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 2ei6_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 XEKGRQSTRL 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 0.000 176.141 176.117 0.040 0.000 1.063 16 I CA 0.000 61.320 61.300 0.034 0.000 1.566 16 I CB 0.000 38.007 38.000 0.012 0.000 1.214 17 V N 5.126 125.070 119.914 0.050 0.000 2.383 17 V HA 0.822 4.938 4.120 -0.006 0.000 0.275 17 V C 0.933 177.056 176.094 0.047 0.000 1.036 17 V CA 0.978 63.313 62.300 0.060 0.000 0.889 17 V CB 0.712 32.575 31.823 0.068 0.000 0.985 17 V HN 1.213 nan 8.190 nan 0.000 0.459 18 G N 4.099 112.925 108.800 0.042 0.000 2.512 18 G HA2 0.331 4.288 3.960 -0.006 0.000 0.240 18 G HA3 0.331 4.288 3.960 -0.006 0.000 0.240 18 G C 0.578 175.490 174.900 0.021 0.000 1.246 18 G CA -0.299 44.820 45.100 0.031 0.000 0.919 18 G HN 2.296 nan 8.290 nan 0.000 0.577 19 G N -1.494 107.316 108.800 0.017 0.000 2.601 19 G HA2 0.261 4.217 3.960 -0.006 0.000 0.252 19 G HA3 0.261 4.217 3.960 -0.006 0.000 0.252 19 G C -0.105 174.794 174.900 -0.001 0.000 1.294 19 G CA 1.566 46.671 45.100 0.008 0.000 0.912 19 G HN 1.876 nan 8.290 nan 0.000 0.574 20 Q N -0.758 119.035 119.800 -0.012 0.000 2.495 20 Q HA 0.606 4.942 4.340 -0.006 0.000 0.287 20 Q C -0.683 175.292 176.000 -0.041 0.000 1.078 20 Q CA -0.924 54.867 55.803 -0.020 0.000 0.793 20 Q CB 2.017 30.745 28.738 -0.016 0.000 1.459 20 Q HN 0.670 nan 8.270 nan 0.000 0.422 21 E N 0.330 120.504 120.200 -0.044 0.000 2.392 21 E HA 0.108 4.454 4.350 -0.006 0.000 0.264 21 E C -0.804 175.747 176.600 -0.082 0.000 1.024 21 E CA -0.231 56.129 56.400 -0.068 0.000 0.903 21 E CB 0.658 30.327 29.700 -0.051 0.000 0.963 21 E HN 0.401 nan 8.360 nan 0.000 0.432 22 c N 4.720 123.248 118.600 -0.121 0.000 2.629 22 c HA 0.147 4.713 4.570 -0.006 0.000 0.410 22 c C 0.636 174.657 174.090 -0.115 0.000 1.339 22 c CA -0.546 55.701 56.329 -0.137 0.000 1.810 22 c CB -0.600 41.791 42.510 -0.198 0.000 2.549 22 c HN 0.534 nan 8.230 nan 0.000 0.589 23 K N 1.457 121.797 120.400 -0.100 0.000 2.267 23 K HA 0.252 4.568 4.320 -0.006 0.000 0.236 23 K C -0.259 176.285 176.600 -0.093 0.000 1.030 23 K CA -0.656 55.585 56.287 -0.076 0.000 0.930 23 K CB 0.409 32.876 32.500 -0.055 0.000 1.182 23 K HN 0.573 nan 8.250 nan 0.000 0.474 24 D N 0.253 120.610 120.400 -0.072 0.000 2.479 24 D HA 0.093 4.729 4.640 -0.006 0.000 0.257 24 D C 0.942 177.184 176.300 -0.097 0.000 1.230 24 D CA 1.889 55.845 54.000 -0.074 0.000 0.912 24 D CB -0.175 40.595 40.800 -0.050 0.000 1.130 24 D HN 0.683 nan 8.370 nan 0.000 0.515 25 G N 3.480 112.201 108.800 -0.133 0.000 2.176 25 G HA2 -0.327 3.629 3.960 -0.006 0.000 0.253 25 G HA3 -0.327 3.629 3.960 -0.006 0.000 0.253 25 G C 1.026 175.783 174.900 -0.239 0.000 0.979 25 G CA 0.456 45.458 45.100 -0.164 0.000 0.641 25 G HN 0.575 nan 8.290 nan 0.000 0.530 26 E N -0.980 119.071 120.200 -0.248 0.000 2.170 26 E HA 0.085 4.431 4.350 -0.006 0.000 0.191 26 E C 0.881 177.159 176.600 -0.537 0.000 0.981 26 E CA 1.136 57.359 56.400 -0.295 0.000 0.830 26 E CB 0.104 29.693 29.700 -0.185 0.000 0.775 26 E HN 0.515 nan 8.360 nan 0.000 0.470 27 c N 1.821 120.057 118.600 -0.607 0.000 2.987 27 c HA 0.241 4.807 4.570 -0.006 0.000 0.262 27 c C -1.639 171.814 174.090 -1.061 0.000 1.531 27 c CA -1.066 54.727 56.329 -0.894 0.000 1.571 27 c CB -0.063 42.164 42.510 -0.472 0.000 2.381 27 c HN 0.300 nan 8.230 nan 0.000 0.519 28 P HA -0.032 nan 4.420 nan 0.000 0.236 28 P C 0.778 177.796 177.300 -0.470 0.000 1.177 28 P CA 0.935 63.630 63.100 -0.674 0.000 0.773 28 P CB -0.032 31.367 31.700 -0.502 0.000 0.878 29 W N -0.611 120.632 121.300 -0.094 0.000 3.256 29 W HA 0.387 5.043 4.660 -0.007 0.000 0.269 29 W C 0.594 177.106 176.519 -0.012 0.000 1.310 29 W CA -0.643 56.666 57.345 -0.061 0.000 1.673 29 W CB -1.531 27.888 29.460 -0.068 0.000 1.115 29 W HN -0.137 nan 8.180 nan 0.000 0.686 30 Q N 2.534 122.307 119.800 -0.046 0.000 2.289 30 Q HA 0.422 4.758 4.340 -0.006 0.000 0.273 30 Q C -0.249 175.809 176.000 0.097 0.000 1.029 30 Q CA 0.378 56.220 55.803 0.065 0.000 0.896 30 Q CB 0.868 29.590 28.738 -0.027 0.000 1.182 30 Q HN 0.264 nan 8.270 nan 0.000 0.385 31 A N 3.822 126.719 122.820 0.128 0.000 2.350 31 A HA 0.783 5.099 4.320 -0.006 0.000 0.318 31 A C -1.738 175.905 177.584 0.099 0.000 1.132 31 A CA -0.743 51.357 52.037 0.104 0.000 0.811 31 A CB 1.313 20.365 19.000 0.086 0.000 1.313 31 A HN 0.668 nan 8.150 nan 0.000 0.454 32 L N 1.291 122.536 121.223 0.037 0.000 2.406 32 L HA 0.505 4.842 4.340 -0.006 0.000 0.272 32 L C -1.156 175.645 176.870 -0.115 0.000 0.980 32 L CA -0.291 54.515 54.840 -0.056 0.000 0.831 32 L CB 1.378 43.333 42.059 -0.174 0.000 1.253 32 L HN 0.624 nan 8.230 nan 0.000 0.406 33 L N 6.421 127.484 121.223 -0.267 0.000 2.313 33 L HA 0.435 4.772 4.340 -0.006 0.000 0.282 33 L C -0.012 176.634 176.870 -0.374 0.000 1.092 33 L CA -0.357 54.272 54.840 -0.351 0.000 0.831 33 L CB 0.697 42.280 42.059 -0.792 0.000 1.159 33 L HN 0.630 nan 8.230 nan 0.000 0.442 34 I N 0.457 121.061 120.570 0.057 0.000 2.530 34 I HA 0.491 4.657 4.170 -0.006 0.000 0.297 34 I C -0.116 176.290 176.117 0.481 0.000 1.011 34 I CA -0.958 60.475 61.300 0.221 0.000 1.107 34 I CB 1.755 39.810 38.000 0.092 0.000 1.285 34 I HN 0.525 nan 8.210 nan 0.000 0.436 35 N N 3.288 122.254 118.700 0.443 0.000 2.374 35 N HA 0.151 4.887 4.740 -0.006 0.000 0.284 35 N C 0.429 176.016 175.510 0.128 0.000 1.280 35 N CA -0.259 52.929 53.050 0.230 0.000 0.963 35 N CB 0.279 38.762 38.487 -0.006 0.000 1.141 35 N HN 0.709 nan 8.380 nan 0.000 0.565 36 E N -1.239 118.998 120.200 0.063 0.000 2.085 36 E HA -0.171 4.175 4.350 -0.006 0.000 0.194 36 E C 1.755 178.371 176.600 0.028 0.000 0.994 36 E CA 2.472 58.894 56.400 0.036 0.000 0.801 36 E CB -0.663 29.045 29.700 0.014 0.000 0.743 36 E HN 0.837 nan 8.360 nan 0.000 0.453 37 E N 1.001 121.215 120.200 0.023 0.000 2.510 37 E HA -0.114 4.232 4.350 -0.006 0.000 0.202 37 E C 0.723 177.339 176.600 0.027 0.000 1.072 37 E CA 0.761 57.172 56.400 0.019 0.000 0.883 37 E CB -1.156 28.552 29.700 0.013 0.000 0.818 37 E HN 0.429 nan 8.360 nan 0.000 0.548 38 N N -1.994 116.732 118.700 0.044 0.000 2.708 38 N HA -0.163 4.573 4.740 -0.006 0.000 0.251 38 N C 0.072 175.605 175.510 0.038 0.000 1.123 38 N CA 1.230 54.306 53.050 0.043 0.000 0.739 38 N CB -1.489 37.009 38.487 0.018 0.000 1.113 38 N HN 0.947 nan 8.380 nan 0.000 0.561 39 E N -0.131 120.106 120.200 0.062 0.000 2.214 39 E HA 0.684 5.031 4.350 -0.006 0.000 0.274 39 E C 0.749 177.415 176.600 0.109 0.000 0.977 39 E CA -0.373 56.057 56.400 0.051 0.000 0.827 39 E CB 0.805 30.533 29.700 0.046 0.000 1.130 39 E HN 0.475 nan 8.360 nan 0.000 0.394 40 G N -0.040 108.770 108.800 0.016 0.000 2.365 40 G HA2 0.399 4.356 3.960 -0.006 0.000 0.249 40 G HA3 0.399 4.356 3.960 -0.006 0.000 0.249 40 G C 0.302 175.272 174.900 0.118 0.000 1.288 40 G CA 0.464 45.551 45.100 -0.022 0.000 0.887 40 G HN 1.106 nan 8.290 nan 0.000 0.524 41 F N -0.803 119.128 119.950 -0.031 0.000 2.834 41 F HA 0.562 5.086 4.527 -0.006 0.000 0.332 41 F C 0.347 176.136 175.800 -0.019 0.000 1.056 41 F CA -1.166 56.823 58.000 -0.019 0.000 1.178 41 F CB 0.291 39.272 39.000 -0.032 0.000 1.037 41 F HN 0.483 nan 8.300 nan 0.000 0.580 42 c N 0.798 119.038 118.600 -0.600 0.000 3.239 42 c HA 0.775 5.341 4.570 -0.006 0.000 0.317 42 c C 0.697 174.614 174.090 -0.288 0.000 1.310 42 c CA -0.587 55.508 56.329 -0.390 0.000 1.371 42 c CB 1.147 43.347 42.510 -0.516 0.000 1.714 42 c HN 0.677 nan 8.230 nan 0.000 0.473 43 G N 0.150 108.883 108.800 -0.111 0.000 2.557 43 G HA2 0.796 4.752 3.960 -0.006 0.000 0.302 43 G HA3 0.796 4.752 3.960 -0.006 0.000 0.302 43 G C -0.258 174.622 174.900 -0.033 0.000 1.311 43 G CA 0.195 45.288 45.100 -0.012 0.000 1.030 43 G HN 1.372 nan 8.290 nan 0.000 0.509 44 G N -2.188 