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 1lpg_1_B 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 GEXGcARGKY GIYTKVTAFL KWIDRSMKT 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 0.000 176.065 176.117 -0.086 0.000 1.063 16 I CA 0.000 61.273 61.300 -0.044 0.000 1.566 16 I CB 0.000 37.969 38.000 -0.052 0.000 1.214 17 V N 5.130 124.998 119.914 -0.076 0.000 2.432 17 V HA 0.821 4.944 4.120 0.005 0.000 0.275 17 V C 1.010 177.060 176.094 -0.073 0.000 1.043 17 V CA 0.795 63.023 62.300 -0.121 0.000 0.925 17 V CB 0.693 32.475 31.823 -0.068 0.000 0.985 17 V HN 1.176 nan 8.190 nan 0.000 0.466 18 G N 3.775 112.523 108.800 -0.088 0.000 2.562 18 G HA2 0.330 4.293 3.960 0.005 0.000 0.250 18 G HA3 0.330 4.293 3.960 0.005 0.000 0.250 18 G C 0.550 175.427 174.900 -0.038 0.000 1.269 18 G CA -0.283 44.794 45.100 -0.037 0.000 0.919 18 G HN 2.436 nan 8.290 nan 0.000 0.574 19 G N -2.302 106.486 108.800 -0.021 0.000 2.642 19 G HA2 0.339 4.302 3.960 0.005 0.000 0.231 19 G HA3 0.339 4.302 3.960 0.005 0.000 0.231 19 G C -0.350 174.533 174.900 -0.028 0.000 1.338 19 G CA 0.989 46.075 45.100 -0.023 0.000 0.883 19 G HN 1.676 nan 8.290 nan 0.000 0.570 20 Q N -0.100 119.679 119.800 -0.035 0.000 2.456 20 Q HA 0.461 4.804 4.340 0.005 0.000 0.283 20 Q C 0.075 176.039 176.000 -0.059 0.000 1.084 20 Q CA -0.576 55.204 55.803 -0.038 0.000 0.801 20 Q CB 1.920 30.642 28.738 -0.028 0.000 1.434 20 Q HN 0.960 nan 8.270 nan 0.000 0.419 21 E N 0.294 120.457 120.200 -0.062 0.000 2.354 21 E HA 0.140 4.493 4.350 0.005 0.000 0.269 21 E C -0.758 175.785 176.600 -0.096 0.000 1.036 21 E CA -0.304 56.043 56.400 -0.088 0.000 0.876 21 E CB 0.775 30.431 29.700 -0.074 0.000 1.009 21 E HN 0.489 nan 8.360 nan 0.000 0.416 22 c N 5.313 123.833 118.600 -0.134 0.000 2.651 22 c HA 0.159 4.732 4.570 0.005 0.000 0.410 22 c C 0.576 174.594 174.090 -0.119 0.000 1.372 22 c CA -0.537 55.709 56.329 -0.139 0.000 1.707 22 c CB -0.722 41.674 42.510 -0.190 0.000 2.501 22 c HN 0.602 nan 8.230 nan 0.000 0.598 23 K N 1.940 122.278 120.400 -0.103 0.000 2.117 23 K HA 0.171 4.493 4.320 0.005 0.000 0.240 23 K C 0.054 176.591 176.600 -0.104 0.000 1.031 23 K CA -0.466 55.770 56.287 -0.086 0.000 0.909 23 K CB 0.305 32.766 32.500 -0.065 0.000 1.097 23 K HN 0.588 nan 8.250 nan 0.000 0.492 24 D N 0.193 120.543 120.400 -0.083 0.000 2.502 24 D HA 0.089 4.732 4.640 0.005 0.000 0.249 24 D C 0.971 177.202 176.300 -0.115 0.000 1.188 24 D CA 1.763 55.711 54.000 -0.087 0.000 