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 2bcq_1_A DATA FIRST_RESID 252 DATA SEQUENCE HNLHITEKLE VLAKAYSVQG DKWRALGYAK AINALKSFHK PVTSYQEACS DATA SEQUENCE IPGIGKRMAE KIIEILESGH LRKLDHISES VPVLELFSNI WGAGTKTAQM DATA SEQUENCE WYQQGFRSLE DIRSQASLTT QQAIGLKHYS DFLERMPREE ATEIEQTVQK DATA SEQUENCE AAQAFNSGLL CVACGSYRRG KATCGDVDVL ITHPDGRSHR GIFSRLLDSL DATA SEQUENCE RQEGFLTDDL VSQEENGQQQ KYLGVCRLPG PGRRHRRLDI IVVPYSEFAC DATA SEQUENCE ALLYFTGSAH FNRSMRALAK TKGMSLSEHA LSTAVVRNTH GCKVGPGRVL DATA SEQUENCE PTPTEKDVFR LLGLPYREPA ERDW 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 252 H HA 0.000 nan 4.556 nan 0.000 0.296 252 H C 0.000 175.373 175.328 0.075 0.000 0.993 252 H CA 0.000 56.086 56.048 0.063 0.000 1.023 252 H CB 0.000 29.796 29.762 0.056 0.000 1.292 253 N N 0.627 119.319 118.700 -0.013 0.000 2.547 253 N HA 0.109 4.848 4.740 -0.001 0.000 0.285 253 N C 0.931 176.242 175.510 -0.332 0.000 1.600 253 N CA 0.332 53.236 53.050 -0.242 0.000 0.872 253 N CB 1.439 39.823 38.487 -0.171 0.000 1.412 253 N HN 0.367 nan 8.380 nan 0.000 0.489 254 L N 1.519 122.661 121.223 -0.134 0.000 2.131 254 L HA -0.118 4.221 4.340 -0.001 0.000 0.210 254 L C 2.054 178.877 176.870 -0.078 0.000 1.092 254 L CA 2.124 56.923 54.840 -0.068 0.000 0.759 254 L CB -0.552 41.518 42.059 0.018 0.000 0.903 254 L HN 0.345 nan 8.230 nan 0.000 0.435 255 H N -1.808 117.278 119.070 0.026 0.000 2.541 255 H HA -0.069 4.486 4.556 -0.001 0.000 0.289 255 H C 1.546 176.892 175.328 0.029 0.000 1.054 255 H CA 1.662 57.727 56.048 0.028 0.000 1.250 255 H CB -0.623 29.155 29.762 0.026 0.000 1.369 255 H HN 0.544 nan 8.280 nan 0.000 0.578 256 I N -2.574 117.828 120.570 -0.280 0.000 4.338 256 I HA 0.158 4.328 4.170 -0.001 0.000 0.315 256 I C 2.087 178.155 176.117 -0.082 0.000 1.262 256 I CA 0.509 61.730 61.300 -0.131 0.000 1.298 256 I CB -0.373 37.524 38.000 -0.171 0.000 1.257 256 I HN 0.215 nan 8.210 nan 0.000 0.444 257 T N -0.600 113.888 114.554 -0.110 0.000 2.821 257 T HA -0.021 4.328 4.350 -0.001 0.000 0.267 257 T C 1.992 176.688 174.700 -0.007 0.000 1.046 257 T CA 1.814 63.885 62.100 -0.047 0.000 1.139 257 T CB -1.187 67.650 68.868 -0.051 0.000 0.871 257 T HN 0.526 nan 8.240 nan 0.000 0.454 258 E N 2.255 122.449 120.200 -0.009 0.000 2.171 258 E HA -0.215 4.135 4.350 -0.001 0.000 0.197 258 E C 2.061 178.674 176.600 0.022 0.000 0.997 258 E CA 1.747 58.155 56.400 0.013 0.000 0.810 258 E CB -0.873 28.840 29.700 0.022 0.000 0.738 258 E HN 0.826 nan 8.360 nan 0.000 0.467 259 K N -0.632 119.783 120.400 0.024 0.000 2.098 259 K HA 0.219 4.539 4.320 -0.001 0.000 0.203 259 K C 2.413 179.040 176.600 0.044 0.000 1.051 259 K CA 0.901 57.205 56.287 0.028 0.000 0.957 259 K CB -0.026 32.489 32.500 0.026 0.000 0.738 259 K HN 0.302 nan 8.250 nan 0.000 0.447 260 L N 1.086 122.353 121.223 0.074 0.000 2.141 260 L HA -0.159 4.181 4.340 -0.001 0.000 0.209 260 L C 2.451 179.409 176.870 0.147 0.000 1.094 260 L CA 0.982 55.925 54.840 0.173 0.000 0.763 260 L CB -0.311 41.853 42.059 0.175 0.000 0.908 260 L HN 0.175 nan 8.230 nan 0.000 0.437 261 E N 0.337 120.583 120.200 0.076 0.000 2.153 261 E HA -0.165 4.185 4.350 -0.001 0.000 0.194 261 E C 2.034 178.637 176.600 0.004 0.000 0.988 261 E CA 1.127 57.555 56.400 0.047 0.000 0.811 261 E CB -0.099 29.619 29.700 0.029 0.000 0.746 261 E HN 0.226 nan 8.360 nan 0.000 0.466 262 V N 0.442 120.349 119.914 -0.011 0.000 2.358 262 V HA -0.224 3.896 4.120 -0.001 0.000 0.246 262 V C 2.420 178.439 176.094 -0.126 0.000 1.047 262 V CA 1.625 63.893 62.300 -0.053 0.000 1.035 262 V CB -0.453 31.344 31.823 -0.043 0.000 0.658 262 V HN 0.304 nan 8.190 nan 0.000 0.452 263 L N 0.012 121.144 121.223 -0.150 0.000 2.056 263 L HA -0.111 4.228 4.340 -0.001 0.000 0.207 263 L C 2.784 179.409 176.870 -0.408 0.000 1.078 263 L CA 1.455 56.082 54.840 -0.355 0.000 0.749 263 L CB -0.854 41.014 42.059 -0.318 0.000 0.901 263 L HN 0.357 nan 8.230 nan 0.000 0.433 264 A N 0.336 123.016 122.820 -0.234 0.000 1.883 264 A HA -0.292 4.027 4.320 -0.001 0.000 0.217 264 A C 2.397 179.947 177.584 -0.055 0.000 1.186 264 A CA 2.247 54.228 52.037 -0.093 0.000 0.624 264 A CB -0.497 18.553 19.000 0.083 0.000 0.822 264 A HN 0.349 nan 8.150 nan 0.000 0.444 265 K N -0.519 119.838 120.400 -0.071 0.000 2.097 265 K HA -0.025 4.295 4.320 -0.001 0.000 0.205 265 K C 2.163 178.703 176.600 -0.101 0.000 1.050 265 K CA 1.113 57.365 56.287 -0.059 0.000 0.938 265 K CB -0.327 32.146 32.500 -0.046 0.000 0.718 265 K HN 0.365 nan 8.250 nan 0.000 0.442 266 A N 0.442 123.148 122.820 -0.191 0.000 1.877 266 A HA -0.174 4.145 4.320 -0.001 0.000 0.216 266 A C 1.915 179.356 177.584 -0.239 0.000 1.186 266 A CA 1.405 53.286 52.037 -0.260 0.000 0.620 266 A CB -0.921 17.839 19.000 -0.399 0.000 0.822 266 A HN 0.405 nan 8.150 nan 0.000 0.443 267 Y N 0.043 120.242 120.300 -0.168 0.000 2.181 267 Y HA -0.144 4.404 4.550 -0.004 0.000 0.288 267 Y C 3.177 179.008 175.900 -0.116 0.000 1.146 267 Y CA 1.058 59.069 58.100 -0.149 0.000 1.164 267 Y CB -0.853 37.492 38.460 -0.193 0.000 0.982 267 Y HN 0.359 nan 8.280 nan 0.000 0.515 268 S N -0.094 115.633 115.700 0.046 0.000 2.353 268 S HA -0.173 4.297 4.470 -0.001 0.000 0.222 268 S C 2.252 176.834 174.600 -0.030 0.000 1.035 268 S CA 1.868 60.065 58.200 -0.006 0.000 1.025 268 S CB -0.885 62.309 63.200 -0.011 0.000 0.902 268 S HN 0.328 nan 8.310 nan 0.000 0.440 269 V N -0.189 119.703 119.914 -0.037 0.000 2.759 269 V HA -0.011 4.109 4.120 -0.001 0.000 0.256 269 V C 1.926 177.992 176.094 -0.046 0.000 1.080 269 V CA 1.714 63.992 62.300 -0.038 0.000 1.101 269 V CB -1.041 30.758 31.823 -0.040 0.000 0.698 269 V HN 0.503 nan 8.190 nan 0.000 0.477 270 Q N 0.791 120.562 119.800 -0.049 0.000 2.444 270 Q HA 0.302 4.641 4.340 -0.001 0.000 0.206 270 Q C 1.757 177.738 176.000 -0.032 0.000 0.948 270 Q CA 0.636 56.411 55.803 -0.047 0.000 0.946 270 Q CB 0.410 29.122 28.738 -0.043 0.000 1.027 270 Q HN 0.935 nan 8.270 nan 0.000 0.513 271 G N 1.441 110.216 108.800 -0.040 0.000 2.175 271 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.244 271 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.244 271 G C -0.046 174.806 174.900 -0.080 0.000 0.982 271 G CA 0.127 45.187 45.100 -0.067 0.000 0.641 271 G HN 0.344 nan 8.290 nan 0.000 0.527 272 D N 1.394 121.776 120.400 -0.030 0.000 2.713 272 D HA 0.241 4.881 4.640 -0.001 0.000 0.229 272 D C 1.952 178.193 176.300 -0.099 0.000 1.136 272 D CA 0.248 54.224 54.000 -0.039 0.000 1.010 272 D CB -0.177 40.643 40.800 0.033 0.000 1.084 272 D HN 0.672 nan 8.370 nan 0.000 0.495 273 K N 0.247 120.499 120.400 -0.248 0.000 2.103 273 K HA -0.175 4.144 4.320 -0.001 0.000 0.207 273 K C 1.587 178.017 176.600 -0.284 0.000 1.048 273 K CA 0.957 57.026 56.287 -0.365 0.000 0.930 273 K CB -0.340 31.772 32.500 -0.647 0.000 0.716 273 K HN 0.332 nan 8.250 nan 0.000 0.444 274 W N 1.384 122.680 121.300 -0.006 0.000 2.409 274 W HA 0.023 4.684 4.660 0.001 0.000 0.299 274 W C 2.757 179.267 176.519 -0.015 0.000 1.203 274 W CA 0.418 57.760 57.345 -0.006 0.000 1.298 274 W CB -0.090 29.362 29.460 -0.014 0.000 1.127 274 W HN 0.096 nan 8.180 nan 0.000 0.528 275 R N 1.154 121.740 120.500 0.144 0.000 2.081 275 R HA -0.142 4.198 4.340 -0.001 0.000 0.235 275 R C 2.244 178.598 176.300 0.089 0.000 1.131 275 R CA 1.971 58.076 56.100 0.008 0.000 0.960 275 R CB -0.702 29.402 30.300 -0.326 0.000 0.856 275 R HN 0.075 nan 8.270 nan 0.000 0.436 276 A N 0.819 123.667 122.820 0.048 0.000 1.933 276 A HA -0.152 4.168 4.320 -0.001 0.000 0.218 276 A C 2.048 179.728 177.584 0.160 0.000 1.175 276 A CA 1.426 53.528 52.037 0.108 0.000 0.628 276 A CB -0.663 18.370 19.000 0.055 0.000 0.814 276 A HN 0.411 nan 8.150 nan 0.000 0.444 277 L N 0.113 121.428 121.223 0.153 0.000 2.046 277 L HA -0.017 4.322 4.340 -0.001 0.000 0.208 277 L C 2.386 179.358 176.870 0.170 0.000 1.077 277 L CA 2.297 57.243 54.840 0.177 0.000 0.747 277 L CB -1.060 41.161 42.059 0.270 0.000 0.896 277 L HN 0.295 nan 8.230 nan 0.000 0.432 278 G N -1.670 107.236 108.800 0.177 0.000 2.440 278 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.218 278 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.218 278 G C 1.406 176.348 174.900 0.071 0.000 1.154 278 G CA 1.097 46.257 45.100 0.100 0.000 0.767 278 G HN 0.460 nan 8.290 nan 0.000 0.552 279 Y N 1.295 121.610 120.300 0.024 0.000 2.181 279 Y HA 0.037 4.588 4.550 0.001 0.000 0.288 279 Y C 3.176 179.083 175.900 0.012 0.000 1.146 279 Y CA 0.912 59.029 58.100 0.029 0.000 1.164 279 Y CB -0.481 38.025 38.460 0.077 0.000 0.982 279 Y HN 0.265 nan 8.280 nan 0.000 0.515 280 A N 0.306 123.234 122.820 0.181 0.000 1.892 280 A HA -0.271 4.048 4.320 -0.001 0.000 0.218 280 A C 2.208 179.792 177.584 -0.000 0.000 1.188 280 A CA 2.228 54.311 52.037 0.078 0.000 0.631 280 A CB -0.595 18.445 19.000 0.067 0.000 0.822 280 A HN 0.433 nan 8.150 nan 0.000 0.447 281 K N -0.526 119.875 120.400 0.002 0.000 2.057 281 K HA -0.043 4.276 4.320 -0.001 0.000 0.207 281 K C 2.370 178.933 176.600 -0.061 0.000 1.049 281 K CA 1.086 57.350 56.287 -0.039 0.000 0.931 281 K CB -0.352 32.163 32.500 0.024 0.000 0.714 281 K HN 0.451 nan 8.250 nan 0.000 0.440 282 A N 1.669 124.450 122.820 -0.065 0.000 1.877 282 A HA -0.163 4.157 4.320 -0.001 0.000 0.216 282 A C 2.150 179.679 177.584 -0.092 0.000 1.186 282 A CA 1.374 53.346 52.037 -0.108 0.000 0.620 282 A CB -0.644 18.253 19.000 -0.171 0.000 0.822 282 A HN 0.177 nan 8.150 nan 0.000 0.443 283 I N -0.037 120.503 120.570 -0.049 0.000 2.226 283 I HA -0.261 3.908 4.170 -0.001 0.000 0.245 283 I C 2.525 178.613 176.117 -0.047 0.000 1.100 283 I CA 1.411 62.692 61.300 -0.031 0.000 1.374 283 I CB -0.466 37.545 38.000 0.018 0.000 1.057 283 I HN 0.440 nan 8.210 nan 0.000 0.413 284 N N 1.513 120.174 118.700 -0.065 0.000 2.120 284 N HA -0.180 4.560 4.740 -0.001 0.000 0.188 284 N C 1.899 177.363 175.510 -0.076 0.000 1.024 284 N CA 1.864 54.862 53.050 -0.086 0.000 0.852 284 N CB 0.014 38.400 38.487 -0.168 0.000 1.003 284 N HN 0.352 nan 8.380 nan 0.000 0.424 285 A N 1.564 124.333 122.820 -0.085 0.000 1.877 285 A HA -0.072 4.247 4.320 -0.001 0.000 0.216 285 A C 2.540 180.092 177.584 -0.055 0.000 1.186 285 A CA 1.030 53.020 52.037 -0.079 0.000 0.620 285 A CB -0.891 18.040 19.000 -0.116 0.000 0.822 285 A HN 0.356 nan 8.150 nan 0.000 0.443 286 L N -0.860 120.311 121.223 -0.087 0.000 2.127 286 L HA -0.234 4.106 4.340 -0.001 0.000 0.211 286 L C 2.545 179.432 176.870 0.028 0.000 1.089 286 L CA 1.726 56.524 54.840 -0.070 0.000 0.757 286 L CB -0.374 41.625 42.059 -0.100 0.000 0.899 286 L HN 0.396 nan 8.230 nan 0.000 0.434 287 K N -1.022 119.386 120.400 0.013 0.000 2.067 287 K HA -0.046 4.273 4.320 -0.001 0.000 0.203 287 K C 2.143 178.779 176.600 0.058 0.000 1.048 287 K CA 1.101 57.405 56.287 0.028 0.000 0.954 287 K CB -0.138 32.363 32.500 0.002 0.000 0.737 287 K HN 0.013 nan 8.250 nan 0.000 0.444 288 S N 0.389 116.114 115.700 0.042 0.000 2.595 288 S HA -0.028 4.441 4.470 -0.001 0.000 0.235 288 S C 0.347 175.036 174.600 0.149 0.000 0.974 288 S CA 0.145 58.368 58.200 0.038 0.000 0.942 288 S CB -0.266 62.906 63.200 -0.046 0.000 0.766 288 S HN 0.129 nan 8.310 nan 0.000 0.536 289 F N 1.610 121.561 119.950 0.000 0.000 2.272 289 F HA 0.396 4.923 4.527 -0.000 0.000 0.316 289 F C 1.714 177.592 175.800 0.130 0.000 1.068 289 F CA -0.132 57.909 58.000 0.068 0.000 1.114 289 F CB 0.726 39.717 39.000 -0.015 0.000 1.611 289 F HN 0.262 nan 8.300 nan 0.000 0.519 290 H N -0.563 118.146 119.070 -0.602 0.000 1.920 290 H HA 0.183 4.738 4.556 -0.001 0.000 0.186 290 H C -0.082 175.077 175.328 -0.281 0.000 0.924 290 H CA -0.297 55.521 56.048 -0.383 0.000 1.039 290 H CB -0.501 29.014 29.762 -0.412 0.000 1.126 290 H HN 0.328 nan 8.280 nan 0.000 0.379 291 K N 3.712 123.324 120.400 -1.313 0.000 2.383 291 K HA 0.201 4.521 4.320 -0.001 0.000 0.286 291 K C -2.438 174.109 176.600 -0.089 0.000 1.051 291 K CA -1.688 54.255 56.287 -0.573 0.000 0.974 291 K CB 0.530 32.658 32.500 -0.620 0.000 0.968 291 K HN 0.024 nan 8.250 nan 0.000 0.475 292 P HA -0.070 nan 4.420 nan 0.000 0.259 292 P C -0.761 176.624 177.300 0.141 0.000 1.211 292 P CA -0.165 63.022 63.100 0.144 0.000 0.810 292 P CB 0.419 32.218 31.700 0.166 0.000 0.815 293 V N 3.998 124.000 119.914 0.148 0.000 2.681 293 V HA -0.049 4.071 4.120 -0.001 0.000 0.306 293 V C 1.525 177.670 176.094 0.084 0.000 1.077 293 V CA 1.594 63.942 62.300 0.081 0.000 1.224 293 V CB -0.151 31.656 31.823 -0.027 0.000 0.879 293 V HN 0.723 nan 8.190 nan 0.000 0.494 294 T N -0.505 114.086 114.554 0.062 0.000 3.209 294 T HA 0.321 4.671 4.350 -0.001 0.000 0.295 294 T C 0.160 174.891 174.700 0.053 0.000 0.977 294 T CA 0.283 62.417 62.100 0.058 0.000 0.922 294 T CB 0.352 69.247 68.868 0.045 0.000 1.152 294 T HN 0.635 nan 8.240 nan 0.000 0.527 295 S N -0.452 115.277 115.700 0.049 0.000 2.541 295 S HA 0.513 4.982 4.470 -0.001 0.000 0.271 295 S C -0.019 174.626 174.600 0.075 0.000 1.133 295 S CA -0.698 57.542 58.200 0.066 0.000 0.876 295 S CB 1.495 64.727 63.200 0.053 0.000 1.105 295 S HN 0.212 nan 8.310 nan 0.000 0.470 296 Y N 3.565 123.857 120.300 -0.013 0.000 2.049 296 Y HA -0.114 4.435 4.550 -0.001 0.000 0.277 296 Y C 2.814 178.696 175.900 -0.030 0.000 1.143 296 Y CA 3.405 61.491 58.100 -0.023 0.000 1.115 296 Y CB -1.040 37.410 38.460 -0.017 0.000 0.975 296 Y HN 0.830 nan 8.280 nan 0.000 0.487 297 Q N 0.765 120.550 119.800 -0.025 0.000 2.234 297 Q HA -0.259 4.081 4.340 -0.001 0.000 0.206 297 Q C 2.159 178.077 176.000 -0.136 0.000 0.980 297 Q CA 1.966 57.696 55.803 -0.123 0.000 0.869 297 Q CB -1.108 27.640 28.738 0.017 0.000 0.912 297 Q HN 0.809 nan 8.270 nan 0.000 0.436 298 E N -0.926 119.225 120.200 -0.081 0.000 2.208 298 E HA 0.032 4.381 4.350 -0.001 0.000 0.193 298 E C 2.089 178.598 176.600 -0.152 0.000 0.988 298 E CA 0.783 57.140 56.400 -0.072 0.000 0.828 298 E CB -0.157 29.534 29.700 -0.015 0.000 0.763 298 E HN 0.667 nan 8.360 nan 0.000 0.478 299 A N 0.304 123.001 122.820 -0.205 0.000 1.874 299 A HA -0.108 4.212 4.320 -0.001 0.000 0.214 299 A C 2.425 179.837 177.584 -0.287 0.000 1.189 299 A CA 0.954 52.836 52.037 -0.258 0.000 0.615 299 A CB -0.768 18.094 19.000 -0.229 0.000 0.830 299 A HN 0.498 nan 8.150 nan 0.000 0.443 300 C N 0.753 119.844 119.300 -0.349 0.000 2.403 300 C HA -0.119 4.341 4.460 -0.001 0.000 0.277 300 C C 3.135 178.003 174.990 -0.203 0.000 1.248 300 C CA 1.432 60.267 59.018 -0.305 0.000 1.762 300 C CB -1.464 26.051 27.740 -0.376 0.000 2.014 300 C HN 0.757 nan 8.230 nan 0.000 0.486 301 S N 0.273 115.868 115.700 -0.175 0.000 2.584 301 S HA 0.058 4.528 4.470 -0.001 0.000 0.240 301 S C 0.369 174.898 174.600 -0.118 0.000 0.975 301 S CA 0.691 58.823 58.200 -0.114 0.000 0.949 301 S CB -0.781 62.374 63.200 -0.074 0.000 0.761 301 S HN 0.651 nan 8.310 nan 0.000 0.536 302 I N 3.586 124.047 120.570 -0.182 0.000 2.353 302 I HA 0.323 4.493 4.170 -0.001 0.000 0.293 302 I C -2.323 173.700 176.117 -0.158 0.000 0.992 302 I CA -2.836 58.339 61.300 -0.209 0.000 1.268 302 I CB 1.414 39.189 38.000 -0.376 0.000 1.387 302 I HN -0.039 nan 8.210 nan 0.000 0.478 303 P HA 0.109 nan 4.420 nan 0.000 0.271 303 P C 0.625 177.871 177.300 -0.090 0.000 1.233 303 P CA 0.438 63.490 63.100 -0.080 0.000 0.764 303 P CB 1.071 32.743 31.700 -0.046 0.000 0.825 304 G N 3.118 111.866 108.800 -0.086 0.000 2.211 304 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.201 304 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.201 304 G C -0.110 174.717 174.900 -0.122 0.000 0.997 304 G CA -0.425 44.624 45.100 -0.085 0.000 0.652 304 G HN 0.503 nan 8.290 nan 0.000 0.500 305 I N 1.614 122.097 120.570 -0.145 0.000 2.418 305 I HA 0.612 4.781 4.170 -0.001 0.000 0.287 305 I C 0.916 176.936 176.117 -0.162 0.000 1.008 305 I CA -0.449 60.749 61.300 -0.171 0.000 1.104 305 I CB 1.700 39.575 38.000 -0.207 0.000 1.264 305 I HN 0.158 nan 8.210 nan 0.000 0.438 306 G N 2.980 111.692 108.800 -0.147 0.000 2.671 306 G HA2 0.496 4.455 3.960 -0.001 0.000 0.275 306 G HA3 0.496 4.455 3.960 -0.001 0.000 0.275 306 G C 0.817 175.642 174.900 -0.124 0.000 1.368 306 G CA 0.223 45.248 45.100 -0.125 0.000 1.044 306 G HN 0.564 nan 8.290 nan 0.000 0.543 307 K N -0.578 119.780 120.400 -0.069 0.000 2.057 307 K HA -0.057 4.263 4.320 -0.001 0.000 0.207 307 K C 2.376 179.017 176.600 0.069 0.000 1.049 307 K CA 1.694 57.994 56.287 0.022 0.000 0.931 307 K CB -0.669 31.888 32.500 0.095 0.000 0.714 307 K HN 0.376 nan 8.250 nan 0.000 0.440 308 R N -0.585 119.923 120.500 0.013 0.000 2.083 308 R HA -0.051 4.288 4.340 -0.001 0.000 0.237 308 R C 2.355 178.643 176.300 -0.020 0.000 1.137 308 R CA 1.800 57.903 56.100 0.006 0.000 0.951 308 R CB -0.754 29.534 30.300 -0.021 0.000 0.851 308 R HN 0.532 nan 8.270 nan 0.000 0.434 309 M N 0.624 120.171 119.600 -0.090 0.000 2.175 309 M HA 0.012 4.492 4.480 -0.001 0.000 0.264 309 M C 2.083 178.341 176.300 -0.071 0.000 1.063 309 M CA 1.562 56.779 55.300 -0.139 0.000 1.119 309 M CB -0.472 31.998 32.600 -0.217 0.000 1.377 309 M HN 0.167 nan 8.290 nan 0.000 0.415 310 A N -0.318 122.470 122.820 -0.053 0.000 1.883 310 A HA -0.215 4.104 4.320 -0.001 0.000 0.217 310 A C 2.032 179.718 177.584 0.170 0.000 1.186 310 A CA 2.058 54.087 52.037 -0.013 0.000 0.624 310 A CB -0.909 17.954 19.000 -0.229 0.000 0.822 310 A HN 0.643 nan 8.150 nan 0.000 0.444 311 E N -0.244 120.088 120.200 0.221 0.000 2.118 311 E HA -0.198 4.151 4.350 -0.001 0.000 0.195 311 E C 1.960 178.606 176.600 0.077 0.000 0.992 311 E CA 1.199 57.689 56.400 0.150 0.000 0.804 311 E CB -0.096 29.659 29.700 0.092 0.000 0.741 311 E HN 0.406 nan 8.360 nan 0.000 0.458 312 K N 0.657 121.089 120.400 0.052 0.000 2.057 312 K HA -0.094 4.226 4.320 -0.001 0.000 0.206 312 K C 2.174 178.793 176.600 0.032 0.000 1.050 312 K CA 0.893 57.201 56.287 0.036 0.000 0.935 312 K CB -0.363 32.153 32.500 0.027 0.000 0.715 312 K HN 0.235 nan 8.250 nan 0.000 0.439 313 I N 1.252 121.837 120.570 0.024 0.000 2.226 313 I HA -0.262 3.908 4.170 -0.001 0.000 0.245 313 I C 2.192 178.342 176.117 0.056 0.000 1.100 313 I CA 0.806 62.120 61.300 0.024 0.000 1.374 313 I CB -0.339 37.657 38.000 -0.007 0.000 1.057 313 I HN 0.009 nan 8.210 nan 0.000 0.413 314 I N 0.906 121.521 120.570 0.075 0.000 2.163 314 I HA -0.314 3.856 4.170 -0.001 0.000 0.243 314 I C 2.571 178.721 176.117 0.055 0.000 1.085 314 I CA 1.710 63.056 61.300 0.077 0.000 1.347 314 I CB -1.298 36.754 38.000 0.087 0.000 1.044 314 I HN 0.414 nan 8.210 nan 0.000 0.408 315 E N 1.032 121.258 120.200 0.044 0.000 2.204 315 E HA -0.198 4.151 4.350 -0.001 0.000 0.195 315 E C 2.213 178.842 176.600 0.047 0.000 0.990 315 E CA 0.926 57.348 56.400 0.037 0.000 0.821 315 E CB -0.011 29.703 29.700 0.023 0.000 0.750 315 E HN 0.521 nan 8.360 nan 0.000 0.477 316 I N 0.172 120.775 120.570 0.055 0.000 2.928 316 I HA -0.158 4.012 4.170 -0.001 0.000 0.266 316 I C 1.409 177.586 176.117 0.100 0.000 1.234 316 I CA 0.196 61.543 61.300 0.078 0.000 1.483 316 I CB 0.162 38.210 38.000 0.080 0.000 1.097 316 I HN 0.156 nan 8.210 nan 0.000 0.455 317 L N -0.260 121.014 121.223 0.086 0.000 2.463 317 L HA 0.079 4.419 4.340 -0.001 0.000 0.219 317 L C 2.146 179.042 176.870 0.043 0.000 1.088 317 L CA 1.167 56.048 54.840 0.069 0.000 0.849 317 L CB -0.332 41.773 42.059 0.076 0.000 1.012 317 L HN 0.094 nan 8.230 nan 0.000 0.468 318 E N -1.360 118.866 120.200 0.044 0.000 2.166 318 E HA 0.069 4.418 4.350 -0.001 0.000 0.192 318 E C 1.532 178.155 176.600 0.037 0.000 0.967 318 E CA 0.850 57.269 56.400 0.032 0.000 0.840 318 E CB 0.238 29.954 29.700 0.027 0.000 0.795 318 E HN 0.244 nan 8.360 nan 0.000 0.470 319 S N -0.853 114.879 115.700 0.053 0.000 2.526 319 S HA 0.186 4.655 4.470 -0.001 0.000 0.220 319 S C 1.161 175.817 174.600 0.093 0.000 1.017 319 S CA 0.345 58.587 58.200 0.069 0.000 0.930 319 S CB 1.368 64.619 63.200 0.086 0.000 0.856 319 S HN 0.408 nan 8.310 nan 0.000 0.497 320 G N 1.985 110.839 108.800 0.090 0.000 2.249 320 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.273 320 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.273 320 G C -0.107 174.898 174.900 0.175 0.000 1.036 320 G CA 1.018 46.180 45.100 0.103 0.000 0.824 320 G HN 0.718 nan 8.290 nan 0.000 0.504 321 H N -2.138 116.953 119.070 0.036 0.000 3.024 321 H HA 0.598 5.154 4.556 -0.001 0.000 0.324 321 H C -1.688 173.661 175.328 0.036 0.000 1.347 321 H CA -0.900 55.166 56.048 0.030 0.000 1.182 321 H CB 1.089 30.861 29.762 0.017 0.000 1.889 321 H HN 0.543 nan 8.280 nan 0.000 0.528 322 L N 4.047 124.806 121.223 -0.774 0.000 2.388 322 L HA 0.476 4.815 4.340 -0.001 0.000 0.267 322 L C 0.793 177.286 176.870 -0.628 0.000 0.995 322 L CA -0.167 54.391 54.840 -0.470 0.000 0.864 322 L CB 0.802 42.732 42.059 -0.215 0.000 1.216 322 L HN 0.791 nan 8.230 nan 0.000 0.430 323 R N 1.451 121.764 120.500 -0.312 0.000 2.185 323 R HA -0.243 4.096 4.340 -0.001 0.000 0.247 323 R C 1.435 177.721 176.300 -0.025 0.000 1.159 323 R CA 1.474 57.526 56.100 -0.080 0.000 0.988 323 R CB -0.088 30.253 30.300 0.067 0.000 0.871 323 R HN 0.437 nan 8.270 nan 0.000 0.458 324 K N 1.490 121.880 120.400 -0.016 0.000 2.103 324 K HA -0.102 4.218 4.320 -0.001 0.000 0.207 324 K C 1.776 178.369 176.600 -0.011 0.000 1.048 324 K CA 1.269 57.588 56.287 0.054 0.000 0.930 324 K CB -0.296 32.236 32.500 0.052 0.000 0.716 324 K HN 0.166 nan 8.250 nan 0.000 0.444 325 L N 0.637 121.807 121.223 -0.088 0.000 2.353 325 L HA -0.158 4.182 4.340 -0.001 0.000 0.220 325 L C 1.007 177.836 176.870 -0.069 0.000 1.133 325 L CA 0.997 55.790 54.840 -0.078 0.000 0.798 325 L CB -0.355 41.663 42.059 -0.068 0.000 0.922 325 L HN 0.194 nan 8.230 nan 0.000 0.445 326 D N -1.597 118.730 120.400 -0.121 0.000 2.340 326 D HA -0.027 4.612 4.640 -0.001 0.000 0.220 326 D C 1.141 177.195 176.300 -0.410 0.000 1.039 326 D CA 0.667 54.525 54.000 -0.235 0.000 0.866 326 D CB 0.207 40.841 40.800 -0.276 0.000 0.913 326 D HN 0.423 nan 8.370 nan 0.000 0.523 327 H N -0.101 118.960 119.070 -0.015 0.000 2.581 327 H HA 0.283 4.838 4.556 -0.002 0.000 0.275 327 H C 0.505 175.799 175.328 -0.056 0.000 1.126 327 H CA -0.256 55.778 56.048 -0.024 0.000 1.097 327 H CB 1.091 30.845 29.762 -0.014 0.000 1.626 327 H HN 0.081 nan 8.280 nan 0.000 0.565 328 I N 1.725 122.287 120.570 -0.014 0.000 2.471 328 I HA -0.047 4.122 4.170 -0.001 0.000 0.286 328 I C 1.059 177.139 176.117 -0.062 0.000 1.079 328 I CA -0.020 61.233 61.300 -0.078 0.000 1.398 328 I CB 0.826 38.753 38.000 -0.120 0.000 1.403 328 I HN 0.050 nan 8.210 nan 0.000 0.530 329 S N 5.056 120.710 115.700 -0.078 0.000 2.558 329 S HA -0.080 4.390 4.470 -0.001 0.000 0.291 329 S C 1.468 176.020 174.600 -0.079 0.000 1.306 329 S CA -0.219 57.937 58.200 -0.072 0.000 1.056 329 S CB 0.409 63.545 63.200 -0.108 0.000 0.836 329 S HN 0.775 nan 8.310 nan 0.000 0.504 330 E N 2.873 123.047 120.200 -0.042 0.000 2.409 330 E HA -0.108 4.241 4.350 -0.001 0.000 0.198 330 E C 1.575 178.154 176.600 -0.036 0.000 1.024 330 E CA 1.213 57.602 56.400 -0.019 0.000 0.861 330 E CB -0.285 29.432 29.700 0.028 0.000 0.788 330 E HN 0.696 nan 8.360 nan 0.000 0.521 331 S N 0.524 116.137 115.700 -0.146 0.000 2.461 331 