106.637 108.800 0.042 0.000 2.623 44 G HA2 0.554 4.510 3.960 -0.006 0.000 0.290 44 G HA3 0.554 4.510 3.960 -0.006 0.000 0.290 44 G C -1.270 173.704 174.900 0.123 0.000 1.437 44 G CA -0.408 44.728 45.100 0.060 0.000 0.798 44 G HN 0.691 nan 8.290 nan 0.000 0.488 45 T N 0.894 115.534 114.554 0.144 0.000 2.841 45 T HA 0.516 4.863 4.350 -0.006 0.000 0.283 45 T C 0.146 174.952 174.700 0.177 0.000 1.000 45 T CA -0.265 61.947 62.100 0.187 0.000 0.977 45 T CB 1.481 70.453 68.868 0.173 0.000 0.979 45 T HN 0.419 nan 8.240 nan 0.000 0.446 46 I N 3.692 124.382 120.570 0.199 0.000 2.396 46 I HA 0.151 4.317 4.170 -0.006 0.000 0.289 46 I C 0.893 177.113 176.117 0.172 0.000 1.056 46 I CA -0.104 61.304 61.300 0.180 0.000 1.365 46 I CB 0.781 38.885 38.000 0.172 0.000 1.407 46 I HN 0.596 nan 8.210 nan 0.000 0.509 47 L N 5.003 126.340 121.223 0.190 0.000 2.425 47 L HA 0.160 4.496 4.340 -0.006 0.000 0.215 47 L C 0.806 177.799 176.870 0.204 0.000 1.065 47 L CA 0.298 55.244 54.840 0.176 0.000 0.842 47 L CB 0.010 42.181 42.059 0.187 0.000 1.033 47 L HN 0.780 nan 8.230 nan 0.000 0.474 48 S N -1.911 113.962 115.700 0.288 0.000 2.703 48 S HA 0.107 4.573 4.470 -0.006 0.000 0.273 48 S C 0.334 175.135 174.600 0.336 0.000 1.178 48 S CA -0.386 58.026 58.200 0.354 0.000 0.838 48 S CB 1.066 64.483 63.200 0.362 0.000 1.178 48 S HN 0.260 nan 8.310 nan 0.000 0.494 49 E N 0.043 120.351 120.200 0.180 0.000 2.265 49 E HA -0.062 4.284 4.350 -0.006 0.000 0.196 49 E C 0.547 176.857 176.600 -0.484 0.000 0.996 49 E CA 1.203 57.413 56.400 -0.316 0.000 0.832 49 E CB -0.502 28.815 29.700 -0.638 0.000 0.756 49 E HN 0.573 nan 8.360 nan 0.000 0.491 50 F N -0.541 119.357 119.950 -0.087 0.000 2.720 50 F HA 0.283 4.806 4.527 -0.007 0.000 0.301 50 F C -0.013 175.500 175.800 -0.477 0.000 1.103 50 F CA -0.147 57.653 58.000 -0.334 0.000 1.291 50 F CB 0.551 39.235 39.000 -0.527 0.000 1.086 50 F HN -0.139 nan 8.300 nan 0.000 0.592 51 Y N 0.602 121.008 120.300 0.176 0.000 2.361 51 Y HA 0.524 5.070 4.550 -0.007 0.000 0.337 51 Y C -0.384 175.584 175.900 0.113 0.000 0.965 51 Y CA -1.303 56.879 58.100 0.137 0.000 1.091 51 Y CB 1.419 39.955 38.460 0.128 0.000 1.182 51 Y HN -0.345 nan 8.280 nan 0.000 0.450 52 I N 4.525 125.248 120.570 0.256 0.000 2.404 52 I HA 0.276 4.442 4.170 -0.006 0.000 0.293 52 I C -0.659 175.576 176.117 0.195 0.000 0.992 52 I CA -1.141 60.273 61.300 0.189 0.000 1.149 52 I CB 1.500 39.582 38.000 0.136 0.000 1.315 52 I HN 0.448 nan 8.210 nan 0.000 0.446 53 L N 5.679 127.005 121.223 0.172 0.000 2.289 53 L HA 0.659 4.995 4.340 -0.006 0.000 0.285 53 L C 0.140 177.075 176.870 0.108 0.000 1.049 53 L CA 0.677 55.612 54.840 0.158 0.000 0.804 53 L CB 1.401 43.559 42.059 0.166 0.000 1.195 53 L HN 0.787 nan 8.230 nan 0.000 0.428 54 T N 2.958 117.555 114.554 0.072 0.000 2.754 54 T HA 0.806 5.153 4.350 -0.006 0.000 0.296 54 T C -1.262 173.401 174.700 -0.063 0.000 1.205 54 T CA -0.107 61.989 62.100 -0.007 0.000 1.009 54 T CB 1.260 70.092 68.868 -0.059 0.000 1.368 54 T HN 0.818 nan 8.240 nan 0.000 0.509 55 A N 0.711 123.438 122.820 -0.155 0.000 2.327 55 A HA 0.716 5.032 4.320 -0.006 0.000 0.283 55 A C 1.472 178.837 177.584 -0.364 0.000 1.127 55 A CA 0.243 52.148 52.037 -0.220 0.000 0.810 55 A CB 0.277 19.140 19.000 -0.228 0.000 1.066 55 A HN 1.162 nan 8.150 nan 0.000 0.492 56 A N 1.284 123.848 122.820 -0.427 0.000 1.933 56 A HA -0.171 4.145 4.320 -0.006 0.000 0.218 56 A C 1.877 179.021 177.584 -0.732 0.000 1.175 56 A CA 1.861 53.537 52.037 -0.600 0.000 0.628 56 A CB -1.116 17.436 19.000 -0.746 0.000 0.814 56 A HN 1.141 nan 8.150 nan 0.000 0.444 57 H N -1.019 117.536 119.070 -0.858 0.000 2.460 57 H HA -0.180 4.372 4.556 -0.007 0.000 0.297 57 H C 1.875 177.120 175.328 -0.137 0.000 1.103 57 H CA 1.739 57.485 56.048 -0.504 0.000 1.292 57 H CB -0.905 28.438 29.762 -0.699 0.000 1.376 57 H HN 0.420 nan 8.280 nan 0.000 0.531 58 c N 1.123 119.275 118.600 -0.746 0.000 2.419 58 c HA -0.019 4.547 4.570 -0.006 0.000 0.283 58 c C 3.004 176.950 174.090 -0.240 0.000 1.373 58 c CA 0.415 56.497 56.329 -0.412 0.000 1.781 58 c CB -1.112 41.131 42.510 -0.445 0.000 1.886 58 c HN 0.515 nan 8.230 nan 0.000 0.520 59 L N -1.182 119.816 121.223 -0.375 0.000 2.478 59 L HA -0.046 4.290 4.340 -0.006 0.000 0.223 59 L C 0.394 176.972 176.870 -0.486 0.000 1.140 59 L CA 0.786 55.360 54.840 -0.444 0.000 0.842 59 L CB -0.385 41.395 42.059 -0.464 0.000 0.953 59 L HN 0.415 nan 8.230 nan 0.000 0.452 60 Y N 0.700 120.960 120.300 -0.067 0.000 2.832 60 Y HA 0.446 4.996 4.550 0.001 0.000 0.372 60 Y C 1.128 176.998 175.900 -0.050 0.000 1.238 60 Y CA -1.037 57.051 58.100 -0.020 0.000 1.713 60 Y CB -0.747 37.731 38.460 0.029 0.000 1.809 60 Y HN -0.000 nan 8.280 nan 0.000 0.472 61 A N 0.957 123.534 122.820 -0.405 0.000 2.613 61 A HA 0.192 4.508 4.320 -0.006 0.000 0.230 61 A C 1.709 179.251 177.584 -0.070 0.000 1.051 61 A CA 0.771 52.594 52.037 -0.357 0.000 0.754 61 A CB 0.151 18.744 19.000 -0.679 0.000 0.979 61 A HN 0.763 nan 8.150 nan 0.000 0.510 62 K N 0.875 121.261 120.400 -0.025 0.000 2.097 62 K HA 0.144 4.460 4.320 -0.006 0.000 0.205 62 K C 1.214 177.865 176.600 0.085 0.000 1.050 62 K CA 1.931 58.237 56.287 0.033 0.000 0.938 62 K CB -0.151 32.355 32.500 0.011 0.000 0.718 62 K HN 1.154 nan 8.250 nan 0.000 0.442 63 R N -0.969 119.595 120.500 0.107 0.000 2.584 63 R HA 0.659 4.995 4.340 -0.006 0.000 0.276 63 R C -1.862 174.555 176.300 0.195 0.000 1.046 63 R CA -0.523 55.628 56.100 0.084 0.000 0.906 63 R CB 0.558 30.861 30.300 0.006 0.000 1.215 63 R HN 0.865 nan 8.270 nan 0.000 0.449 64 F N 0.010 119.999 119.950 0.065 0.000 2.645 64 F HA 0.794 5.317 4.527 -0.007 0.000 0.310 64 F C -0.701 175.158 175.800 0.097 0.000 1.102 64 F CA -1.117 56.968 58.000 0.142 0.000 0.952 64 F CB 1.616 40.817 39.000 0.336 0.000 1.326 64 F HN 0.497 nan 8.300 nan 0.000 0.456 65 K N 0.905 121.421 120.400 0.193 0.000 2.346 65 K HA 0.820 5.136 4.320 -0.006 0.000 0.238 65 K C -1.725 174.989 176.600 0.190 0.000 1.039 65 K CA -1.368 54.972 56.287 0.089 0.000 0.861 65 K CB 2.762 35.291 32.500 0.049 0.000 1.278 65 K HN 0.500 nan 8.250 nan 0.000 0.460 66 V N 1.703 121.699 119.914 0.138 0.000 2.409 66 V HA 0.355 4.472 4.120 -0.006 0.000 0.291 66 V C -0.362 175.804 176.094 0.120 0.000 1.020 66 V CA -0.779 61.600 62.300 0.132 0.000 0.848 66 V CB 1.338 33.239 31.823 0.130 0.000 0.990 66 V HN 0.575 nan 8.190 nan 0.000 0.430 67 R N 3.485 124.025 120.500 0.067 0.000 2.368 67 R HA 0.793 5.129 4.340 -0.006 0.000 0.302 67 R C -0.857 175.483 176.300 0.067 0.000 1.002 67 R CA -0.312 55.822 56.100 0.056 0.000 0.929 67 R CB 1.773 32.063 30.300 -0.017 0.000 1.073 67 R HN 0.675 nan 8.270 nan 0.000 0.464 68 V N 0.162 120.131 119.914 0.092 0.000 3.040 68 V HA 0.746 4.862 4.120 -0.006 0.000 0.312 68 V C 0.523 176.660 176.094 0.073 0.000 1.115 68 V CA -0.007 62.343 62.300 0.084 0.000 0.998 68 V CB 1.580 33.452 31.823 0.082 0.000 1.042 68 V HN 0.937 nan 8.190 nan 0.000 0.433 69 G N 1.028 109.862 108.800 0.056 0.000 2.155 69 G HA2 -0.221 3.736 3.960 -0.006 0.000 0.257 69 G HA3 -0.221 3.736 3.960 -0.006 0.000 0.257 69 G C -0.099 174.830 174.900 0.049 0.000 0.983 69 G CA 0.618 45.740 45.100 0.037 0.000 0.676 69 G HN 1.193 nan 8.290 nan 0.000 0.528 70 D N -0.661 119.793 120.400 0.089 0.000 2.225 70 D HA 0.592 5.228 4.640 -0.006 0.000 0.248 70 D C 1.473 177.919 176.300 0.244 0.000 1.096 70 D CA -0.638 53.435 54.000 0.122 0.000 0.863 70 D CB 0.570 41.404 40.800 0.056 0.000 1.156 70 D HN 0.263 nan 8.370 nan 0.000 0.450 71 R N 1.972 122.580 120.500 0.180 0.000 2.369 71 R HA 0.135 4.471 4.340 -0.006 0.000 0.210 71 R C 0.018 176.454 176.300 0.227 0.000 0.881 71 R CA -0.215 55.983 56.100 0.163 0.000 1.031 71 R CB 0.483 30.800 30.300 0.027 0.000 1.184 71 R HN 0.271 nan 8.270 nan 0.000 0.581 72 