0.890 24 D CB -0.041 40.723 40.800 -0.060 0.000 1.140 24 D HN 0.656 nan 8.370 nan 0.000 0.505 25 G N 3.498 112.206 108.800 -0.153 0.000 2.162 25 G HA2 -0.348 3.615 3.960 0.005 0.000 0.260 25 G HA3 -0.348 3.615 3.960 0.005 0.000 0.260 25 G C 1.024 175.750 174.900 -0.289 0.000 0.976 25 G CA 0.551 45.530 45.100 -0.201 0.000 0.655 25 G HN 0.595 nan 8.290 nan 0.000 0.533 26 E N -1.068 118.963 120.200 -0.282 0.000 2.122 26 E HA 0.057 4.410 4.350 0.005 0.000 0.190 26 E C 0.882 177.168 176.600 -0.523 0.000 0.977 26 E CA 1.203 57.411 56.400 -0.321 0.000 0.820 26 E CB 0.063 29.646 29.700 -0.195 0.000 0.770 26 E HN 0.548 nan 8.360 nan 0.000 0.462 27 c N 1.907 120.166 118.600 -0.567 0.000 3.163 27 c HA 0.240 4.812 4.570 0.005 0.000 0.228 27 c C -1.476 172.067 174.090 -0.912 0.000 1.593 27 c CA -1.124 54.746 56.329 -0.765 0.000 1.489 27 c CB -0.022 42.275 42.510 -0.355 0.000 2.294 27 c HN 0.304 nan 8.230 nan 0.000 0.508 28 P HA -0.096 nan 4.420 nan 0.000 0.226 28 P C 0.806 177.792 177.300 -0.523 0.000 1.153 28 P CA 1.347 64.007 63.100 -0.734 0.000 0.777 28 P CB 0.004 31.312 31.700 -0.653 0.000 0.794 29 W N -0.276 120.971 121.300 -0.088 0.000 3.256 29 W HA 0.363 5.025 4.660 0.004 0.000 0.269 29 W C 0.693 177.208 176.519 -0.007 0.000 1.310 29 W CA -0.673 56.639 57.345 -0.055 0.000 1.673 29 W CB -1.627 27.798 29.460 -0.058 0.000 1.115 29 W HN -0.099 nan 8.180 nan 0.000 0.686 30 Q N 2.493 122.298 119.800 0.009 0.000 2.297 30 Q HA 0.457 4.799 4.340 0.005 0.000 0.267 30 Q C -0.338 175.723 176.000 0.102 0.000 1.006 30 Q CA 0.265 56.124 55.803 0.092 0.000 0.896 30 Q CB 0.897 29.651 28.738 0.027 0.000 1.186 30 Q HN 0.240 nan 8.270 nan 0.000 0.392 31 A N 3.995 126.886 122.820 0.118 0.000 2.354 31 A HA 0.777 5.100 4.320 0.005 0.000 0.321 31 A C -1.745 175.880 177.584 0.068 0.000 1.125 31 A CA -0.769 51.322 52.037 0.090 0.000 0.799 31 A CB 1.328 20.378 19.000 0.083 0.000 1.293 31 A HN 0.707 nan 8.150 nan 0.000 0.452 32 L N 1.818 123.052 121.223 0.019 0.000 2.404 32 L HA 0.522 4.865 4.340 0.005 0.000 0.272 32 L C -1.224 175.563 176.870 -0.138 0.000 0.980 32 L CA -0.219 54.579 54.840 -0.070 0.000 0.836 32 L CB 1.290 43.269 42.059 -0.134 0.000 1.238 32 L HN 0.622 nan 8.230 nan 0.000 0.408 33 L N 6.430 127.468 121.223 -0.309 0.000 2.361 33 L HA 0.422 4.765 4.340 0.005 0.000 0.278 33 L C -0.011 176.595 176.870 -0.439 0.000 1.113 33 L CA -0.298 54.279 54.840 -0.439 0.000 0.849 33 L CB 0.495 41.950 42.059 -1.006 0.000 1.155 33 L HN 