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 1mq6_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEcKDG EcPWQALLIN EENEGFcGGT ILSEFYILTA AHcLYAKRFK DATA SEQUENCE VRVGDRNTEQ EEGGEAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAESMTQKT GIVSGFGRTH EKXGRQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEGXcARGKY GIYTKVTAFL KWIDRSMK 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.137 176.117 0.033 0.000 1.063 16 I CA 0.000 61.315 61.300 0.025 0.000 1.566 16 I CB 0.000 38.002 38.000 0.003 0.000 1.214 17 V N 4.934 124.873 119.914 0.041 0.000 2.383 17 V HA 0.833 4.952 4.120 -0.003 0.000 0.275 17 V C 0.868 176.984 176.094 0.037 0.000 1.036 17 V CA 0.720 63.050 62.300 0.050 0.000 0.889 17 V CB 0.640 32.497 31.823 0.057 0.000 0.985 17 V HN 1.194 nan 8.190 nan 0.000 0.459 18 G N 3.890 112.709 108.800 0.032 0.000 2.542 18 G HA2 0.348 4.306 3.960 -0.003 0.000 0.235 18 G HA3 0.348 4.306 3.960 -0.003 0.000 0.235 18 G C 0.527 175.434 174.900 0.012 0.000 1.286 18 G CA -0.318 44.794 45.100 0.021 0.000 0.904 18 G HN 2.344 nan 8.290 nan 0.000 0.577 19 G N -1.512 107.293 108.800 0.008 0.000 2.645 19 G HA2 0.397 4.355 3.960 -0.003 0.000 0.246 19 G HA3 0.397 4.355 3.960 -0.003 0.000 0.246 19 G C -0.048 174.846 174.900 -0.009 0.000 1.322 19 G CA 1.576 46.675 45.100 -0.001 0.000 0.898 19 G HN 2.381 nan 8.290 nan 0.000 0.573 20 Q N -0.181 119.606 119.800 -0.021 0.000 2.553 20 Q HA 0.573 4.911 4.340 -0.003 0.000 0.293 20 Q C -0.041 175.928 176.000 -0.050 0.000 1.038 20 Q CA -0.447 55.339 55.803 -0.028 0.000 0.777 20 Q CB 1.222 29.946 28.738 -0.024 0.000 1.487 20 Q HN 1.057 nan 8.270 nan 0.000 0.426 21 E N -0.188 119.978 120.200 -0.055 0.000 2.390 21 E HA 0.328 4.676 4.350 -0.003 0.000 0.261 21 E C -0.640 175.902 176.600 -0.097 0.000 1.076 21 E CA -0.568 55.781 56.400 -0.085 0.000 0.905 21 E CB 0.655 30.312 29.700 -0.072 0.000 0.984 21 E HN 0.483 nan 8.360 nan 0.000 0.427 22 c N 3.647 122.164 118.600 -0.138 0.000 2.576 22 c HA 0.198 4.766 4.570 -0.003 0.000 0.401 22 c C 0.486 174.501 174.090 -0.126 0.000 1.314 22 c CA -0.676 55.565 56.329 -0.147 0.000 1.855 22 c CB -0.577 41.810 42.510 -0.205 0.000 2.537 22 c HN 0.584 nan 8.230 nan 0.000 0.578 23 K N 1.794 122.129 120.400 -0.108 0.000 2.107 23 K HA 0.167 4.485 4.320 -0.003 0.000 0.251 23 K C -0.179 176.357 176.600 -0.106 0.000 1.012 23 K CA -0.361 55.873 56.287 -0.088 0.000 0.920 23 K CB 0.453 32.913 32.500 -0.067 0.000 1.033 23 K HN 0.675 nan 8.250 nan 0.000 0.478 24 D N -0.079 120.270 120.400 -0.083 0.000 2.554 24 D HA 0.079 4.718 4.640 -0.003 0.000 0.251 24 D C 0.966 177.201 176.300 -0.109 0.000 1.213 24 D CA 2.113 56.061 54.000 -0.087 0.000 0.900 24 D CB -0.126 40.639 40.800 -0.058 0.000 1.135 24 D HN 0.682 nan 8.370 nan 0.000 0.522 25 G N 3.112 111.822 108.800 -0.150 0.000 2.175 25 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.244 25 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.244 25 G C 1.003 175.737 174.900 -0.278 0.000 0.982 25 G CA 0.362 45.350 45.100 -0.187 0.000 0.641 25 G HN 0.584 nan 8.290 nan 0.000 0.527 26 E N -0.840 119.189 120.200 -0.286 0.000 2.112 26 E HA 0.065 4.413 4.350 -0.003 0.000 0.190 26 E C 0.884 177.117 176.600 -0.612 0.000 0.979 26 E CA 1.239 57.429 56.400 -0.351 0.000 0.814 26 E CB 0.078 29.644 29.700 -0.223 0.000 0.762 26 E HN 0.541 nan 8.360 nan 0.000 0.460 27 c N 2.014 120.225 118.600 -0.649 0.000 3.163 27 c HA 0.235 4.803 4.570 -0.003 0.000 0.228 27 c C -1.458 172.040 174.090 -0.986 0.000 1.593 27 c CA -1.146 54.640 56.329 -0.905 0.000 1.489 27 c CB -0.127 42.113 42.510 -0.449 0.000 2.294 27 c HN 0.302 nan 8.230 nan 0.000 0.508 28 P HA -0.097 nan 4.420 nan 0.000 0.226 28 P C 0.805 177.838 177.300 -0.445 0.000 1.153 28 P CA 1.305 64.012 63.100 -0.654 0.000 0.777 28 P CB -0.012 31.377 31.700 -0.517 0.000 0.794 29 W N -0.360 120.886 121.300 -0.090 0.000 3.256 29 W HA 0.384 5.042 4.660 -0.004 0.000 0.269 29 W C 0.697 177.209 176.519 -0.012 0.000 1.310 29 W CA -0.703 56.608 57.345 -0.057 0.000 1.673 29 W CB -1.573 27.851 29.460 -0.060 0.000 1.115 29 W HN -0.110 nan 8.180 nan 0.000 0.686 30 Q N 2.484 122.273 119.800 -0.018 0.000 2.352 30 Q HA 0.479 4.818 4.340 -0.003 0.000 0.260 30 Q C -0.462 175.591 176.000 0.089 0.000 0.976 30 Q CA 0.375 56.220 55.803 0.070 0.000 0.881 30 Q CB 1.045 29.775 28.738 -0.013 0.000 1.235 30 Q HN 0.243 nan 8.270 nan 0.000 0.419 31 A N 3.643 126.529 122.820 0.109 0.000 2.454 31 A HA 0.756 5.074 4.320 -0.003 0.000 0.302 31 A C -1.970 175.652 177.584 0.064 0.000 1.079 31 A CA -0.729 51.357 52.037 0.083 0.000 0.731 31 A CB 1.482 20.525 19.000 0.071 0.000 1.299 31 A HN 0.683 nan 8.150 nan 0.000 0.413 32 L N 1.828 123.062 121.223 0.018 0.000 2.406 32 L HA 0.596 4.935 4.340 -0.003 0.000 0.272 32 L C -1.282 175.507 176.870 -0.133 0.000 0.980 32 L CA -0.308 54.492 54.840 -0.067 0.000 0.831 32 L CB 1.461 43.439 42.059 -0.134 0.000 1.253 32 L HN 0.621 nan 8.230 nan 0.000 0.406 33 L N 6.522 127.567 121.223 -0.297 0.000 2.313 33 L HA 0.442 4.780 4.340 -0.003 0.000 0.282 33 L C -0.043 176.628 176.870 -0.332 0.000 1.092 33 L CA -0.394 54.203 54.840 -0.404 0.000 0.831 33 L CB 0.486 41.948 42.059 -0.995 0.000 1.159 33 L HN 0.617 nan 8.230 nan 0.000 0.442 34 I N 0.366 120.963 120.570 0.045 0.000 2.441 34 I HA 0.480 4.648 4.170 -0.003 0.000 0.295 34 I C -0.141 176.208 176.117 0.387 0.000 0.994 34 I CA -0.954 60.451 61.300 0.176 0.000 1.144 34 I CB 1.651 39.699 38.000 0.080 0.000 1.314 34 I HN 0.539 nan 8.210 nan 0.000 0.445 35 N N 3.548 122.481 118.700 0.388 0.000 2.366 35 N HA 0.113 4.851 4.740 -0.003 0.000 0.277 35 N C 0.484 176.082 175.510 0.145 0.000 1.275 35 N CA -0.278 52.930 53.050 0.263 0.000 0.964 35 N CB 0.272 38.813 38.487 0.091 0.000 1.167 35 N HN 0.661 nan 8.380 nan 0.000 0.568 36 E N -0.514 119.737 120.200 0.085 0.000 2.097 36 E HA -0.180 4.168 4.350 -0.003 0.000 0.196 36 E C 0.811 177.435 176.600 0.039 0.000 1.000 36 E CA 1.554 57.983 56.400 0.048 0.000 0.804 36 E CB -0.205 29.508 29.700 0.021 0.000 0.740 36 E HN 0.582 nan 8.360 nan 0.000 0.454 37 E N 0.258 120.481 120.200 0.038 0.000 2.494 37 E HA -0.001 4.347 4.350 -0.003 0.000 0.193 37 E C 0.070 176.690 176.600 0.033 0.000 1.074 37 E CA -0.029 56.389 56.400 0.028 0.000 0.867 37 E CB -0.187 29.526 29.700 0.022 0.000 0.924 37 E HN 0.259 nan 8.360 nan 0.000 0.502 38 N N 1.158 119.886 118.700 0.048 0.000 2.850 38 N HA -0.172 4.566 4.740 -0.003 0.000 0.249 38 N C -1.013 174.514 175.510 0.028 0.000 1.060 38 N CA 0.728 53.799 53.050 0.036 0.000 0.825 38 N CB -0.645 37.850 38.487 0.013 0.000 1.132 38 N HN 0.380 nan 8.380 nan 0.000 0.564 39 E N 0.043 120.278 120.200 0.057 0.000 2.216 39 E HA 0.509 4.857 4.350 -0.003 0.000 0.279 39 E C 0.756 177.410 176.600 0.089 0.000 0.997 39 E CA -0.453 55.977 56.400 0.049 0.000 0.817 39 E CB 0.916 30.653 29.700 0.061 0.000 1.096 39 E HN 0.272 nan 8.360 nan 0.000 0.393 40 G N 1.774 110.570 108.800 -0.007 0.000 2.378 40 G HA2 0.230 4.188 3.960 -0.003 0.000 0.255 40 G HA3 0.230 4.188 3.960 -0.003 0.000 0.255 40 G C -0.042 174.890 174.900 0.054 0.000 1.270 40 G CA -0.359 44.706 45.100 -0.059 0.000 0.876 40 G HN 0.672 nan 8.290 nan 0.000 0.521 41 F N -0.460 119.466 119.950 -0.040 0.000 2.789 41 F HA 0.577 5.103 4.527 -0.002 0.000 0.320 41 F C 0.421 176.204 175.800 -0.029 0.000 1.079 41 F CA -1.214 56.770 58.000 -0.026 0.000 1.205 41 F CB 0.203 39.185 39.000 -0.030 0.000 1.046 41 F HN 0.482 nan 8.300 nan 0.000 0.586 42 c N 0.264 118.512 118.600 -0.588 0.000 3.320 42 c HA 0.816 5.384 4.570 -0.003 0.000 0.335 42 c C 0.582 174.474 174.090 -0.330 0.000 1.430 42 c CA -0.432 55.655 56.329 -0.404 0.000 1.271 42 c CB 1.240 43.438 42.510 -0.521 0.000 1.609 42 c HN 0.667 nan 8.230 nan 0.000 0.457 43 G N -0.479 108.217 108.800 -0.174 0.000 2.820 43 G HA2 0.856 4.814 3.960 -0.003 0.000 0.291 43 G HA3 0.856 4.814 3.960 -0.003 0.000 0.291 43 G C -0.519 174.335 174.900 -0.078 0.000 1.323 43 G CA 0.066 45.122 45.100 -0.073 0.000 1.055 43 G HN 1.417 nan 8.290 nan 0.000 0.520 44 G N -2.158 106.646 108.800 0.007 0.000 2.559 44 G HA2 0.556 4.514 3.960 -0.003 0.000 0.291 44 G HA3 0.556 4.514 3.960 -0.003 0.000 0.291 44 G C -1.386 173.579 174.900 0.108 0.000 1.424 44 G CA -0.361 44.763 45.100 0.039 0.000 0.786 44 G HN 0.696 nan 8.290 nan 0.000 0.485 45 T N 0.868 115.503 114.554 0.135 0.000 2.841 45 T HA 0.499 4.847 4.350 -0.003 0.000 0.283 45 T C 0.159 174.966 174.700 0.178 0.000 1.000 45 T CA -0.265 61.946 62.100 0.183 0.000 0.977 45 T CB 1.404 70.374 68.868 0.171 0.000 0.979 45 T HN 0.442 nan 8.240 nan 0.000 0.446 46 I N 3.805 124.496 120.570 0.202 0.000 2.452 46 I HA 0.115 4.283 4.170 -0.003 0.000 0.287 46 I C 1.041 177.266 176.117 0.180 0.000 1.079 46 I CA -0.030 61.381 61.300 0.185 0.000 1.387 46 I CB 0.601 38.707 38.000 0.177 0.000 1.404 46 I HN 0.588 nan 8.210 nan 0.000 0.522 47 L N 5.095 126.437 121.223 0.199 0.000 2.357 47 L HA 0.144 4.482 4.340 -0.003 0.000 0.211 47 L C 0.796 177.791 176.870 0.208 0.000 1.075 47 L CA 0.323 55.272 54.840 0.182 0.000 0.830 47 L CB -0.111 42.062 42.059 0.190 0.000 0.996 47 L HN 0.816 nan 8.230 nan 0.000 0.467 48 S N -2.085 113.791 115.700 0.293 0.000 2.683 48 S HA 0.082 4.550 4.470 -0.003 0.000 0.269 48 S C 0.244 175.085 174.600 0.402 0.000 1.165 48 S CA -0.479 57.947 58.200 0.377 0.000 0.840 48 S CB 1.012 64.424 63.200 0.354 0.000 1.169 48 S HN 0.251 nan 8.310 nan 0.000 0.490 49 E N -0.108 120.273 120.200 0.301 0.000 2.401 49 E HA -0.027 4.321 4.350 -0.003 0.000 0.199 49 E C 0.344 176.721 176.600 -0.371 0.000 1.023 49 E CA 1.209 57.507 56.400 -0.170 0.000 0.859 49 E CB -0.469 28.901 29.700 -0.550 0.000 0.780 49 E HN 0.541 nan 8.360 nan 0.000 0.523 50 F N -0.868 119.068 119.950 -0.023 0.000 2.784 50 F HA 0.293 4.818 4.527 -0.003 0.000 0.323 50 F C -0.176 175.377 175.800 -0.410 0.000 1.085 50 F CA -0.368 57.486 58.000 -0.244 0.000 1.196 50 F CB 0.780 39.552 39.000 -0.379 0.000 1.053 50 F HN -0.150 nan 8.300 nan 0.000 0.578 51 Y N 0.826 121.246 120.300 0.199 0.000 2.409 51 Y HA 0.589 5.137 4.550 -0.004 0.000 0.343 51 Y C -0.155 175.819 175.900 0.123 0.000 0.973 51 Y CA -1.422 56.768 58.100 0.150 0.000 1.064 51 Y CB 1.516 40.059 38.460 0.139 0.000 1.207 51 Y HN -0.342 nan 8.280 nan 0.000 0.452 52 I N 4.343 125.076 120.570 0.272 0.000 2.509 52 I HA 0.277 4.445 4.170 -0.003 0.000 0.293 52 I C -0.975 175.265 176.117 0.204 0.000 1.020 52 I CA -0.901 60.517 61.300 0.196 0.000 1.088 52 I CB 1.790 39.871 38.000 0.136 0.000 1.267 52 I HN 0.424 nan 8.210 nan 0.000 0.430 53 L N 5.480 126.810 121.223 0.179 0.000 2.307 53 L HA 0.738 5.076 4.340 -0.003 0.000 0.282 53 L C -0.018 176.921 176.870 0.114 0.000 1.051 53 L CA 0.705 55.648 54.840 0.172 0.000 0.804 53 L CB 1.577 43.743 42.059 0.179 0.000 1.197 53 L HN 0.818 nan 8.230 nan 0.000 0.431 54 T N 2.924 117.527 114.554 0.081 0.000 2.711 54 T HA 0.780 5.128 4.350 -0.003 0.000 0.302 54 T C -1.449 173.214 174.700 -0.062 0.000 1.373 54 T CA -0.077 62.019 62.100 -0.007 0.000 1.000 54 T CB 1.032 69.864 68.868 -0.060 0.000 1.483 54 T HN 0.908 nan 8.240 nan 0.000 0.499 55 A N 0.879 123.598 122.820 -0.169 0.000 2.327 55 A HA 0.741 5.059 4.320 -0.003 0.000 0.283 55 A C 1.537 178.910 177.584 -0.351 0.000 1.127 55 A CA 0.271 52.151 52.037 -0.262 0.000 0.810 55 A CB 0.313 19.098 19.000 -0.358 0.000 1.066 55 A HN 1.279 nan 8.150 nan 0.000 0.492 56 A N 1.402 123.982 122.820 -0.399 0.000 1.883 56 A HA -0.218 4.100 4.320 -0.003 0.000 0.217 56 A C 1.882 179.179 177.584 -0.478 0.000 1.186 56 A CA 2.000 53.755 52.037 -0.471 0.000 0.624 56 A CB -1.302 17.269 19.000 -0.714 0.000 0.822 56 A HN 1.178 nan 8.150 nan 0.000 0.444 57 H N -1.466 117.138 119.070 -0.776 0.000 2.492 57 H HA -0.165 4.390 4.556 -0.003 0.000 0.296 57 H C 1.848 177.213 175.328 0.062 0.000 1.095 57 H CA 1.499 57.304 56.048 -0.404 0.000 1.281 57 H CB -0.652 28.756 29.762 -0.590 0.000 1.374 57 H HN 0.436 nan 8.280 nan 0.000 0.545 58 c N 1.047 119.437 118.600 -0.351 0.000 2.446 58 c HA 0.029 4.597 4.570 -0.003 0.000 0.279 58 c C 2.949 177.060 174.090 0.034 0.000 1.366 58 c CA 0.169 56.423 56.329 -0.126 0.000 1.763 58 c CB -0.908 41.434 42.510 -0.281 0.000 1.929 58 c HN 0.534 nan 8.230 nan 0.000 0.509 59 L N -0.804 120.365 121.223 -0.089 0.000 2.353 59 L HA -0.122 4.216 4.340 -0.003 0.000 0.220 59 L C 0.594 177.326 176.870 -0.230 0.000 1.133 59 L CA 1.057 55.805 54.840 -0.154 0.000 0.798 59 L CB -0.553 41.361 42.059 -0.243 0.000 0.922 59 L HN 0.421 nan 8.230 nan 0.000 0.445 60 Y N 0.781 121.102 120.300 0.036 0.000 2.903 60 Y HA 0.431 4.981 4.550 -0.001 0.000 0.387 60 Y C 1.261 177.150 175.900 -0.018 0.000 1.189 60 Y CA -1.002 57.122 58.100 0.041 0.000 1.856 60 Y CB -1.113 37.396 38.460 0.083 0.000 1.917 60 Y HN 0.026 nan 8.280 nan 0.000 0.448 61 A N 0.938 123.458 122.820 -0.500 0.000 2.641 61 A HA -0.183 4.135 4.320 -0.003 0.000 0.228 61 A C 1.796 179.335 177.584 -0.075 0.000 1.049 61 A CA 0.693 52.471 52.037 -0.432 0.000 0.779 61 A CB 0.319 18.816 19.000 -0.839 0.000 0.947 61 A HN 0.764 nan 8.150 nan 0.000 0.498 62 K N 0.510 120.889 120.400 -0.036 0.000 2.021 62 K HA -0.032 4.286 4.320 -0.003 0.000 0.205 62 K C 0.212 176.830 176.600 0.029 0.000 1.047 62 K CA 0.825 57.116 56.287 0.006 0.000 0.943 62 K CB -0.009 32.484 32.500 -0.011 0.000 0.725 62 K HN 0.708 nan 8.250 nan 0.000 0.439 63 R N 0.389 120.909 120.500 0.034 0.000 2.599 63 R HA 0.298 4.636 4.340 -0.003 0.000 0.295 63 R C -0.986 175.379 176.300 0.108 0.000 0.963 63 R CA -0.657 55.431 56.100 -0.019 0.000 0.883 63 R CB 1.343 31.625 30.300 -0.031 0.000 1.171 63 R HN 0.172 nan 8.270 nan 0.000 0.450 64 F N -1.208 118.787 119.950 0.075 0.000 2.631 64 F HA 0.652 5.176 4.527 -0.004 0.000 0.308 64 F C -0.815 175.051 175.800 0.110 0.000 1.097 64 F CA -1.100 56.994 58.000 0.156 0.000 0.952 64 F CB 1.561 40.780 39.000 0.365 0.000 1.307 64 F HN 0.160 nan 8.300 nan 0.000 0.450 65 K N 1.277 121.879 120.400 0.336 0.000 2.316 65 K HA 0.850 5.168 4.320 -0.003 0.000 0.234 65 K C -1.636 175.125 176.600 0.268 0.000 1.054 65 K CA -1.372 55.040 56.287 0.207 0.000 0.879 65 K CB 2.724 35.288 32.500 0.107 0.000 1.252 65 K HN 0.502 nan 8.250 nan 0.000 0.471 66 V N 1.414 121.441 119.914 0.187 0.000 2.487 66 V HA 0.393 4.511 4.120 -0.003 0.000 0.298 66 V C -0.476 175.691 176.094 0.121 0.000 1.028 66 V CA -0.841 61.545 62.300 0.143 0.000 0.860 66 V CB 1.547 33.455 31.823 0.142 0.000 0.991 66 V HN 0.590 nan 8.190 nan 0.000 0.427 67 R N 3.238 123.777 120.500 0.065 0.000 2.514 67 R HA 0.824 5.162 4.340 -0.003 0.000 0.301 67 R C -1.040 175.298 176.300 0.064 0.000 0.962 67 R CA -0.388 55.747 56.100 0.058 0.000 0.882 67 R CB 1.935 32.230 30.300 -0.009 0.000 1.143 67 R HN 0.691 nan 8.270 nan 0.000 0.452 68 V N 0.423 120.391 119.914 0.091 0.000 2.914 68 V HA 0.797 4.916 4.120 -0.003 0.000 0.314 68 V C 0.528 176.665 176.094 0.071 0.000 1.084 68 V CA 0.090 62.438 62.300 0.080 0.000 0.963 68 V CB 1.601 33.471 31.823 0.077 0.000 1.025 68 V HN 0.949 nan 8.190 nan 0.000 0.432 69 G N 1.479 110.311 108.800 0.054 0.000 2.143 69 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.249 69 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.249 69 G C -0.227 174.703 174.900 0.049 0.000 0.981 69 G CA 0.496 45.618 45.100 0.036 0.000 0.665 69 G HN 1.206 nan 8.290 nan 0.000 0.528 70 D N -0.855 119.601 120.400 0.093 0.000 2.193 70 D HA 0.674 5.312 4.640 -0.003 0.000 0.244 70 D C 1.405 177.885 176.300 0.301 0.000 1.064 70 D CA -0.744 53.341 54.000 0.142 0.000 0.845 70 D CB 0.658 41.499 40.800 0.069 0.000 1.148 70 D HN 0.212 nan 8.370 nan 0.000 0.464 71 R N 2.022 122.659 120.500 0.227 0.000 2.412 71 R HA 0.169 4.507 4.340 -0.003 0.000 0.212 71 R C -0.016 176.432 176.300 0.246 0.000 0.878 71 R CA -0.274 55.929 56.100 0.172 0.000 1.022 71 R CB 0.431 30.738 30.300 0.011 0.000 1.265 71 R HN 0.240 nan 8.270 nan 0.000 0.620 72 N N 0.888 119.715 118.700 0.211 0.000 2.491 72 N HA 0.018 4.756 4.740 -0.003 0.000 0.274 72 N C 0.456 176.039 175.510 0.122 0.000 1.023 72 N CA -0.074 53.080 53.050 0.173 0.000 0.902 72 N CB 1.819 40.355 38.487 0.083 0.000 1.267 72 N HN 0.008 nan 8.380 nan 0.000 0.503 73 T N 0.141 114.756 114.554 0.103 0.000 2.929 73 T HA -0.139 4.209 4.350 -0.003 0.000 0.271 73 T C 0.424 175.115 174.700 -0.017 0.000 1.085 73 T CA 1.059 63.135 62.100 -0.040 0.000 1.125 73 T CB -0.280 68.514 68.868 -0.123 0.000 0.874 73 T HN 0.697 nan 8.240 nan 0.000 0.494 74 E N 1.291 121.500 120.200 0.016 0.000 3.170 74 E HA 0.444 4.792 4.350 -0.003 0.000 0.212 74 E C -0.302 176.306 176.600 0.015 0.000 1.143 74 E CA -0.798 55.608 56.400 0.010 0.000 1.139 74 E CB 0.228 29.937 29.700 0.014 0.000 1.346 74 E HN 0.496 nan 8.360 nan 0.000 0.432 75 Q N 1.630 121.437 119.800 0.012 0.000 2.913 75 Q HA 0.051 4.389 4.340 -0.003 0.000 0.213 75 Q C -1.709 174.297 176.000 0.010 0.000 0.981 75 Q CA -0.447 55.364 55.803 0.012 0.000 1.133 75 Q CB 1.362 30.111 28.738 0.018 0.000 1.839 75 Q HN 0.266 nan 8.270 nan 0.000 0.540 76 E N 2.660 122.863 120.200 0.005 0.000 2.003 76 E HA 0.119 4.467 4.350 -0.003 0.000 0.279 76 E C -0.402 176.201 176.600 0.004 0.000 1.132 76 E CA 0.187 56.589 56.400 0.003 0.000 0.888 76 E CB 0.834 30.533 29.700 -0.002 0.000 1.056 76 E HN 0.419 nan 8.360 nan 0.000 0.399 77 E N 1.598 121.802 120.200 0.007 0.000 2.445 77 E HA 0.134 4.482 4.350 -0.003 0.000 0.189 77 E C 1.407 178.009 176.600 0.003 0.000 1.069 77 E CA 0.342 56.746 56.400 0.006 0.000 0.871 77 E CB 0.339 30.045 29.700 0.011 0.000 0.991 77 E HN 0.760 nan 8.360 nan 0.000 0.481 78 G N 0.834 109.635 108.800 0.002 0.000 2.562 78 G HA2 -0.416 3.543 3.960 -0.003 0.000 0.241 78 G HA3 -0.416 3.543 3.960 -0.003 0.000 0.241 78 G C 1.224 176.126 174.900 0.003 0.000 1.120 78 G CA 0.268 45.368 45.100 0.000 0.000 0.673 78 G HN 0.522 nan 8.290 nan 0.000 0.519 79 G N 0.684 109.488 108.800 0.007 0.000 2.744 79 G HA2 0.375 4.333 3.960 -0.003 0.000 0.211 79 G HA3 0.375 4.333 3.960 -0.003 0.000 0.211 79 G C 0.559 175.472 174.900 0.023 0.000 1.143 79 G CA 0.973 46.081 45.100 0.013 0.000 0.788 79 G HN 0.620 nan 8.290 nan 0.000 0.534 80 E N 0.019 120.230 120.200 0.019 0.000 2.398 80 E HA 0.522 4.871 4.350 -0.003 0.000 0.263 80 E C 0.104 176.717 176.600 0.022 0.000 1.046 80 E CA 0.548 56.962 56.400 0.024 0.000 0.908 80 E CB 1.150 30.857 29.700 0.011 0.000 0.963 80 E HN 0.245 nan 8.360 nan 0.000 0.431 81 A N 1.804 124.648 122.820 0.042 0.000 2.513 81 A HA 0.478 4.796 4.320 -0.003 0.000 0.296 81 A C -1.294 176.326 177.584 0.061 0.000 1.052 81 A CA -0.744 51.307 52.037 0.023 0.000 0.714 81 A CB 1.112 20.147 19.000 0.058 0.000 1.279 81 A HN 0.317 nan 8.150 nan 0.000 0.397 82 V N 3.575 123.466 119.914 -0.038 0.000 2.532 82 V HA 0.545 4.663 4.120 -0.003 0.000 0.295 82 V C -0.164 175.844 176.094 -0.143 0.000 1.041 82 V CA -0.395 61.905 62.300 -0.001 0.000 0.926 82 V CB 1.494 33.307 31.823 -0.017 0.000 0.992 82 V HN 0.906 nan 8.190 nan 0.000 0.457 83 H N 2.155 121.225 119.070 -0.000 0.000 2.768 83 H HA 0.484 5.038 4.556 -0.003 0.000 0.371 83 H C -0.931 174.398 175.328 0.002 0.000 1.151 83 H CA -0.684 55.359 56.048 -0.007 0.000 1.165 83 H CB 2.607 32.361 29.762 -0.014 0.000 1.722 83 H HN 0.649 nan 8.280 nan 0.000 0.543 84 E N 1.597 121.849 120.200 0.087 0.000 2.231 84 E HA 0.255 4.603 4.350 -0.003 0.000 0.277 84 E C -0.398 176.218 176.600 0.026 0.000 0.999 84 E CA -0.886 55.529 56.400 0.026 0.000 0.827 84 E CB 2.383 32.075 29.700 -0.013 0.000 1.101 84 E HN 0.183 nan 8.360 nan 0.000 0.393 85 V N 3.022 122.912 119.914 -0.040 0.000 2.508 85 V HA -0.041 4.077 4.120 -0.003 0.000 0.281 85 V C 1.304 177.364 176.094 -0.057 0.000 1.041 85 V CA 0.448 62.718 62.300 -0.050 0.000 1.016 85 V CB 0.954 32.681 31.823 -0.160 0.000 0.984 85 V HN 0.847 nan 8.190 nan 0.000 0.478 86 E N 4.214 124.398 120.200 -0.027 0.000 2.099 86 E HA 0.085 4.433 4.350 -0.003 0.000 0.191 86 E C -0.047 176.528 176.600 -0.041 0.000 0.962 86 E CA 0.546 56.925 56.400 -0.035 0.000 0.826 86 E CB 0.738 30.419 29.700 -0.032 0.000 0.788 86 E HN 0.535 nan 8.360 nan 0.000 0.461 87 V N 1.668 121.566 119.914 -0.028 0.000 2.686 87 V HA 0.318 4.436 4.120 -0.003 0.000 0.306 87 V C -0.706 175.408 176.094 0.033 0.000 1.065 87 V CA -0.930 61.366 62.300 -0.007 0.000 0.894 87 V CB 1.944 33.765 31.823 -0.003 0.000 1.004 87 V HN -0.030 nan 8.190 nan 0.000 0.424 88 V N 5.729 125.668 119.914 0.042 0.000 2.435 88 V HA 0.542 4.660 4.120 -0.003 0.000 0.290 88 V C -0.290 175.860 176.094 0.093 0.000 1.030 88 V CA -0.357 62.000 62.300 0.094 0.000 0.881 88 V CB 1.766 33.651 31.823 0.102 0.000 0.983 88 V HN 0.724 nan 8.190 nan 0.000 0.445 89 I N 4.762 125.409 120.570 0.128 0.000 2.502 89 I HA 0.403 4.571 4.170 -0.003 0.000 0.276 89 I C -0.016 176.266 176.117 0.275 0.000 1.057 89 I CA -0.352 61.021 61.300 0.122 0.000 1.163 89 I CB 1.081 39.083 38.000 0.004 0.000 1.288 89 I HN 0.519 nan 8.210 nan 0.000 0.479 90 K N 4.163 124.716 120.400 0.256 0.000 2.118 90 K HA 0.266 4.585 4.320 -0.003 0.000 0.264 90 K C 0.038 176.888 176.600 0.417 0.000 1.000 90 K CA -0.557 55.907 56.287 0.295 0.000 0.929 90 K CB 0.835 33.440 32.500 0.174 0.000 1.021 90 K HN 0.428 nan 8.250 nan 0.000 0.463 91 H N 2.968 122.157 119.070 0.199 0.000 2.819 91 H HA -0.010 4.543 4.556 -0.004 0.000 0.303 91 H C 0.349 175.722 175.328 0.074 0.000 1.058 91 H CA 0.521 56.584 56.048 0.026 0.000 1.471 91 H CB 0.636 30.078 29.762 -0.534 0.000 1.480 91 H HN 0.810 nan 8.280 nan 0.000 0.517 92 N N 3.557 122.230 118.700 -0.046 0.000 2.430 92 N HA -0.161 4.577 4.740 -0.003 0.000 0.186 92 N C 0.878 176.406 175.510 0.030 0.000 1.032 92 N CA 1.089 54.149 53.050 0.017 0.000 0.893 92 N CB 0.064 38.528 38.487 -0.040 0.000 0.957 92 N HN 0.485 nan 8.380 nan 0.000 0.442 93 R N -1.078 119.474 120.500 0.088 0.000 2.393 93 R HA 0.177 4.516 4.340 -0.003 0.000 0.244 93 R C -0.443 175.802 176.300 -0.091 0.000 0.920 93 R CA -0.495 55.456 56.100 -0.248 0.000 1.076 93 R CB -0.009 29.674 30.300 -1.027 0.000 1.119 93 R HN 0.210 nan 8.270 nan 0.000 0.524 94 F N 1.099 121.078 119.950 0.049 0.000 2.459 94 F HA 0.222 4.750 4.527 0.002 0.000 0.346 94 F C 0.119 175.950 175.800 0.051 0.000 1.128 94 F CA 0.401 58.462 58.000 0.102 0.000 1.268 94 F CB 1.135 40.183 39.000 0.081 0.000 1.161 94 F HN -0.256 nan 8.300 nan 0.000 0.583 95 T N 5.472 119.207 114.554 -1.365 0.000 3.041 95 T HA 0.254 4.602 4.350 -0.003 0.000 0.321 95 T C 0.328 174.334 174.700 -1.155 0.000 1.184 95 T CA -0.853 60.588 62.100 -1.099 0.000 1.050 95 T CB 1.081 69.705 68.868 -0.407 0.000 1.159 95 T HN 0.693 nan 8.240 nan 0.000 0.469 96 K N 2.699 122.625 120.400 -0.791 0.000 2.283 96 K HA -0.052 4.266 4.320 -0.003 0.000 0.202 96 K C 1.210 177.754 176.600 -0.094 0.000 1.048 96 K CA 1.151 57.256 56.287 -0.303 0.000 0.948 96 K CB -0.077 32.312 32.500 -0.185 0.000 0.742 96 K HN 0.561 nan 8.250 nan 0.000 0.458 97 E N 0.727 120.829 120.200 -0.164 0.000 2.204 97 E HA -0.098 4.250 4.350 -0.003 0.000 0.195 97 E C 1.448 178.005 176.600 -0.072 0.000 0.990 97 E CA 1.885 58.228 56.400 -0.095 0.000 0.821 97 E CB -0.007 29.642 29.700 -0.085 0.000 0.750 97 E HN 0.674 nan 8.360 nan 0.000 0.477 98 T N -5.729 108.785 114.554 -0.066 0.000 3.029 98 T HA 0.053 4.401 4.350 -0.003 0.000 0.256 98 T C 0.097 174.804 174.700 0.013 0.000 0.914 98 T CA -0.207 61.867 62.100 -0.044 0.000 0.880 98 T CB 0.061 68.936 68.868 0.012 0.000 1.246 98 T HN 0.007 nan 8.240 nan 0.000 0.523 99 Y N 1.301 121.478 120.300 -0.204 0.000 4.569 99 Y HA -0.097 4.449 4.550 -0.007 0.000 0.237 99 Y C 