HA 0.756 5.078 4.320 0.004 0.000 0.269 471 A C 0.284 177.919 177.584 0.086 0.000 1.094 471 A CA -0.030 52.118 52.037 0.186 0.000 0.807 471 A CB 0.402 19.473 19.000 0.118 0.000 1.047 471 A HN 0.798 nan 8.150 nan 0.000 0.487 472 I N 2.481 123.029 120.570 -0.036 0.000 2.382 472 I HA 0.262 4.434 4.170 0.004 0.000 0.285 472 I C -0.803 175.253 176.117 -0.103 0.000 1.007 472 I CA -0.011 61.075 61.300 -0.357 0.000 1.142 472 I CB 0.984 38.438 38.000 -0.910 0.000 1.289 472 I HN 0.445 nan 8.210 nan 0.000 0.453 473 L N 5.126 126.363 121.223 0.023 0.000 2.317 473 L HA 0.412 4.755 4.340 0.004 0.000 0.281 473 L C 0.139 177.125 176.870 0.194 0.000 1.024 473 L CA -0.746 54.162 54.840 0.113 0.000 0.810 473 L CB 1.478 43.562 42.059 0.041 0.000 1.240 473 L HN 0.530 nan 8.230 nan 0.000 0.427 474 N N 1.407 120.154 118.700 0.079 0.000 2.483 474 N HA -0.000 4.742 4.740 0.004 0.000 0.264 474 N C 0.666 176.000 175.510 -0.294 0.000 1.197 474 N CA -0.272 52.511 53.050 -0.446 0.000 0.927 474 N CB 0.885 39.026 38.487 -0.577 0.000 1.065 474 N HN 0.574 nan 8.380 nan 0.000 0.461 475 L N 4.594 125.628 121.223 -0.316 0.000 1.994 475 L HA -0.099 4.243 4.340 0.004 0.000 0.208 475 L C 2.107 178.759 176.870 -0.363 0.000 1.071 475 L CA 1.891 56.608 54.840 -0.205 0.000 0.745 475 L CB -0.758 41.251 42.059 -0.085 0.000 0.892 475 L HN 0.758 nan 8.230 nan 0.000 0.431 476 K N -0.357 119.766 120.400 -0.461 0.000 2.001 476 K HA -0.163 4.159 4.320 0.004 0.000 0.208 476 K C 1.714 178.037 176.600 -0.462 0.000 1.048 476 K CA 1.703 57.558 56.287 -0.720 0.000 0.932 476 K CB -0.278 31.938 32.500 -0.474 0.000 0.715 476 K HN 0.738 nan 8.250 nan 0.000 0.437 477 N N -1.299 117.215 118.700 -0.309 0.000 2.353 477 N HA 0.000 4.742 4.740 0.004 0.000 0.185 477 N C 0.929 176.343 175.510 -0.160 0.000 1.098 477 N CA 0.679 53.602 53.050 -0.211 0.000 0.872 477 N CB 0.632 39.020 38.487 -0.164 0.000 0.970 477 N HN 0.335 nan 8.380 nan 0.000 0.467 478 G N 1.095 109.800 108.800 -0.159 0.000 2.168 478 G HA2 -0.273 3.690 3.960 0.004 0.000 0.263 478 G HA3 -0.273 3.690 3.960 0.004 0.000 0.263 478 G C -0.010 174.861 174.900 -0.049 0.000 0.977 478 G CA 0.352 45.394 45.100 -0.097 0.000 0.659 478 G HN 0.283 nan 8.290 nan 0.000 0.533 479 L N 0.329 121.527 121.223 -0.041 0.000 2.439 479 L HA 0.667 5.010 4.340 0.004 0.000 0.261 479 L C 0.986 177.905 176.870 0.082 0.000 1.153 479 L CA -0.273 54.573 54.840 0.011 0.000 0.808 479 L CB 1.231 43.292 42.059 0.005 0.000 1.126 479 L HN 0.289 nan 8.230 nan 0.000 0.460 480 A N 2.866 125.752 122.820 0.110 0.000 2.306 480 A HA 0.619 4.942 4.320 0.004 0.000 0.314 480 A C -0.110 177.556 177.584 0.138 0.000 1.164 480 A CA -0.718 51.397 52.037 0.130 