S HA -0.055 4.414 4.470 -0.001 0.000 0.228 331 S C 2.026 176.437 174.600 -0.315 0.000 1.005 331 S CA 0.572 58.529 58.200 -0.406 0.000 0.942 331 S CB -0.264 62.337 63.200 -0.999 0.000 0.776 331 S HN 0.157 nan 8.310 nan 0.000 0.514 332 V N 3.462 123.249 119.914 -0.212 0.000 2.252 332 V HA -0.126 3.993 4.120 -0.001 0.000 0.249 332 V C -0.249 175.772 176.094 -0.122 0.000 1.056 332 V CA 2.298 64.500 62.300 -0.165 0.000 1.022 332 V CB -1.748 29.988 31.823 -0.145 0.000 0.641 332 V HN 0.393 nan 8.190 nan 0.000 0.445 333 P HA -0.111 nan 4.420 nan 0.000 0.216 333 P C 1.845 179.085 177.300 -0.100 0.000 1.150 333 P CA 1.318 64.377 63.100 -0.068 0.000 0.837 333 P CB -0.066 31.607 31.700 -0.044 0.000 0.786 334 V N -0.776 119.054 119.914 -0.139 0.000 2.379 334 V HA -0.185 3.934 4.120 -0.001 0.000 0.245 334 V C 2.394 178.241 176.094 -0.413 0.000 1.044 334 V CA 1.462 63.575 62.300 -0.310 0.000 1.036 334 V CB -1.203 30.532 31.823 -0.148 0.000 0.664 334 V HN 0.075 nan 8.190 nan 0.000 0.453 335 L N -0.021 121.081 121.223 -0.203 0.000 2.083 335 L HA -0.205 4.135 4.340 -0.001 0.000 0.209 335 L C 2.590 179.472 176.870 0.021 0.000 1.083 335 L CA 1.929 56.733 54.840 -0.060 0.000 0.752 335 L CB -0.510 41.499 42.059 -0.084 0.000 0.899 335 L HN 0.451 nan 8.230 nan 0.000 0.433 336 E N 0.533 120.723 120.200 -0.016 0.000 2.047 336 E HA -0.260 4.090 4.350 -0.001 0.000 0.191 336 E C 2.252 178.928 176.600 0.126 0.000 0.987 336 E CA 0.972 57.398 56.400 0.044 0.000 0.799 336 E CB 0.000 29.709 29.700 0.015 0.000 0.752 336 E HN 0.283 nan 8.360 nan 0.000 0.449 337 L N 0.444 121.713 121.223 0.076 0.000 2.012 337 L HA -0.181 4.159 4.340 -0.001 0.000 0.210 337 L C 2.070 179.200 176.870 0.432 0.000 1.073 337 L CA 1.819 56.774 54.840 0.192 0.000 0.748 337 L CB -0.571 41.486 42.059 -0.004 0.000 0.891 337 L HN 0.243 nan 8.230 nan 0.000 0.431 338 F N -0.708 119.399 119.950 0.262 0.000 2.146 338 F HA -0.184 4.339 4.527 -0.008 0.000 0.298 338 F C 2.591 178.602 175.800 0.353 0.000 1.096 338 F CA 0.636 58.855 58.000 0.365 0.000 1.275 338 F CB -0.536 38.753 39.000 0.482 0.000 1.008 338 F HN 0.303 nan 8.300 nan 0.000 0.480 339 S N -0.473 115.478 115.700 0.418 0.000 2.555 339 S HA -0.096 4.374 4.470 -0.001 0.000 0.230 339 S C 1.160 175.887 174.600 0.211 0.000 0.978 339 S CA 0.574 58.918 58.200 0.240 0.000 0.934 339 S CB -0.476 62.798 63.200 0.123 0.000 0.766 339 S HN 0.271 nan 8.310 nan 0.000 0.533 340 N N 1.172 120.047 118.700 0.292 0.000 2.461 340 N HA 0.293 5.032 4.740 -0.001 0.000 0.188 340 N C -0.164 175.503 175.510 0.261 0.000 1.134 340 N CA 0.125 53.297 53.050 0.204 0.000 0.878 340 N CB -0.085 38.480 38.487 0.131 0.000 0.972 340 N HN 0.536 nan 8.380 nan 0.000 0.456 341 I N 0.525 121.356 120.570 0.435 0.000 2.416 341 I HA 0.039 4.208 4.170 -0.001 0.000 0.288 341 I C 0.271 176.613 176.117 0.374 0.000 1.051 341 I CA -0.732 60.853 61.300 0.475 0.000 1.375 341 I CB 0.589 38.885 38.000 0.493 0.000 1.407 341 I HN 0.056 nan 8.210 nan 0.000 0.516 342 W N 6.954 128.418 121.300 0.274 0.000 2.322 342 W HA 0.321 4.983 4.660 0.003 0.000 0.328 342 W C 1.228 177.856 176.519 0.181 0.000 1.395 342 W CA 1.464 58.946 57.345 0.229 0.000 1.267 342 W CB 0.533 30.191 29.460 0.330 0.000 1.259 342 W HN 0.788 nan 8.180 nan 0.000 0.560 343 G N 3.024 111.722 108.800 -0.169 0.000 2.195 343 G HA2 -0.078 3.882 3.960 -0.001 0.000 0.224 343 G HA3 -0.078 3.882 3.960 -0.001 0.000 0.224 343 G C -0.254 174.618 174.900 -0.047 0.000 0.990 343 G CA -0.220 44.845 45.100 -0.058 0.000 0.639 343 G HN 1.245 nan 8.290 nan 0.000 0.514 344 A N 0.159 122.970 122.820 -0.015 0.000 2.318 344 A HA 0.916 5.235 4.320 -0.001 0.000 0.317 344 A C 0.616 178.152 177.584 -0.081 0.000 1.159 344 A CA 0.795 52.797 52.037 -0.058 0.000 0.799 344 A CB 1.350 20.394 19.000 0.074 0.000 1.194 344 A HN 1.634 nan 8.150 nan 0.000 0.479 345 G N -0.109 108.610 108.800 -0.136 0.000 2.971 345 G HA2 0.463 4.423 3.960 -0.001 0.000 0.235 345 G HA3 0.463 4.423 3.960 -0.001 0.000 0.235 345 G C 1.094 175.942 174.900 -0.087 0.000 1.351 345 G CA 0.512 45.547 45.100 -0.109 0.000 1.039 345 G HN 1.090 nan 8.290 nan 0.000 0.563 346 T N -1.149 113.358 114.554 -0.078 0.000 2.788 346 T HA -0.088 4.262 4.350 -0.001 0.000 0.268 346 T C 1.977 176.632 174.700 -0.075 0.000 1.044 346 T CA 1.470 63.535 62.100 -0.058 0.000 1.139 346 T CB -0.146 68.683 68.868 -0.066 0.000 0.867 346 T HN 0.246 nan 8.240 nan 0.000 0.454 347 K N 0.997 121.332 120.400 -0.108 0.000 2.057 347 K HA -0.005 4.314 4.320 -0.001 0.000 0.207 347 K C 2.605 179.095 176.600 -0.184 0.000 1.049 347 K CA 1.647 57.863 56.287 -0.118 0.000 0.931 347 K CB -1.175 31.255 32.500 -0.116 0.000 0.714 347 K HN 0.463 nan 8.250 nan 0.000 0.440 348 T N 1.483 115.864 114.554 -0.289 0.000 2.777 348 T HA -0.075 4.274 4.350 -0.001 0.000 0.266 348 T C 1.992 176.339 174.700 -0.588 0.000 1.040 348 T CA 1.375 63.121 62.100 -0.590 0.000 1.141 348 T CB -0.209 68.193 68.868 -0.775 0.000 0.868 348 T HN 0.313 nan 8.240 nan 0.000 0.444 349 A N 1.578 124.275 122.820 -0.204 0.000 1.908 349 A HA -0.191 4.129 4.320 -0.001 0.000 0.218 349 A C 2.285 180.045 177.584 0.293 0.000 1.181 349 A CA 1.580 53.753 52.037 0.228 0.000 0.627 349 A CB -0.664 18.499 19.000 0.271 0.000 0.818 349 A HN 0.553 nan 8.150 nan 0.000 0.445 350 Q N -1.365 118.497 119.800 0.103 0.000 2.119 350 Q HA -0.137 4.203 4.340 -0.001 0.000 0.201 350 Q C 2.193 178.278 176.000 0.142 0.000 0.972 350 Q CA 1.508 57.379 55.803 0.113 0.000 0.847 350 Q CB -0.268 28.483 28.738 0.021 0.000 0.903 350 Q HN 0.813 nan 8.270 nan 0.000 0.433 351 M N -0.302 119.316 119.600 0.030 0.000 2.099 351 M HA -0.176 4.304 4.480 -0.001 0.000 0.262 351 M C 1.331 177.716 176.300 0.141 0.000 1.067 351 M CA 1.514 56.823 55.300 0.014 0.000 1.124 351 M CB -0.053 32.477 32.600 -0.116 0.000 1.353 351 M HN 0.276 nan 8.290 nan 0.000 0.410 352 W N -0.147 121.219 121.300 0.111 0.000 2.342 352 W HA -0.226 4.436 4.660 0.004 0.000 0.297 352 W C 2.322 178.925 176.519 0.140 0.000 1.213 352 W CA 1.140 58.548 57.345 0.105 0.000 1.251 352 W CB -1.574 27.947 29.460 0.101 0.000 1.136 352 W HN 0.395 nan 8.180 nan 0.000 0.526 353 Y N 1.432 122.007 120.300 0.459 0.000 2.200 353 Y HA -0.297 4.244 4.550 -0.015 0.000 0.290 353 Y C 2.733 178.698 175.900 0.109 0.000 1.137 353 Y CA 2.578 60.870 58.100 0.319 0.000 1.163 353 Y CB -0.645 37.958 38.460 0.238 0.000 0.988 353 Y HN -0.070 nan 8.280 nan 0.000 0.518 354 Q N 0.597 120.541 119.800 0.241 0.000 2.224 354 Q HA -0.187 4.153 4.340 -0.001 0.000 0.203 354 Q C 1.661 177.620 176.000 -0.068 0.000 0.970 354 Q CA 1.777 57.639 55.803 0.098 0.000 0.865 354 Q CB -0.285 28.505 28.738 0.087 0.000 0.922 354 Q HN 0.609 nan 8.270 nan 0.000 0.445 355 Q N -1.394 118.300 119.800 -0.177 0.000 2.482 355 Q HA 0.142 4.482 4.340 -0.001 0.000 0.209 355 Q C 0.629 176.303 176.000 -0.543 0.000 0.961 355 Q CA 0.517 56.079 55.803 -0.403 0.000 0.945 355 Q CB 0.293 28.655 28.738 -0.627 0.000 1.012 355 Q HN 0.583 nan 8.270 nan 0.000 0.515 356 G N 0.463 109.033 108.800 -0.383 0.000 2.176 356 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.232 356 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.232 356 G C -0.010 174.832 174.900 -0.098 0.000 0.986 356 G CA -0.550 44.390 45.100 -0.268 0.000 0.643 356 G HN 0.351 nan 8.290 nan 0.000 0.522 357 F N 0.563 120.506 119.950 -0.011 0.000 2.484 357 F HA 0.527 5.064 4.527 0.017 0.000 0.360 357 F C 1.731 177.657 175.800 0.210 0.000 1.101 357 F CA -0.687 57.349 58.000 0.061 0.000 1.251 357 F CB 0.707 39.681 39.000 -0.044 0.000 1.132 357 F HN -0.117 nan 8.300 nan 0.000 0.570 358 R N 0.589 121.326 120.500 0.394 0.000 2.556 358 R HA 0.125 4.464 4.340 -0.001 0.000 0.276 358 R C -0.314 176.087 176.300 0.169 0.000 0.931 358 R CA 0.228 56.444 56.100 0.193 0.000 1.061 358 R CB 0.715 31.035 30.300 0.033 0.000 1.432 358 R HN 0.663 nan 8.270 nan 0.000 0.547 359 S N -1.248 114.608 115.700 0.259 0.000 2.651 359 S HA 0.415 4.884 4.470 -0.001 0.000 0.279 359 S C 0.857 175.532 174.600 0.124 0.000 1.148 359 S CA -0.815 57.473 58.200 0.148 0.000 0.837 359 S CB 1.355 64.568 63.200 0.021 0.000 1.138 359 S HN -0.026 nan 8.310 nan 0.000 0.478 360 L N 0.440 121.659 121.223 -0.006 0.000 2.275 360 L HA 0.004 4.344 4.340 -0.001 0.000 0.215 360 L C 2.667 179.398 176.870 -0.231 0.000 1.119 360 L CA 1.522 56.260 54.840 -0.169 0.000 0.790 360 L CB -0.530 41.356 42.059 -0.288 0.000 0.919 360 L HN 0.857 nan 8.230 nan 0.000 0.443 361 E N 0.755 120.853 120.200 -0.170 0.000 2.106 361 E HA -0.213 4.136 4.350 -0.001 0.000 0.192 361 E C 1.626 178.075 176.600 -0.252 0.000 0.984 361 E CA 1.429 57.721 56.400 -0.180 0.000 0.806 361 E CB -0.018 29.610 29.700 -0.120 0.000 0.750 361 E HN 0.324 nan 8.360 nan 0.000 0.458 362 D N 0.030 120.272 120.400 -0.263 0.000 2.117 362 D HA -0.132 4.508 4.640 -0.001 0.000 0.197 362 D C 1.848 177.660 176.300 -0.814 0.000 0.987 362 D CA 0.873 54.619 54.000 -0.424 0.000 0.829 362 D CB -0.099 40.553 40.800 -0.247 0.000 0.961 362 D HN 0.243 nan 8.370 nan 0.000 0.460 363 I N 0.785 120.883 120.570 -0.786 0.000 2.163 363 I HA -0.180 3.990 4.170 -0.001 0.000 0.240 363 I C 2.482 178.189 176.117 -0.683 0.000 1.081 363 I CA 0.878 61.573 61.300 -1.008 0.000 1.353 363 I CB -0.996 36.405 38.000 -0.998 0.000 1.054 363 I HN 0.047 nan 8.210 nan 0.000 0.407 364 R N 1.220 121.442 120.500 -0.464 0.000 2.083 364 R HA -0.188 4.152 4.340 -0.001 0.000 0.237 364 R C 2.458 178.585 176.300 -0.290 0.000 1.137 364 R CA 2.433 58.341 56.100 -0.320 0.000 0.951 364 R CB -0.060 30.095 30.300 -0.241 0.000 0.851 364 R HN 0.509 nan 8.270 nan 0.000 0.434 365 S N -1.149 114.367 115.700 -0.307 0.000 2.458 365 S HA -0.012 4.457 4.470 -0.001 0.000 0.223 365 S C 1.537 175.981 174.600 -0.260 0.000 1.019 365 S CA 0.351 58.406 58.200 -0.242 0.000 0.937 365 S CB 0.343 63.427 63.200 -0.194 0.000 0.788 365 S HN 0.484 nan 8.310 nan 0.000 0.511 366 Q N 0.173 119.720 119.800 -0.422 0.000 2.288 366 Q HA 0.500 4.840 4.340 -0.001 0.000 0.256 366 Q C 0.481 176.261 176.000 -0.367 0.000 0.835 366 Q CA 0.219 55.804 55.803 -0.364 0.000 0.958 366 Q CB 0.756 29.283 28.738 -0.352 0.000 1.125 366 Q HN 0.574 nan 8.270 nan 0.000 0.513 367 A N 1.222 123.647 122.820 -0.658 0.000 2.371 367 A HA 0.368 4.688 4.320 -0.001 0.000 0.257 367 A C -0.073 177.448 177.584 -0.106 0.000 1.089 367 A CA -0.164 51.633 52.037 -0.400 0.000 0.794 367 A CB 0.933 19.369 19.000 -0.941 0.000 1.029 367 A HN 0.066 nan 8.150 nan 0.000 0.488 368 S N 1.579 117.353 115.700 0.124 0.000 2.439 368 S HA 0.514 4.984 4.470 -0.001 0.000 0.282 368 S C -0.409 174.307 174.600 0.192 0.000 1.170 368 S CA -0.446 57.831 58.200 0.127 0.000 1.054 368 S CB -0.757 62.534 63.200 0.152 0.000 0.956 368 S HN 0.482 nan 8.310 nan 0.000 0.490 369 L N 4.579 125.871 121.223 0.115 0.000 2.325 369 L HA 0.494 4.833 4.340 -0.001 0.000 0.278 369 L C 1.038 177.985 176.870 0.127 0.000 1.023 369 L CA -0.930 54.005 54.840 0.159 0.000 0.811 369 L CB 1.909 44.017 42.059 0.082 0.000 1.249 369 L HN 0.662 nan 8.230 nan 0.000 0.431 370 T N -2.354 112.289 114.554 0.149 0.000 2.788 370 T HA 0.091 4.440 4.350 -0.001 0.000 0.287 370 T C 1.145 175.911 174.700 0.110 0.000 1.007 370 T CA -0.430 61.738 62.100 0.113 0.000 1.005 370 T CB 1.055 69.991 68.868 0.113 0.000 1.012 370 T HN 0.615 nan 8.240 nan 0.000 0.530 371 T N 0.922 115.531 114.554 0.091 0.000 2.720 371 T HA -0.158 4.192 4.350 -0.001 0.000 0.268 371 T C 2.145 176.911 174.700 0.111 0.000 1.037 371 T CA 1.858 64.007 62.100 0.081 0.000 1.144 371 T CB -0.375 68.532 68.868 