0.131 176.145 175.900 0.190 0.000 1.090 99 Y CA 0.036 58.148 58.100 0.020 0.000 2.052 99 Y CB -2.205 36.115 38.460 -0.234 0.000 1.621 99 Y HN 0.434 nan 8.280 nan 0.000 0.682 100 D N -0.356 120.173 120.400 0.217 0.000 2.302 100 D HA 0.388 5.026 4.640 -0.003 0.000 0.248 100 D C 0.522 177.021 176.300 0.332 0.000 1.094 100 D CA 0.337 54.447 54.000 0.184 0.000 0.897 100 D CB 0.121 41.017 40.800 0.160 0.000 1.200 100 D HN 0.061 nan 8.370 nan 0.000 0.429 101 F N 0.318 120.322 119.950 0.089 0.000 3.043 101 F HA -0.224 4.300 4.527 -0.004 0.000 0.290 101 F C 0.496 176.197 175.800 -0.165 0.000 0.844 101 F CA 0.180 58.049 58.000 -0.218 0.000 1.184 101 F CB -1.499 37.290 39.000 -0.352 0.000 1.246 101 F HN 0.351 nan 8.300 nan 0.000 0.536 102 D N 2.287 122.737 120.400 0.084 0.000 2.541 102 D HA 0.383 5.021 4.640 -0.003 0.000 0.231 102 D C 0.082 176.255 176.300 -0.211 0.000 1.163 102 D CA 0.661 54.622 54.000 -0.065 0.000 1.077 102 D CB -0.080 40.780 40.800 0.100 0.000 1.110 102 D HN 0.467 nan 8.370 nan 0.000 0.499 103 I N 0.638 121.016 120.570 -0.320 0.000 2.775 103 I HA 0.619 4.787 4.170 -0.003 0.000 0.295 103 I C -1.966 174.049 176.117 -0.170 0.000 1.287 103 I CA -0.534 60.581 61.300 -0.309 0.000 1.029 103 I CB 1.669 39.308 38.000 -0.602 0.000 1.282 103 I HN 0.219 nan 8.210 nan 0.000 0.426 104 A N 5.950 128.804 122.820 0.057 0.000 2.594 104 A HA 0.816 5.134 4.320 -0.003 0.000 0.295 104 A C -2.016 175.759 177.584 0.317 0.000 1.071 104 A CA -0.493 51.709 52.037 0.277 0.000 0.685 104 A CB 1.924 21.000 19.000 0.126 0.000 1.285 104 A HN 0.440 nan 8.150 nan 0.000 0.405 105 V N 1.189 121.309 119.914 0.345 0.000 2.864 105 V HA 0.662 4.780 4.120 -0.003 0.000 0.314 105 V C -0.682 175.553 176.094 0.236 0.000 1.073 105 V CA -0.519 61.941 62.300 0.265 0.000 0.956 105 V CB 1.775 33.715 31.823 0.195 0.000 1.023 105 V HN 0.749 nan 8.190 nan 0.000 0.435 106 L N 3.674 125.048 121.223 0.252 0.000 2.381 106 L HA 0.650 4.988 4.340 -0.003 0.000 0.274 106 L C -0.339 176.609 176.870 0.129 0.000 0.988 106 L CA -0.674 54.282 54.840 0.192 0.000 0.824 106 L CB 1.885 44.059 42.059 0.191 0.000 1.263 106 L HN 0.452 nan 8.230 nan 0.000 0.410 107 R N 3.811 124.318 120.500 0.011 0.000 2.255 107 R HA 0.562 4.900 4.340 -0.003 0.000 0.326 107 R C -0.978 175.264 176.300 -0.096 0.000 0.986 107 R CA -0.521 55.422 56.100 -0.261 0.000 0.847 107 R CB 0.890 31.065 30.300 -0.207 0.000 1.111 107 R HN 0.632 nan 8.270 nan 0.000 0.452 108 L N 4.543 125.748 121.223 -0.030 0.000 2.399 108 L HA 0.284 4.622 4.340 -0.003 0.000 0.266 108 L C 1.689 178.679 176.870 0.201 0.000 1.114 108 L CA -0.367 54.527 54.840 0.089 0.000 0.804 108 L CB 0.980 43.064 42.059 0.041 0.000 1.146 108 L HN 0.504 nan 8.230 nan 0.000 0.451 109 K N 0.010 120.499 120.400 0.150 0.000 2.103 109 K HA -0.033 4.285 4.320 -0.003 0.000 0.204 109 K C 0.417 177.176 176.600 0.266 0.000 1.052 109 K CA 1.097 57.472 56.287 0.148 0.000 0.945 109 K CB 0.006 32.546 32.500 0.067 0.000 0.722 109 K HN 0.786 nan 8.250 nan 0.000 0.443 110 T N -0.036 114.658 114.554 0.235 0.000 2.863 110 T HA 0.349 4.697 4.350 -0.003 0.000 0.285 110 T C -2.861 171.743 174.700 -0.161 0.000 1.009 110 T CA -2.492 59.690 62.100 0.136 0.000 0.989 110 T CB 2.305 71.208 68.868 0.058 0.000 1.004 110 T HN -0.181 nan 8.240 nan 0.000 0.455 111 P HA 0.313 nan 4.420 nan 0.000 0.272 111 P C -0.362 176.664 177.300 -0.457 0.000 1.223 111 P CA -0.530 61.937 63.100 -1.054 0.000 0.784 111 P CB 0.798 31.910 31.700 -0.981 0.000 0.923 112 I N 1.202 121.434 120.570 -0.563 0.000 2.519 112 I HA 0.095 4.263 4.170 -0.003 0.000 0.287 112 I C 1.362 177.213 176.117 -0.443 0.000 1.047 112 I CA 0.112 61.176 61.300 -0.393 0.000 1.381 112 I CB 0.841 38.647 38.000 -0.324 0.000 1.417 112 I HN 0.302 nan 8.210 nan 0.000 0.540 113 T N 6.695 121.134 114.554 -0.193 0.000 2.738 113 T HA 0.382 4.730 4.350 -0.003 0.000 0.298 113 T C -0.276 174.421 174.700 -0.006 0.000 0.962 113 T CA -0.572 61.415 62.100 -0.188 0.000 0.972 113 T CB -0.163 68.660 68.868 -0.075 0.000 0.928 113 T HN 0.135 nan 8.240 nan 0.000 0.474 114 F N 5.416 125.355 119.950 -0.018 0.000 2.518 114 F HA 0.563 5.088 4.527 -0.003 0.000 0.359 114 F C 1.360 177.154 175.800 -0.009 0.000 1.118 114 F CA -0.682 57.311 58.000 -0.011 0.000 1.287 114 F CB 0.347 39.346 39.000 -0.001 0.000 1.132 114 F HN 0.754 nan 8.300 nan 0.000 0.587 115 R N 1.186 121.798 120.500 0.187 0.000 2.855 115 R HA 0.401 4.739 4.340 -0.003 0.000 0.274 115 R C -1.371 174.949 176.300 0.034 0.000 0.997 115 R CA -1.169 54.982 56.100 0.085 0.000 0.856 115 R CB 1.045 31.382 30.300 0.061 0.000 1.378 115 R HN 0.522 nan 8.270 nan 0.000 0.462 116 M N 2.291 121.894 119.600 0.004 0.000 2.252 116 M HA 0.070 4.549 4.480 -0.003 0.000 0.348 116 M C -0.354 175.918 176.300 -0.047 0.000 1.334 116 M CA 1.163 56.444 55.300 -0.033 0.000 1.071 116 M CB -0.005 32.576 32.600 -0.032 0.000 1.763 116 M HN 0.771 nan 8.290 nan 0.000 0.452 117 N N 1.576 120.216 118.700 -0.100 0.000 2.948 117 N HA -0.136 4.603 4.740 -0.003 0.000 0.239 117 N C -1.448 174.005 175.510 -0.094 0.000 0.954 117 N CA 0.851 53.827 53.050 -0.124 0.000 0.941 117 N CB -1.276 37.163 38.487 -0.079 0.000 1.101 117 N HN 0.459 nan 8.380 nan 0.000 0.579 118 V N -0.130 119.753 119.914 -0.053 0.000 2.498 118 V HA 0.845 4.964 4.120 -0.003 0.000 0.283 118 V C -0.258 175.832 176.094 -0.006 0.000 1.015 118 V CA -0.211 62.101 62.300 0.021 0.000 0.867 118 V CB 1.568 33.461 31.823 0.117 0.000 1.025 118 V HN 0.407 nan 8.190 nan 0.000 0.441 119 A N 6.561 129.298 122.820 -0.139 0.000 2.604 119 A HA 1.000 5.318 4.320 -0.003 0.000 0.295 119 A C -3.303 174.149 177.584 -0.220 0.000 1.067 119 A CA -1.320 50.489 52.037 -0.381 0.000 0.683 119 A CB 2.545 21.403 19.000 -0.237 0.000 1.281 119 A HN 0.435 nan 8.150 nan 0.000 0.407 120 P HA 0.520 nan 4.420 nan 0.000 0.282 120 P C -0.254 177.086 177.300 0.067 0.000 1.249 120 P CA 0.028 63.083 63.100 -0.075 0.000 0.806 120 P CB 1.696 33.302 31.700 -0.157 0.000 0.984 121 A N 2.359 125.204 122.820 0.042 0.000 2.293 121 A HA 0.426 4.744 4.320 -0.003 0.000 0.302 121 A C 0.083 177.569 177.584 -0.163 0.000 1.119 121 A CA -0.448 51.435 52.037 -0.258 0.000 0.823 121 A CB 0.053 18.711 19.000 -0.570 0.000 1.097 121 A HN 0.632 nan 8.150 nan 0.000 0.491 122 C N 1.495 120.643 119.300 -0.255 0.000 2.527 122 C HA 0.466 4.924 4.460 -0.003 0.000 0.396 122 C C 0.737 175.784 174.990 0.095 0.000 1.289 122 C CA -0.256 58.679 59.018 -0.139 0.000 2.047 122 C CB -1.089 26.399 27.740 -0.419 0.000 2.568 122 C HN 0.721 nan 8.230 nan 0.000 0.573 123 L N 2.222 123.545 121.223 0.167 0.000 2.431 123 L HA 0.465 4.803 4.340 -0.003 0.000 0.260 123 L C 0.349 177.405 176.870 0.309 0.000 1.098 123 L CA -0.204 54.769 54.840 0.221 0.000 0.800 123 L CB 0.678 42.829 42.059 0.153 0.000 1.210 123 L HN 0.654 nan 8.230 nan 0.000 0.465 124 E N 0.356 120.633 120.200 0.129 0.000 2.199 124 E HA 0.246 4.594 4.350 -0.003 0.000 0.269 124 E C 0.020 176.671 176.600 0.084 0.000 0.899 124 E CA -0.668 55.783 56.400 0.085 0.000 0.772 124 E CB 2.486 32.211 29.700 0.041 0.000 1.155 124 E HN 0.416 nan 8.360 nan 0.000 0.408 125 R N 2.287 122.812 120.500 0.042 0.000 2.143 125 R HA -0.256 4.082 4.340 -0.003 0.000 0.239 125 R C 0.947 177.225 176.300 -0.036 0.000 1.126 125 R CA 2.277 58.375 56.100 -0.003 0.000 0.927 125 R CB -0.069 30.227 30.300 -0.007 0.000 0.860 125 R HN 0.589 nan 8.270 nan 0.000 0.433 126 D N -0.794 119.599 120.400 -0.012 0.000 2.104 126 D HA -0.208 4.430 4.640 -0.003 0.000 0.194 126 D C 1.510 177.779 176.300 -0.051 0.000 0.994 126 D CA 1.311 55.290 54.000 -0.034 0.000 0.830 126 D CB -0.518 40.277 40.800 -0.007 0.000 0.959 126 D HN 0.409 nan 8.370 nan 0.000 0.452 127 W N 1.872 123.062 121.300 -0.183 0.000 2.355 127 W HA -0.113 4.545 4.660 -0.003 0.000 0.309 127 W C 2.423 178.755 176.519 -0.311 0.000 