0.000 0.822 480 A CB 0.673 19.756 19.000 0.137 0.000 1.130 480 A HN 0.709 nan 8.150 nan 0.000 0.496 481 M N 2.077 121.704 119.600 0.046 0.000 2.248 481 M HA 0.136 4.618 4.480 0.004 0.000 0.345 481 M C -0.353 176.128 176.300 0.302 0.000 1.243 481 M CA 0.780 56.074 55.300 -0.010 0.000 1.090 481 M CB 0.194 32.487 32.600 -0.512 0.000 1.683 481 M HN 0.726 nan 8.290 nan 0.000 0.450 482 D N 2.780 123.323 120.400 0.239 0.000 2.763 482 D HA 0.323 4.965 4.640 0.004 0.000 0.235 482 D C -1.666 174.671 176.300 0.061 0.000 1.334 482 D CA -0.362 53.709 54.000 0.118 0.000 0.950 482 D CB 1.978 42.795 40.800 0.028 0.000 1.433 482 D HN 0.308 nan 8.370 nan 0.000 0.580 483 V N 2.586 122.475 119.914 -0.041 0.000 2.432 483 V HA 0.608 4.730 4.120 0.004 0.000 0.271 483 V C 1.063 177.009 176.094 -0.246 0.000 1.046 483 V CA -0.080 62.164 62.300 -0.092 0.000 0.945 483 V CB 0.941 32.696 31.823 -0.112 0.000 0.992 483 V HN 0.712 nan 8.190 nan 0.000 0.471 484 A N 3.325 126.059 122.820 -0.144 0.000 2.674 484 A HA 0.259 4.581 4.320 0.004 0.000 0.274 484 A C 0.778 178.326 177.584 -0.061 0.000 1.065 484 A CA -0.224 51.782 52.037 -0.052 0.000 0.978 484 A CB 0.171 19.194 19.000 0.037 0.000 1.242 484 A HN 0.748 nan 8.150 nan 0.000 0.583 485 Q N 0.543 120.270 119.800 -0.122 0.000 2.793 485 Q HA 0.427 4.769 4.340 0.004 0.000 0.220 485 Q C 0.436 176.366 176.000 -0.117 0.000 1.123 485 Q CA 1.073 56.763 55.803 -0.188 0.000 1.073 485 Q CB 0.633 29.247 28.738 -0.207 0.000 1.315 485 Q HN 0.719 nan 8.270 nan 0.000 0.619 486 A N 0.462 123.207 122.820 -0.125 0.000 2.680 486 A HA 0.183 4.505 4.320 0.004 0.000 0.183 486 A C -0.106 177.351 177.584 -0.211 0.000 1.506 486 A CA 0.495 52.406 52.037 -0.210 0.000 1.119 486 A CB 0.189 19.109 19.000 -0.134 0.000 1.424 486 A HN 0.881 nan 8.150 nan 0.000 0.540 487 N N 0.041 118.797 118.700 0.094 0.000 4.028 487 N HA -0.077 4.665 4.740 0.004 0.000 0.278 487 N C -3.160 172.447 175.510 0.162 0.000 2.141 487 N CA 0.601 53.758 53.050 0.179 0.000 2.619 487 N CB 0.026 38.554 38.487 0.068 0.000 0.444 487 N HN 0.224 nan 8.380 nan 0.000 0.549 488 P HA 0.164 nan 4.420 nan 0.000 0.274 488 P C 0.083 177.438 177.300 0.092 0.000 1.260 488 P CA 0.274 63.471 63.100 0.162 0.000 0.793 488 P CB 1.189 32.975 31.700 0.143 0.000 1.048 489 S N -2.100 113.650 115.700 0.082 0.000 1.409 489 S HA -0.035 4.437 4.470 0.004 0.000 0.128 489 S C -0.223 174.394 174.600 0.029 0.000 0.536 489 S CA 0.280 58.523 58.200 0.071 0.000 1.628 489 S CB -0.915 62.311 63.200 0.043 0.000 0.870 489 S HN 0.170 nan 8.310 nan 0.000 0.292 490 L N 1.697 122.927 121.223 0.012 0.000 4.192 490 L HA -0.157 4.185 4.340 0.004 0.000 0.403 490 L C 1.061 177.975 176.870 0.074 