0.064 0.000 0.864 371 T HN 0.669 nan 8.240 nan 0.000 0.444 372 Q N 0.659 120.555 119.800 0.161 0.000 2.050 372 Q HA -0.128 4.212 4.340 -0.001 0.000 0.202 372 Q C 2.584 178.765 176.000 0.301 0.000 0.980 372 Q CA 1.296 57.248 55.803 0.249 0.000 0.840 372 Q CB -0.214 28.769 28.738 0.409 0.000 0.898 372 Q HN 0.609 nan 8.270 nan 0.000 0.424 373 Q N 0.146 120.109 119.800 0.272 0.000 2.170 373 Q HA -0.135 4.204 4.340 -0.001 0.000 0.203 373 Q C 2.083 178.199 176.000 0.194 0.000 0.976 373 Q CA 1.248 57.220 55.803 0.281 0.000 0.858 373 Q CB -0.185 28.728 28.738 0.292 0.000 0.907 373 Q HN 0.382 nan 8.270 nan 0.000 0.433 374 A N 0.721 123.614 122.820 0.123 0.000 1.930 374 A HA -0.150 4.170 4.320 -0.001 0.000 0.217 374 A C 2.001 179.594 177.584 0.015 0.000 1.175 374 A CA 1.038 53.100 52.037 0.041 0.000 0.627 374 A CB -0.477 18.534 19.000 0.018 0.000 0.815 374 A HN 0.302 nan 8.150 nan 0.000 0.443 375 I N -0.475 120.132 120.570 0.062 0.000 2.286 375 I HA -0.147 4.023 4.170 -0.001 0.000 0.245 375 I C 2.681 178.838 176.117 0.068 0.000 1.104 375 I CA 0.994 62.322 61.300 0.047 0.000 1.397 375 I CB -0.549 37.513 38.000 0.103 0.000 1.072 375 I HN 0.388 nan 8.210 nan 0.000 0.417 376 G N 1.082 110.011 108.800 0.216 0.000 2.418 376 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.217 376 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.217 376 G C 1.642 176.621 174.900 0.132 0.000 1.158 376 G CA 0.552 45.833 45.100 0.300 0.000 0.771 376 G HN 0.236 nan 8.290 nan 0.000 0.545 377 L N 0.851 122.139 121.223 0.109 0.000 2.027 377 L HA 0.105 4.445 4.340 -0.001 0.000 0.206 377 L C 2.663 179.490 176.870 -0.071 0.000 1.074 377 L CA 2.448 57.323 54.840 0.059 0.000 0.745 377 L CB -0.587 41.457 42.059 -0.024 0.000 0.898 377 L HN 0.269 nan 8.230 nan 0.000 0.433 378 K N -1.511 118.766 120.400 -0.205 0.000 2.152 378 K HA -0.202 4.118 4.320 -0.001 0.000 0.206 378 K C 0.715 176.987 176.600 -0.547 0.000 1.048 378 K CA 1.539 57.589 56.287 -0.394 0.000 0.933 378 K CB -0.130 32.047 32.500 -0.538 0.000 0.721 378 K HN 0.512 nan 8.250 nan 0.000 0.447 379 H N -0.781 118.052 119.070 -0.395 0.000 2.472 379 H HA 0.009 4.564 4.556 -0.001 0.000 0.287 379 H C 0.310 175.317 175.328 -0.536 0.000 1.112 379 H CA -0.272 55.391 56.048 -0.641 0.000 1.021 379 H CB -0.014 28.926 29.762 -1.370 0.000 1.635 379 H HN 0.262 nan 8.280 nan 0.000 0.559 380 Y N 1.911 122.079 120.300 -0.221 0.000 2.053 380 Y HA -0.331 4.217 4.550 -0.002 0.000 0.277 380 Y C 2.357 178.260 175.900 0.006 0.000 1.159 380 Y CA 2.136 60.198 58.100 -0.063 0.000 1.125 380 Y CB 0.020 38.469 38.460 -0.018 0.000 0.969 380 Y HN 0.100 nan 8.280 nan 0.000 0.492 381 S N 0.079 115.854 115.700 0.125 0.000 2.368 381 S HA -0.193 4.276 4.470 -0.001 0.000 0.225 381 S C 1.574 176.204 174.600 0.050 0.000 1.030 381 S CA 1.263 59.511 58.200 0.080 0.000 0.999 381 S CB -0.466 62.802 63.200 0.115 0.000 0.844 381 S HN 0.531 nan 8.310 nan 0.000 0.459 382 D N 1.077 121.507 120.400 0.049 0.000 2.116 382 D HA -0.099 4.541 4.640 -0.001 0.000 0.193 382 D C 1.308 177.770 176.300 0.269 0.000 0.998 382 D CA 1.066 55.139 54.000 0.121 0.000 0.836 382 D CB -0.324 40.529 40.800 0.089 0.000 0.951 382 D HN 0.329 nan 8.370 nan 0.000 0.449 383 F N 0.093 120.057 119.950 0.022 0.000 2.771 383 F HA 0.108 4.634 4.527 -0.002 0.000 0.299 383 F C 2.032 177.821 175.800 -0.019 0.000 1.177 383 F CA 0.112 58.117 58.000 0.007 0.000 1.450 383 F CB -0.649 38.381 39.000 0.051 0.000 1.114 383 F HN -0.018 nan 8.300 nan 0.000 0.587 384 L N -1.263 120.031 121.223 0.119 0.000 2.640 384 L HA 0.136 4.476 4.340 -0.001 0.000 0.230 384 L C 0.795 177.699 176.870 0.057 0.000 1.123 384 L CA 0.109 54.973 54.840 0.039 0.000 0.900 384 L CB 0.093 42.121 42.059 -0.052 0.000 1.146 384 L HN -0.187 nan 8.230 nan 0.000 0.484 385 E N 0.903 121.152 120.200 0.083 0.000 2.283 385 E HA 0.427 4.776 4.350 -0.001 0.000 0.267 385 E C -0.379 176.260 176.600 0.065 0.000 1.045 385 E CA -0.328 56.115 56.400 0.071 0.000 0.884 385 E CB 1.726 31.473 29.700 0.079 0.000 1.106 385 E HN 0.120 nan 8.360 nan 0.000 0.408 386 R N 0.635 121.167 120.500 0.052 0.000 2.832 386 R HA 0.570 4.909 4.340 -0.001 0.000 0.271 386 R C 0.114 176.441 176.300 0.045 0.000 0.996 386 R CA -0.709 55.418 56.100 0.045 0.000 0.977 386 R CB 1.641 31.964 30.300 0.039 0.000 1.168 386 R HN 0.489 nan 8.270 nan 0.000 0.482 387 M N 0.501 120.127 119.600 0.044 0.000 2.598 387 M HA 0.619 5.098 4.480 -0.001 0.000 0.317 387 M C -2.608 173.722 176.300 0.050 0.000 1.179 387 M CA -2.297 53.030 55.300 0.045 0.000 0.936 387 M CB 2.291 34.917 32.600 0.043 0.000 1.713 387 M HN 0.228 nan 8.290 nan 0.000 0.460 388 P HA 0.100 nan 4.420 nan 0.000 0.271 388 P C -0.200 177.147 177.300 0.078 0.000 1.218 388 P CA -0.120 63.012 63.100 0.053 0.000 0.780 388 P CB 0.574 32.301 31.700 0.044 0.000 0.901 389 R N 1.548 122.104 120.500 0.094 0.000 2.159 389 R HA -0.179 4.160 4.340 -0.001 0.000 0.237 389 R C 1.062 177.487 176.300 0.210 0.000 1.131 389 R CA 1.471 57.678 56.100 0.179 0.000 0.982 389 R CB -0.784 29.591 30.300 0.125 0.000 0.868 389 R HN 0.260 nan 8.270 nan 0.000 0.453 390 E N 1.337 121.611 120.200 0.124 0.000 2.110 390 E HA -0.196 4.154 4.350 -0.001 0.000 0.193 390 E C 1.760 178.408 176.600 0.080 0.000 0.988 390 E CA 1.602 58.064 56.400 0.103 0.000 0.804 390 E CB -0.107 29.631 29.700 0.063 0.000 0.745 390 E HN 0.626 nan 8.360 nan 0.000 0.458 391 E N -0.063 120.177 120.200 0.067 0.000 2.152 391 E HA -0.092 4.258 4.350 -0.001 0.000 0.192 391 E C 1.904 178.519 176.600 0.025 0.000 0.983 391 E CA 0.784 57.211 56.400 0.046 0.000 0.818 391 E CB -0.051 29.676 29.700 0.045 0.000 0.758 391 E HN 0.246 nan 8.360 nan 0.000 0.467 392 A N 0.314 123.148 122.820 0.023 0.000 1.933 392 A HA -0.159 4.160 4.320 -0.001 0.000 0.218 392 A C 2.323 179.766 177.584 -0.236 0.000 1.175 392 A CA 1.898 53.883 52.037 -0.087 0.000 0.628 392 A CB -0.855 18.113 19.000 -0.052 0.000 0.814 392 A HN 0.313 nan 8.150 nan 0.000 0.444 393 T N 0.278 114.755 114.554 -0.129 0.000 2.746 393 T HA -0.151 4.199 4.350 -0.001 0.000 0.267 393 T C 1.717 176.366 174.700 -0.085 0.000 1.039 393 T CA 1.657 63.683 62.100 -0.123 0.000 1.142 393 T CB -0.306 68.616 68.868 0.089 0.000 0.866 393 T HN 0.687 nan 8.240 nan 0.000 0.444 394 E N 0.654 120.834 120.200 -0.034 0.000 2.077 394 E HA -0.073 4.277 4.350 -0.001 0.000 0.193 394 E C 2.192 178.763 176.600 -0.048 0.000 0.989 394 E CA 0.947 57.329 56.400 -0.030 0.000 0.800 394 E CB -0.314 29.389 29.700 0.004 0.000 0.746 394 E HN 0.480 nan 8.360 nan 0.000 0.452 395 I N 1.221 121.787 120.570 -0.007 0.000 2.252 395 I HA -0.219 3.951 4.170 -0.001 0.000 0.245 395 I C 2.754 178.858 176.117 -0.022 0.000 1.102 395 I CA 0.874 62.217 61.300 0.072 0.000 1.385 395 I CB -0.184 37.908 38.000 0.153 0.000 1.064 395 I HN 0.086 nan 8.210 nan 0.000 0.414 396 E N 0.929 121.071 120.200 -0.098 0.000 2.077 396 E HA -0.246 4.103 4.350 -0.001 0.000 0.193 396 E C 2.075 178.617 176.600 -0.096 0.000 0.989 396 E CA 1.463 57.794 56.400 -0.115 0.000 0.800 396 E CB -0.045 29.519 29.700 -0.227 0.000 0.746 396 E HN 0.445 nan 8.360 nan 0.000 0.452 397 Q N -0.136 119.601 119.800 -0.105 0.000 2.124 397 Q HA -0.081 4.259 4.340 -0.001 0.000 0.202 397 Q C 2.229 178.146 176.000 -0.139 0.000 0.977 397 Q CA 1.658 57.403 55.803 -0.097 0.000 0.850 397 Q CB -0.586 28.105 28.738 -0.078 0.000 0.901 397 Q HN 0.309 nan 8.270 nan 0.000 0.429 398 T N 0.921 115.346 114.554 -0.215 0.000 2.746 398 T HA -0.083 4.266 4.350 -0.001 0.000 0.267 398 T C 2.115 176.638 174.700 -0.296 0.000 1.039 398 T CA 1.311 63.189 62.100 -0.371 0.000 1.142 398 T CB -0.190 68.192 68.868 -0.810 0.000 0.866 398 T HN 0.038 nan 8.240 nan 0.000 0.444 399 V N 1.422 121.222 119.914 -0.190 0.000 2.307 399 V HA -0.195 3.925 4.120 -0.001 0.000 0.245 399 V C 2.641 178.702 176.094 -0.054 0.000 1.045 399 V CA 1.786 64.048 62.300 -0.064 0.000 1.024 399 V CB -0.701 31.142 31.823 0.033 0.000 0.651 399 V HN 0.478 nan 8.190 nan 0.000 0.449 400 Q N 0.326 120.086 119.800 -0.067 0.000 2.061 400 Q HA -0.299 4.041 4.340 -0.001 0.000 0.204 400 Q C 2.384 178.335 176.000 -0.082 0.000 0.984 400 Q CA 2.302 58.063 55.803 -0.070 0.000 0.846 400 Q CB -0.164 28.535 28.738 -0.064 0.000 0.902 400 Q HN 0.624 nan 8.270 nan 0.000 0.421 401 K N -0.372 119.977 120.400 -0.085 0.000 2.032 401 K HA -0.175 4.145 4.320 -0.001 0.000 0.209 401 K C 1.945 178.517 176.600 -0.048 0.000 1.048 401 K CA 1.308 57.550 56.287 -0.074 0.000 0.927 401 K CB -0.265 32.185 32.500 -0.084 0.000 0.712 401 K HN 0.279 nan 8.250 nan 0.000 0.441 402 A N 0.794 123.594 122.820 -0.033 0.000 1.933 402 A HA -0.093 4.227 4.320 -0.001 0.000 0.218 402 A C 2.270 179.942 177.584 0.148 0.000 1.175 402 A CA 1.861 53.930 52.037 0.054 0.000 0.628 402 A CB -0.696 18.329 19.000 0.042 0.000 0.814 402 A HN 0.503 nan 8.150 nan 0.000 0.444 403 A N -0.716 122.110 122.820 0.010 0.000 1.872 403 A HA -0.139 4.181 4.320 -0.001 0.000 0.214 403 A C 2.042 179.290 177.584 -0.560 0.000 1.187 403 A CA 1.383 53.292 52.037 -0.214 0.000 0.614 403 A CB -0.526 18.372 19.000 -0.170 0.000 0.826 403 A HN 0.605 nan 8.150 nan 0.000 0.442 404 Q N -0.441 119.184 119.800 -0.291 0.000 2.436 404 Q HA 0.050 4.390 4.340 -0.001 0.000 0.209 404 Q C 2.126 178.011 176.000 -0.192 0.000 0.965 404 Q CA 0.613 56.259 55.803 -0.262 0.000 0.910 404 Q CB -0.297 28.346 28.738 -0.159 0.000 0.980 404 Q HN 0.690 nan 8.270 nan 0.000 0.491 405 A N 1.057 123.815 122.820 -0.103 0.000 1.933 405 A HA -0.157 4.163 4.320 -0.001 0.000 0.218 405 A C 1.542 179.190 177.584 0.106 0.000 1.175 405 A CA 1.208 53.267 52.037 0.037 0.000 0.628 405 A CB -0.464 18.615 19.000 0.131 0.000 0.814 405 A HN 0.545 nan 8.150 nan 0.000 0.444 406 F N -3.019 116.920 119.950 -0.018 0.000 2.678 406 F HA 0.464 4.990 4.527 -0.001 0.000 0.305 406 F C 0.030 175.826 175.800 -0.006 0.000 1.090 406 F CA -0.590 57.402 58.000 -0.013 0.000 1.272 406 F CB 0.111 39.102 39.000 -0.015 0.000 1.060 406 F HN 0.121 nan 8.300 nan 0.000 0.576 407 N N 0.794 119.283 118.700 -0.352 0.000 3.151 407 N HA -0.023 4.716 4.740 -0.001 0.000 0.219 407 N C 0.381 175.758 175.510 -0.223 0.000 1.434 407 N CA 0.734 53.645 53.050 -0.233 0.000 0.767 407 N CB 0.825 39.166 38.487 -0.244 0.000 1.564 407 N HN 0.113 nan 8.380 nan 0.000 0.612 408 S N -0.207 115.412 115.700 -0.136 0.000 2.537 408 S HA -0.045 4.425 4.470 -0.001 0.000 0.240 408 S C 1.678 176.185 174.600 -0.156 0.000 0.981 408 S CA 1.165 59.285 58.200 -0.132 0.000 0.948 408 S CB -0.101 63.048 63.200 -0.085 0.000 0.759 408 S HN 0.485 nan 8.310 nan 0.000 0.531 409 G N 0.792 109.503 108.800 -0.149 0.000 2.712 409 G HA2 0.273 4.233 3.960 -0.001 0.000 0.212 409 G HA3 0.273 4.233 3.960 -0.001 0.000 0.212 409 G C 0.389 174.916 174.900 -0.621 0.000 1.142 409 G CA -0.416 44.485 45.100 -0.332 0.000 0.789 409 G HN 0.498 nan 8.290 nan 0.000 0.535 410 L N 1.146 122.165 121.223 -0.339 0.000 2.462 410 L HA 0.219 4.559 4.340 -0.001 0.000 0.272 410 L C -0.146 176.568 176.870 -0.260 0.000 1.166 410 L CA -0.636 54.036 54.840 -0.280 0.000 0.880 410 L CB 1.132 43.058 42.059 -0.222 0.000 1.142 410 L HN 0.032 nan 8.230 nan 0.000 0.473 411 L N 4.887 125.959 121.223 -0.251 0.000 2.257 411 L HA 0.373 4.712 4.340 -0.001 0.000 0.290 411 L C -0.658 176.149 176.870 -0.105 0.000 1.044 411 L CA 0.145 54.873 54.840 -0.186 0.000 0.810 411 L CB 0.803 42.715 42.059 -0.247 0.000 1.193 411 L HN 0.601 nan 8.230 nan 0.000 0.425 412 C N 4.560 123.830 119.300 -0.049 0.000 2.379 412 C HA 0.831 5.290 4.460 -0.001 0.000 0.323 412 C C -0.352 