1.206 127 W CA 2.292 59.487 57.345 -0.250 0.000 1.284 127 W CB -0.469 28.828 29.460 -0.272 0.000 1.145 127 W HN -0.036 nan 8.180 nan 0.000 0.502 128 A N 0.137 122.778 122.820 -0.298 0.000 1.908 128 A HA -0.253 4.065 4.320 -0.003 0.000 0.218 128 A C 1.884 179.162 177.584 -0.509 0.000 1.181 128 A CA 2.025 53.764 52.037 -0.498 0.000 0.627 128 A CB -0.957 17.913 19.000 -0.217 0.000 0.818 128 A HN 0.473 nan 8.150 nan 0.000 0.445 129 E N 0.209 120.195 120.200 -0.356 0.000 2.051 129 E HA -0.127 4.222 4.350 -0.003 0.000 0.192 129 E C 1.506 177.879 176.600 -0.379 0.000 0.991 129 E CA 1.397 57.594 56.400 -0.338 0.000 0.799 129 E CB -0.157 29.405 29.700 -0.230 0.000 0.748 129 E HN 0.708 nan 8.360 nan 0.000 0.449 130 S N 0.150 115.629 115.700 -0.368 0.000 2.767 130 S HA 0.136 4.604 4.470 -0.003 0.000 0.253 130 S C 0.886 175.222 174.600 -0.440 0.000 1.082 130 S CA -0.116 57.881 58.200 -0.339 0.000 1.148 130 S CB -0.342 62.715 63.200 -0.238 0.000 0.808 130 S HN 0.263 nan 8.310 nan 0.000 0.466 131 M N -0.042 119.169 119.600 -0.648 0.000 2.785 131 M HA -0.253 4.225 4.480 -0.003 0.000 0.151 131 M C 1.176 176.915 176.300 -0.934 0.000 0.687 131 M CA 1.755 56.437 55.300 -1.029 0.000 0.550 131 M CB -2.351 29.677 32.600 -0.954 0.000 2.023 131 M HN 0.771 nan 8.290 nan 0.000 0.337 132 T N -3.165 111.060 114.554 -0.548 0.000 3.069 132 T HA 0.190 4.539 4.350 -0.003 0.000 0.252 132 T C 0.707 175.285 174.700 -0.204 0.000 1.053 132 T CA -0.261 61.625 62.100 -0.357 0.000 0.964 132 T CB 0.296 68.993 68.868 -0.285 0.000 1.005 132 T HN 0.292 nan 8.240 nan 0.000 0.532 133 Q N 1.404 121.113 119.800 -0.152 0.000 2.443 133 Q HA 0.281 4.619 4.340 -0.003 0.000 0.232 133 Q C 1.089 177.163 176.000 0.124 0.000 1.026 133 Q CA -0.205 55.611 55.803 0.021 0.000 0.924 133 Q CB 0.875 29.676 28.738 0.104 0.000 1.256 133 Q HN 0.136 nan 8.270 nan 0.000 0.519 134 K N 0.339 120.799 120.400 0.100 0.000 2.025 134 K HA -0.031 4.287 4.320 -0.003 0.000 0.207 134 K C 1.188 177.863 176.600 0.125 0.000 1.049 134 K CA 1.322 57.669 56.287 0.099 0.000 0.933 134 K CB -0.146 32.382 32.500 0.046 0.000 0.714 134 K HN 0.861 nan 8.250 nan 0.000 0.438 135 T N -2.537 112.055 114.554 0.062 0.000 2.907 135 T HA 0.703 5.051 4.350 -0.003 0.000 0.290 135 T C 0.142 174.726 174.700 -0.193 0.000 1.066 135 T CA -0.782 61.264 62.100 -0.089 0.000 1.012 135 T CB 2.384 71.213 68.868 -0.064 0.000 1.184 135 T HN 0.154 nan 8.240 nan 0.000 0.522 136 G N -0.438 108.135 108.800 -0.379 0.000 2.818 136 G HA2 0.733 4.691 3.960 -0.003 0.000 0.286 136 G HA3 0.733 4.691 3.960 -0.003 0.000 0.286 136 G C -1.553 173.103 174.900 -0.406 0.000 1.364 136 G CA -1.132 43.685 45.100 -0.471 0.000 0.938 136 G HN 0.898 nan 8.290 nan 0.000 0.490 137 I N 0.390 120.707 120.570 -0.422 0.000 2.466 137 I HA 0.443 4.611 4.170 -0.003 0.000 0.289 137 I C -0.610 175.382 176.117 -0.208 0.000 1.026 137 I CA -1.010 60.172 61.300 -0.197 0.000 1.078 137 I CB 2.014 40.026 38.000 0.019 0.000 1.249 137 I HN 0.301 nan 8.210 nan 0.000 0.429 138 V N 5.947 125.806 119.914 -0.092 0.000 2.769 138 V HA 0.832 4.950 4.120 -0.003 0.000 0.312 138 V C -0.308 175.823 176.094 0.061 0.000 1.058 138 V CA 0.030 62.357 62.300 0.045 0.000 0.952 138 V CB 2.182 34.114 31.823 0.182 0.000 1.019 138 V HN 0.916 nan 8.190 nan 0.000 0.445 139 S N 3.460 119.210 115.700 0.084 0.000 2.607 139 S HA 1.026 5.494 4.470 -0.003 0.000 0.273 139 S C -0.447 174.159 174.600 0.010 0.000 1.148 139 S CA -0.112 58.101 58.200 0.021 0.000 0.833 139 S CB 1.660 64.860 63.200 -0.001 0.000 1.130 139 S HN 2.173 nan 8.310 nan 0.000 0.470 140 G N -0.278 108.475 108.800 -0.078 0.000 2.321 140 G HA2 0.418 4.376 3.960 -0.003 0.000 0.298 140 G HA3 0.418 4.376 3.960 -0.003 0.000 0.298 140 G C -1.260 173.553 174.900 -0.145 0.000 1.385 140 G CA -0.841 44.224 45.100 -0.059 0.000 0.856 140 G HN 0.620 nan 8.290 nan 0.000 0.584 141 F N 1.554 121.500 119.950 -0.006 0.000 2.668 141 F HA 0.423 4.948 4.527 -0.003 0.000 0.297 141 F C 1.724 177.523 175.800 -0.002 0.000 1.124 141 F CA 0.301 58.297 58.000 -0.007 0.000 1.353 141 F CB 0.812 39.804 39.000 -0.014 0.000 0.992 141 F HN 0.650 nan 8.300 nan 0.000 0.524 142 G N 0.203 109.087 108.800 0.140 0.000 2.621 142 G HA2 0.301 4.259 3.960 -0.003 0.000 0.271 142 G HA3 0.301 4.259 3.960 -0.003 0.000 0.271 142 G C -0.002 174.933 174.900 0.059 0.000 1.236 142 G CA -0.805 44.351 45.100 0.093 0.000 0.958 142 G HN 0.141 nan 8.290 nan 0.000 0.512 143 R N -1.104 119.412 120.500 0.028 0.000 2.644 143 R HA 0.011 4.349 4.340 -0.003 0.000 0.265 143 R C 1.568 177.866 176.300 -0.003 0.000 0.985 143 R CA 0.914 57.003 56.100 -0.019 0.000 1.097 143 R CB 0.130 30.391 30.300 -0.064 0.000 0.931 143 R HN 0.656 nan 8.270 nan 0.000 0.419 144 T N -1.129 113.420 114.554 -0.008 0.000 3.067 144 T HA -0.002 4.346 4.350 -0.003 0.000 0.257 144 T C 0.514 175.300 174.700 0.144 0.000 1.105 144 T CA 0.362 62.503 62.100 0.068 0.000 1.104 144 T CB -0.248 68.687 68.868 0.113 0.000 0.925 144 T HN 0.801 nan 8.240 nan 0.000 0.498 145 H N -1.264 117.820 119.070 0.024 0.000 3.064 145 H HA 0.431 4.986 4.556 -0.003 0.000 0.352 145 H C 0.432 175.773 175.328 0.022 0.000 1.260 145 H CA -0.623 55.436 56.048 0.019 0.000 1.160 145 H CB 1.229 31.000 29.762 0.016 0.000 1.879 145 H HN 0.008 nan 8.280 nan 0.000 0.544 146 E N 1.362 121.625 120.200 0.104 0.000 2.108 146 E HA -0.183 4.165 4.350 -0.003 0.000 0.203 146 E C -0.092 176.497 176.600 -0.018 0.000 1.022 146 E CA 1.721 58.144 56.400 0.038 0.000 0.823 146 E CB 0.275 30.017 29.700 0.068 0.000 0.744 146 E HN 0.517 nan 8.360 nan 0.000 0.456 150 R N 0.204 120.604 120.500 -0.166 0.000 2.674 150 R HA 0.574 4.912 4.340 -0.003 0.000 0.266 150 R C 0.413 176.696 176.300 -0.029 0.000 1.016 150 R CA -0.550 55.516 56.100 -0.056 0.000 1.062 150 R CB 0.635 30.931 30.300 -0.007 0.000 1.142 150 R HN 0.509 nan 8.270 nan 0.000 0.517 151 Q N 0.569 120.376 119.800 0.010 0.000 2.432 151 Q HA 0.059 4.397 4.340 -0.003 0.000 0.264 151 Q C -0.369 175.672 176.000 0.069 0.000 1.035 151 Q CA 0.395 56.226 55.803 0.047 0.000 0.908 151 Q CB 0.904 29.678 28.738 0.061 0.000 1.280 151 Q HN 0.603 nan 8.270 nan 0.000 0.455 152 S N 0.019 115.783 115.700 0.108 0.000 2.584 152 S HA 0.143 4.611 4.470 -0.003 0.000 0.273 152 S C 0.971 175.696 174.600 0.209 0.000 1.311 152 S CA -0.105 58.170 58.200 0.125 0.000 1.034 152 S CB 0.623 63.882 63.200 0.097 0.000 0.939 152 S HN 0.685 nan 8.310 nan 0.000 0.513 153 T N 1.747 116.404 114.554 0.172 0.000 3.069 153 T HA 0.349 4.697 4.350 -0.003 0.000 0.252 153 T C 0.433 175.305 174.700 0.286 0.000 1.053 153 T CA -0.249 61.969 62.100 0.197 0.000 0.964 153 T CB 0.044 68.973 68.868 0.101 0.000 1.005 153 T HN 0.366 nan 8.240 nan 0.000 0.532 154 R N 1.201 121.822 120.500 0.202 0.000 2.562 154 R HA 0.515 4.854 4.340 -0.003 0.000 0.298 154 R C -0.940 175.225 176.300 -0.224 0.000 0.961 154 R CA -1.119 55.019 56.100 0.062 0.000 0.881 154 R CB 1.831 32.132 30.300 0.003 0.000 1.159 154 R HN 0.246 nan 8.270 nan 0.000 0.450 155 L N 2.827 123.709 121.223 -0.569 0.000 2.410 155 L HA 0.217 4.556 4.340 -0.003 0.000 0.273 155 L C -0.351 176.251 176.870 -0.446 0.000 1.152 155 L CA 0.847 55.086 54.840 -1.002 0.000 0.855 155 L CB 0.224 41.728 42.059 -0.926 0.000 1.129 155 L HN 0.437 nan 8.230 nan 0.000 0.463 156 K N 5.785 125.971 120.400 -0.357 0.000 2.395 156 K HA 0.727 5.045 4.320 -0.003 0.000 0.247 156 K C -0.915 175.605 176.600 -0.133 0.000 0.973 156 K CA -0.823 55.353 56.287 -0.185 0.000 0.828 156 K CB 2.218 34.650 32.500 -0.114 0.000 1.272 156 K HN 0.748 nan 8.250 nan 0.000 0.439 157 M N 0.320 119.869 119.600 -0.085 0.000 2.619 157 M HA 0.713 5.191 4.480 -0.003 0.000 0.297 157 M C -1.665 174.622 176.300 -0.022 0.000 1.229 157 M CA -1.167 54.105 55.300 -0.048 0.000 0.860 157 M CB 1.968 34.538 32.600 -0.049 0.000 1.741 157 M HN 