N N 0.727 119.538 118.700 0.185 0.000 2.558 72 N HA 0.008 4.744 4.740 -0.006 0.000 0.285 72 N C 0.034 175.604 175.510 0.099 0.000 1.112 72 N CA -0.079 53.058 53.050 0.146 0.000 0.857 72 N CB 1.815 40.346 38.487 0.074 0.000 1.376 72 N HN -0.027 nan 8.380 nan 0.000 0.526 73 T N -1.067 113.540 114.554 0.089 0.000 3.129 73 T HA 0.054 4.400 4.350 -0.006 0.000 0.251 73 T C 0.925 175.621 174.700 -0.008 0.000 1.117 73 T CA 0.487 62.577 62.100 -0.018 0.000 1.034 73 T CB 0.078 68.871 68.868 -0.124 0.000 0.968 73 T HN 0.254 nan 8.240 nan 0.000 0.526 74 E N 0.204 120.415 120.200 0.019 0.000 2.250 74 E HA 0.312 4.658 4.350 -0.006 0.000 0.192 74 E C 1.181 177.787 176.600 0.010 0.000 0.986 74 E CA 0.922 57.330 56.400 0.014 0.000 0.849 74 E CB 0.054 29.768 29.700 0.023 0.000 0.797 74 E HN 1.001 nan 8.360 nan 0.000 0.482 75 Q N 0.056 119.864 119.800 0.014 0.000 2.372 75 Q HA 0.500 4.836 4.340 -0.006 0.000 0.273 75 Q C -0.922 175.083 176.000 0.009 0.000 1.078 75 Q CA -0.752 55.057 55.803 0.011 0.000 0.806 75 Q CB 1.520 30.266 28.738 0.013 0.000 1.332 75 Q HN 0.185 nan 8.270 nan 0.000 0.435 76 E N 1.075 121.278 120.200 0.004 0.000 2.028 76 E HA 0.477 4.824 4.350 -0.006 0.000 0.266 76 E C 0.311 176.913 176.600 0.003 0.000 0.962 76 E CA 0.203 56.604 56.400 0.002 0.000 0.784 76 E CB 0.935 30.633 29.700 -0.003 0.000 1.114 76 E HN 0.955 nan 8.360 nan 0.000 0.414 77 E N 0.873 121.076 120.200 0.006 0.000 2.304 77 E HA 0.402 4.749 4.350 -0.006 0.000 0.212 77 E C 1.565 178.165 176.600 0.002 0.000 1.185 77 E CA 0.217 56.619 56.400 0.004 0.000 1.326 77 E CB -0.771 28.932 29.700 0.005 0.000 1.283 77 E HN 0.864 nan 8.360 nan 0.000 0.440 78 G N -0.326 108.474 108.800 -0.000 0.000 2.530 78 G HA2 -0.335 3.621 3.960 -0.006 0.000 0.247 78 G HA3 -0.335 3.621 3.960 -0.006 0.000 0.247 78 G C 1.786 176.687 174.900 0.000 0.000 1.067 78 G CA 0.745 45.843 45.100 -0.002 0.000 0.650 78 G HN 1.489 nan 8.290 nan 0.000 0.531 79 G N 0.506 109.309 108.800 0.004 0.000 2.650 79 G HA2 0.364 4.320 3.960 -0.006 0.000 0.214 79 G HA3 0.364 4.320 3.960 -0.006 0.000 0.214 79 G C 0.594 175.505 174.900 0.018 0.000 1.136 79 G CA 1.104 46.210 45.100 0.009 0.000 0.789 79 G HN 0.632 nan 8.290 nan 0.000 0.536 80 E N -0.115 120.094 120.200 0.014 0.000 2.374 80 E HA 0.609 4.956 4.350 -0.006 0.000 0.260 80 E C 0.076 176.686 176.600 0.018 0.000 1.101 80 E CA 0.180 56.593 56.400 0.021 0.000 0.907 80 E CB 1.328 31.033 29.700 0.009 0.000 1.014 80 E HN 0.223 nan 8.360 nan 0.000 0.427 81 A N 1.091 123.935 122.820 0.039 0.000 2.574 81 A HA 0.574 4.891 4.320 -0.006 0.000 0.297 81 A C -1.280 176.319 177.584 0.024 0.000 1.062 81 A CA -0.775 51.262 52.037 -0.001 0.000 0.686 81 A CB 1.279 20.287 19.000 0.014 0.000 1.285 81 A HN 0.320 nan 8.150 nan 0.000 0.403 82 V N 2.914 122.777 119.914 -0.085 0.000 2.547 82 V HA 0.541 4.657 4.120 -0.006 0.000 0.299 82 V C -0.351 175.613 176.094 -0.216 0.000 1.040 82 V CA -0.451 61.823 62.300 -0.044 0.000 0.913 82 V CB 1.538 33.334 31.823 -0.045 0.000 0.992 82 V HN 0.898 nan 8.190 nan 0.000 0.449 83 H N 2.185 121.246 119.070 -0.015 0.000 2.717 83 H HA 0.472 5.024 4.556 -0.007 0.000 0.366 83 H C -0.821 174.490 175.328 -0.029 0.000 1.132 83 H CA -0.627 55.407 56.048 -0.023 0.000 1.180 83 H CB 2.534 32.283 29.762 -0.022 0.000 1.678 83 H HN 0.671 nan 8.280 nan 0.000 0.537 84 E N 1.328 121.554 120.200 0.043 0.000 2.283 84 E HA 0.316 4.662 4.350 -0.006 0.000 0.267 84 E C -0.456 176.132 176.600 -0.020 0.000 1.045 84 E CA -0.837 55.552 56.400 -0.019 0.000 0.884 84 E CB 2.076 31.750 29.700 -0.044 0.000 1.106 84 E HN 0.136 nan 8.360 nan 0.000 0.408 85 V N 2.167 122.017 119.914 -0.106 0.000 2.439 85 V HA 0.037 4.153 4.120 -0.006 0.000 0.282 85 V C 0.973 177.007 176.094 -0.099 0.000 1.039 85 V CA 0.101 62.332 62.300 -0.115 0.000 0.913 85 V CB 1.358 33.020 31.823 -0.268 0.000 0.983 85 V HN 0.827 nan 8.190 nan 0.000 0.460 86 E N 3.570 123.733 120.200 -0.061 0.000 2.175 86 E HA 0.148 4.494 4.350 -0.006 0.000 0.195 86 E C -0.241 176.329 176.600 -0.051 0.000 0.934 86 E CA 0.526 56.891 56.400 -0.058 0.000 0.870 86 E CB 0.947 30.614 29.700 -0.056 0.000 0.838 86 E HN 0.510 nan 8.360 nan 0.000 0.474 87 V N 1.952 121.847 119.914 -0.033 0.000 2.638 87 V HA 0.325 4.441 4.120 -0.006 0.000 0.306 87 V C -0.620 175.494 176.094 0.033 0.000 1.052 87 V CA -0.934 61.363 62.300 -0.005 0.000 0.885 87 V CB 1.881 33.706 31.823 0.003 0.000 0.999 87 V HN -0.022 nan 8.190 nan 0.000 0.424 88 V N 5.673 125.613 119.914 0.043 0.000 2.435 88 V HA 0.550 4.666 4.120 -0.006 0.000 0.290 88 V C -0.237 175.908 176.094 0.085 0.000 1.030 88 V CA -0.399 61.953 62.300 0.086 0.000 0.881 88 V CB 1.740 33.620 31.823 0.096 0.000 0.983 88 V HN 0.705 nan 8.190 nan 0.000 0.445 89 I N 3.815 124.455 120.570 0.117 0.000 2.466 89 I HA 0.294 4.460 4.170 -0.006 0.000 0.279 89 I C -0.089 176.172 176.117 0.240 0.000 1.033 89 I CA -0.511 60.867 61.300 0.130 0.000 1.123 89 I CB 1.678 39.708 38.000 0.049 0.000 1.237 89 I HN 0.516 nan 8.210 nan 0.000 0.460 90 K N 5.304 125.827 120.400 0.205 0.000 2.098 90 K HA 0.265 4.581 4.320 -0.006 0.000 0.261 90 K C -0.142 176.642 176.600 0.307 0.000 0.987 90 K CA -0.426 55.976 56.287 0.192 0.000 0.916 90 K CB 1.097 33.651 32.500 0.091 0.000 1.039 90 K HN 0.520 nan 8.250 nan 0.000 0.455 91 H N 1.828 120.957 119.070 0.098 0.000 2.886 91 H HA -0.019 4.532 4.556 -0.007 0.000 0.329 91 H C 1.639 176.999 175.328 0.053 0.000 1.044 91 H CA 1.458 57.482 56.048 -0.040 0.000 1.456 91 H CB 0.535 30.026 29.762 -0.452 0.000 1.464 91 H HN 0.836 nan 8.280 nan 0.000 0.573 92 N N 4.175 122.854 118.700 -0.034 0.000 2.334 92 N HA -0.141 4.596 4.740 -0.006 0.000 0.187 92 N C 1.111 176.671 175.510 0.085 0.000 1.016 92 N CA 1.406 54.486 53.050 0.051 0.000 0.879 92 N CB -0.191 38.291 38.487 -0.009 0.000 0.965 92 N HN 0.701 nan 8.380 nan 0.000 0.438 93 R N -1.646 118.935 120.500 0.135 0.000 2.468 93 R HA 0.302 4.638 4.340 -0.006 0.000 0.280 93 R C -0.182 176.081 176.300 -0.063 0.000 0.963 93 R CA -0.643 55.327 56.100 -0.217 0.000 1.083 93 R CB -0.207 29.507 30.300 -0.976 0.000 1.200 93 R HN 0.443 nan 8.270 nan 0.000 0.541 94 F N 1.923 121.901 119.950 0.047 0.000 2.563 94 F HA 0.053 4.578 4.527 -0.003 0.000 0.363 94 F C 0.254 176.107 175.800 0.088 0.000 1.123 94 F CA 0.554 58.623 58.000 0.115 0.000 1.307 94 F CB 0.927 39.988 39.000 0.102 0.000 1.115 94 F HN -0.231 nan 8.300 nan 0.000 0.592 95 T N 4.776 118.661 114.554 -1.115 0.000 3.011 95 T HA 0.442 4.788 4.350 -0.006 0.000 0.303 95 T C 0.482 174.514 174.700 -1.114 0.000 0.997 95 T CA -0.143 61.415 62.100 -0.903 0.000 1.007 95 T CB 1.234 69.911 68.868 -0.318 0.000 1.017 95 T HN 0.955 nan 8.240 nan 0.000 0.443 96 K N 2.060 121.965 120.400 -0.824 0.000 2.360 96 K HA -0.036 4.280 4.320 -0.006 0.000 0.201 96 K C 1.851 178.392 176.600 -0.098 0.000 1.046 96 K CA 2.211 58.298 56.287 -0.333 0.000 0.940 96 K CB -0.786 31.606 32.500 -0.180 0.000 0.748 96 K HN 0.753 nan 8.250 nan 0.000 0.465 97 E N -0.434 119.650 120.200 -0.193 0.000 2.140 97 E HA -0.063 4.284 4.350 -0.006 0.000 0.191 97 E C 2.186 178.671 176.600 -0.192 0.000 0.973 97 E CA 1.259 57.567 56.400 -0.154 0.000 0.829 97 E CB 0.132 29.759 29.700 -0.121 0.000 0.781 97 E HN 0.995 nan 8.360 nan 0.000 0.466 98 T N -4.232 110.223 114.554 -0.165 0.000 3.004 98 T HA 0.104 4.450 4.350 -0.006 0.000 0.266 98 T C 0.254 174.878 174.700 -0.126 0.000 0.986 98 T CA -0.183 61.810 62.100 -0.179 0.000 0.902 98 T CB -0.138 68.692 68.868 -0.063 0.000 1.118 98 T HN 0.114 nan 8.240 nan 0.000 0.522 99 Y N 1.481 121.602 120.300 -0.300 0.000 3.721 99 Y HA -0.130 4.414 4.550 -0.010 0.000 0.218 99 Y C 0.288 176.244 175.900 0.093 0.000 1.188 99 Y CA -0.085 57.983 58.100 -0.053 0.000 1.607 99 Y CB -2.535 35.869 38.460 -0.092 0.000 1.496 99 Y HN 0.439 nan 