0.000 1.163 490 L CA 1.496 56.359 54.840 0.039 0.000 0.937 490 L CB -2.310 39.766 42.059 0.028 0.000 2.134 490 L HN 0.531 nan 8.230 nan 0.000 0.754 491 Q N 0.028 119.904 119.800 0.126 0.000 2.263 491 Q HA 0.227 4.569 4.340 0.004 0.000 0.196 491 Q C 0.739 176.874 176.000 0.225 0.000 0.965 491 Q CA 1.064 56.998 55.803 0.218 0.000 0.851 491 Q CB 0.737 29.743 28.738 0.446 0.000 0.948 491 Q HN 0.723 nan 8.270 nan 0.000 0.516 492 R N 0.013 120.619 120.500 0.177 0.000 2.604 492 R HA 0.589 4.931 4.340 0.004 0.000 0.281 492 R C -1.091 175.260 176.300 0.086 0.000 1.020 492 R CA -0.566 55.627 56.100 0.154 0.000 0.899 492 R CB 1.154 31.523 30.300 0.114 0.000 1.205 492 R HN -0.093 nan 8.270 nan 0.000 0.450 493 I N 4.223 124.816 120.570 0.039 0.000 2.396 493 I HA 0.356 4.528 4.170 0.004 0.000 0.292 493 I C 0.548 176.669 176.117 0.007 0.000 0.999 493 I CA -0.763 60.555 61.300 0.030 0.000 1.310 493 I CB 1.201 39.177 38.000 -0.039 0.000 1.404 493 I HN 0.604 nan 8.210 nan 0.000 0.496 494 I N 4.732 125.323 120.570 0.035 0.000 3.067 494 I HA 0.646 4.818 4.170 0.004 0.000 0.312 494 I C -0.409 175.764 176.117 0.093 0.000 1.073 494 I CA -1.148 60.188 61.300 0.060 0.000 1.016 494 I CB 1.993 40.040 38.000 0.079 0.000 1.227 494 I HN 0.481 nan 8.210 nan 0.000 0.456 495 I N 1.052 121.696 120.570 0.124 0.000 2.488 495 I HA 0.628 4.800 4.170 0.004 0.000 0.299 495 I C -1.319 174.924 176.117 0.211 0.000 0.984 495 I CA -0.551 60.842 61.300 0.155 0.000 1.250 495 I CB 1.464 39.551 38.000 0.145 0.000 1.389 495 I HN 0.763 nan 8.210 nan 0.000 0.488 496 Y N 4.402 124.719 120.300 0.028 0.000 2.604 496 Y HA 0.442 4.993 4.550 0.001 0.000 0.331 496 Y C -2.830 173.076 175.900 0.009 0.000 1.158 496 Y CA -1.916 56.191 58.100 0.011 0.000 1.056 496 Y CB 2.368 40.831 38.460 0.004 0.000 1.330 496 Y HN 0.470 nan 8.280 nan 0.000 0.457 497 P HA 0.099 nan 4.420 nan 0.000 0.265 497 P C -1.144 176.207 177.300 0.085 0.000 1.187 497 P CA 0.416 63.466 63.100 -0.083 0.000 0.766 497 P CB 0.446 32.031 31.700 -0.191 0.000 0.820 498 A N 2.811 125.664 122.820 0.055 0.000 2.548 498 A HA 0.213 4.536 4.320 0.004 0.000 0.247 498 A C 1.313 178.941 177.584 0.073 0.000 1.067 498 A CA 0.949 53.029 52.037 0.072 0.000 0.757 498 A CB -0.643 18.385 19.000 0.046 0.000 0.996 498 A HN 0.679 nan 8.150 nan 0.000 0.504 499 T N -0.721 113.882 114.554 0.081 0.000 2.964 499 T HA 0.437 4.789 4.350 0.004 0.000 0.249 499 T C 1.457 176.177 174.700 0.034 0.000 1.000 499 T CA 1.001 63.137 62.100 0.059 0.000 0.992 499 T CB 0.096 69.001 68.868 0.060 0.000 1.087 499 T HN 2.332 nan 8.240 nan 0.000 0.489 500 G N 2.006 110.825 108.800 0.032 0.000 2.179 500 G HA2 -0.259 3.704 3.960 0.004 0.000 0.260 500 