174.673 174.990 0.058 0.000 1.262 412 C CA -0.949 58.072 59.018 0.006 0.000 1.581 412 C CB 1.153 28.882 27.740 -0.019 0.000 2.221 412 C HN 0.603 nan 8.230 nan 0.000 0.497 413 V N 2.462 122.446 119.914 0.118 0.000 2.686 413 V HA 0.711 4.831 4.120 -0.001 0.000 0.306 413 V C 0.148 176.317 176.094 0.125 0.000 1.065 413 V CA -0.474 61.912 62.300 0.144 0.000 0.894 413 V CB 1.742 33.703 31.823 0.229 0.000 1.004 413 V HN 1.048 nan 8.190 nan 0.000 0.424 414 A N 3.068 125.930 122.820 0.069 0.000 2.362 414 A HA 0.622 4.942 4.320 -0.001 0.000 0.276 414 A C 0.255 177.898 177.584 0.098 0.000 1.153 414 A CA -0.106 51.922 52.037 -0.014 0.000 0.813 414 A CB 0.126 18.935 19.000 -0.320 0.000 1.081 414 A HN 0.951 nan 8.150 nan 0.000 0.507 415 C N 1.305 120.592 119.300 -0.021 0.000 3.015 415 C HA 0.915 5.375 4.460 -0.001 0.000 0.161 415 C C 1.839 176.759 174.990 -0.117 0.000 2.859 415 C CA 0.458 59.446 59.018 -0.049 0.000 1.951 415 C CB -0.467 27.221 27.740 -0.086 0.000 3.072 415 C HN 1.728 nan 8.230 nan 0.000 0.388 416 G N 1.147 109.809 108.800 -0.231 0.000 2.581 416 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.291 416 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.291 416 G C 1.079 175.935 174.900 -0.074 0.000 1.277 416 G CA 1.452 46.437 45.100 -0.191 0.000 0.959 416 G HN 1.573 nan 8.290 nan 0.000 0.554 417 S N -1.368 114.305 115.700 -0.045 0.000 2.419 417 S HA -0.189 4.280 4.470 -0.001 0.000 0.235 417 S C 1.985 176.592 174.600 0.011 0.000 1.019 417 S CA 2.235 60.426 58.200 -0.014 0.000 0.982 417 S CB -0.413 62.788 63.200 0.001 0.000 0.789 417 S HN 1.100 nan 8.310 nan 0.000 0.490 418 Y N 2.653 122.909 120.300 -0.074 0.000 2.114 418 Y HA -0.064 4.485 4.550 -0.001 0.000 0.284 418 Y C 2.791 178.662 175.900 -0.048 0.000 1.143 418 Y CA 1.935 60.003 58.100 -0.053 0.000 1.135 418 Y CB -0.439 37.989 38.460 -0.053 0.000 0.980 418 Y HN 0.194 nan 8.280 nan 0.000 0.499 419 R N 0.344 120.874 120.500 0.049 0.000 2.148 419 R HA -0.077 4.263 4.340 -0.001 0.000 0.227 419 R C 1.974 178.210 176.300 -0.106 0.000 1.103 419 R CA 1.110 57.190 56.100 -0.034 0.000 0.983 419 R CB -0.131 30.192 30.300 0.039 0.000 0.874 419 R HN 0.311 nan 8.270 nan 0.000 0.451 420 R N -0.570 119.870 120.500 -0.099 0.000 2.323 420 R HA 0.047 4.386 4.340 -0.001 0.000 0.198 420 R C 0.722 176.952 176.300 -0.116 0.000 0.988 420 R CA 0.675 56.709 56.100 -0.110 0.000 1.041 420 R CB 0.303 30.545 30.300 -0.096 0.000 0.926 420 R HN 0.494 nan 8.270 nan 0.000 0.476 421 G N 1.802 110.505 108.800 -0.162 0.000 2.147 421 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.244 421 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.244 421 G C -0.150 174.677 174.900 -0.122 0.000 1.005 421 G CA -0.141 44.856 45.100 -0.171 0.000 0.713 421 G HN 0.097 nan 8.290 nan 0.000 0.515 422 K N -0.031 120.314 120.400 -0.093 0.000 2.258 422 K HA 0.598 4.917 4.320 -0.001 0.000 0.264 422 K C 1.576 178.153 176.600 -0.039 0.000 1.007 422 K CA 0.205 56.465 56.287 -0.046 0.000 0.941 422 K CB 0.876 33.366 32.500 -0.017 0.000 0.966 422 K HN 0.440 nan 8.250 nan 0.000 0.480 423 A N 1.530 124.340 122.820 -0.018 0.000 2.014 423 A HA -0.064 4.255 4.320 -0.001 0.000 0.218 423 A C 0.914 178.509 177.584 0.018 0.000 1.163 423 A CA 1.594 53.629 52.037 -0.005 0.000 0.652 423 A CB -0.275 18.725 19.000 -0.000 0.000 0.808 423 A HN 0.787 nan 8.150 nan 0.000 0.449 424 T N -4.320 110.249 114.554 0.024 0.000 2.906 424 T HA 0.590 4.939 4.350 -0.001 0.000 0.295 424 T C -0.800 173.927 174.700 0.044 0.000 1.061 424 T CA -0.850 61.273 62.100 0.039 0.000 1.000 424 T CB 1.522 70.410 68.868 0.033 0.000 1.103 424 T HN 0.214 nan 8.240 nan 0.000 0.486 425 C N 1.030 120.362 119.300 0.054 0.000 2.712 425 C HA 0.894 5.354 4.460 -0.001 0.000 0.308 425 C C 1.659 176.666 174.990 0.029 0.000 1.201 425 C CA -0.236 58.811 59.018 0.047 0.000 1.554 425 C CB 1.307 29.092 27.740 0.075 0.000 2.117 425 C HN 1.224 nan 8.230 nan 0.000 0.480 426 G N 0.574 109.382 108.800 0.013 0.000 2.682 426 G HA2 0.157 4.117 3.960 -0.001 0.000 0.221 426 G HA3 0.157 4.117 3.960 -0.001 0.000 0.221 426 G C -0.474 174.413 174.900 -0.022 0.000 1.386 426 G CA 0.470 45.573 45.100 0.005 0.000 0.909 426 G HN 0.719 nan 8.290 nan 0.000 0.558 427 D N 0.201 120.576 120.400 -0.041 0.000 2.225 427 D HA 0.478 5.118 4.640 -0.001 0.000 0.248 427 D C -0.170 176.083 176.300 -0.080 0.000 1.096 427 D CA -0.226 53.732 54.000 -0.070 0.000 0.863 427 D CB 2.174 42.937 40.800 -0.061 0.000 1.156 427 D HN -0.016 nan 8.370 nan 0.000 0.450 428 V N 3.775 123.646 119.914 -0.071 0.000 2.488 428 V HA 0.145 4.265 4.120 -0.001 0.000 0.277 428 V C -0.034 175.993 176.094 -0.112 0.000 1.046 428 V CA -0.194 62.054 62.300 -0.087 0.000 0.986 428 V CB 0.984 32.775 31.823 -0.054 0.000 0.989 428 V HN 0.446 nan 8.190 nan 0.000 0.475 429 D N 4.389 124.647 120.400 -0.236 0.000 2.414 429 D HA 0.394 5.034 4.640 -0.001 0.000 0.232 429 D C -0.694 175.496 176.300 -0.185 0.000 1.070 429 D CA -0.128 53.604 54.000 -0.446 0.000 0.839 429 D CB 2.230 42.276 40.800 -1.257 0.000 1.079 429 D HN 0.250 nan 8.370 nan 0.000 0.521 430 V N 3.251 123.269 119.914 0.173 0.000 2.417 430 V HA 0.336 4.455 4.120 -0.001 0.000 0.291 430 V C 0.199 176.558 176.094 0.442 0.000 1.024 430 V CA -0.880 61.562 62.300 0.238 0.000 0.861 430 V CB 2.109 34.028 31.823 0.160 0.000 0.985 430 V HN 0.401 nan 8.190 nan 0.000 0.436 431 L N 6.538 127.998 121.223 0.396 0.000 2.295 431 L HA 0.699 5.038 4.340 -0.001 0.000 0.285 431 L C -0.954 176.036 176.870 0.199 0.000 1.035 431 L CA -0.270 54.785 54.840 0.358 0.000 0.806 431 L CB 1.124 43.447 42.059 0.440 0.000 1.214 431 L HN 0.564 nan 8.230 nan 0.000 0.426 432 I N 4.443 125.082 120.570 0.115 0.000 2.545 432 I HA 0.519 4.688 4.170 -0.001 0.000 0.292 432 I C -0.252 175.857 176.117 -0.013 0.000 1.040 432 I CA -0.265 61.046 61.300 0.018 0.000 1.068 432 I CB 2.273 40.253 38.000 -0.033 0.000 1.251 432 I HN 0.615 nan 8.210 nan 0.000 0.424 433 T N 3.061 117.567 114.554 -0.080 0.000 2.671 433 T HA 0.431 4.781 4.350 -0.001 0.000 0.300 433 T C -1.974 172.687 174.700 -0.065 0.000 1.238 433 T CA -0.435 61.616 62.100 -0.081 0.000 1.020 433 T CB 1.660 70.405 68.868 -0.206 0.000 1.503 433 T HN 0.628 nan 8.240 nan 0.000 0.497 434 H N 0.527 119.521 119.070 -0.128 0.000 2.947 434 H HA 0.379 4.934 4.556 -0.001 0.000 0.354 434 H C -2.446 172.647 175.328 -0.392 0.000 1.085 434 H CA -1.639 54.293 56.048 -0.192 0.000 1.253 434 H CB 2.544 32.250 29.762 -0.092 0.000 1.757 434 H HN 0.289 nan 8.280 nan 0.000 0.523 435 P HA -0.153 nan 4.420 nan 0.000 0.217 435 P C 0.750 177.788 177.300 -0.437 0.000 1.148 435 P CA 1.672 64.191 63.100 -0.968 0.000 0.828 435 P CB 0.261 31.591 31.700 -0.618 0.000 0.783 436 D N -1.740 118.704 120.400 0.073 0.000 2.371 436 D HA 0.024 4.663 4.640 -0.001 0.000 0.221 436 D C 1.371 177.653 176.300 -0.030 0.000 0.986 436 D CA 0.815 54.793 54.000 -0.038 0.000 0.899 436 D CB -1.306 39.424 40.800 -0.118 0.000 0.902 436 D HN 0.169 nan 8.370 nan 0.000 0.530 437 G N -0.713 108.093 108.800 0.009 0.000 2.203 437 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.263 437 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.263 437 G C 1.029 176.038 174.900 0.181 0.000 1.012 437 G CA 1.082 46.243 45.100 0.102 0.000 0.749 437 G HN 0.884 nan 8.290 nan 0.000 0.512 438 R N -1.865 118.729 120.500 0.157 0.000 2.773 438 R HA 0.544 4.884 4.340 -0.001 0.000 0.196 438 R C 2.074 178.341 176.300 -0.055 0.000 0.938 438 R CA 1.452 57.610 56.100 0.096 0.000 1.265 438 R CB -0.615 29.679 30.300 -0.010 0.000 1.668 438 R HN 0.684 nan 8.270 nan 0.000 0.583 439 S N 1.463 117.063 115.700 -0.167 0.000 2.603 439 S HA -0.069 4.400 4.470 -0.001 0.000 0.229 439 S C 1.513 176.070 174.600 -0.073 0.000 0.972 439 S CA 0.767 58.822 58.200 -0.241 0.000 0.935 439 S CB -0.473 62.358 63.200 -0.614 0.000 0.769 439 S HN 0.838 nan 8.310 nan 0.000 0.536 440 H N 0.645 119.687 119.070 -0.047 0.000 2.544 440 H HA 0.229 4.784 4.556 -0.001 0.000 0.269 440 H C 0.381 175.711 175.328 0.003 0.000 0.970 440 H CA -0.130 55.916 56.048 -0.004 0.000 1.219 440 H CB -0.226 29.549 29.762 0.021 0.000 1.421 440 H HN 0.227 nan 8.280 nan 0.000 0.555 441 R N 1.123 121.222 120.500 -0.669 0.000 2.537 441 R HA 0.190 4.530 4.340 -0.001 0.000 0.280 441 R C 0.681 176.898 176.300 -0.138 0.000 1.058 441 R CA 0.550 56.395 56.100 -0.425 0.000 1.057 441 R CB 0.242 30.314 30.300 -0.381 0.000 0.973 441 R HN 0.501 nan 8.270 nan 0.000 0.438 442 G N 3.479 112.254 108.800 -0.042 0.000 2.386 442 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.295 442 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.295 442 G C 0.487 175.412 174.900 0.041 0.000 0.979 442 G CA 0.847 45.964 45.100 0.028 0.000 1.193 442 G HN 0.837 nan 8.290 nan 0.000 0.508 443 I N -4.754 115.848 120.570 0.053 0.000 4.227 443 I HA 0.418 4.588 4.170 -0.001 0.000 0.334 443 I C 1.920 178.080 176.117 0.071 0.000 1.341 443 I CA -0.442 60.913 61.300 0.090 0.000 1.123 443 I CB -0.092 38.010 38.000 0.170 0.000 1.097 443 I HN 0.031 nan 8.210 nan 0.000 0.399 444 F N 2.471 122.463 119.950 0.070 0.000 2.046 444 F HA -0.166 4.361 4.527 0.000 0.000 0.297 444 F C 2.798 178.593 175.800 -0.009 0.000 1.123 444 F CA 2.223 60.253 58.000 0.049 0.000 1.199 444 F CB -0.677 38.362 39.000 0.065 0.000 0.972 444 F HN 0.035 nan 8.300 nan 0.000 0.474 445 S N -0.336 115.481 115.700 0.196 0.000 2.387 445 S HA -0.219 4.250 4.470 -0.001 0.000 0.230 445 S C 2.074 176.657 174.600 -0.029 0.000 1.035 445 S CA 1.335 59.574 58.200 0.066 0.000 1.014 445 S CB -0.311 62.910 63.200 0.036 0.000 0.836 445 S HN 0.315 nan 8.310 nan 0.000 0.466 446 R N 0.155 120.586 120.500 -0.114 0.000 2.073 446 R HA 0.013 4.353 4.340 -0.001 0.000 0.229 446 R C 2.374 178.480 176.300 -0.324 0.000 1.120 446 R CA 1.065 56.969 56.100 -0.327 0.000 0.967 446 R CB -0.581 29.337 30.300 -0.636 0.000 0.862 446 R HN 0.297 nan 8.270 nan 0.000 0.436 447 L N 1.299 122.433 121.223 -0.148 0.000 2.017 447 L HA -0.124 4.216 4.340 -0.001 0.000 0.208 447 L C 1.988 178.872 176.870 0.023 0.000 1.073 447 L CA 1.671 56.543 54.840 0.053 0.000 0.745 447 L CB -0.444 41.718 42.059 0.172 0.000 0.894 447 L HN 0.107 nan 8.230 nan 0.000 0.432 448 L N -0.609 120.626 121.223 0.020 0.000 2.046 448 L HA -0.192 4.147 4.340 -0.001 0.000 0.208 448 L C 2.253 179.105 176.870 -0.031 0.000 1.077 448 L CA 1.261 56.073 54.840 -0.047 0.000 0.747 448 L CB -0.916 41.103 42.059 -0.067 0.000 0.896 448 L HN 0.302 nan 8.230 nan 0.000 0.432 449 D N -0.734 119.646 120.400 -0.033 0.000 2.144 449 D HA -0.166 4.473 4.640 -0.001 0.000 0.200 449 D C 2.367 178.652 176.300 -0.024 0.000 0.978 449 D CA 1.425 55.407 54.000 -0.031 0.000 0.833 449 D CB 0.057 40.827 40.800 -0.050 0.000 0.961 449 D HN 0.148 nan 8.370 nan 0.000 0.470 450 S N -0.055 115.623 115.700 -0.038 0.000 2.368 450 S HA -0.050 4.419 4.470 -0.001 0.000 0.224 450 S C 2.089 176.706 174.600 0.028 0.000 1.029 450 S CA 0.508 58.701 58.200 -0.012 0.000 0.988 450 S CB -0.186 63.011 63.200 -0.005 0.000 0.838 450 S HN 0.174 nan 8.310 nan 0.000 0.462 451 L N 0.583 121.835 121.223 0.049 0.000 2.275 451 L HA 0.019 4.358 4.340 -0.001 0.000 0.215 451 L C 2.798 179.747 176.870 0.132 0.000 1.119 451 L CA 0.914 55.824 54.840 0.117 0.000 0.790 451 L CB -0.334 41.825 42.059 0.167 0.000 0.919 451 L HN 0.273 nan 8.230 nan 0.000 0.443 452 R N -0.664 119.877 120.500 0.068 0.000 2.100 452 R HA -0.131 4.208 4.340 -0.001 0.000 0.220 452 R C 2.223 178.558 176.300 0.057 0.000 1.091 452 R CA 0.650 56.786 56.100 0.061 0.000 0.986 