8.280 nan 0.000 0.626 100 D N -0.447 120.030 120.400 0.128 0.000 2.341 100 D HA 0.349 4.986 4.640 -0.006 0.000 0.245 100 D C 0.460 176.916 176.300 0.261 0.000 1.106 100 D CA 0.108 54.173 54.000 0.109 0.000 0.905 100 D CB 0.129 40.976 40.800 0.078 0.000 1.202 100 D HN 0.067 nan 8.370 nan 0.000 0.426 101 F N 0.323 120.322 119.950 0.082 0.000 3.039 101 F HA -0.236 4.286 4.527 -0.008 0.000 0.287 101 F C 0.344 176.110 175.800 -0.056 0.000 0.956 101 F CA 0.221 58.142 58.000 -0.131 0.000 0.971 101 F CB -1.377 37.431 39.000 -0.320 0.000 0.943 101 F HN 0.305 nan 8.300 nan 0.000 0.766 102 D N 2.232 122.702 120.400 0.117 0.000 2.483 102 D HA 0.544 5.180 4.640 -0.006 0.000 0.220 102 D C -0.143 176.067 176.300 -0.149 0.000 1.173 102 D CA 0.224 54.257 54.000 0.054 0.000 0.964 102 D CB 0.196 41.118 40.800 0.205 0.000 1.046 102 D HN 0.437 nan 8.370 nan 0.000 0.517 103 I N 1.409 121.822 120.570 -0.261 0.000 2.715 103 I HA 0.566 4.732 4.170 -0.006 0.000 0.288 103 I C -1.999 174.031 176.117 -0.147 0.000 1.371 103 I CA -0.426 60.713 61.300 -0.268 0.000 1.056 103 I CB 1.422 39.080 38.000 -0.571 0.000 1.339 103 I HN 0.296 nan 8.210 nan 0.000 0.425 104 A N 6.486 129.312 122.820 0.010 0.000 2.475 104 A HA 0.841 5.157 4.320 -0.006 0.000 0.301 104 A C -1.727 176.001 177.584 0.240 0.000 1.059 104 A CA -0.539 51.596 52.037 0.162 0.000 0.710 104 A CB 2.055 21.072 19.000 0.029 0.000 1.288 104 A HN 0.410 nan 8.150 nan 0.000 0.408 105 V N 2.397 122.493 119.914 0.302 0.000 2.435 105 V HA 0.468 4.584 4.120 -0.006 0.000 0.290 105 V C -0.395 175.827 176.094 0.214 0.000 1.030 105 V CA -0.297 62.142 62.300 0.231 0.000 0.881 105 V CB 1.231 33.136 31.823 0.136 0.000 0.983 105 V HN 0.711 nan 8.190 nan 0.000 0.445 106 L N 5.027 126.387 121.223 0.228 0.000 2.307 106 L HA 0.689 5.025 4.340 -0.006 0.000 0.284 106 L C -0.042 176.931 176.870 0.172 0.000 1.023 106 L CA -0.619 54.334 54.840 0.189 0.000 0.810 106 L CB 1.513 43.681 42.059 0.182 0.000 1.231 106 L HN 0.628 nan 8.230 nan 0.000 0.423 107 R N 3.636 124.176 120.500 0.067 0.000 2.295 107 R HA 0.601 4.938 4.340 -0.006 0.000 0.324 107 R C -1.194 175.055 176.300 -0.085 0.000 0.968 107 R CA -0.508 55.498 56.100 -0.157 0.000 0.837 107 R CB 0.966 31.126 30.300 -0.235 0.000 1.133 107 R HN 0.623 nan 8.270 nan 0.000 0.450 108 L N 5.259 126.452 121.223 -0.049 0.000 2.397 108 L HA 0.192 4.528 4.340 -0.006 0.000 0.271 108 L C 1.284 178.223 176.870 0.115 0.000 1.148 108 L CA -0.319 54.548 54.840 0.046 0.000 0.825 108 L CB 1.171 43.245 42.059 0.025 0.000 1.117 108 L HN 0.783 nan 8.230 nan 0.000 0.456 109 K N 0.674 121.122 120.400 0.080 0.000 2.097 109 K HA -0.082 4.235 4.320 -0.006 0.000 0.206 109 K C 0.625 177.329 176.600 0.174 0.000 1.049 109 K CA 1.378 57.710 56.287 0.076 0.000 0.933 109 K CB -0.117 32.399 32.500 0.027 0.000 0.717 109 K HN 0.799 nan 8.250 nan 0.000 0.442 110 T N -0.197 114.477 114.554 0.199 0.000 2.887 110 T HA 0.364 4.711 4.350 -0.006 0.000 0.288 110 T C -2.947 171.788 174.700 0.059 0.000 1.021 110 T CA -2.510 59.700 62.100 0.183 0.000 1.000 110 T CB 2.378 71.304 68.868 0.096 0.000 1.034 110 T HN -0.200 nan 8.240 nan 0.000 0.467 111 P HA 0.325 nan 4.420 nan 0.000 0.275 111 P C -0.136 176.912 177.300 -0.420 0.000 1.227 111 P CA -0.548 62.088 63.100 -0.774 0.000 0.781 111 P CB 0.502 31.644 31.700 -0.929 0.000 0.906 112 I N 1.810 122.033 120.570 -0.578 0.000 2.618 112 I HA 0.016 4.182 4.170 -0.006 0.000 0.284 112 I C 0.952 176.770 176.117 -0.498 0.000 1.146 112 I CA 0.690 61.703 61.300 -0.478 0.000 1.425 112 I CB 0.028 37.805 38.000 -0.371 0.000 1.383 112 I HN 0.205 nan 8.210 nan 0.000 0.562 113 T N 7.238 121.647 114.554 -0.242 0.000 2.727 113 T HA 0.347 4.693 4.350 -0.006 0.000 0.298 113 T C -0.141 174.498 174.700 -0.100 0.000 0.942 113 T CA -0.346 61.614 62.100 -0.235 0.000 0.997 113 T CB -0.149 68.670 68.868 -0.082 0.000 0.917 113 T HN 0.080 nan 8.240 nan 0.000 0.487 114 F N 4.529 124.457 119.950 -0.036 0.000 2.459 114 F HA 0.594 5.117 4.527 -0.007 0.000 0.346 114 F C 1.312 177.101 175.800 -0.018 0.000 1.128 114 F CA -0.888 57.096 58.000 -0.025 0.000 1.268 114 F CB 0.428 39.417 39.000 -0.018 0.000 1.161 114 F HN 0.558 nan 8.300 nan 0.000 0.583 115 R N 1.070 121.679 120.500 0.183 0.000 2.888 115 R HA 0.398 4.735 4.340 -0.006 0.000 0.277 115 R C -1.406 174.918 176.300 0.040 0.000 0.981 115 R CA -1.184 54.966 56.100 0.084 0.000 0.841 115 R CB 0.576 30.910 30.300 0.058 0.000 1.405 115 R HN 0.452 nan 8.270 nan 0.000 0.472 116 M N 2.678 122.284 119.600 0.011 0.000 2.290 116 M HA 0.100 4.576 4.480 -0.006 0.000 0.356 116 M C -0.103 176.175 176.300 -0.036 0.000 1.448 116 M CA 1.240 56.528 55.300 -0.020 0.000 0.993 116 M CB -0.467 32.122 32.600 -0.018 0.000 1.934 116 M HN 0.735 nan 8.290 nan 0.000 0.461 117 N N 1.532 120.182 118.700 -0.084 0.000 2.936 117 N HA -0.148 4.588 4.740 -0.006 0.000 0.236 117 N C -1.218 174.235 175.510 -0.095 0.000 0.930 117 N CA 1.152 54.132 53.050 -0.117 0.000 0.966 117 N CB -1.402 37.039 38.487 -0.078 0.000 1.090 117 N HN 0.485 nan 8.380 nan 0.000 0.592 118 V N 0.012 119.903 119.914 -0.038 0.000 2.447 118 V HA 0.894 5.010 4.120 -0.006 0.000 0.292 118 V C 0.049 176.146 176.094 0.005 0.000 1.021 118 V CA -0.227 62.088 62.300 0.025 0.000 0.850 118 V CB 1.669 33.568 31.823 0.125 0.000 1.005 118 V HN 0.398 nan 8.190 nan 0.000 0.426 119 A N 6.544 129.291 122.820 -0.123 0.000 2.599 119 A HA 0.961 5.277 4.320 -0.006 0.000 0.294 119 A C -3.342 174.095 177.584 -0.246 0.000 1.055 119 A CA -1.223 50.567 52.037 -0.413 0.000 0.683 119 A CB 2.182 21.035 19.000 -0.245 0.000 1.278 119 A HN 0.512 nan 8.150 nan 0.000 0.412 120 P HA 0.545 nan 4.420 nan 0.000 0.279 120 P C -0.167 177.163 177.300 0.051 0.000 1.252 120 P CA -0.077 62.972 63.100 -0.084 0.000 0.811 120 P CB 1.183 32.806 31.700 -0.129 0.000 1.035 121 A N 1.191 124.023 122.820 0.018 0.000 2.286 121 A HA 0.430 4.746 4.320 -0.006 0.000 0.286 121 A C -0.002 177.474 177.584 -0.180 0.000 1.097 121 A CA -0.349 51.525 52.037 -0.272 0.000 0.821 121 A CB -0.073 18.630 19.000 -0.495 0.000 1.076 121 A HN 0.619 nan 8.150 nan 0.000 0.490 122 C N 1.154 120.285 119.300 -0.281 0.000 2.463 122 C HA 0.500 4.956 4.460 -0.006 0.000 0.380 122 C C 0.991 176.018 174.990 0.062 0.000 1.264 122 C CA -0.449 58.472 59.018 -0.160 0.000 2.161 122 C CB -0.753 26.741 27.740 -0.410 0.000 2.515 122 C HN 0.750 nan 8.230 nan 0.000 0.565 123 L N 1.620 122.932 121.223 0.148 0.000 2.600 123 L HA 0.418 4.754 4.340 -0.006 0.000 0.221 123 L C 0.684 177.752 176.870 0.329 0.000 1.197 123 L CA -0.130 54.843 54.840 0.222 0.000 0.838 123 L CB 0.149 42.300 42.059 0.153 0.000 1.474 123 L HN 0.617 nan 8.230 nan 0.000 0.514 124 E N 0.316 120.573 120.200 0.096 0.000 2.183 124 E HA 0.160 4.506 4.350 -0.006 0.000 0.271 124 E C 0.362 177.017 176.600 0.091 0.000 0.919 124 E CA -0.484 55.958 56.400 0.070 0.000 0.781 124 E CB 1.816 31.523 29.700 0.012 0.000 1.140 124 E HN 0.428 nan 8.360 nan 0.000 0.402 125 R N 3.054 123.589 120.500 0.058 0.000 2.122 125 R HA -0.223 4.113 4.340 -0.006 0.000 0.236 125 R C 0.871 177.170 176.300 -0.002 0.000 1.129 125 R CA 2.572 58.687 56.100 0.025 0.000 0.925 125 R CB -0.036 30.273 30.300 0.015 0.000 0.850 125 R HN 0.528 nan 8.270 nan 0.000 0.431 126 D N -0.856 119.551 120.400 0.012 0.000 2.097 126 D HA -0.177 4.459 4.640 -0.006 0.000 0.197 126 D C 1.445 177.732 176.300 -0.021 0.000 0.984 126 D CA 1.058 55.048 54.000 -0.016 0.000 0.826 126 D CB -0.606 40.193 40.800 -0.002 0.000 0.973 126 D HN 0.365 nan 8.370 nan 0.000 0.460 127 W N 2.133 123.330 121.300 -0.172 0.000 2.304 127 W HA -0.270 4.387 4.660 -0.006 0.000 0.315 127 W C 2.387 178.731 176.519 -0.292 0.000 1.233 127 W CA 2.743 59.944 57.345 -0.240 0.000 1.261 127 W CB -0.464 28.833 29.460 -0.272 0.000 1.150 127 W HN -0.015 nan 8.180 nan 0.000 0.494 128 A N -0.084 122.631 122.820 -0.175 0.000 1.902 128 A HA -0.236 4.080 4.320 -0.006 0.000 0.217 128 A C 1.874 179.199 177.584 -0.431 0.000 1.181 128 A CA 1.957 53.766 52.037 -0.380 0.000 0.623 128 A CB -0.885 18.036 19.000 -0.131 0.000 0.818 128 A HN 0.489 nan 8.150 nan 0.000 0.443 129 E N -0.567 119.451 120.200 -0.304 0.000 2.072 129 E HA -0.093 4.254 4.350 -0.006 0.000 0.191 129 E C 1.470 177.857 176.600 -0.355 0.000 0.985 129 E CA 1.034 57.253 56.400 -0.302 0.000 0.801 129 E CB -0.164 29.414 29.700 -0.204 0.000 0.750 129 E HN 0.439 nan 8.360 nan 0.000 0.452 130 S N 0.146 115.632 115.700 -0.355 0.000 2.954 130 S HA 0.010 4.477 4.470 -0.006 0.000 0.234 130 S C 0.863 175.182 174.600 -0.469 0.000 0.978 130 S CA 0.055 58.044 58.200 -0.352 0.000 1.045 130 S CB -0.530 62.498 63.200 -0.288 0.000 0.807 130 S HN 0.262 nan 8.310 nan 0.000 0.508 131 M N -0.622 118.596 119.600 -0.636 0.000 2.785 131 M HA -0.267 4.210 4.480 -0.006 0.000 0.151 131 M C 1.129 176.803 176.300 -1.042 0.000 0.687 131 M CA 1.680 56.331 55.300 -1.081 0.000 0.550 131 M CB -2.608 29.495 32.600 -0.829 0.000 2.023 131 M HN 0.592 nan 8.290 nan 0.000 0.337 132 T N -3.561 110.618 114.554 -0.625 0.000 3.054 132 T HA 0.210 4.556 4.350 -0.006 0.000 0.255 132 T C 0.763 175.301 174.700 -0.270 0.000 1.035 132 T CA -0.343 61.510 62.100 -0.412 0.000 0.941 132 T CB 0.431 69.114 68.868 -0.308 0.000 1.026 132 T HN 0.318 nan 8.240 nan 0.000 0.533 133 Q N 1.034 120.693 119.800 -0.235 0.000 2.526 133 Q HA 0.389 4.725 4.340 -0.006 0.000 0.207 133 Q C 1.766 177.812 176.000 0.077 0.000 1.078 133 Q CA 0.348 56.130 55.803 -0.034 0.000 1.041 133 Q CB 0.430 29.202 28.738 0.057 0.000 1.228 133 Q HN 0.469 nan 8.270 nan 0.000 0.603 134 K N 0.261 120.722 120.400 0.102 0.000 2.044 134 K HA -0.010 4.306 4.320 -0.006 0.000 0.204 134 K C 1.263 177.972 176.600 0.181 0.000 1.049 134 K CA 1.860 58.216 56.287 0.115 0.000 0.945 134 K CB -0.538 31.996 32.500 0.056 0.000 0.724 134 K HN 0.810 nan 8.250 nan 0.000 0.440 135 T N -4.060 110.574 114.554 0.133 0.000 2.906 135 T HA 0.658 5.004 4.350 -0.006 0.000 0.295 135 T C 0.356 175.018 174.700 -0.062 0.000 1.075 135 T CA -0.202 61.899 62.100 0.002 0.000 1.005 135 T CB 1.872 70.732 68.868 -0.013 0.000 1.136 135 T HN 0.538 nan 8.240 nan 0.000 0.498 136 G N 0.058 108.688 108.800 -0.283 0.000 3.211 136 G HA2 0.761 4.718 3.960 -0.006 0.000 0.262 136 G HA3 0.761 4.718 3.960 -0.006 0.000 0.262 136 G C -1.474 173.209 174.900 -0.362 0.000 1.352 136 G CA -1.154 43.726 45.100 -0.366 0.000 1.004 136 G HN 0.874 nan 8.290 nan 0.000 0.559 137 I N -0.037 120.291 120.570 -0.403 0.000 2.533 137 I HA 0.483 4.649 4.170 -0.006 0.000 0.290 137 I C -0.664 175.341 176.117 -0.185 0.000 1.056 137 I CA -0.954 60.243 61.300 -0.171 0.000 1.057 137 I CB 2.219 40.239 38.000 0.033 0.000 1.240 137 I HN 0.314 nan 8.210 nan 0.000 0.423 138 V N 5.758 125.634 119.914 -0.063 0.000 2.815 138 V HA 0.863 4.979 4.120 -0.006 0.000 0.314 138 V C -0.517 175.617 176.094 0.066 0.000 1.064 138 V CA -0.028 62.305 62.300 0.056 0.000 0.952 138 V CB 2.229 34.156 31.823 0.173 0.000 1.020 138 V HN 0.879 nan 8.190 nan 0.000 0.439 139 S N 3.540 119.290 115.700 0.084 0.000 2.556 139 S HA 1.023 5.489 4.470 -0.006 0.000 0.271 139 S C -0.446 174.153 174.600 -0.002 0.000 1.135 139 S CA -0.089 58.119 58.200 0.013 0.000 0.858 139 S CB 1.715 64.906 63.200 -0.014 0.000 1.114 139 S HN 2.036 nan 8.310 nan 0.000 0.468 140 G N -0.088 108.650 108.800 -0.105 0.000 2.349 140 G HA2 0.489 4.446 3.960 -0.006 0.000 0.294 140 G HA3 0.489 4.446 3.960 -0.006 0.000 0.294 140 G C -1.367 173.400 174.900 -0.222 0.000 1.380 140 G CA -0.802 44.243 45.100 -0.091 0.000 0.811 140 G HN 0.584 nan 8.290 nan 0.000 0.519 141 F N 1.339 121.293 119.950 0.007 0.000 2.708 141 F HA 0.426 4.949 4.527 -0.007 0.000 0.300 141 F C 1.646 177.452 175.800 0.009 0.000 1.118 141 F CA 0.163 58.165 58.000 0.004 0.000 1.307 141 F CB 0.951 39.949 39.000 -0.004 0.000 0.986 141 F HN 0.657 nan 8.300 nan 0.000 0.522 142 G N 0.275 109.169 108.800 0.155 0.000 2.516 142 G HA2 0.316 4.272 3.960 -0.006 0.000 0.276 142 G HA3 0.316 4.272 3.960 -0.006 0.000 0.276 142 G C -0.097 174.845 174.900 0.070 0.000 1.390 142 G CA -0.762 44.403 45.100 0.109 0.000 1.050 142 G HN 0.114 nan 8.290 nan 0.000 0.519 143 R N -1.089 119.436 120.500 0.040 0.000 2.679 143 R HA 0.215 4.551 4.340 -0.006 0.000 0.268 143 R C 1.648 177.948 176.300 -0.001 0.000 1.044 143 R CA 0.728 56.823 56.100 -0.007 0.000 1.105 143 R CB 0.538 30.813 30.300 -0.042 0.000 0.989 143 R HN 0.624 nan 8.270 nan 0.000 0.447 144 T N -1.216 113.323 114.554 -0.025 0.000 3.057 144 T HA 0.044 4.390 4.350 -0.006 0.000 0.254 144 T C 0.174 174.954 174.700 0.133 0.000 1.094 144 T CA 0.384 62.513 62.100 0.048 0.000 1.088 144 T CB -0.318 68.599 68.868 0.083 0.000 0.934 144 T HN 0.858 nan 8.240 nan 0.000 0.497 148 K N 0.533 121.001 120.400 0.112 0.000 2.404 148 K HA 0.350 4.666 4.320 -0.006 0.000 0.194 148 K C 0.532 177.044 176.600 -0.147 0.000 1.023 148 K CA 0.476 56.801 56.287 0.063 0.000 1.094 148 K CB 0.779 33.391 32.500 0.187 0.000 0.841 148 K HN 0.335 nan 8.250 nan 0.000 0.523 149 G N 0.548 108.938 108.800 -0.684 0.000 2.510 149 G HA2 0.515 4.471 3.960 -0.006 0.000 0.280 149 G HA3 0.515 4.471 3.960 -0.006 0.000 0.280 149 G C 0.101 174.807 174.900 -0.323 0.000 1.386 149 G CA -0.229 44.303 45.100 -0.948 0.000 1.047 149 G HN 0.550 nan 8.290 nan 0.000 0.527 150 R N -0.864 119.516 120.500 -0.199 0.000 2.596 150 R HA 0.534 4.870 4.340 -0.006 0.000 0.267 150 R C 0.536 176.812 176.300 -0.040 0.000 1.026 150 R CA -0.636 55.422 56.100 -0.070 0.000 1.087 150 R CB -0.229 30.060 30.300 -0.017 0.000 1.132 150 R HN 0.735 nan 8.270 nan 0.000 0.531 151 Q N 0.719 120.523 119.800 0.007 0.000 2.395 151 Q HA 0.133 4.469 4.340 -0.006 0.000 0.271 151 Q C -0.009 176.031 176.000 0.066 0.000 1.026 151 Q CA 0.103 55.935 55.803 0.048 0.000 0.900 151 Q CB 0.924 29.703 28.738 0.070 0.000 1.266 151 Q HN 0.691 nan 8.270 nan 0.000 0.430 152 S N 0.399 116.159 115.700 0.101 0.000 2.564 152 S HA 0.064 4.530 4.470 -0.006 0.000 0.278 152 S C 1.171 175.880 174.600 0.182 0.000 1.333 152 S CA -0.009 58.259 58.200 0.113 0.000 1.048 152 S CB 0.607 63.861 63.200 0.090 0.000 0.900 152 S HN 0.704 nan 8.310 nan 0.000 0.505 153 T N 2.395 117.035 114.554 0.145 0.000 3.057 153 T HA 0.253 4.599 4.350 -0.006 0.000 0.254 153 T C 0.585 175.425 174.700 0.233 0.000 1.094 153 T CA -0.005 62.195 62.100 0.166 0.000 1.088 153 T CB 0.027 68.950 68.868 0.091 0.000 0.934 153 T HN 0.436 nan 8.240 nan 0.000 0.497 154 R N 1.362 121.959 120.500 0.161 0.000 2.346 154 R HA 0.449 4.786 4.340 -0.006 0.000 0.311 154 R C -0.636 175.610 176.300 -0.089 0.000 0.983 154 R CA -1.002 55.147 56.100 0.082 0.000 0.880 154 R CB 1.530 31.840 30.300 0.017 0.000 1.100 154 R HN 0.255 nan 8.270 nan 0.000 0.453 155 L N 3.327 124.344 121.223 -0.343 0.000 2.513 155 L HA 0.054 4.390 4.340 -0.006 0.000 0.272 155 L C -0.293 176.324 176.870 -0.421 0.000 1.187 155 L CA 1.076 55.394 54.840 -0.869 0.000 0.895 155 L CB 0.075 41.636 42.059 -0.830 0.000 1.147 155 L HN 0.437 nan 8.230 nan 0.000 0.483 156 K N 6.285 126.466 120.400 -0.366 0.000 2.340 156 K HA 0.684 5.000 4.320 -0.006 0.000 0.244 156 K C -0.678 175.835 176.600 -0.145 0.000 0.973 156 K CA -0.803 55.373 56.287 -0.185 0.000 0.828 156 K CB 2.094 34.531 32.500 -0.106 0.000 1.226 156 K HN 0.768 nan 8.250 nan 0.000 0.437 157 M N 0.757 120.304 119.600 -0.088 0.000 2.662 157 M HA 0.712 5.188 4.480 -0.006 0.000 0.310 157 M C -1.653 174.638 176.300 -0.016 0.000 1.204 157 M CA -1.149 54.123 55.300 -0.046 0.000 0.891 157 M CB 1.896 34.470 32.600 -0.045 0.000 1.732 157 M HN 0.510 nan 8.290 nan 0.000 0.467 158 L N 0.996 122.220 121.223 0.002 0.000 