0.437 nan 8.290 nan 0.000 0.462 158 L N 1.104 122.323 121.223 -0.007 0.000 2.562 158 L HA 0.472 4.810 4.340 -0.003 0.000 0.266 158 L C -1.357 175.505 176.870 -0.014 0.000 0.949 158 L CA -0.052 54.788 54.840 -0.000 0.000 0.879 158 L CB 2.292 44.361 42.059 0.017 0.000 1.278 158 L HN 0.973 nan 8.230 nan 0.000 0.404 159 E N 3.981 124.173 120.200 -0.015 0.000 2.257 159 E HA 0.521 4.869 4.350 -0.003 0.000 0.278 159 E C -1.047 175.529 176.600 -0.041 0.000 1.049 159 E CA -0.503 55.876 56.400 -0.036 0.000 0.876 159 E CB 0.953 30.644 29.700 -0.015 0.000 1.035 159 E HN 0.558 nan 8.360 nan 0.000 0.419 160 V N 2.383 122.245 119.914 -0.088 0.000 2.540 160 V HA 0.581 4.700 4.120 -0.003 0.000 0.302 160 V C -2.646 173.381 176.094 -0.111 0.000 1.035 160 V CA -2.845 59.419 62.300 -0.060 0.000 0.873 160 V CB 1.352 33.163 31.823 -0.020 0.000 0.992 160 V HN 0.594 nan 8.190 nan 0.000 0.428 161 P HA 0.267 nan 4.420 nan 0.000 0.271 161 P C -1.069 176.213 177.300 -0.029 0.000 1.216 161 P CA 0.155 63.239 63.100 -0.026 0.000 0.776 161 P CB 0.112 31.832 31.700 0.034 0.000 0.881 162 Y N 1.422 121.720 120.300 -0.003 0.000 2.442 162 Y HA 0.143 4.691 4.550 -0.004 0.000 0.330 162 Y C 0.805 176.663 175.900 -0.070 0.000 1.129 162 Y CA 0.436 58.516 58.100 -0.033 0.000 1.365 162 Y CB 0.233 38.631 38.460 -0.104 0.000 1.233 162 Y HN 0.081 nan 8.280 nan 0.000 0.529 163 V N 4.014 123.968 119.914 0.067 0.000 2.532 163 V HA 0.083 4.201 4.120 -0.003 0.000 0.295 163 V C 0.119 176.155 176.094 -0.097 0.000 1.041 163 V CA -1.348 60.874 62.300 -0.130 0.000 0.926 163 V CB 1.634 33.160 31.823 -0.495 0.000 0.992 163 V HN 0.686 nan 8.190 nan 0.000 0.457 164 D N 3.218 123.551 120.400 -0.111 0.000 2.450 164 D HA 0.021 4.659 4.640 -0.003 0.000 0.247 164 D C 1.282 177.535 176.300 -0.078 0.000 1.162 164 D CA -0.008 53.945 54.000 -0.079 0.000 0.879 164 D CB 0.751 41.516 40.800 -0.059 0.000 1.163 164 D HN 0.444 nan 8.370 nan 0.000 0.472 165 R N 3.217 123.686 120.500 -0.052 0.000 2.119 165 R HA -0.194 4.144 4.340 -0.003 0.000 0.246 165 R C 1.829 178.121 176.300 -0.014 0.000 1.146 165 R CA 1.143 57.227 56.100 -0.027 0.000 0.962 165 R CB -0.154 30.133 30.300 -0.022 0.000 0.863 165 R HN 0.585 nan 8.270 nan 0.000 0.442 166 N N -0.048 118.643 118.700 -0.015 0.000 2.171 166 N HA -0.063 4.675 4.740 -0.003 0.000 0.184 166 N C 1.649 177.168 175.510 0.015 0.000 1.021 166 N CA 1.201 54.253 53.050 0.003 0.000 0.854 166 N CB 0.115 38.602 38.487 0.000 0.000 0.994 166 N HN 0.104 nan 8.380 nan 0.000 0.426 167 S N 0.595 116.296 115.700 0.002 0.000 2.370 167 S HA -0.159 4.309 4.470 -0.003 0.000 0.226 167 S C 2.328 176.961 174.600 0.056 0.000 1.033 167 S CA 0.962 59.182 58.200 0.033 0.000 1.011 167 S CB -0.695 62.511 63.200 0.010 0.000 0.852 167 S HN 0.535 nan 8.310 nan 0.000 0.457 168 c N 2.554 121.136 118.600 -0.030 0.000 2.413 168 c HA -0.107 4.461 4.570 -0.003 0.000 0.277 168 c C 2.452 176.592 174.090 0.083 0.000 1.228 168 c CA 1.189 57.506 56.329 -0.020 0.000 1.731 168 c CB -1.155 41.307 42.510 -0.079 0.000 2.042 168 c HN 0.544 nan 8.230 nan 0.000 0.468 169 K N 0.208 120.646 120.400 0.063 0.000 2.148 169 K HA -0.011 4.307 4.320 -0.003 0.000 0.204 169 K C 1.858 178.508 176.600 0.085 0.000 1.050 169 K CA 1.262 57.597 56.287 0.080 0.000 0.942 169 K CB -0.227 32.307 32.500 0.056 0.000 0.724 169 K HN 0.563 nan 8.250 nan 0.000 0.446 170 L N 0.780 122.051 121.223 0.078 0.000 2.291 170 L HA -0.103 4.236 4.340 -0.003 0.000 0.214 170 L C 2.399 179.324 176.870 0.091 0.000 1.120 170 L CA 0.955 55.839 54.840 0.072 0.000 0.799 170 L CB -0.339 41.757 42.059 0.062 0.000 0.925 170 L HN 0.225 nan 8.230 nan 0.000 0.446 171 S N -2.409 113.373 115.700 0.136 0.000 2.470 171 S HA -0.001 4.467 4.470 -0.003 0.000 0.225 171 S C 1.125 175.810 174.600 0.140 0.000 1.006 171 S CA -0.150 58.139 58.200 0.148 0.000 0.934 171 S CB 0.030 63.382 63.200 0.253 0.000 0.778 171 S HN 0.211 nan 8.310 nan 0.000 0.517 172 S N 0.660 116.459 115.700 0.165 0.000 2.554 172 S HA 0.482 4.950 4.470 -0.003 0.000 0.278 172 S C 0.707 175.401 174.600 0.157 0.000 1.242 172 S CA -0.663 57.669 58.200 0.220 0.000 1.051 172 S CB 1.192 64.572 63.200 0.300 0.000 0.986 172 S HN 0.379 nan 8.310 nan 0.000 0.502 173 S N 3.139 118.936 115.700 0.162 0.000 2.558 173 S HA 0.275 4.743 4.470 -0.003 0.000 0.217 173 S C -0.399 173.950 174.600 -0.420 0.000 0.975 173 S CA 0.161 58.278 58.200 -0.138 0.000 0.912 173 S CB -0.154 62.901 63.200 -0.243 0.000 0.776 173 S HN 0.635 nan 8.310 nan 0.000 0.526 174 F N 0.271 120.284 119.950 0.104 0.000 2.579 174 F HA 0.502 5.025 4.527 -0.008 0.000 0.324 174 F C 0.050 175.919 175.800 0.114 0.000 1.058 174 F CA -1.377 56.643 58.000 0.032 0.000 0.944 174 F CB 0.871 39.770 39.000 -0.169 0.000 1.245 174 F HN -0.097 nan 8.300 nan 0.000 0.477 175 I N 3.973 124.676 120.570 0.222 0.000 2.598 175 I HA 0.093 4.262 4.170 -0.003 0.000 0.284 175 I C -0.699 175.571 176.117 0.255 0.000 1.140 175 I CA -0.152 61.255 61.300 0.178 0.000 1.420 175 I CB 0.124 38.188 38.000 0.107 0.000 1.387 175 I HN 0.271 nan 8.210 nan 0.000 0.553 176 I N 7.990 128.694 120.570 0.223 0.000 2.291 176 I HA 0.116 4.285 4.170 -0.003 0.000 0.292 176 I C 0.988 177.187 176.117 0.137 0.000 1.064 176 I CA -0.172 61.261 61.300 0.220 0.000 1.269 176 I CB 0.216 38.311 38.000 0.158 0.000 1.418 176 I HN 0.592 nan 8.210 nan 0.000 0.485 177 T N 2.733 117.365 114.554 0.130 0.000 2.732 177 T HA 0.151 4.499 4.350 -0.003 0.000 0.287 177 T C 0.927 175.642 174.700 0.025 0.000 0.993 177 T CA -0.245 61.892 62.100 0.061 0.000 0.966 177 T CB 1.031 69.918 68.868 0.033 0.000 1.047 177 T HN 0.575 nan 8.240 nan 0.000 0.527 178 Q N 0.027 119.814 119.800 -0.022 0.000 2.436 178 Q HA 0.017 4.355 4.340 -0.003 0.000 0.209 178 Q C 1.148 177.094 176.000 -0.090 0.000 0.965 178 Q CA 0.500 56.274 55.803 -0.049 0.000 0.910 178 Q CB -0.047 28.653 28.738 -0.063 0.000 0.980 178 Q HN 0.552 nan 8.270 nan 0.000 0.491 179 N N -0.134 118.491 118.700 -0.126 0.000 2.314 179 N HA 0.129 4.867 4.740 -0.003 0.000 0.200 179 N C -0.210 175.313 175.510 0.022 0.000 1.135 179 N CA 0.499 53.461 53.050 -0.146 0.000 0.835 179 N CB 0.423 38.765 38.487 -0.242 0.000 0.989 179 N HN 0.235 nan 8.380 nan 0.000 0.478 180 M N 0.116 119.746 119.600 0.051 0.000 2.619 180 M HA 0.482 4.960 4.480 -0.003 0.000 0.297 180 M C -1.215 175.164 176.300 0.131 0.000 1.229 180 M CA -1.063 54.276 55.300 0.065 0.000 0.860 180 M CB 2.592 35.246 32.600 0.089 0.000 1.741 180 M HN -0.044 nan 8.290 nan 0.000 0.462 181 F N -0.963 118.992 119.950 0.009 0.000 2.645 181 F HA 0.808 5.333 4.527 -0.002 0.000 0.310 181 F C -1.669 174.140 175.800 0.015 0.000 1.102 181 F CA -1.273 56.721 58.000 -0.010 0.000 0.952 181 F CB 0.794 39.776 39.000 -0.029 0.000 1.326 181 F HN 0.510 nan 8.300 nan 0.000 0.456 182 c N 2.422 121.140 118.600 0.197 0.000 2.366 182 c HA 0.990 5.558 4.570 -0.003 0.000 0.345 182 c C 0.046 174.237 174.090 0.169 0.000 1.209 182 c CA 0.176 56.543 56.329 0.063 0.000 2.050 182 c CB 0.476 42.920 42.510 -0.110 0.000 2.359 182 c HN 1.133 nan 8.230 nan 0.000 0.527 183 A N 2.075 124.989 122.820 0.156 0.000 2.566 183 A HA 0.910 5.228 4.320 -0.003 0.000 0.297 183 A C -0.219 177.499 177.584 0.224 0.000 1.059 183 A CA 0.412 52.525 52.037 0.125 0.000 0.691 183 A CB 0.991 19.972 19.000 -0.032 0.000 1.282 183 A HN 2.099 nan 8.150 nan 0.000 0.401 184 G N 0.031 108.946 108.800 0.193 0.000 2.233 184 G HA2 0.385 4.344 3.960 -0.003 0.000 0.162 184 G HA3 0.385 4.344 3.960 -0.003 0.000 0.162 184 G C 1.031 176.100 174.900 0.281 0.000 1.327 184 G CA 0.762 46.006 45.100 0.240 0.000 1.187 184 G HN 2.140 nan 8.290 nan 0.000 0.479 185 T N -0.257 114.260 114.554 -0.061 0.000 2.858 185 T HA -0.189 4.159 4.350 -0.003 0.000 0.263 185 T C 1.104 175.790 174.700 -0.023 0.000 1.072 185 T CA 2.192 64.265 62.100 -0.045 0.000 1.141 185 T CB -0.582 68.270 68.868 -0.025 0.000 0.821 185 T HN 0.610 nan 8.240 nan 0.000 0.517 186 K N 1.501 121.898 120.400 -0.005 0.000 2.489 186 K HA 0.078 4.396 4.320 -0.003 0.000 0.278 186 K C 0.199 176.801 176.600 0.003 0.000 1.000 186 K CA 0.014 56.304 56.287 0.006 0.000 1.012 186 K CB 0.289 32.801 32.500 0.019 0.000 0.903 186 K HN 0.191 nan 8.250 nan 0.000 0.485 187 Q N 2.865 122.669 119.800 0.005 0.000 3.179 187 Q HA 0.041 4.379 4.340 -0.003 0.000 0.328 187 Q C -1.023 174.989 176.000 0.020 0.000 1.336 187 Q CA 0.576 56.384 55.803 0.010 0.000 0.939 187 Q CB -0.004 28.739 28.738 0.008 0.000 1.658 187 Q HN 0.324 nan 8.270 nan 0.000 0.486 188 E N 0.244 120.459 120.200 0.025 0.000 2.246 188 E HA 0.499 4.847 4.350 -0.003 0.000 0.266 188 E C -1.128 175.500 176.600 0.046 0.000 0.880 188 E CA -0.587 55.834 56.400 0.035 0.000 0.762 188 E CB 1.809 31.528 29.700 0.033 0.000 1.180 188 E HN 0.077 nan 8.360 nan 0.000 0.416 189 D N 0.459 120.890 120.400 0.053 0.000 2.764 189 D HA 0.446 5.084 4.640 -0.003 0.000 0.293 189 D C -1.445 174.894 176.300 0.066 0.000 1.287 189 D CA -0.365 53.674 54.000 0.066 0.000 0.768 189 D CB 1.567 42.392 40.800 0.041 0.000 1.288 189 D HN 0.432 nan 8.370 nan 0.000 0.426 190 A N -0.157 122.706 122.820 0.073 0.000 2.240 190 A HA 0.767 5.085 4.320 -0.003 0.000 0.292 190 A C -0.070 177.530 177.584 0.026 0.000 1.121 190 A CA -0.132 51.940 52.037 0.058 0.000 0.851 190 A CB 0.744 19.779 19.000 0.058 0.000 1.167 190 A HN 0.658 nan 8.150 nan 0.000 0.503 191 c N -2.071 116.545 118.600 0.025 0.000 3.314 191 c HA 0.561 5.129 4.570 -0.003 0.000 0.344 191 c C -0.374 173.738 174.090 0.036 0.000 1.461 191 c CA -0.502 55.841 56.329 0.023 0.000 1.249 191 c CB 0.952 43.475 42.510 0.023 0.000 1.632 191 c HN 1.109 nan 8.230 nan 0.000 0.452 192 Q N 0.629 120.453 119.800 0.040 0.000 2.348 192 Q HA 0.379 4.717 4.340 -0.003 0.000 0.331 192 Q C 1.151 177.193 176.000 0.070 0.000 1.099 192 Q CA 2.726 58.567 55.803 0.064 0.000 1.021 192 Q CB 0.209 28.977 28.738 0.050 0.000 1.166 192 Q HN 1.848 nan 8.270 nan 0.000 0.393 193 G N 3.207 112.064 108.800 0.094 0.000 2.268 193 G HA2 -0.263 3.696 3.960 -0.003 0.000 0.240 193 G HA3 -0.263 3.696 3.960 -0.003 0.000 0.240 193 G C 0.574 175.516 174.900 0.069 0.000 1.010 193 G CA 0.303 45.455 45.100 0.085 0.000 0.618 193 G HN 0.707 nan 8.290 nan 0.000 0.516 194 D N 1.290 121.730 120.400 0.067 0.000 2.323 194 D HA 0.162 4.800 4.640 -0.003 0.000 0.209 194 D C 1.444 177.772 176.300 0.045 0.000 0.973 194 D CA 0.898 54.934 54.000 0.060 0.000 0.874 194 D CB -0.033 40.801 40.800 0.056 0.000 0.930 194 D HN 0.459 nan 8.370 nan 0.000 0.521 195 S N -0.300 115.431 115.700 0.051 0.000 2.573 195 S HA 0.280 4.748 4.470 -0.003 0.000 0.297 195 S C 1.597 176.164 174.600 -0.056 0.000 1.280 195 S CA 0.576 58.802 58.200 0.043 0.000 1.061 195 S CB 0.892 64.194 63.200 0.169 0.000 0.812 195 S HN 0.445 nan 8.310 nan 0.000 0.500 196 G N 1.916 110.674 108.800 -0.070 0.000 2.205 196 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.261 196 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.261 196 G C 0.428 175.324 174.900 -0.007 0.000 0.980 196 G CA -0.026 45.017 45.100 -0.095 0.000 0.632 196 G HN 1.168 nan 8.290 nan 0.000 0.533 197 G N 0.283 109.104 108.800 0.035 0.000 2.616 197 G HA2 0.606 4.564 3.960 -0.003 0.000 0.268 197 G HA3 0.606 4.564 3.960 -0.003 0.000 0.268 197 G C -2.213 172.782 174.900 0.158 0.000 1.213 197 G CA -0.570 44.585 45.100 0.092 0.000 0.926 197 G HN 0.270 nan 8.290 nan 0.000 0.523 198 P HA 0.160 nan 4.420 nan 0.000 0.275 198 P C -0.725 176.731 177.300 0.260 0.000 1.228 198 P CA 0.022 63.258 63.100 0.226 0.000 0.786 198 P CB 0.835 32.697 31.700 0.271 0.000 0.927 199 H N 2.614 121.778 119.070 0.157 0.000 3.013 199 H HA 0.433 4.987 4.556 -0.003 0.000 0.326 199 H C -1.389 173.988 175.328 0.083 0.000 0.973 199 H CA -0.687 55.422 56.048 0.103 0.000 1.369 199 H CB 0.944 30.743 29.762 0.062 0.000 1.598 199 H HN 0.159 nan 8.280 nan 0.000 0.518 200 V N 2.645 122.520 119.914 -0.066 0.000 2.919 200 V HA 0.723 4.841 4.120 -0.003 0.000 0.316 200 V C -0.106 175.986 176.094 -0.004 0.000 1.077 200 V CA -0.828 61.481 62.300 0.015 0.000 0.977 200 V CB 1.854 33.633 31.823 -0.075 0.000 1.039 200 V HN 0.715 nan 8.190 nan 0.000 0.441 201 T N 2.327 116.944 114.554 0.105 0.000 2.841 201 T HA 0.485 4.833 4.350 -0.003 0.000 0.285 201 T C -0.350 174.388 174.700 0.065 0.000 0.991 201 T CA -0.450 61.705 62.100 0.092 0.000 0.966 201 T CB 1.384 70.347 68.868 0.158 0.000 0.962 201 T HN 0.863 nan 8.240 nan 0.000 0.438 202 R N 2.528 122.975 120.500 -0.088 0.000 2.441 202 R HA 0.512 4.851 4.340 -0.003 0.000 0.284 202 R C -1.460 174.853 176.300 0.021 0.000 1.070 202 R CA -0.379 55.509 56.100 -0.355 0.000 1.047 202 R CB 0.448 30.392 30.300 -0.593 0.000 1.016 202 R HN 0.561 nan 8.270 nan 0.000 0.477 203 F N 4.211 124.137 119.950 -0.039 0.000 2.671 203 F HA 0.240 4.766 4.527 -0.003 0.000 0.332 203 F C -0.398 175.464 175.800 0.104 0.000 1.189 203 F CA -0.711 57.350 58.000 0.101 0.000 0.988 203 F CB 0.948 40.116 39.000 0.281 0.000 1.258 203 F HN 0.717 nan 8.300 nan 0.000 0.471 204 K N 5.059 125.137 120.400 -0.536 0.000 3.012 204 K HA -0.263 4.055 4.320 -0.003 0.000 0.259 204 K C -0.322 176.196 176.600 -0.137 0.000 0.989 204 K CA 1.275 57.349 56.287 -0.356 0.000 0.728 204 K CB -0.952 31.304 32.500 -0.407 0.000 1.260 204 K HN 0.913 nan 8.250 nan 0.000 0.480 205 D N -2.167 118.152 120.400 -0.134 0.000 3.070 205 D HA -0.114 4.524 4.640 -0.003 0.000 0.210 205 D C -0.534 175.749 176.300 -0.029 0.000 1.103 205 D CA 1.807 55.766 54.000 -0.068 0.000 0.980 205 D CB -0.968 39.831 40.800 -0.001 0.000 1.100 205 D HN 0.397 nan 8.370 nan 0.000 0.423 206 T N 0.468 114.965 114.554 -0.094 0.000 2.841 206 T HA 0.507 4.855 4.350 -0.003 0.000 0.283 206 T C -0.387 174.119 174.700 -0.322 0.000 1.000 206 T CA -0.437 61.591 62.100 -0.120 0.000 0.977 206 T CB 1.388 70.171 68.868 -0.142 0.000 0.979 206 T HN -0.106 nan 8.240 nan 0.000 0.446 207 Y N 1.812 121.912 120.300 -0.334 0.000 2.328 207 Y HA 0.597 5.145 4.550 -0.003 0.000 0.337 207 Y C -0.335 175.202 175.900 -0.605 0.000 1.008 207 Y CA -1.073 56.797 58.100 -0.384 0.000 1.129 207 Y CB 0.717 38.802 38.460 -0.625 0.000 1.185 207 Y HN 0.531 nan 8.280 nan 0.000 0.476 208 F N 1.285 121.207 119.950 -0.048 0.000 2.508 208 F HA 0.522 5.047 4.527 -0.003 0.000 0.325 208 F C -0.344 175.431 175.800 -0.042 0.000 1.090 208 F CA -1.401 56.587 58.000 -0.021 0.000 0.945 208 F CB 1.263 40.315 39.000 0.087 0.000 1.156 208 F HN 0.041 nan 8.300 nan 0.000 0.463 209 V N 1.953 121.946 119.914 0.133 0.000 2.479 209 V HA 0.116 4.234 4.120 -0.003 0.000 0.281 209 V C 0.636 176.853 176.094 0.205 0.000 1.031 209 V CA 0.526 62.898 62.300 0.119 0.000 1.038 209 V CB 0.434 32.325 31.823 0.114 0.000 0.981 209 V HN 1.045 nan 8.190 nan 0.000 0.478 210 T N 0.548 115.262 114.554 0.267 0.000 2.959 210 T HA 0.483 4.831 4.350 -0.003 0.000 0.254 210 T C 0.634 175.538 174.700 0.340 0.000 1.003 210 T CA 0.408 62.671 62.100 0.271 0.000 0.950 210 T CB 0.824 69.869 68.868 0.296 0.000 1.090 210 T HN 1.012 nan 8.240 nan 0.000 0.503 211 G N 0.517 109.544 108.800 0.379 0.000 2.623 211 G HA2 0.625 4.583 3.960 -0.003 0.000 0.290 211 G HA3 0.625 4.583 3.960 -0.003 0.000 0.290 211 G C -2.076 173.012 174.900 0.312 0.000 1.437 211 G CA -0.994 44.310 45.100 0.340 0.000 0.798 211 G HN 0.297 nan 8.290 nan 0.000 0.488 212 I N 0.630 121.347 120.570 0.245 0.000 2.433 212 I HA 0.314 4.482 4.170 -0.003 0.000 0.292 212 I C 0.212 176.414 176.117 0.141 0.000 1.001 212 I CA -1.136 60.278 61.300 0.190 0.000 1.119 212 I CB 2.244 40.309 38.000 0.109 0.000 1.289 212 I HN 0.178 nan 8.210 nan 0.000 0.438 213 V N 5.211 125.194 119.914 0.115 0.000 2.509 213 V HA -0.046 4.072 4.120 -0.003 0.000 0.297 213 V C 0.871 176.907 176.094 -0.097 