452 R CB -0.149 30.172 30.300 0.035 0.000 0.888 452 R HN 0.165 nan 8.270 nan 0.000 0.444 453 Q N 1.853 121.677 119.800 0.041 0.000 2.112 453 Q HA -0.217 4.122 4.340 -0.001 0.000 0.206 453 Q C 1.354 177.379 176.000 0.043 0.000 0.987 453 Q CA 2.158 57.979 55.803 0.031 0.000 0.858 453 Q CB 0.003 28.750 28.738 0.015 0.000 0.905 453 Q HN 0.532 nan 8.270 nan 0.000 0.420 454 E N -2.007 118.228 120.200 0.059 0.000 2.489 454 E HA 0.152 4.501 4.350 -0.001 0.000 0.193 454 E C 0.827 177.486 176.600 0.099 0.000 1.057 454 E CA 0.428 56.867 56.400 0.065 0.000 0.866 454 E CB -0.066 29.664 29.700 0.051 0.000 0.916 454 E HN 0.407 nan 8.360 nan 0.000 0.500 455 G N 1.196 110.059 108.800 0.105 0.000 2.155 455 G HA2 -0.380 3.579 3.960 -0.001 0.000 0.257 455 G HA3 -0.380 3.579 3.960 -0.001 0.000 0.257 455 G C 0.317 175.306 174.900 0.149 0.000 0.983 455 G CA 0.389 45.552 45.100 0.105 0.000 0.676 455 G HN 0.431 nan 8.290 nan 0.000 0.528 456 F N 0.495 120.454 119.950 0.016 0.000 2.113 456 F HA 0.325 4.852 4.527 0.000 0.000 0.297 456 F C 1.515 177.336 175.800 0.035 0.000 1.103 456 F CA 0.866 58.874 58.000 0.014 0.000 1.248 456 F CB -0.030 38.974 39.000 0.006 0.000 0.999 456 F HN 0.145 nan 8.300 nan 0.000 0.475 457 L N 1.211 122.432 121.223 -0.004 0.000 2.319 457 L HA 0.171 4.510 4.340 -0.001 0.000 0.280 457 L C 1.359 178.232 176.870 0.004 0.000 1.099 457 L CA 0.308 55.106 54.840 -0.069 0.000 0.828 457 L CB 1.188 43.262 42.059 0.026 0.000 1.150 457 L HN 0.211 nan 8.230 nan 0.000 0.442 458 T N -2.635 111.929 114.554 0.016 0.000 2.990 458 T HA 0.215 4.564 4.350 -0.001 0.000 0.249 458 T C 0.339 175.095 174.700 0.094 0.000 1.039 458 T CA -0.067 62.085 62.100 0.088 0.000 1.036 458 T CB 0.557 69.539 68.868 0.191 0.000 0.994 458 T HN 0.446 nan 8.240 nan 0.000 0.489 459 D N 0.793 121.244 120.400 0.085 0.000 2.706 459 D HA 0.364 5.003 4.640 -0.001 0.000 0.225 459 D C -1.937 174.398 176.300 0.059 0.000 1.241 459 D CA -0.374 53.672 54.000 0.076 0.000 0.784 459 D CB 2.400 43.255 40.800 0.092 0.000 1.521 459 D HN 0.112 nan 8.370 nan 0.000 0.461 460 D N 1.840 122.264 120.400 0.040 0.000 2.278 460 D HA 0.334 4.973 4.640 -0.001 0.000 0.245 460 D C 1.006 177.222 176.300 -0.141 0.000 1.052 460 D CA -0.406 53.577 54.000 -0.027 0.000 0.834 460 D CB 2.533 43.396 40.800 0.104 0.000 1.194 460 D HN 0.207 nan 8.370 nan 0.000 0.481 461 L N 0.505 121.532 121.223 -0.326 0.000 2.349 461 L HA 0.198 4.537 4.340 -0.001 0.000 0.200 461 L C 0.338 177.114 176.870 -0.157 0.000 1.064 461 L CA 0.494 55.139 54.840 -0.325 0.000 0.821 461 L CB 0.450 42.012 42.059 -0.828 0.000 1.027 461 L HN 0.116 nan 8.230 nan 0.000 0.476 462 V N -0.544 119.230 119.914 -0.232 0.000 2.524 462 V HA 0.445 4.564 4.120 -0.001 0.000 0.297 462 V C -0.814 175.176 176.094 -0.173 0.000 1.035 462 V CA -0.347 61.889 62.300 -0.106 0.000 0.867 462 V CB 1.626 33.444 31.823 -0.009 0.000 1.004 462 V HN 0.139 nan 8.190 nan 0.000 0.426 463 S N 4.128 119.781 115.700 -0.078 0.000 2.325 463 S HA 0.231 4.700 4.470 -0.001 0.000 0.228 463 S C -0.754 173.823 174.600 -0.039 0.000 0.942 463 S CA -0.478 57.696 58.200 -0.045 0.000 1.070 463 S CB 0.950 64.221 63.200 0.118 0.000 1.232 463 S HN 0.814 nan 8.310 nan 0.000 0.405 464 Q N 3.032 122.789 119.800 -0.072 0.000 2.678 464 Q HA 0.253 4.592 4.340 -0.001 0.000 0.222 464 Q C 0.501 176.477 176.000 -0.041 0.000 1.281 464 Q CA -0.068 55.711 55.803 -0.039 0.000 0.994 464 Q CB 0.241 28.962 28.738 -0.028 0.000 1.452 464 Q HN 0.707 nan 8.270 nan 0.000 0.570 465 E N 1.439 121.628 120.200 -0.018 0.000 2.502 465 E HA -0.107 4.242 4.350 -0.001 0.000 0.194 465 E C 0.537 177.147 176.600 0.016 0.000 1.062 465 E CA 0.234 56.636 56.400 0.002 0.000 0.867 465 E CB 0.520 30.230 29.700 0.017 0.000 0.888 465 E HN 0.539 nan 8.360 nan 0.000 0.510 466 E N 0.696 120.903 120.200 0.012 0.000 2.216 466 E HA -0.062 4.287 4.350 -0.001 0.000 0.192 466 E C 0.424 177.035 176.600 0.018 0.000 0.988 466 E CA 0.408 56.817 56.400 0.015 0.000 0.834 466 E CB 0.042 29.750 29.700 0.012 0.000 0.772 466 E HN 0.016 nan 8.360 nan 0.000 0.479 467 N N -0.091 118.621 118.700 0.020 0.000 2.422 467 N HA 0.154 4.893 4.740 -0.001 0.000 0.266 467 N C 0.753 176.290 175.510 0.045 0.000 1.007 467 N CA 0.003 53.069 53.050 0.027 0.000 0.941 467 N CB 1.417 39.919 38.487 0.024 0.000 1.115 467 N HN 0.016 nan 8.380 nan 0.000 0.492 468 G N 1.865 110.692 108.800 0.046 0.000 2.708 468 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.210 468 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.210 468 G C 0.644 175.593 174.900 0.081 0.000 1.141 468 G CA 0.364 45.500 45.100 0.061 0.000 0.788 468 G HN 0.589 nan 8.290 nan 0.000 0.531 469 Q N -0.104 119.742 119.800 0.077 0.000 2.220 469 Q HA 0.120 4.459 4.340 -0.001 0.000 0.205 469 Q C 0.834 176.910 176.000 0.127 0.000 0.865 469 Q CA -0.224 55.635 55.803 0.093 0.000 0.960 469 Q CB 0.276 29.052 28.738 0.063 0.000 1.097 469 Q HN 0.690 nan 8.270 nan 0.000 0.493 470 Q N 0.801 120.680 119.800 0.131 0.000 2.304 470 Q HA -0.123 4.216 4.340 -0.001 0.000 0.315 470 Q C 0.455 176.604 176.000 0.248 0.000 1.075 470 Q CA 0.772 56.629 55.803 0.090 0.000 0.988 470 Q CB 0.629 29.333 28.738 -0.056 0.000 1.146 470 Q HN 0.255 nan 8.270 nan 0.000 0.383 471 Q N 2.473 122.378 119.800 0.174 0.000 2.423 471 Q HA 0.092 4.431 4.340 -0.001 0.000 0.231 471 Q C -0.331 175.866 176.000 0.330 0.000 0.894 471 Q CA 0.532 56.507 55.803 0.286 0.000 0.938 471 Q CB 0.667 29.507 28.738 0.170 0.000 1.079 471 Q HN 0.586 nan 8.270 nan 0.000 0.552 472 K N -1.007 119.444 120.400 0.086 0.000 2.480 472 K HA 0.412 4.731 4.320 -0.001 0.000 0.258 472 K C -1.786 174.750 176.600 -0.107 0.000 0.990 472 K CA -0.934 55.418 56.287 0.108 0.000 0.857 472 K CB 1.797 34.352 32.500 0.091 0.000 1.384 472 K HN -0.119 nan 8.250 nan 0.000 0.446 473 Y N 1.959 122.242 120.300 -0.028 0.000 2.386 473 Y HA 0.462 5.012 4.550 0.001 0.000 0.334 473 Y C -1.979 173.952 175.900 0.053 0.000 1.002 473 Y CA -0.891 57.172 58.100 -0.061 0.000 1.068 473 Y CB 1.534 40.015 38.460 0.035 0.000 1.203 473 Y HN 0.549 nan 8.280 nan 0.000 0.443 474 L N 7.213 128.012 121.223 -0.706 0.000 2.349 474 L HA 0.882 5.222 4.340 -0.001 0.000 0.278 474 L C 0.118 176.398 176.870 -0.983 0.000 0.996 474 L CA -0.551 53.959 54.840 -0.550 0.000 0.825 474 L CB 1.499 43.419 42.059 -0.232 0.000 1.243 474 L HN 0.909 nan 8.230 nan 0.000 0.412 475 G N 2.351 110.696 108.800 -0.759 0.000 2.731 475 G HA2 0.691 4.651 3.960 -0.001 0.000 0.309 475 G HA3 0.691 4.651 3.960 -0.001 0.000 0.309 475 G C -1.664 173.083 174.900 -0.255 0.000 1.273 475 G CA -0.403 44.385 45.100 -0.520 0.000 0.798 475 G HN 0.197 nan 8.290 nan 0.000 0.509 476 V N -0.109 119.747 119.914 -0.095 0.000 2.656 476 V HA 0.648 4.768 4.120 -0.001 0.000 0.307 476 V C 0.156 176.179 176.094 -0.118 0.000 1.051 476 V CA -0.642 61.597 62.300 -0.101 0.000 0.893 476 V CB 0.748 32.534 31.823 -0.062 0.000 0.999 476 V HN 1.390 nan 8.190 nan 0.000 0.426 477 C N 3.280 122.437 119.300 -0.238 0.000 3.154 477 C HA 0.993 5.452 4.460 -0.001 0.000 0.312 477 C C -0.680 174.046 174.990 -0.440 0.000 1.349 477 C CA -0.946 57.731 59.018 -0.568 0.000 1.518 477 C CB 2.090 29.109 27.740 -1.202 0.000 1.934 477 C HN 1.080 nan 8.230 nan 0.000 0.462 478 R N 1.139 121.327 120.500 -0.519 0.000 2.523 478 R HA 0.570 4.909 4.340 -0.001 0.000 0.278 478 R C -1.457 174.821 176.300 -0.037 0.000 1.150 478 R CA -0.557 55.373 56.100 -0.283 0.000 0.987 478 R CB 1.030 31.058 30.300 -0.454 0.000 1.232 478 R HN 0.937 nan 8.270 nan 0.000 0.424 479 L N 4.741 126.026 121.223 0.103 0.000 2.473 479 L HA 0.315 4.655 4.340 -0.001 0.000 0.268 479 L C -1.787 175.139 176.870 0.093 0.000 1.215 479 L CA -1.595 53.367 54.840 0.203 0.000 0.823 479 L CB 0.282 42.427 42.059 0.143 0.000 1.099 479 L HN 0.484 nan 8.230 nan 0.000 0.483 480 P HA 0.346 nan 4.420 nan 0.000 0.274 480 P C -0.190 177.126 177.300 0.027 0.000 1.246 480 P CA 0.092 63.221 63.100 0.049 0.000 0.795 480 P CB 0.831 32.558 31.700 0.045 0.000 1.006 481 G N 0.409 109.220 108.800 0.019 0.000 2.712 481 G HA2 -0.025 3.934 3.960 -0.001 0.000 0.683 481 G HA3 -0.025 3.934 3.960 -0.001 0.000 0.683 481 G C -2.877 172.029 174.900 0.009 0.000 1.320 481 G CA -0.808 44.301 45.100 0.014 0.000 0.847 481 G HN 0.591 nan 8.290 nan 0.000 0.553 482 P HA 0.483 nan 4.420 nan 0.000 0.276 482 P C 0.994 178.300 177.300 0.010 0.000 1.252 482 P CA 1.247 64.353 63.100 0.010 0.000 0.802 482 P CB 0.778 32.485 31.700 0.012 0.000 1.035 483 G N 0.432 109.238 108.800 0.011 0.000 2.179 483 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.257 483 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.257 483 G C 0.175 175.081 174.900 0.010 0.000 1.010 483 G CA -0.145 44.963 45.100 0.014 0.000 0.736 483 G HN 0.600 nan 8.290 nan 0.000 0.513 484 R N -0.317 120.181 120.500 -0.003 0.000 2.474 484 R HA 0.645 4.985 4.340 -0.001 0.000 0.295 484 R C 0.373 176.648 176.300 -0.041 0.000 0.980 484 R CA -0.670 55.418 56.100 -0.019 0.000 0.934 484 R CB 1.036 31.316 30.300 -0.033 0.000 1.101 484 R HN 0.224 nan 8.270 nan 0.000 0.469 485 R N 1.000 121.479 120.500 -0.034 0.000 2.787 485 R HA 0.360 4.700 4.340 -0.001 0.000 0.271 485 R C -0.351 175.902 176.300 -0.078 0.000 0.993 485 R CA -1.088 55.005 56.100 -0.011 0.000 0.993 485 R CB 0.615 30.946 30.300 0.052 0.000 1.155 485 R HN 0.571 nan 8.270 nan 0.000 0.486 486 H N 1.241 120.310 119.070 -0.000 0.000 2.803 486 H HA 0.258 4.814 4.556 -0.000 0.000 0.330 486 H C 0.167 175.480 175.328 -0.026 0.000 1.057 486 H CA 0.388 56.392 56.048 -0.075 0.000 1.458 486 H CB 0.610 30.232 29.762 -0.233 0.000 1.470 486 H HN -0.037 nan 8.280 nan 0.000 0.560 487 R N 2.329 122.844 120.500 0.025 0.000 2.854 487 R HA 0.443 4.782 4.340 -0.001 0.000 0.271 487 R C -0.169 176.078 176.300 -0.088 0.000 0.996 487 R CA -1.110 54.992 56.100 0.004 0.000 0.961 487 R CB 1.422 31.710 30.300 -0.020 0.000 1.182 487 R HN 0.562 nan 8.270 nan 0.000 0.479 488 R N 1.365 121.756 120.500 -0.181 0.000 2.340 488 R HA 0.342 4.682 4.340 -0.001 0.000 0.300 488 R C -0.425 175.777 176.300 -0.163 0.000 1.069 488 R CA -0.825 55.077 56.100 -0.330 0.000 0.984 488 R CB 0.544 30.553 30.300 -0.484 0.000 1.003 488 R HN 0.304 nan 8.270 nan 0.000 0.459 489 L N 3.165 124.316 121.223 -0.120 0.000 2.381 489 L HA 0.434 4.774 4.340 -0.001 0.000 0.274 489 L C -1.365 175.557 176.870 0.087 0.000 0.988 489 L CA -0.367 54.488 54.840 0.025 0.000 0.824 489 L CB 1.970 44.095 42.059 0.111 0.000 1.263 489 L HN 0.443 nan 8.230 nan 0.000 0.410 490 D N 6.362 126.853 120.400 0.152 0.000 2.502 490 D HA 0.543 5.182 4.640 -0.001 0.000 0.249 490 D C -0.624 175.946 176.300 0.450 0.000 1.092 490 D CA 0.191 54.356 54.000 0.276 0.000 0.839 490 D CB 2.299 43.283 40.800 0.306 0.000 1.264 490 D HN 0.436 nan 8.370 nan 0.000 0.511 491 I N 2.533 123.410 120.570 0.512 0.000 2.509 491 I HA 0.469 4.638 4.170 -0.001 0.000 0.293 491 I C -0.065 176.349 176.117 0.496 0.000 1.020 491 I CA -1.071 60.542 61.300 0.522 0.000 1.088 491 I CB 2.044 40.358 38.000 0.524 0.000 1.267 491 I HN 0.241 nan 8.210 nan 0.000 0.430 492 I N 3.590 124.363 120.570 0.338 0.000 2.545 492 I HA 0.690 4.859 4.170 -0.001 0.000 0.292 492 I C -1.253 174.956 176.117 0.153 0.000 1.040 492 I CA -0.913 60.511 61.300 0.207 0.000 1.068 492 I CB 2.141 40.035 38.000 -0.178 0.000 1.251 492 I HN 0.146 nan 8.210 nan 0.000 0.424 493 V N 6.311 126.317 119.914 0.154 0.000 2.384 493 V HA 0.633 4.752 4.120 -0.001 0.000 0.287 493 V C 0.058 176.231 176.094 0.132 0.000 1.020 493 V CA -0.500 61.814 62.300 0.024 