2.526 158 L HA 0.500 4.836 4.340 -0.006 0.000 0.263 158 L C -1.423 175.448 176.870 0.002 0.000 0.943 158 L CA 0.003 54.849 54.840 0.010 0.000 0.859 158 L CB 2.634 44.709 42.059 0.027 0.000 1.313 158 L HN 0.895 nan 8.230 nan 0.000 0.406 159 E N 3.541 123.742 120.200 0.001 0.000 2.290 159 E HA 0.485 4.832 4.350 -0.006 0.000 0.277 159 E C -0.887 175.703 176.600 -0.016 0.000 1.035 159 E CA -0.289 56.101 56.400 -0.016 0.000 0.873 159 E CB 1.502 31.201 29.700 -0.002 0.000 1.029 159 E HN 0.516 nan 8.360 nan 0.000 0.419 160 V N 1.440 121.322 119.914 -0.054 0.000 2.531 160 V HA 0.494 4.610 4.120 -0.006 0.000 0.301 160 V C -2.691 173.356 176.094 -0.079 0.000 1.034 160 V CA -3.050 59.232 62.300 -0.031 0.000 0.865 160 V CB 1.451 33.279 31.823 0.008 0.000 0.995 160 V HN 0.437 nan 8.190 nan 0.000 0.424 161 P HA 0.313 nan 4.420 nan 0.000 0.276 161 P C -0.869 176.404 177.300 -0.045 0.000 1.230 161 P CA 0.011 63.100 63.100 -0.018 0.000 0.776 161 P CB 0.145 31.862 31.700 0.027 0.000 0.888 162 Y N 0.901 121.213 120.300 0.019 0.000 2.702 162 Y HA 0.105 4.651 4.550 -0.007 0.000 0.336 162 Y C 0.924 176.786 175.900 -0.064 0.000 1.235 162 Y CA 0.691 58.786 58.100 -0.008 0.000 1.492 162 Y CB 0.115 38.533 38.460 -0.070 0.000 1.308 162 Y HN 0.073 nan 8.280 nan 0.000 0.589 163 V N 3.514 123.464 119.914 0.061 0.000 2.417 163 V HA 0.091 4.207 4.120 -0.006 0.000 0.291 163 V C -0.327 175.726 176.094 -0.069 0.000 1.024 163 V CA -1.449 60.774 62.300 -0.129 0.000 0.861 163 V CB 1.571 33.114 31.823 -0.467 0.000 0.985 163 V HN 0.772 nan 8.190 nan 0.000 0.436 164 D N 2.950 123.306 120.400 -0.074 0.000 2.877 164 D HA -0.145 4.492 4.640 -0.006 0.000 0.220 164 D C 1.368 177.639 176.300 -0.049 0.000 1.089 164 D CA 0.727 54.694 54.000 -0.055 0.000 0.811 164 D CB 0.607 41.382 40.800 -0.042 0.000 1.162 164 D HN 0.569 nan 8.370 nan 0.000 0.513 165 R N 2.415 122.900 120.500 -0.026 0.000 2.096 165 R HA -0.187 4.150 4.340 -0.006 0.000 0.235 165 R C 1.819 178.124 176.300 0.007 0.000 1.127 165 R CA 1.795 57.894 56.100 -0.003 0.000 0.968 165 R CB -0.122 30.174 30.300 -0.006 0.000 0.861 165 R HN 0.480 nan 8.270 nan 0.000 0.440 166 N N -0.428 118.274 118.700 0.003 0.000 2.106 166 N HA -0.090 4.647 4.740 -0.006 0.000 0.188 166 N C 1.928 177.458 175.510 0.033 0.000 1.029 166 N CA 1.233 54.293 53.050 0.017 0.000 0.848 166 N CB -0.354 38.139 38.487 0.010 0.000 1.007 166 N HN 0.306 nan 8.380 nan 0.000 0.423 167 S N -0.065 115.651 115.700 0.027 0.000 2.365 167 S HA -0.218 4.248 4.470 -0.006 0.000 0.225 167 S C 2.290 176.960 174.600 0.117 0.000 1.039 167 S CA 1.320 59.559 58.200 0.065 0.000 1.033 167 S CB -0.836 62.388 63.200 0.041 0.000 0.887 167 S HN 0.707 nan 8.310 nan 0.000 0.447 168 c N 2.205 120.836 118.600 0.052 0.000 2.413 168 c HA -0.100 4.466 4.570 -0.006 0.000 0.276 168 c C 2.511 176.682 174.090 0.136 0.000 1.236 168 c CA 1.042 57.433 56.329 0.103 0.000 1.735 168 c CB -1.172 41.347 42.510 0.015 0.000 2.031 168 c HN 0.568 nan 8.230 nan 0.000 0.474 169 K N 0.202 120.657 120.400 0.092 0.000 2.097 169 K HA -0.097 4.219 4.320 -0.006 0.000 0.206 169 K C 1.852 178.506 176.600 0.089 0.000 1.049 169 K CA 1.257 57.599 56.287 0.092 0.000 0.933 169 K CB -0.364 32.177 32.500 0.068 0.000 0.717 169 K HN 0.500 nan 8.250 nan 0.000 0.442 170 L N 1.424 122.696 121.223 0.082 0.000 2.131 170 L HA -0.188 4.148 4.340 -0.006 0.000 0.210 170 L C 2.603 179.520 176.870 0.077 0.000 1.092 170 L CA 1.385 56.266 54.840 0.069 0.000 0.759 170 L CB -0.471 41.626 42.059 0.063 0.000 0.903 170 L HN 0.283 nan 8.230 nan 0.000 0.435 171 S N -2.295 113.477 115.700 0.121 0.000 2.470 171 S HA -0.029 4.438 4.470 -0.006 0.000 0.225 171 S C 1.100 175.749 174.600 0.080 0.000 1.006 171 S CA 0.164 58.423 58.200 0.099 0.000 0.934 171 S CB -0.056 63.248 63.200 0.173 0.000 0.778 171 S HN 0.280 nan 8.310 nan 0.000 0.517 172 S N 0.390 116.161 115.700 0.117 0.000 2.508 172 S HA 0.485 4.951 4.470 -0.006 0.000 0.284 172 S C 0.830 175.495 174.600 0.109 0.000 1.192 172 S CA -0.575 57.727 58.200 0.170 0.000 1.070 172 S CB 1.399 64.746 63.200 0.245 0.000 1.004 172 S HN 0.284 nan 8.310 nan 0.000 0.493 173 S N 3.272 119.010 115.700 0.063 0.000 2.447 173 S HA 0.152 4.618 4.470 -0.006 0.000 0.233 173 S C -0.153 174.207 174.600 -0.400 0.000 1.006 173 S CA 0.869 58.910 58.200 -0.264 0.000 0.957 173 S CB -0.314 62.529 63.200 -0.595 0.000 0.773 173 S HN 0.680 nan 8.310 nan 0.000 0.507 174 F N -0.130 119.885 119.950 0.110 0.000 2.594 174 F HA 0.543 5.064 4.527 -0.010 0.000 0.335 174 F C -0.035 175.834 175.800 0.116 0.000 1.058 174 F CA -1.660 56.375 58.000 0.059 0.000 0.981 174 F CB 0.473 39.437 39.000 -0.060 0.000 1.289 174 F HN -0.138 nan 8.300 nan 0.000 0.490 175 I N 3.161 123.898 120.570 0.279 0.000 2.598 175 I HA 0.173 4.340 4.170 -0.006 0.000 0.284 175 I C -0.655 175.612 176.117 0.250 0.000 1.140 175 I CA -0.268 61.148 61.300 0.193 0.000 1.420 175 I CB -0.304 37.768 38.000 0.119 0.000 1.387 175 I HN 0.164 nan 8.210 nan 0.000 0.553 176 I N 8.246 128.940 120.570 0.207 0.000 2.306 176 I HA 0.191 4.358 4.170 -0.006 0.000 0.288 176 I C 0.880 177.067 176.117 0.117 0.000 1.036 176 I CA -0.291 61.124 61.300 0.192 0.000 1.221 176 I CB 0.153 38.239 38.000 0.145 0.000 1.385 176 I HN 0.732 nan 8.210 nan 0.000 0.472 177 T N 3.076 117.690 114.554 0.100 0.000 2.771 177 T HA 0.175 4.521 4.350 -0.006 0.000 0.290 177 T C 0.925 175.630 174.700 0.010 0.000 1.005 177 T CA -0.400 61.721 62.100 0.035 0.000 0.944 177 T CB 1.012 69.873 68.868 -0.012 0.000 1.147 177 T HN 0.530 nan 8.240 nan 0.000 0.534 178 Q N 0.296 120.076 119.800 -0.034 0.000 2.488 178 Q HA 0.014 4.351 4.340 -0.006 0.000 0.211 178 Q C 0.907 176.861 176.000 -0.076 0.000 0.967 178 Q CA 0.500 56.274 55.803 -0.048 0.000 0.926 178 Q CB -0.138 28.560 28.738 -0.066 0.000 0.992 178 Q HN 0.570 nan 8.270 nan 0.000 0.506 179 N N -0.076 118.564 118.700 -0.101 0.000 2.270 179 N HA 0.165 4.901 4.740 -0.006 0.000 0.198 179 N C 0.115 175.676 175.510 0.085 0.000 1.117 179 N CA 0.343 53.344 53.050 -0.081 0.000 0.845 179 N CB 0.526 38.892 38.487 -0.201 0.000 0.980 179 N HN 0.244 nan 8.380 nan 0.000 0.486 180 M N 0.051 119.705 119.600 0.090 0.000 2.690 180 M HA 0.501 4.977 4.480 -0.006 0.000 0.302 180 M C -1.119 175.288 176.300 0.179 0.000 1.234 180 M CA -1.055 54.303 55.300 0.097 0.000 0.853 180 M CB 2.611 35.257 32.600 0.077 0.000 1.748 180 M HN -0.054 nan 8.290 nan 0.000 0.469 181 F N -1.098 118.873 119.950 0.036 0.000 2.668 181 F HA 0.815 5.339 4.527 -0.005 0.000 0.309 181 F C -1.700 174.124 175.800 0.040 0.000 1.117 181 F CA -1.212 56.802 58.000 0.023 0.000 0.951 181 F CB 0.891 39.905 39.000 0.024 0.000 1.323 181 F HN 0.553 nan 8.300 nan 0.000 0.451 182 c N 2.328 121.039 118.600 0.185 0.000 2.376 182 c HA 0.991 5.557 4.570 -0.006 0.000 0.335 182 c C 0.166 174.341 174.090 0.141 0.000 1.229 182 c CA -0.194 56.166 56.329 0.052 0.000 1.867 182 c CB 0.308 42.779 42.510 -0.066 0.000 2.319 182 c HN 1.107 nan 8.230 nan 0.000 0.515 183 A N 1.834 124.735 122.820 0.136 0.000 2.549 183 A HA 1.017 5.334 4.320 -0.006 0.000 0.297 183 A C -0.108 177.576 177.584 0.166 0.000 1.061 183 A CA 0.360 52.445 52.037 0.080 0.000 0.690 183 A CB 1.374 20.325 19.000 -0.081 0.000 1.287 183 A HN 2.179 nan 8.150 nan 0.000 0.402 184 G N -0.399 108.476 108.800 0.125 0.000 2.292 184 G HA2 0.397 4.354 3.960 -0.006 0.000 0.194 184 G HA3 0.397 4.354 3.960 -0.006 0.000 0.194 184 G C 1.015 176.057 174.900 0.238 0.000 1.329 184 G CA 0.763 45.986 45.100 0.205 0.000 1.100 184 G HN 2.112 nan 8.290 nan 0.000 0.470 185 T N -0.548 114.012 114.554 0.011 0.000 2.774 185 T HA -0.254 4.092 4.350 -0.006 0.000 0.264 185 T C 1.281 175.986 174.700 0.008 0.000 1.037 185 T CA 2.327 64.425 62.100 -0.003 0.000 1.152 185 T CB -0.471 68.398 68.868 0.002 0.000 0.842 