G HA3 -0.259 3.704 3.960 0.004 0.000 0.260 500 G C -0.030 174.872 174.900 0.003 0.000 0.977 500 G CA -0.013 45.100 45.100 0.022 0.000 0.641 500 G HN 0.636 nan 8.290 nan 0.000 0.533 501 N N 1.168 119.859 118.700 -0.016 0.000 2.415 501 N HA 0.361 5.103 4.740 0.004 0.000 0.248 501 N C -0.964 174.506 175.510 -0.067 0.000 1.271 501 N CA -1.264 51.761 53.050 -0.043 0.000 0.913 501 N CB 0.576 39.014 38.487 -0.082 0.000 1.129 501 N HN 0.002 nan 8.380 nan 0.000 0.444 502 P HA -0.172 nan 4.420 nan 0.000 0.217 502 P C 0.650 177.898 177.300 -0.087 0.000 1.151 502 P CA 1.358 64.482 63.100 0.040 0.000 0.849 502 P CB 0.084 31.930 31.700 0.244 0.000 0.787 503 N N -1.058 117.371 118.700 -0.452 0.000 2.461 503 N HA -0.090 4.653 4.740 0.004 0.000 0.188 503 N C 0.965 176.194 175.510 -0.468 0.000 1.134 503 N CA 0.625 53.156 53.050 -0.865 0.000 0.878 503 N CB -0.550 37.202 38.487 -1.226 0.000 0.972 503 N HN 0.280 nan 8.380 nan 0.000 0.456 504 Q N -0.332 119.295 119.800 -0.288 0.000 2.155 504 Q HA 0.325 4.667 4.340 0.004 0.000 0.220 504 Q C -0.335 175.581 176.000 -0.140 0.000 0.819 504 Q CA -0.115 55.632 55.803 -0.092 0.000 1.032 504 Q CB 0.643 29.392 28.738 0.018 0.000 1.151 504 Q HN 0.305 nan 8.270 nan 0.000 0.487 505 M N 0.276 119.625 119.600 -0.419 0.000 2.364 505 M HA 0.398 4.880 4.480 0.004 0.000 0.334 505 M C -1.215 174.730 176.300 -0.592 0.000 1.107 505 M CA -0.067 55.068 55.300 -0.274 0.000 0.988 505 M CB 1.062 33.591 32.600 -0.118 0.000 1.673 505 M HN 0.023 nan 8.290 nan 0.000 0.441 506 W N 2.805 124.150 121.300 0.075 0.000 3.029 506 W HA 0.733 5.396 4.660 0.004 0.000 0.339 506 W C -1.370 175.243 176.519 0.157 0.000 1.198 506 W CA -0.692 56.713 57.345 0.100 0.000 1.148 506 W CB 1.474 30.959 29.460 0.043 0.000 1.451 506 W HN 0.504 nan 8.180 nan 0.000 0.564 507 L N 4.159 125.653 121.223 0.452 0.000 2.596 507 L HA 0.526 4.869 4.340 0.004 0.000 0.265 507 L C -2.770 174.308 176.870 0.348 0.000 0.962 507 L CA -1.768 53.281 54.840 0.348 0.000 0.891 507 L CB 1.755 43.964 42.059 0.250 0.000 1.248 507 L HN 0.027 nan 8.230 nan 0.000 0.410 508 P HA 0.319 nan 4.420 nan 0.000 0.285 508 P C -1.285 176.086 177.300 0.118 0.000 1.259 508 P CA -0.226 62.943 63.100 0.116 0.000 0.794 508 P CB 2.035 33.646 31.700 -0.148 0.000 0.940 509 V N 5.721 125.736 119.914 0.168 0.000 2.577 509 V HA 0.333 4.455 4.120 0.004 0.000 0.303 509 V C -1.915 174.250 176.094 0.118 0.000 1.042 509 V CA -2.090 60.309 62.300 0.165 0.000 0.872 509 V CB 2.105 34.104 31.823 0.294 0.000 0.998 509 V HN 0.558 nan 8.190 nan 0.000 0.423 510 P HA 0.000 nan 4.420 nan 0.000 0.216 510 P CA 0.000 63.132 63.100 0.053 0.000 0.800 510 P CB 0.000 31.719 31.700 0.032 0.000 0.726