0.000 0.850 493 V CB 1.657 33.336 31.823 -0.241 0.000 0.987 493 V HN 0.698 nan 8.190 nan 0.000 0.436 494 V N 3.776 123.745 119.914 0.091 0.000 2.962 494 V HA 0.808 4.928 4.120 -0.001 0.000 0.313 494 V C -2.770 173.229 176.094 -0.158 0.000 1.099 494 V CA -2.599 59.738 62.300 0.062 0.000 0.971 494 V CB 2.503 34.370 31.823 0.073 0.000 1.028 494 V HN 0.646 nan 8.190 nan 0.000 0.430 495 P HA 0.125 nan 4.420 nan 0.000 0.275 495 P C -0.067 177.113 177.300 -0.200 0.000 1.228 495 P CA 0.075 62.751 63.100 -0.706 0.000 0.786 495 P CB 0.816 32.338 31.700 -0.297 0.000 0.927 496 Y N 2.964 123.098 120.300 -0.276 0.000 2.193 496 Y HA -0.281 4.268 4.550 -0.001 0.000 0.285 496 Y C 2.577 178.498 175.900 0.035 0.000 1.166 496 Y CA 2.723 60.766 58.100 -0.095 0.000 1.181 496 Y CB -0.941 37.479 38.460 -0.067 0.000 0.976 496 Y HN 0.420 nan 8.280 nan 0.000 0.520 497 S N -0.785 114.939 115.700 0.041 0.000 2.442 497 S HA -0.187 4.282 4.470 -0.001 0.000 0.236 497 S C 1.362 175.959 174.600 -0.005 0.000 1.007 497 S CA 1.563 59.768 58.200 0.008 0.000 0.965 497 S CB -0.394 62.832 63.200 0.043 0.000 0.773 497 S HN 0.677 nan 8.310 nan 0.000 0.504 498 E N -0.344 119.869 120.200 0.021 0.000 2.501 498 E HA 0.229 4.579 4.350 -0.001 0.000 0.201 498 E C 0.844 177.495 176.600 0.085 0.000 1.016 498 E CA -0.396 56.035 56.400 0.051 0.000 0.920 498 E CB -0.087 29.668 29.700 0.092 0.000 1.023 498 E HN 0.452 nan 8.360 nan 0.000 0.474 499 F N 2.686 122.548 119.950 -0.146 0.000 2.063 499 F HA -0.290 4.236 4.527 -0.001 0.000 0.298 499 F C 2.205 177.964 175.800 -0.067 0.000 1.109 499 F CA 1.776 59.695 58.000 -0.135 0.000 1.212 499 F CB -0.665 38.144 39.000 -0.317 0.000 0.973 499 F HN 0.041 nan 8.300 nan 0.000 0.480 500 A N -0.604 122.096 122.820 -0.200 0.000 1.883 500 A HA -0.240 4.079 4.320 -0.001 0.000 0.217 500 A C 2.474 179.995 177.584 -0.105 0.000 1.186 500 A CA 1.954 53.843 52.037 -0.247 0.000 0.624 500 A CB -1.639 17.276 19.000 -0.141 0.000 0.822 500 A HN 0.558 nan 8.150 nan 0.000 0.444 501 C N -1.130 118.148 119.300 -0.037 0.000 2.435 501 C HA 0.136 4.596 4.460 -0.001 0.000 0.279 501 C C 3.299 178.317 174.990 0.047 0.000 1.321 501 C CA 0.609 59.626 59.018 -0.001 0.000 1.752 501 C CB -1.316 26.420 27.740 -0.006 0.000 1.959 501 C HN 0.697 nan 8.230 nan 0.000 0.500 502 A N 0.119 122.973 122.820 0.056 0.000 1.898 502 A HA -0.094 4.225 4.320 -0.001 0.000 0.216 502 A C 2.021 179.727 177.584 0.204 0.000 1.181 502 A CA 1.424 53.537 52.037 0.127 0.000 0.620 502 A CB -0.584 18.490 19.000 0.123 0.000 0.819 502 A HN 0.480 nan 8.150 nan 0.000 0.442 503 L N -0.755 120.520 121.223 0.086 0.000 2.056 503 L HA -0.084 4.256 4.340 -0.001 0.000 0.207 503 L C 2.237 179.160 176.870 0.089 0.000 1.078 503 L CA 1.895 56.768 54.840 0.055 0.000 0.749 503 L CB -0.573 41.343 42.059 -0.238 0.000 0.901 503 L HN 0.350 nan 8.230 nan 0.000 0.433 504 L N -1.246 120.022 121.223 0.075 0.000 2.017 504 L HA -0.240 4.100 4.340 -0.001 0.000 0.208 504 L C 2.449 179.410 176.870 0.152 0.000 1.073 504 L CA 2.177 57.084 54.840 0.112 0.000 0.745 504 L CB -1.059 41.052 42.059 0.086 0.000 0.894 504 L HN 0.522 nan 8.230 nan 0.000 0.432 505 Y N -0.595 119.745 120.300 0.067 0.000 2.097 505 Y HA -0.316 4.233 4.550 -0.002 0.000 0.282 505 Y C 2.268 178.295 175.900 0.213 0.000 1.152 505 Y CA 2.021 60.175 58.100 0.090 0.000 1.136 505 Y CB -1.021 37.450 38.460 0.019 0.000 0.975 505 Y HN 0.219 nan 8.280 nan 0.000 0.498 506 F N 0.059 119.771 119.950 -0.395 0.000 2.451 506 F HA -0.178 4.348 4.527 -0.002 0.000 0.299 506 F C 1.899 177.562 175.800 -0.229 0.000 1.101 506 F CA 1.073 58.798 58.000 -0.458 0.000 1.436 506 F CB 0.119 39.058 39.000 -0.101 0.000 1.074 506 F HN 0.140 nan 8.300 nan 0.000 0.553 507 T N -0.404 114.150 114.554 -0.000 0.000 2.978 507 T HA 0.158 4.507 4.350 -0.001 0.000 0.262 507 T C 1.181 175.831 174.700 -0.083 0.000 1.063 507 T CA 0.711 62.781 62.100 -0.051 0.000 1.140 507 T CB -0.467 68.390 68.868 -0.018 0.000 0.886 507 T HN 0.551 nan 8.240 nan 0.000 0.470 508 G N 1.750 110.522 108.800 -0.047 0.000 2.575 508 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.267 508 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.267 508 G C 0.395 175.264 174.900 -0.053 0.000 1.264 508 G CA 0.010 45.111 45.100 0.001 0.000 0.935 508 G HN 0.993 nan 8.290 nan 0.000 0.568 509 S N -0.016 115.668 115.700 -0.027 0.000 2.617 509 S HA 0.587 5.057 4.470 -0.001 0.000 0.255 509 S C 1.948 176.633 174.600 0.141 0.000 1.318 509 S CA 0.835 59.081 58.200 0.076 0.000 0.978 509 S CB 1.043 64.330 63.200 0.145 0.000 0.961 509 S HN 2.323 nan 8.310 nan 0.000 0.582 510 A N 0.241 123.142 122.820 0.136 0.000 1.877 510 A HA -0.161 4.158 4.320 -0.001 0.000 0.216 510 A C 2.249 179.948 177.584 0.192 0.000 1.186 510 A CA 1.826 53.950 52.037 0.145 0.000 0.620 510 A CB -1.689 17.392 19.000 0.135 0.000 0.822 510 A HN 1.054 nan 8.150 nan 0.000 0.443 511 H N -2.001 117.171 119.070 0.170 0.000 2.387 511 H HA -0.165 4.391 4.556 -0.001 0.000 0.299 511 H C 1.979 177.438 175.328 0.219 0.000 1.090 511 H CA 1.855 58.032 56.048 0.215 0.000 1.332 511 H CB -0.250 29.686 29.762 0.291 0.000 1.386 511 H HN 0.525 nan 8.280 nan 0.000 0.516 512 F N 1.934 121.848 119.950 -0.059 0.000 2.102 512 F HA -0.223 4.303 4.527 -0.001 0.000 0.298 512 F C 2.133 177.717 175.800 -0.360 0.000 1.105 512 F CA 1.558 59.273 58.000 -0.475 0.000 1.239 512 F CB -0.297 38.300 39.000 -0.671 0.000 0.991 512 F HN 0.104 nan 8.300 nan 0.000 0.474 513 N N 0.789 119.394 118.700 -0.159 0.000 2.069 513 N HA -0.165 4.575 4.740 -0.001 0.000 0.191 513 N C 1.878 177.258 175.510 -0.217 0.000 1.031 513 N CA 1.618 54.558 53.050 -0.184 0.000 0.852 513 N CB -0.485 38.029 38.487 0.045 0.000 1.018 513 N HN 0.366 nan 8.380 nan 0.000 0.423 514 R N 0.251 120.676 120.500 -0.125 0.000 2.081 514 R HA 0.058 4.397 4.340 -0.001 0.000 0.235 514 R C 2.266 178.468 176.300 -0.163 0.000 1.131 514 R CA 1.259 57.310 56.100 -0.083 0.000 0.960 514 R CB -0.234 30.080 30.300 0.023 0.000 0.856 514 R HN 0.139 nan 8.270 nan 0.000 0.436 515 S N 0.981 116.509 115.700 -0.286 0.000 2.368 515 S HA -0.153 4.316 4.470 -0.001 0.000 0.224 515 S C 1.857 176.278 174.600 -0.298 0.000 1.029 515 S CA 1.260 59.310 58.200 -0.249 0.000 0.988 515 S CB -0.112 62.971 63.200 -0.195 0.000 0.838 515 S HN 0.286 nan 8.310 nan 0.000 0.462 516 M N 1.195 120.482 119.600 -0.521 0.000 2.175 516 M HA -0.061 4.419 4.480 -0.001 0.000 0.264 516 M C 2.052 178.172 176.300 -0.301 0.000 1.063 516 M CA 1.351 56.343 55.300 -0.513 0.000 1.119 516 M CB -0.026 32.090 32.600 -0.805 0.000 1.377 516 M HN 0.115 nan 8.290 nan 0.000 0.415 517 R N -0.168 120.190 120.500 -0.236 0.000 2.090 517 R HA -0.009 4.331 4.340 -0.001 0.000 0.228 517 R C 2.274 178.512 176.300 -0.104 0.000 1.110 517 R CA 1.209 57.223 56.100 -0.142 0.000 0.973 517 R CB -0.525 29.718 30.300 -0.095 0.000 0.869 517 R HN 0.454 nan 8.270 nan 0.000 0.440 518 A N 1.477 124.236 122.820 -0.101 0.000 1.902 518 A HA -0.162 4.158 4.320 -0.001 0.000 0.217 518 A C 2.088 179.631 177.584 -0.067 0.000 1.181 518 A CA 1.065 53.062 52.037 -0.066 0.000 0.623 518 A CB -0.450 18.520 19.000 -0.051 0.000 0.818 518 A HN 0.229 nan 8.150 nan 0.000 0.443 519 L N -0.115 121.055 121.223 -0.089 0.000 2.017 519 L HA -0.075 4.264 4.340 -0.001 0.000 0.208 519 L C 2.665 179.493 176.870 -0.070 0.000 1.073 519 L CA 2.278 57.074 54.840 -0.073 0.000 0.745 519 L CB -0.880 41.125 42.059 -0.090 0.000 0.894 519 L HN 0.344 nan 8.230 nan 0.000 0.432 520 A N -0.498 122.267 122.820 -0.091 0.000 1.908 520 A HA -0.303 4.016 4.320 -0.001 0.000 0.218 520 A C 2.472 180.025 177.584 -0.053 0.000 1.181 520 A CA 2.129 54.121 52.037 -0.076 0.000 0.627 520 A CB -0.704 18.241 19.000 -0.090 0.000 0.818 520 A HN 0.552 nan 8.150 nan 0.000 0.445 521 K N -0.261 120.109 120.400 -0.050 0.000 2.097 521 K HA -0.152 4.168 4.320 -0.001 0.000 0.206 521 K C 2.003 178.584 176.600 -0.032 0.000 1.049 521 K CA 1.913 58.178 56.287 -0.036 0.000 0.933 521 K CB -0.362 32.118 32.500 -0.034 0.000 0.717 521 K HN 0.620 nan 8.250 nan 0.000 0.442 522 T N -1.418 113.116 114.554 -0.034 0.000 3.007 522 T HA -0.037 4.313 4.350 -0.001 0.000 0.270 522 T C 1.171 175.857 174.700 -0.024 0.000 1.107 522 T CA 0.867 62.950 62.100 -0.028 0.000 1.118 522 T CB -0.051 68.802 68.868 -0.026 0.000 0.889 522 T HN 0.222 nan 8.240 nan 0.000 0.506 523 K N 0.703 121.087 120.400 -0.025 0.000 2.437 523 K HA 0.412 4.731 4.320 -0.001 0.000 0.205 523 K C 1.239 177.828 176.600 -0.019 0.000 1.026 523 K CA 0.123 56.398 56.287 -0.020 0.000 1.153 523 K CB 0.361 32.848 32.500 -0.021 0.000 0.863 523 K HN 0.420 nan 8.250 nan 0.000 0.502 524 G N 1.898 110.686 108.800 -0.020 0.000 2.179 524 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.257 524 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.257 524 G C 0.077 174.967 174.900 -0.018 0.000 1.010 524 G CA 0.613 45.703 45.100 -0.017 0.000 0.736 524 G HN 0.225 nan 8.290 nan 0.000 0.513 525 M N -0.291 119.295 119.600 -0.023 0.000 2.852 525 M HA 0.713 5.192 4.480 -0.001 0.000 0.301 525 M C 0.397 176.679 176.300 -0.029 0.000 1.229 525 M CA -0.386 54.898 55.300 -0.026 0.000 0.832 525 M CB 2.352 34.933 32.600 -0.031 0.000 1.726 525 M HN 0.606 nan 8.290 nan 0.000 0.497 526 S N 0.900 116.582 115.700 -0.031 0.000 2.540 526 S HA 0.797 5.267 4.470 -0.001 0.000 0.275 526 S C -1.618 172.958 174.600 -0.039 0.000 1.123 526 S CA -0.877 57.304 58.200 -0.032 0.000 0.907 526 S CB 1.955 65.144 63.200 -0.020 0.000 1.081 526 S HN 0.636 nan 8.310 nan 0.000 0.476 527 L N 2.623 123.816 121.223 -0.050 0.000 2.410 527 L HA 0.899 5.239 4.340 -0.001 0.000 0.270 527 L C -0.424 176.415 176.870 -0.051 0.000 0.983 527 L CA 0.296 55.100 54.840 -0.060 0.000 0.822 527 L CB 1.896 43.896 42.059 -0.098 0.000 1.285 527 L HN 1.184 nan 8.230 nan 0.000 0.409 528 S N 2.323 117.996 115.700 -0.045 0.000 2.720 528 S HA 0.480 4.949 4.470 -0.001 0.000 0.287 528 S C 0.350 174.883 174.600 -0.111 0.000 1.168 528 S CA -0.155 58.002 58.200 -0.072 0.000 0.832 528 S CB 1.131 64.306 63.200 -0.042 0.000 1.166 528 S HN 0.686 nan 8.310 nan 0.000 0.493 529 E N 0.375 120.409 120.200 -0.277 0.000 2.409 529 E HA -0.163 4.187 4.350 -0.001 0.000 0.198 529 E C 0.802 177.222 176.600 -0.301 0.000 1.024 529 E CA 1.104 57.289 56.400 -0.358 0.000 0.861 529 E CB -0.479 28.695 29.700 -0.877 0.000 0.788 529 E HN 0.738 nan 8.360 nan 0.000 0.521 530 H N 0.907 119.918 119.070 -0.098 0.000 2.418 530 H HA 0.476 5.031 4.556 -0.001 0.000 0.300 530 H C 0.985 176.292 175.328 -0.036 0.000 1.041 530 H CA 1.097 57.111 56.048 -0.056 0.000 1.364 530 H CB 0.832 30.562 29.762 -0.053 0.000 1.439 530 H HN 0.286 nan 8.280 nan 0.000 0.540 531 A N 0.307 123.175 122.820 0.079 0.000 2.544 531 A HA 0.402 4.722 4.320 -0.001 0.000 0.291 531 A C -2.007 175.578 177.584 0.003 0.000 1.055 531 A CA -0.684 51.373 52.037 0.034 0.000 0.651 531 A CB 0.740 19.763 19.000 0.038 0.000 1.296 531 A HN 0.076 nan 8.150 nan 0.000 0.431 532 L N 0.926 122.143 121.223 -0.009 0.000 2.287 532 L HA 0.808 5.148 4.340 -0.001 0.000 0.287 532 L C -0.358 176.503 176.870 -0.015 0.000 1.022 532 L CA 0.278 55.104 54.840 -0.024 0.000 0.814 532 L CB 1.542 43.581 42.059 -0.034 0.000 1.217 532 L HN 0.627 nan 8.230 nan 0.000 0.420 533 S N 2.433 118.124 115.700 -0.016 0.000 2.568 533 S HA 0.733 5.202 4.470 -0.001 0.000 0.302 533 S C -0.476 174.116 174.600 -0.014 0.000 1.082 533 S CA -0.535 57.658 58.200 -0.012 0.000 1.009 533 S CB 1.868 65.062 63.200 -0.009 0.000 1.069 533 S HN 0.766 nan 8.310 nan 0.000 0.500 534 T N 0.302 