185 T HN 0.714 nan 8.240 nan 0.000 0.483 186 K N 1.547 121.961 120.400 0.024 0.000 2.550 186 K HA -0.056 4.260 4.320 -0.006 0.000 0.280 186 K C 0.158 176.773 176.600 0.024 0.000 0.987 186 K CA 0.063 56.366 56.287 0.026 0.000 1.048 186 K CB 0.279 32.800 32.500 0.035 0.000 0.879 186 K HN 0.188 nan 8.250 nan 0.000 0.491 187 Q N 3.793 123.605 119.800 0.020 0.000 3.254 187 Q HA 0.083 4.419 4.340 -0.006 0.000 0.315 187 Q C -1.001 175.018 176.000 0.032 0.000 1.405 187 Q CA 0.625 56.442 55.803 0.022 0.000 0.966 187 Q CB 0.032 28.780 28.738 0.017 0.000 1.706 187 Q HN 0.487 nan 8.270 nan 0.000 0.525 188 E N 0.511 120.734 120.200 0.038 0.000 2.275 188 E HA 0.483 4.829 4.350 -0.006 0.000 0.270 188 E C -1.314 175.321 176.600 0.058 0.000 0.882 188 E CA -0.516 55.912 56.400 0.046 0.000 0.758 188 E CB 1.784 31.510 29.700 0.042 0.000 1.195 188 E HN 0.050 nan 8.360 nan 0.000 0.419 189 D N 0.331 120.768 120.400 0.061 0.000 2.742 189 D HA 0.371 5.007 4.640 -0.006 0.000 0.262 189 D C -1.316 175.028 176.300 0.073 0.000 1.240 189 D CA -0.346 53.698 54.000 0.072 0.000 0.752 189 D CB 1.582 42.415 40.800 0.055 0.000 1.290 189 D HN 0.459 nan 8.370 nan 0.000 0.420 190 A N 0.117 122.989 122.820 0.087 0.000 2.310 190 A HA 0.681 4.997 4.320 -0.006 0.000 0.260 190 A C 0.211 177.822 177.584 0.044 0.000 1.112 190 A CA 0.043 52.124 52.037 0.074 0.000 0.804 190 A CB 0.514 19.564 19.000 0.084 0.000 1.081 190 A HN 0.699 nan 8.150 nan 0.000 0.499 191 c N -1.909 116.718 118.600 0.044 0.000 3.272 191 c HA 0.496 5.062 4.570 -0.006 0.000 0.363 191 c C -0.355 173.768 174.090 0.056 0.000 1.514 191 c CA -0.502 55.852 56.329 0.042 0.000 1.185 191 c CB 0.658 43.193 42.510 0.041 0.000 1.716 191 c HN 1.082 nan 8.230 nan 0.000 0.440 192 Q N 0.508 120.343 119.800 0.058 0.000 2.349 192 Q HA 0.392 4.728 4.340 -0.006 0.000 0.287 192 Q C 1.171 177.224 176.000 0.089 0.000 1.044 192 Q CA 1.945 57.797 55.803 0.082 0.000 0.918 192 Q CB 0.381 29.161 28.738 0.069 0.000 1.242 192 Q HN 1.753 nan 8.270 nan 0.000 0.405 193 G N 3.603 112.472 108.800 0.115 0.000 2.336 193 G HA2 -0.272 3.684 3.960 -0.006 0.000 0.233 193 G HA3 -0.272 3.684 3.960 -0.006 0.000 0.233 193 G C 0.494 175.454 174.900 0.099 0.000 1.053 193 G CA 0.300 45.465 45.100 0.108 0.000 0.625 193 G HN 0.774 nan 8.290 nan 0.000 0.511 194 D N 1.584 122.042 120.400 0.097 0.000 2.264 194 D HA 0.101 4.737 4.640 -0.006 0.000 0.208 194 D C 1.575 177.929 176.300 0.090 0.000 0.966 194 D CA 1.079 55.135 54.000 0.093 0.000 0.864 194 D CB -0.175 40.676 40.800 0.085 0.000 0.933 194 D HN 0.504 nan 8.370 nan 0.000 0.499 195 S N -0.611 115.153 115.700 0.107 0.000 2.558 195 S HA 0.306 4.772 4.470 -0.006 0.000 0.287 195 S C 1.657 176.272 174.600 0.024 0.000 1.321 195 S CA 0.423 58.702 58.200 0.131 0.000 1.048 195 S CB 1.105 64.490 63.200 0.309 0.000 0.844 195 S HN 0.440 nan 8.310 nan 0.000 0.512 196 G N 1.571 110.381 108.800 0.016 0.000 2.267 196 G HA2 -0.204 3.752 3.960 -0.006 0.000 0.257 196 G HA3 -0.204 3.752 3.960 -0.006 0.000 0.257 196 G C 0.463 175.387 174.900 0.040 0.000 0.998 196 G CA 0.047 45.125 45.100 -0.037 0.000 0.620 196 G HN 1.170 nan 8.290 nan 0.000 0.529 197 G N 0.684 109.533 108.800 0.082 0.000 2.616 197 G HA2 0.587 4.543 3.960 -0.006 0.000 0.268 197 G HA3 0.587 4.543 3.960 -0.006 0.000 0.268 197 G C -1.986 173.022 174.900 0.181 0.000 1.213 197 G CA -0.277 44.898 45.100 0.125 0.000 0.926 197 G HN 0.329 nan 8.290 nan 0.000 0.523 198 P HA 0.147 nan 4.420 nan 0.000 0.278 198 P C -0.862 176.592 177.300 0.255 0.000 1.238 198 P CA -0.135 63.101 63.100 0.225 0.000 0.794 198 P CB 1.033 32.885 31.700 0.253 0.000 0.955 199 H N 2.242 121.397 119.070 0.142 0.000 2.646 199 H HA 0.449 5.002 4.556 -0.006 0.000 0.328 199 H C -1.236 174.131 175.328 0.065 0.000 0.998 199 H CA -0.712 55.376 56.048 0.066 0.000 1.225 199 H CB 1.142 30.880 29.762 -0.040 0.000 1.457 199 H HN 0.185 nan 8.280 nan 0.000 0.505 200 V N 2.775 122.621 119.914 -0.113 0.000 2.864 200 V HA 0.641 4.757 4.120 -0.006 0.000 0.314 200 V C -0.219 175.844 176.094 -0.050 0.000 1.073 200 V CA -0.758 61.517 62.300 -0.042 0.000 0.956 200 V CB 1.818 33.526 31.823 -0.192 0.000 1.023 200 V HN 0.729 nan 8.190 nan 0.000 0.435 201 T N 3.374 117.985 114.554 0.095 0.000 2.792 201 T HA 0.532 4.878 4.350 -0.006 0.000 0.280 201 T C -0.236 174.534 174.700 0.117 0.000 0.990 201 T CA -0.425 61.742 62.100 0.112 0.000 0.960 201 T CB 1.277 70.256 68.868 0.185 0.000 0.939 201 T HN 0.957 nan 8.240 nan 0.000 0.439 202 R N 2.600 123.080 120.500 -0.034 0.000 2.390 202 R HA 0.507 4.844 4.340 -0.006 0.000 0.291 202 R C -1.371 174.950 176.300 0.035 0.000 1.070 202 R CA -0.406 55.514 56.100 -0.300 0.000 1.014 202 R CB 0.369 30.362 30.300 -0.512 0.000 1.007 202 R HN 0.560 nan 8.270 nan 0.000 0.466 203 F N 4.682 124.626 119.950 -0.010 0.000 2.612 203 F HA 0.289 4.813 4.527 -0.006 0.000 0.332 203 F C -0.692 175.160 175.800 0.086 0.000 1.167 203 F CA -0.705 57.349 58.000 0.089 0.000 0.970 203 F CB 1.062 40.201 39.000 0.232 0.000 1.234 203 F HN 0.710 nan 8.300 nan 0.000 0.453 204 K N 6.572 126.642 120.400 -0.551 0.000 3.689 204 K HA -0.252 4.065 4.320 -0.006 0.000 0.276 204 K C -0.174 176.346 176.600 -0.134 0.000 0.932 204 K CA 1.171 57.248 56.287 -0.349 0.000 0.758 204 K CB -0.985 31.312 32.500 -0.339 0.000 1.500 204 K HN 0.961 nan 8.250 nan 0.000 0.448 205 D N -3.350 116.968 120.400 -0.136 0.000 2.705 205 D HA -0.150 4.486 4.640 -0.006 0.000 0.187 205 D C -0.129 176.152 176.300 -0.031 0.000 1.015 205 D CA 2.043 56.008 54.000 -0.057 0.000 1.030 205 D CB -0.961 39.837 40.800 -0.002 0.000 1.100 205 D HN 0.485 nan 8.370 nan 0.000 0.439 206 T N 0.433 114.954 114.554 -0.055 0.000 2.823 206 T HA 0.512 4.858 4.350 -0.006 0.000 0.279 206 T C -0.359 174.188 174.700 -0.254 0.000 0.998 206 T CA -0.433 61.625 62.100 -0.069 0.000 0.994 206 T CB 1.235 70.101 68.868 -0.004 0.000 0.960 206 T HN -0.060 nan 8.240 nan 0.000 0.448 207 Y N 1.748 121.853 120.300 -0.325 0.000 2.330 207 Y HA 0.597 5.143 4.550 -0.006 0.000 0.336 207 Y C -0.395 175.092 175.900 -0.689 0.000 1.036 207 Y CA -1.124 56.730 58.100 -0.411 0.000 1.125 207 Y CB 0.874 38.958 38.460 -0.627 0.000 1.194 207 Y HN 0.537 nan 8.280 nan 0.000 0.469 208 F N 1.525 121.453 119.950 -0.037 0.000 2.520 208 F HA 0.535 5.058 4.527 -0.007 0.000 0.322 208 F C -0.410 175.367 175.800 -0.039 0.000 1.103 208 F CA -1.377 56.616 58.000 -0.012 0.000 0.926 208 F CB 1.371 40.431 39.000 0.099 0.000 1.154 208 F HN 0.085 nan 8.300 nan 0.000 0.453 209 V N 1.638 121.622 119.914 0.116 0.000 2.637 209 V HA 0.203 4.320 4.120 -0.006 0.000 0.296 209 V C 0.538 176.767 176.094 0.224 0.000 1.046 209 V CA 0.344 62.719 62.300 0.125 0.000 1.066 209 V CB 0.612 32.508 31.823 0.122 0.000 0.968 209 V HN 1.029 nan 8.190 nan 0.000 0.483 210 T N -0.288 114.436 114.554 0.283 0.000 2.969 210 T HA 0.502 4.848 4.350 -0.006 0.000 0.258 210 T C 0.577 175.513 174.700 0.394 0.000 0.962 210 T CA 0.421 62.703 62.100 0.304 0.000 0.903 210 T CB 0.757 69.826 68.868 0.336 0.000 1.177 210 T HN 1.169 nan 8.240 nan 0.000 0.511 211 G N 0.559 109.608 108.800 0.415 0.000 2.623 211 G HA2 0.652 4.609 3.960 -0.006 0.000 0.290 211 G HA3 0.652 4.609 3.960 -0.006 0.000 0.290 211 G C -2.148 172.947 174.900 0.324 0.000 1.437 211 G CA -0.951 44.382 45.100 0.388 0.000 0.798 211 G HN 0.293 nan 8.290 nan 0.000 0.488 212 I N 0.381 121.115 120.570 0.274 0.000 2.509 212 I HA 0.340 4.506 4.170 -0.006 0.000 0.293 212 I C 0.049 176.288 176.117 0.203 0.000 1.020 212 I CA -1.143 60.290 61.300 0.221 0.000 1.088 212 I CB 2.372 40.453 38.000 0.135 0.000 1.267 212 I HN 0.194 nan 8.210 nan 0.000 0.430 213 V N 4.940 124.967 119.914 0.189 0.000 2.485 213 V HA 0.032 4.148 4.120 -0.006 0.000 0.287 213 V C 0.709 176.808 176.094 0.007 0.000 1.022 213 V CA 0.626 