0.000 1.014 213 V CA 0.760 62.993 62.300 -0.112 0.000 1.127 213 V CB 0.756 32.569 31.823 -0.016 0.000 0.925 213 V HN 0.970 nan 8.190 nan 0.000 0.480 214 S N 5.073 120.644 115.700 -0.216 0.000 2.877 214 S HA 0.351 4.819 4.470 -0.003 0.000 0.230 214 S C 0.009 174.791 174.600 0.304 0.000 0.999 214 S CA 0.141 58.407 58.200 0.111 0.000 0.866 214 S CB 0.464 63.740 63.200 0.126 0.000 0.819 214 S HN 0.894 nan 8.310 nan 0.000 0.607 215 W N -0.588 120.644 121.300 -0.113 0.000 2.881 215 W HA 0.580 5.243 4.660 0.005 0.000 0.380 215 W C -0.723 175.681 176.519 -0.192 0.000 1.170 215 W CA -0.502 56.753 57.345 -0.150 0.000 1.171 215 W CB 0.276 29.594 29.460 -0.236 0.000 1.464 215 W HN 0.533 nan 8.180 nan 0.000 0.574 216 G N 0.238 109.104 108.800 0.110 0.000 2.489 216 G HA2 0.378 4.336 3.960 -0.003 0.000 0.291 216 G HA3 0.378 4.336 3.960 -0.003 0.000 0.291 216 G C -2.041 172.944 174.900 0.142 0.000 1.487 216 G CA -0.986 44.078 45.100 -0.060 0.000 0.795 216 G HN 0.420 nan 8.290 nan 0.000 0.513 217 E N 0.792 121.071 120.200 0.132 0.000 1.941 217 E HA 0.460 4.808 4.350 -0.003 0.000 0.275 217 E C 0.878 177.516 176.600 0.064 0.000 1.113 217 E CA 0.501 56.981 56.400 0.133 0.000 0.878 217 E CB 0.960 30.778 29.700 0.196 0.000 1.070 217 E HN 1.480 nan 8.360 nan 0.000 0.399 221 A N 1.613 124.437 122.820 0.006 0.000 2.910 221 A HA -0.256 4.062 4.320 -0.003 0.000 0.267 221 A C 1.331 178.902 177.584 -0.022 0.000 1.310 221 A CA 2.117 54.153 52.037 -0.002 0.000 0.934 221 A CB -1.418 17.593 19.000 0.018 0.000 1.057 221 A HN 0.947 nan 8.150 nan 0.000 0.742 222 R N -1.096 119.388 120.500 -0.028 0.000 0.636 222 R HA 0.250 4.588 4.340 -0.003 0.000 0.050 222 R C 2.122 178.377 176.300 -0.075 0.000 0.437 222 R CA 0.737 56.816 56.100 -0.035 0.000 2.156 222 R CB -0.770 29.518 30.300 -0.020 0.000 0.476 222 R HN 1.415 nan 8.270 nan 0.000 0.806 223 G N 1.134 109.832 108.800 -0.169 0.000 2.320 223 G HA2 -0.319 3.639 3.960 -0.003 0.000 0.293 223 G HA3 -0.319 3.639 3.960 -0.003 0.000 0.293 223 G C -0.078 174.657 174.900 -0.274 0.000 1.023 223 G CA 1.409 46.402 45.100 -0.178 0.000 0.692 223 G HN 0.188 nan 8.290 nan 0.000 0.540 224 K N -0.783 119.418 120.400 -0.333 0.000 2.259 224 K HA 0.680 4.998 4.320 -0.003 0.000 0.249 224 K C -0.756 175.565 176.600 -0.464 0.000 0.942 224 K CA -0.772 55.344 56.287 -0.286 0.000 0.816 224 K CB 1.650 34.095 32.500 -0.091 0.000 1.155 224 K HN 0.184 nan 8.250 nan 0.000 0.428 225 Y N -1.205 119.083 120.300 -0.020 0.000 2.659 225 Y HA 0.535 5.083 4.550 -0.004 0.000 0.333 225 Y C 1.036 176.873 175.900 -0.105 0.000 1.064 225 Y CA -1.113 56.970 58.100 -0.028 0.000 1.141 225 Y CB 1.367 39.822 38.460 -0.007 0.000 1.316 225 Y HN 0.661 nan 8.280 nan 0.000 0.509 226 G N 1.408 110.285 108.800 0.128 0.000 2.372 226 G HA2 0.530 4.488 3.960 -0.003 0.000 0.283 226 G HA3 0.530 4.488 3.960 -0.003 0.000 0.283 226 G C -0.960 173.802 174.900 -0.231 0.000 1.177 226 G CA -0.412 44.633 45.100 -0.092 0.000 0.842 226 G HN 0.319 nan 8.290 nan 0.000 0.503 227 I N 1.585 121.737 120.570 -0.697 0.000 2.377 227 I HA 0.403 4.571 4.170 -0.003 0.000 0.293 227 I C -0.865 174.709 176.117 -0.905 0.000 0.987 227 I CA -1.250 59.570 61.300 -0.800 0.000 1.185 227 I CB 1.007 38.131 38.000 -1.460 0.000 1.341 227 I HN 0.343 nan 8.210 nan 0.000 0.455 228 Y N 2.346 122.219 120.300 -0.712 0.000 2.499 228 Y HA 0.388 4.937 4.550 -0.002 0.000 0.347 228 Y C 0.719 176.296 175.900 -0.538 0.000 0.987 228 Y CA -0.955 56.726 58.100 -0.698 0.000 1.044 228 Y CB 1.630 39.373 38.460 -1.195 0.000 1.245 228 Y HN 0.418 nan 8.280 nan 0.000 0.461 229 T N 2.696 117.201 114.554 -0.082 0.000 2.870 229 T HA 0.075 4.423 4.350 -0.003 0.000 0.300 229 T C 0.041 174.854 174.700 0.188 0.000 0.989 229 T CA -0.558 61.594 62.100 0.087 0.000 1.139 229 T CB 0.155 69.102 68.868 0.132 0.000 0.920 229 T HN 0.374 nan 8.240 nan 0.000 0.537 230 K N 4.137 124.693 120.400 0.260 0.000 2.220 230 K HA 0.162 4.480 4.320 -0.003 0.000 0.283 230 K C 1.085 177.810 176.600 0.209 0.000 1.098 230 K CA -0.311 56.178 56.287 0.337 0.000 0.928 230 K CB -0.006 32.608 32.500 0.191 0.000 1.214 230 K HN 0.381 nan 8.250 nan 0.000 0.442 231 V N 3.090 123.172 119.914 0.279 0.000 2.380 231 V HA -0.307 3.811 4.120 -0.003 0.000 0.251 231 V C 2.253 178.434 176.094 0.146 0.000 1.063 231 V CA 2.515 64.976 62.300 0.268 0.000 1.055 231 V CB -0.759 31.216 31.823 0.254 0.000 0.657 231 V HN 0.942 nan 8.190 nan 0.000 0.455 232 T N -1.340 113.236 114.554 0.038 0.000 2.929 232 T HA -0.112 4.236 4.350 -0.003 0.000 0.271 232 T C 1.742 176.380 174.700 -0.103 0.000 1.085 232 T CA 1.264 63.350 62.100 -0.023 0.000 1.125 232 T CB -0.396 68.425 68.868 -0.078 0.000 0.874 232 T HN 0.509 nan 8.240 nan 0.000 0.494 233 A N 0.393 123.046 122.820 -0.279 0.000 2.119 233 A HA 0.373 4.691 4.320 -0.003 0.000 0.216 233 A C 1.201 178.408 177.584 -0.629 0.000 1.152 233 A CA 0.276 51.990 52.037 -0.539 0.000 0.708 233 A CB -0.542 17.944 19.000 -0.857 0.000 0.805 233 A HN 0.558 nan 8.150 nan 0.000 0.460 234 F N -1.072 118.936 119.950 0.096 0.000 2.698 234 F HA 0.350 4.875 4.527 -0.003 0.000 0.304 234 F C 1.223 177.185 175.800 0.270 0.000 1.108 234 F CA -0.717 57.394 58.000 0.185 0.000 1.263 234 F CB -0.295 38.772 39.000 0.112 0.000 1.013 234 F HN 0.020 nan 8.300 nan 0.000 0.532 235 L N -0.100 121.290 121.223 0.278 0.000 2.042 235 L HA -0.220 4.118 4.340 -0.003 0.000 0.210 235 L C 2.397 179.404 176.870 0.227 0.000 1.076 235 L CA 1.293 56.272 54.840 0.231 0.000 0.749 235 L CB -0.314 41.828 42.059 0.139 0.000 0.893 235 L HN 0.030 nan 8.230 nan 0.000 0.432 236 K N -1.021 119.515 120.400 0.226 0.000 2.103 236 K HA -0.193 4.125 4.320 -0.003 0.000 0.204 236 K C 1.728 178.474 176.600 0.243 0.000 1.052 236 K CA 1.142 57.543 56.287 0.189 0.000 0.945 236 K CB -0.583 32.013 32.500 0.160 0.000 0.722 236 K HN 0.382 nan 8.250 nan 0.000 0.443 237 W N 2.110 123.514 121.300 0.174 0.000 2.355 237 W HA -0.125 4.533 4.660 -0.003 0.000 0.309 237 W C 1.773 178.365 176.519 0.122 0.000 1.206 237 W CA 1.391 58.844 57.345 0.179 0.000 1.284 237 W CB -0.254 29.403 29.460 0.328 0.000 1.145 237 W HN -0.101 nan 8.180 nan 0.000 0.502 238 I N 0.485 121.330 120.570 0.458 0.000 2.208 238 I HA -0.319 3.849 4.170 -0.003 0.000 0.245 238 I C 2.163 178.261 176.117 -0.032 0.000 1.097 238 I CA 2.083 63.510 61.300 0.211 0.000 1.363 238 I CB -0.826 37.362 38.000 0.313 0.000 1.051 238 I HN 0.003 nan 8.210 nan 0.000 0.413 239 D N 0.864 121.283 120.400 0.031 0.000 2.123 239 D HA -0.189 4.449 4.640 -0.003 0.000 0.196 239 D C 2.349 178.585 176.300 -0.107 0.000 0.992 239 D CA 1.548 55.532 54.000 -0.026 0.000 0.833 239 D CB 0.096 40.915 40.800 0.032 0.000 0.954 239 D HN 0.170 nan 8.370 nan 0.000 0.455 240 R N -0.164 120.260 120.500 -0.128 0.000 2.055 240 R HA -0.059 4.279 4.340 -0.003 0.000 0.228 240 R C 2.622 178.752 176.300 -0.282 0.000 1.143 240 R CA 1.392 57.384 56.100 -0.180 0.000 0.945 240 R CB -0.607 29.592 30.300 -0.167 0.000 0.841 240 R HN 0.263 nan 8.270 nan 0.000 0.429 241 S N 1.245 116.669 115.700 -0.459 0.000 2.407 241 S HA -0.207 4.262 4.470 -0.003 0.000 0.235 241 S C 1.825 176.206 174.600 -0.365 0.000 1.036 241 S CA 1.441 59.352 58.200 -0.482 0.000 1.013 241 S CB -0.377 62.379 63.200 -0.741 0.000 0.820 241 S HN 0.268 nan 8.310 nan 0.000 0.476 242 M N 0.968 120.264 119.600 -0.507 0.000 2.691 242 M HA 0.219 4.697 4.480 -0.003 0.000 0.227 242 M C 0.291 176.390 176.300 -0.335 0.000 1.120 242 M CA 0.548 55.322 55.300 -0.876 0.000 1.034 242 M CB -0.224 31.861 32.600 -0.859 0.000 1.675 242 M HN 0.290 nan 8.290 nan 0.000 0.514 243 K N 0.000 120.302 120.400 -0.163 0.000 2.780 243 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 243 K CA 0.000 56.248 56.287 -0.064 0.000 0.838 243 K CB 0.000 32.455 32.500 -0.074 0.000 1.064 243 K HN 0.000 nan 8.250 nan 0.000 0.543