114.850 114.554 -0.010 0.000 2.942 534 T HA 0.600 4.949 4.350 -0.001 0.000 0.289 534 T C 0.008 174.703 174.700 -0.008 0.000 1.044 534 T CA 0.300 62.394 62.100 -0.010 0.000 1.023 534 T CB 0.887 69.750 68.868 -0.007 0.000 1.123 534 T HN 1.567 nan 8.240 nan 0.000 0.512 535 A N 1.448 124.263 122.820 -0.008 0.000 2.791 535 A HA -0.089 4.230 4.320 -0.001 0.000 0.292 535 A C 0.318 177.898 177.584 -0.007 0.000 1.487 535 A CA 0.695 52.728 52.037 -0.007 0.000 0.760 535 A CB -2.591 16.406 19.000 -0.005 0.000 1.031 535 A HN 0.903 nan 8.150 nan 0.000 0.503 536 V N 0.097 120.006 119.914 -0.008 0.000 2.614 536 V HA 0.336 4.455 4.120 -0.001 0.000 0.291 536 V C 0.889 176.980 176.094 -0.006 0.000 1.049 536 V CA 0.051 62.346 62.300 -0.008 0.000 1.038 536 V CB 1.629 33.446 31.823 -0.010 0.000 0.980 536 V HN 0.508 nan 8.190 nan 0.000 0.481 537 V N 6.944 126.855 119.914 -0.004 0.000 2.407 537 V HA 0.497 4.616 4.120 -0.001 0.000 0.278 537 V C 0.292 176.387 176.094 0.001 0.000 1.037 537 V CA -0.495 61.804 62.300 -0.002 0.000 0.900 537 V CB 1.074 32.896 31.823 -0.001 0.000 0.983 537 V HN 0.829 nan 8.190 nan 0.000 0.459 538 R N 2.872 123.374 120.500 0.003 0.000 2.807 538 R HA 0.483 4.823 4.340 -0.001 0.000 0.276 538 R C -0.549 175.762 176.300 0.019 0.000 0.979 538 R CA -0.897 55.209 56.100 0.010 0.000 0.928 538 R CB 2.002 32.305 30.300 0.006 0.000 1.191 538 R HN 0.872 nan 8.270 nan 0.000 0.471 539 N N -0.864 117.859 118.700 0.039 0.000 2.366 539 N HA 0.068 4.808 4.740 -0.001 0.000 0.277 539 N C 0.449 175.997 175.510 0.063 0.000 1.275 539 N CA -0.440 52.650 53.050 0.066 0.000 0.964 539 N CB -0.005 38.548 38.487 0.110 0.000 1.167 539 N HN 0.328 nan 8.380 nan 0.000 0.568 540 T N -1.278 113.317 114.554 0.068 0.000 3.051 540 T HA -0.083 4.266 4.350 -0.001 0.000 0.269 540 T C 0.172 174.757 174.700 -0.192 0.000 1.127 540 T CA 1.314 63.368 62.100 -0.076 0.000 1.107 540 T CB -0.542 68.234 68.868 -0.153 0.000 0.898 540 T HN 0.512 nan 8.240 nan 0.000 0.517 541 H N -0.341 118.714 119.070 -0.025 0.000 2.520 541 H HA 0.444 5.000 4.556 -0.001 0.000 0.284 541 H C 1.690 176.998 175.328 -0.033 0.000 1.037 541 H CA -0.115 55.915 56.048 -0.031 0.000 1.168 541 H CB -0.100 29.647 29.762 -0.025 0.000 1.497 541 H HN 0.322 nan 8.280 nan 0.000 0.547 542 G N -0.166 108.668 108.800 0.056 0.000 2.168 542 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.263 542 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.263 542 G C 0.691 175.609 174.900 0.030 0.000 0.977 542 G CA 0.155 45.269 45.100 0.023 0.000 0.659 542 G HN 0.795 nan 8.290 nan 0.000 0.533 543 C N 0.925 120.255 119.300 0.050 0.000 2.527 543 C HA 0.786 5.246 4.460 -0.001 0.000 0.396 543 C C 1.006 176.007 174.990 0.018 0.000 1.289 543 C CA -0.068 58.967 59.018 0.029 0.000 2.047 543 C CB 0.434 28.188 27.740 0.022 0.000 2.568 543 C HN 0.638 nan 8.230 nan 0.000 0.573 544 K N 3.380 123.786 120.400 0.009 0.000 2.402 544 K HA 0.427 4.747 4.320 -0.001 0.000 0.285 544 K C 0.754 177.356 176.600 0.003 0.000 1.054 544 K CA 0.722 57.011 56.287 0.004 0.000 1.001 544 K CB 0.452 32.952 32.500 0.000 0.000 0.946 544 K HN 0.914 nan 8.250 nan 0.000 0.473 545 V N 3.273 123.188 119.914 0.003 0.000 3.048 545 V HA 0.233 4.352 4.120 -0.001 0.000 0.241 545 V C 0.888 176.982 176.094 -0.001 0.000 1.129 545 V CA 1.195 63.496 62.300 0.001 0.000 1.128 545 V CB 0.186 32.012 31.823 0.005 0.000 0.849 545 V HN 0.737 nan 8.190 nan 0.000 0.475 546 G N 0.255 109.055 108.800 -0.001 0.000 2.416 546 G HA2 0.563 4.523 3.960 -0.001 0.000 0.324 546 G HA3 0.563 4.523 3.960 -0.001 0.000 0.324 546 G C -1.471 173.426 174.900 -0.005 0.000 1.194 546 G CA -0.495 44.603 45.100 -0.003 0.000 0.922 546 G HN 0.133 nan 8.290 nan 0.000 0.467 547 P HA 0.012 nan 4.420 nan 0.000 0.219 547 P C 1.346 178.642 177.300 -0.007 0.000 1.150 547 P CA 1.415 64.510 63.100 -0.008 0.000 0.814 547 P CB 0.355 32.049 31.700 -0.010 0.000 0.787 548 G N 0.787 109.584 108.800 -0.006 0.000 2.562 548 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.250 548 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.250 548 G C -0.731 174.166 174.900 -0.005 0.000 1.269 548 G CA -0.384 44.712 45.100 -0.005 0.000 0.919 548 G HN 0.400 nan 8.290 nan 0.000 0.574 549 R N -0.936 119.561 120.500 -0.004 0.000 2.534 549 R HA 0.553 4.892 4.340 -0.001 0.000 0.301 549 R C -0.401 175.897 176.300 -0.003 0.000 0.961 549 R CA -0.885 55.213 56.100 -0.003 0.000 0.871 549 R CB 2.365 32.664 30.300 -0.001 0.000 1.170 549 R HN 0.433 nan 8.270 nan 0.000 0.446 550 V N 5.144 125.057 119.914 -0.001 0.000 2.521 550 V HA 0.100 4.220 4.120 -0.001 0.000 0.286 550 V C 0.537 176.632 176.094 0.002 0.000 1.034 550 V CA -0.025 62.275 62.300 0.000 0.000 1.045 550 V CB 0.538 32.362 31.823 0.003 0.000 0.974 550 V HN 0.527 nan 8.190 nan 0.000 0.480 551 L N 7.200 128.423 121.223 -0.000 0.000 2.375 551 L HA 0.397 4.737 4.340 -0.001 0.000 0.271 551 L C -2.161 174.711 176.870 0.003 0.000 1.107 551 L CA -1.749 53.092 54.840 0.001 0.000 0.806 551 L CB 1.040 43.098 42.059 -0.002 0.000 1.146 551 L HN 0.445 nan 8.230 nan 0.000 0.447 552 P HA 0.083 nan 4.420 nan 0.000 0.270 552 P C -0.626 176.676 177.300 0.003 0.000 1.242 552 P CA -0.132 62.972 63.100 0.007 0.000 0.768 552 P CB 0.441 32.147 31.700 0.011 0.000 0.820 553 T N 0.729 115.281 114.554 -0.004 0.000 3.410 553 T HA 0.282 4.631 4.350 -0.001 0.000 0.328 553 T C -1.681 173.002 174.700 -0.029 0.000 1.567 553 T CA -1.854 60.240 62.100 -0.010 0.000 1.626 553 T CB 0.755 69.616 68.868 -0.011 0.000 0.939 553 T HN 0.146 nan 8.240 nan 0.000 0.656 554 P HA -0.008 nan 4.420 nan 0.000 0.220 554 P C 0.659 177.919 177.300 -0.067 0.000 1.148 554 P CA 1.015 64.089 63.100 -0.044 0.000 0.803 554 P CB 0.083 31.778 31.700 -0.007 0.000 0.782 555 T N -4.902 109.620 114.554 -0.053 0.000 2.883 555 T HA 0.321 4.671 4.350 -0.001 0.000 0.296 555 T C 0.884 175.571 174.700 -0.023 0.000 1.117 555 T CA -0.747 61.309 62.100 -0.073 0.000 1.006 555 T CB 2.139 70.965 68.868 -0.070 0.000 1.191 555 T HN -0.187 nan 8.240 nan 0.000 0.508 556 E N 0.331 120.533 120.200 0.002 0.000 2.118 556 E HA -0.139 4.211 4.350 -0.001 0.000 0.195 556 E C 1.847 178.665 176.600 0.363 0.000 0.992 556 E CA 1.148 57.664 56.400 0.194 0.000 0.804 556 E CB -0.068 29.818 29.700 0.310 0.000 0.741 556 E HN 0.604 nan 8.360 nan 0.000 0.458 557 K N 0.727 121.195 120.400 0.113 0.000 2.103 557 K HA -0.175 4.145 4.320 -0.001 0.000 0.207 557 K C 1.755 178.463 176.600 0.180 0.000 1.048 557 K CA 1.359 57.686 56.287 0.066 0.000 0.930 557 K CB -0.034 32.307 32.500 -0.264 0.000 0.716 557 K HN 0.142 nan 8.250 nan 0.000 0.444 558 D N 0.471 120.929 120.400 0.096 0.000 2.117 558 D HA -0.134 4.506 4.640 -0.001 0.000 0.197 558 D C 1.993 178.352 176.300 0.099 0.000 0.987 558 D CA 1.115 55.160 54.000 0.075 0.000 0.829 558 D CB -0.054 40.764 40.800 0.029 0.000 0.961 558 D HN -0.024 nan 8.370 nan 0.000 0.460 559 V N 0.904 120.885 119.914 0.111 0.000 2.295 559 V HA -0.245 3.874 4.120 -0.001 0.000 0.246 559 V C 2.235 178.338 176.094 0.015 0.000 1.049 559 V CA 1.410 63.724 62.300 0.023 0.000 1.024 559 V CB -0.686 31.105 31.823 -0.053 0.000 0.648 559 V HN 0.051 nan 8.190 nan 0.000 0.447 560 F N 0.287 120.287 119.950 0.083 0.000 2.102 560 F HA -0.151 4.376 4.527 -0.000 0.000 0.298 560 F C 2.659 178.497 175.800 0.064 0.000 1.105 560 F CA 2.155 60.208 58.000 0.090 0.000 1.239 560 F CB -0.562 38.541 39.000 0.172 0.000 0.991 560 F HN -0.042 nan 8.300 nan 0.000 0.474 561 R N 0.795 121.453 120.500 0.262 0.000 2.096 561 R HA -0.190 4.149 4.340 -0.001 0.000 0.240 561 R C 2.089 178.441 176.300 0.087 0.000 1.139 561 R CA 1.658 57.846 56.100 0.145 0.000 0.952 561 R CB -0.643 29.719 30.300 0.103 0.000 0.854 561 R HN 0.318 nan 8.270 nan 0.000 0.436 562 L N 0.591 121.852 121.223 0.062 0.000 2.275 562 L HA -0.112 4.228 4.340 -0.001 0.000 0.215 562 L C 1.827 178.705 176.870 0.014 0.000 1.119 562 L CA 0.676 55.533 54.840 0.028 0.000 0.790 562 L CB -0.053 42.014 42.059 0.012 0.000 0.919 562 L HN 0.282 nan 8.230 nan 0.000 0.443 563 L N -0.566 120.664 121.223 0.013 0.000 2.607 563 L HA 0.219 4.559 4.340 -0.001 0.000 0.228 563 L C 1.299 178.183 176.870 0.023 0.000 1.123 563 L CA 0.223 55.057 54.840 -0.010 0.000 0.890 563 L CB -0.169 41.847 42.059 -0.070 0.000 1.103 563 L HN 0.388 nan 8.230 nan 0.000 0.468 564 G N 1.134 109.965 108.800 0.053 0.000 2.221 564 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.265 564 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.265 564 G C -0.089 174.866 174.900 0.091 0.000 1.041 564 G CA 0.122 45.260 45.100 0.062 0.000 0.807 564 G HN 0.265 nan 8.290 nan 0.000 0.502 565 L N -0.391 120.918 121.223 0.144 0.000 2.346 565 L HA 0.521 4.861 4.340 -0.001 0.000 0.274 565 L C -2.140 174.891 176.870 0.268 0.000 1.007 565 L CA -2.521 52.445 54.840 0.211 0.000 0.818 565 L CB 2.200 44.415 42.059 0.261 0.000 1.284 565 L HN -0.145 nan 8.230 nan 0.000 0.424 566 P HA 0.034 nan 4.420 nan 0.000 0.271 566 P C -1.068 176.255 177.300 0.040 0.000 1.216 566 P CA -0.140 63.035 63.100 0.124 0.000 0.771 566 P CB 0.276 32.026 31.700 0.083 0.000 0.864 567 Y N 3.937 124.107 120.300 -0.217 0.000 2.597 567 Y HA 0.083 4.632 4.550 -0.001 0.000 0.336 567 Y C 0.439 175.963 175.900 -0.627 0.000 1.216 567 Y CA 0.381 58.057 58.100 -0.707 0.000 1.463 567 Y CB 0.537 38.723 38.460 -0.456 0.000 1.303 567 Y HN 0.288 nan 8.280 nan 0.000 0.576 568 R N 4.784 124.141 120.500 -1.905 0.000 2.561 568 R HA 0.232 4.571 4.340 -0.001 0.000 0.297 568 R C -0.783 174.768 176.300 -1.248 0.000 0.969 568 R CA -1.120 54.331 56.100 -1.083 0.000 0.879 568 R CB 1.572 31.565 30.300 -0.512 0.000 1.178 568 R HN 0.636 nan 8.270 nan 0.000 0.445 569 E N 2.738 122.550 120.200 -0.647 0.000 2.422 569 E HA 0.008 4.357 4.350 -0.001 0.000 0.260 569 E C -1.648 174.752 176.600 -0.334 0.000 1.108 569 E CA -1.817 54.373 56.400 -0.351 0.000 0.943 569 E CB 0.445 30.061 29.700 -0.140 0.000 0.961 569 E HN 0.299 nan 8.360 nan 0.000 0.443 570 P HA -0.202 nan 4.420 nan 0.000 0.216 570 P C 0.979 178.149 177.300 -0.218 0.000 1.153 570 P CA 2.278 65.246 63.100 -0.220 0.000 0.858 570 P CB 0.135 31.760 31.700 -0.125 0.000 0.789 571 A N -0.377 122.350 122.820 -0.156 0.000 2.070 571 A HA -0.170 4.149 4.320 -0.001 0.000 0.220 571 A C 1.713 179.237 177.584 -0.100 0.000 1.159 571 A CA 1.449 53.418 52.037 -0.113 0.000 0.656 571 A CB -0.792 18.157 19.000 -0.084 0.000 0.800 571 A HN 0.091 nan 8.150 nan 0.000 0.453 572 E N -0.521 119.589 120.200 -0.150 0.000 2.419 572 E HA 0.110 4.459 4.350 -0.001 0.000 0.190 572 E C 0.594 177.103 176.600 -0.150 0.000 1.040 572 E CA 0.110 56.460 56.400 -0.084 0.000 0.900 572 E CB 0.112 29.757 29.700 -0.091 0.000 1.054 572 E HN 0.651 nan 8.360 nan 0.000 0.462 573 R N 0.123 120.395 120.500 -0.380 0.000 2.596 573 R HA 0.110 4.449 4.340 -0.001 0.000 0.369 573 R C 0.051 176.100 176.300 -0.418 0.000 1.042 573 R CA -0.172 55.368 56.100 -0.935 0.000 1.120 573 R CB 0.491 29.916 30.300 -1.459 0.000 1.353 573 R HN -0.136 nan 8.270 nan 0.000 0.564 574 D N 0.745 121.146 120.400 0.001 0.000 2.801 574 D HA -0.006 4.634 4.640 -0.001 0.000 0.232 574 D C -0.431 176.113 176.300 0.407 0.000 1.128 574 D CA 0.002 54.084 54.000 0.137 0.000 1.003 574 D CB 0.036 40.884 40.800 0.080 0.000 1.110 574 D HN 0.021 nan 8.370 nan 0.000 0.477 575 W N 0.000 121.371 121.300 0.118 0.000 2.388 575 W HA 0.000 4.659 4.660 -0.002 0.000 0.303 575 W CA 0.000 57.482 57.345 0.228 0.000 1.226 575 W CB 0.000 29.732 29.460 0.453 0.000 1.126 575 W HN 0.000 nan 8.180 nan 0.000 0.535