62.925 62.300 -0.002 0.000 1.067 213 V CB 0.783 32.657 31.823 0.084 0.000 0.967 213 V HN 0.964 nan 8.190 nan 0.000 0.479 214 S N 4.740 120.366 115.700 -0.123 0.000 3.200 214 S HA 0.390 4.856 4.470 -0.006 0.000 0.209 214 S C -0.131 174.619 174.600 0.250 0.000 0.869 214 S CA -0.040 58.259 58.200 0.164 0.000 0.820 214 S CB 0.544 63.834 63.200 0.150 0.000 0.834 214 S HN 0.879 nan 8.310 nan 0.000 0.622 215 W N -0.005 121.201 121.300 -0.157 0.000 3.005 215 W HA 0.654 5.315 4.660 0.002 0.000 0.343 215 W C -0.690 175.699 176.519 -0.215 0.000 1.243 215 W CA -0.689 56.535 57.345 -0.202 0.000 1.186 215 W CB 0.383 29.650 29.460 -0.322 0.000 1.453 215 W HN 0.507 nan 8.180 nan 0.000 0.575 216 G N 0.230 109.072 108.800 0.070 0.000 2.660 216 G HA2 0.464 4.420 3.960 -0.006 0.000 0.290 216 G HA3 0.464 4.420 3.960 -0.006 0.000 0.290 216 G C -1.930 173.094 174.900 0.206 0.000 1.432 216 G CA -0.931 44.136 45.100 -0.055 0.000 0.807 216 G HN 0.408 nan 8.290 nan 0.000 0.485 217 E N 0.747 121.052 120.200 0.175 0.000 1.936 217 E HA 0.452 4.798 4.350 -0.006 0.000 0.267 217 E C 0.890 177.545 176.600 0.091 0.000 1.076 217 E CA 0.528 57.041 56.400 0.188 0.000 0.870 217 E CB 0.742 30.586 29.700 0.241 0.000 1.093 217 E HN 1.227 nan 8.360 nan 0.000 0.411 221 A N 1.451 124.284 122.820 0.021 0.000 2.861 221 A HA -0.246 4.070 4.320 -0.006 0.000 0.261 221 A C 1.218 178.799 177.584 -0.004 0.000 1.351 221 A CA 2.057 54.104 52.037 0.016 0.000 0.904 221 A CB -1.424 17.596 19.000 0.033 0.000 1.076 221 A HN 0.941 nan 8.150 nan 0.000 0.729 222 R N -0.934 119.557 120.500 -0.016 0.000 0.595 222 R HA 0.291 4.627 4.340 -0.006 0.000 0.044 222 R C 2.010 178.271 176.300 -0.064 0.000 0.435 222 R CA 0.520 56.603 56.100 -0.028 0.000 2.175 222 R CB -0.701 29.586 30.300 -0.021 0.000 0.479 222 R HN 1.277 nan 8.270 nan 0.000 0.808 223 G N 1.696 110.390 108.800 -0.177 0.000 2.465 223 G HA2 -0.306 3.651 3.960 -0.006 0.000 0.349 223 G HA3 -0.306 3.651 3.960 -0.006 0.000 0.349 223 G C -0.128 174.513 174.900 -0.433 0.000 0.887 223 G CA 1.272 46.217 45.100 -0.258 0.000 0.707 223 G HN 0.161 nan 8.290 nan 0.000 0.524 224 K N -1.053 119.080 120.400 -0.446 0.000 2.267 224 K HA 0.661 4.977 4.320 -0.006 0.000 0.246 224 K C -0.837 175.428 176.600 -0.558 0.000 0.954 224 K CA -0.754 55.271 56.287 -0.436 0.000 0.824 224 K CB 1.673 34.077 32.500 -0.161 0.000 1.167 224 K HN 0.113 nan 8.250 nan 0.000 0.431 225 Y N -1.291 118.985 120.300 -0.041 0.000 2.633 225 Y HA 0.497 5.043 4.550 -0.007 0.000 0.339 225 Y C 0.884 176.697 175.900 -0.146 0.000 1.045 225 Y CA -1.108 56.959 58.100 -0.054 0.000 1.098 225 Y CB 1.399 39.837 38.460 -0.037 0.000 1.296 225 Y HN 0.684 nan 8.280 nan 0.000 0.494 226 G N 1.390 110.232 108.800 0.069 0.000 2.395 226 G HA2 0.534 4.490 3.960 -0.006 0.000 0.283 226 G HA3 0.534 4.490 3.960 -0.006 0.000 0.283 226 G C -0.977 173.662 174.900 -0.434 0.000 1.178 226 G CA -0.459 44.516 45.100 -0.208 0.000 0.837 226 G HN 0.356 nan 8.290 nan 0.000 0.518 227 I N 1.740 121.791 120.570 -0.865 0.000 2.339 227 I HA 0.295 4.461 4.170 -0.006 0.000 0.290 227 I C -0.931 174.579 176.117 -1.012 0.000 0.994 227 I CA -1.011 59.722 61.300 -0.946 0.000 1.191 227 I CB 0.874 37.928 38.000 -1.578 0.000 1.343 227 I HN 0.365 nan 8.210 nan 0.000 0.458 228 Y N 3.206 123.100 120.300 -0.675 0.000 2.409 228 Y HA 0.335 4.882 4.550 -0.005 0.000 0.339 228 Y C 1.079 176.707 175.900 -0.453 0.000 1.033 228 Y CA -0.676 57.017 58.100 -0.678 0.000 1.094 228 Y CB 1.610 39.281 38.460 -1.314 0.000 1.210 228 Y HN 0.426 nan 8.280 nan 0.000 0.456 229 T N 3.165 117.707 114.554 -0.020 0.000 2.888 229 T HA 0.036 4.382 4.350 -0.006 0.000 0.301 229 T C 0.061 174.926 174.700 0.274 0.000 1.001 229 T CA -0.446 61.731 62.100 0.128 0.000 1.147 229 T CB 0.142 69.084 68.868 0.122 0.000 0.931 229 T HN 0.390 nan 8.240 nan 0.000 0.541 230 K N 3.729 124.354 120.400 0.375 0.000 2.228 230 K HA 0.176 4.492 4.320 -0.006 0.000 0.284 230 K C 1.062 177.891 176.600 0.381 0.000 1.088 230 K CA -0.313 56.242 56.287 0.448 0.000 0.941 230 K CB -0.078 32.583 32.500 0.268 0.000 1.158 230 K HN 0.376 nan 8.250 nan 0.000 0.438 231 V N 2.797 122.939 119.914 0.381 0.000 2.490 231 V HA -0.267 3.849 4.120 -0.006 0.000 0.250 231 V C 2.301 178.557 176.094 0.271 0.000 1.061 231 V CA 2.336 64.858 62.300 0.370 0.000 1.064 231 V CB -0.703 31.303 31.823 0.305 0.000 0.670 231 V HN 0.961 nan 8.190 nan 0.000 0.461 232 T N -1.072 113.567 114.554 0.143 0.000 2.897 232 T HA -0.142 4.204 4.350 -0.006 0.000 0.271 232 T C 1.730 176.426 174.700 -0.007 0.000 1.084 232 T CA 1.340 63.477 62.100 0.060 0.000 1.123 232 T CB -0.423 68.434 68.868 -0.017 0.000 0.865 232 T HN 0.483 nan 8.240 nan 0.000 0.496 233 A N 0.019 122.763 122.820 -0.127 0.000 2.209 233 A HA 0.368 4.684 4.320 -0.006 0.000 0.212 233 A C 1.225 178.470 177.584 -0.566 0.000 1.158 233 A CA 0.318 52.100 52.037 -0.426 0.000 0.742 233 A CB -0.643 17.919 19.000 -0.730 0.000 0.790 233 A HN 0.576 nan 8.150 nan 0.000 0.472 234 F N -1.634 118.404 119.950 0.146 0.000 2.724 234 F HA 0.335 4.858 4.527 -0.007 0.000 0.310 234 F C 1.234 177.220 175.800 0.309 0.000 1.107 234 F CA -0.534 57.612 58.000 0.243 0.000 1.218 234 F CB -0.093 39.029 39.000 0.204 0.000 1.042 234 F HN 0.027 nan 8.300 nan 0.000 0.540 235 L N -0.290 121.126 121.223 0.322 0.000 2.046 235 L HA -0.223 4.113 4.340 -0.006 0.000 0.208 235 L C 2.564 179.577 176.870 0.238 0.000 1.077 235 L CA 1.327 56.321 54.840 0.256 0.000 0.747 235 L CB -0.590 41.567 42.059 0.164 0.000 0.896 235 L HN -0.071 nan 8.230 nan 0.000 0.432 236 K N -1.062 119.473 120.400 0.225 0.000 2.026 236 K HA -0.263 4.053 4.320 -0.006 0.000 0.208 236 K C 1.553 178.290 176.600 0.228 0.000 1.048 236 K CA 1.698 58.096 56.287 0.184 0.000 0.929 236 K CB -0.978 31.616 32.500 0.158 0.000 0.713 236 K HN 0.556 nan 8.250 nan 0.000 0.439 237 W N 1.074 122.477 121.300 0.171 0.000 2.318 237 W HA -0.168 4.489 4.660 -0.005 0.000 0.313 237 W C 1.728 178.317 176.519 0.118 0.000 1.221 237 W CA 1.810 59.263 57.345 0.180 0.000 1.266 237 W CB -0.334 29.339 29.460 0.356 0.000 1.150 237 W HN 0.157 nan 8.180 nan 0.000 0.496 238 I N 0.108 120.880 120.570 0.335 0.000 2.226 238 I HA -0.296 3.870 4.170 -0.006 0.000 0.245 238 I C 2.092 178.133 176.117 -0.127 0.000 1.100 238 I CA 2.044 63.384 61.300 0.066 0.000 1.374 238 I CB -0.756 37.381 38.000 0.227 0.000 1.057 238 I HN -0.038 nan 8.210 nan 0.000 0.413 239 D N 0.712 121.091 120.400 -0.036 0.000 2.123 239 D HA -0.190 4.446 4.640 -0.006 0.000 0.196 239 D C 2.392 178.601 176.300 -0.152 0.000 0.992 239 D CA 1.307 55.263 54.000 -0.073 0.000 0.833 239 D CB 0.090 40.887 40.800 -0.005 0.000 0.954 239 D HN 0.081 nan 8.370 nan 0.000 0.455 240 R N -0.236 120.158 120.500 -0.177 0.000 2.073 240 R HA -0.075 4.261 4.340 -0.006 0.000 0.234 240 R C 2.432 178.530 176.300 -0.337 0.000 1.134 240 R CA 1.426 57.389 56.100 -0.229 0.000 0.952 240 R CB -0.235 29.925 30.300 -0.234 0.000 0.850 240 R HN 0.141 nan 8.270 nan 0.000 0.433 241 S N 0.813 116.193 115.700 -0.533 0.000 2.383 241 S HA -0.146 4.320 4.470 -0.006 0.000 0.229 241 S C 1.800 176.141 174.600 -0.431 0.000 1.030 241 S CA 1.343 59.220 58.200 -0.538 0.000 1.002 241 S CB -0.090 62.647 63.200 -0.772 0.000 0.829 241 S HN 0.301 nan 8.310 nan 0.000 0.467 242 M N 0.364 119.645 119.600 -0.533 0.000 2.619 242 M HA 0.066 4.542 4.480 -0.006 0.000 0.251 242 M C 0.083 176.190 176.300 -0.322 0.000 1.106 242 M CA 0.414 55.226 55.300 -0.813 0.000 1.086 242 M CB -0.121 32.035 32.600 -0.739 0.000 1.465 242 M HN 0.050 nan 8.290 nan 0.000 0.506 243 K N 0.000 120.275 120.400 -0.208 0.000 2.780 243 K HA 0.000 4.316 4.320 -0.006 0.000 0.191 243 K CA 0.000 56.224 56.287 -0.105 0.000 0.838 243 K CB 0.000 32.469 32.500 -0.051 0.000 1.064 243 K HN 0.000 nan 8.250 nan 0.000 0.543