0.633 nan 8.230 nan 0.000 0.452 34 I N 0.314 120.892 120.570 0.013 0.000 2.474 34 I HA 0.489 4.662 4.170 0.005 0.000 0.294 34 I C -0.230 176.165 176.117 0.462 0.000 1.005 34 I CA -0.989 60.421 61.300 0.183 0.000 1.113 34 I CB 1.756 39.807 38.000 0.085 0.000 1.289 34 I HN 0.532 nan 8.210 nan 0.000 0.436 35 N N 3.624 122.601 118.700 0.463 0.000 2.364 35 N HA 0.136 4.879 4.740 0.005 0.000 0.264 35 N C 0.446 176.057 175.510 0.168 0.000 1.263 35 N CA -0.464 52.765 53.050 0.297 0.000 0.959 35 N CB 0.245 38.797 38.487 0.108 0.000 1.204 35 N HN 0.661 nan 8.380 nan 0.000 0.550 36 E N -0.660 119.599 120.200 0.100 0.000 2.273 36 E HA -0.188 4.164 4.350 0.005 0.000 0.198 36 E C 0.091 176.720 176.600 0.047 0.000 1.002 36 E CA 1.100 57.536 56.400 0.060 0.000 0.828 36 E CB -0.158 29.562 29.700 0.032 0.000 0.747 36 E HN 0.750 nan 8.360 nan 0.000 0.491 37 E N 0.241 120.472 120.200 0.050 0.000 2.423 37 E HA 0.072 4.425 4.350 0.005 0.000 0.198 37 E C -0.393 176.232 176.600 0.041 0.000 1.038 37 E CA -0.221 56.202 56.400 0.037 0.000 1.011 37 E CB -0.602 29.116 29.700 0.030 0.000 1.118 37 E HN 0.186 nan 8.360 nan 0.000 0.451 38 N N 1.236 119.969 118.700 0.054 0.000 2.708 38 N HA -0.193 4.549 4.740 0.005 0.000 0.251 38 N C -1.048 174.483 175.510 0.034 0.000 1.123 38 N CA 0.986 54.061 53.050 0.041 0.000 0.739 38 N CB -0.805 37.691 38.487 0.015 0.000 1.113 38 N HN 0.466 nan 8.380 nan 0.000 0.561 39 E N 0.359 120.601 120.200 0.070 0.000 2.197 39 E HA 0.430 4.783 4.350 0.005 0.000 0.281 39 E C 0.655 177.318 176.600 0.105 0.000 0.995 39 E CA -0.591 55.848 56.400 0.064 0.000 0.808 39 E CB 1.195 30.942 29.700 0.078 0.000 1.093 39 E HN 0.250 nan 8.360 nan 0.000 0.394 40 G N 1.862 110.665 108.800 0.005 0.000 2.378 40 G HA2 0.236 4.199 3.960 0.005 0.000 0.255 40 G HA3 0.236 4.199 3.960 0.005 0.000 0.255 40 G C -0.005 174.923 174.900 0.046 0.000 1.270 40 G CA -0.357 44.708 45.100 -0.059 0.000 0.876 40 G HN 0.643 nan 8.290 nan 0.000 0.521 41 F N -0.476 119.454 119.950 -0.034 0.000 2.784 41 F HA 0.587 5.117 4.527 0.006 0.000 0.323 41 F C 0.408 176.189 175.800 -0.031 0.000 1.085 41 F CA -1.317 56.670 58.000 -0.023 0.000 1.196 41 F CB 0.086 39.070 39.000 -0.027 0.000 1.053 41 F HN 0.489 nan 8.300 nan 0.000 0.578 42 c N 0.123 118.379 118.600 -0.573 0.000 3.320 42 c HA 0.816 5.389 4.570 0.005 0.000 0.335 42 c C 0.554 174.456 174.090 -0.313 0.000 1.430 42 c CA -0.394 55.708 56.329 -0.377 0.000 1.271 42 c CB 1.266 43.484 42.510 -0.487 0.000 1.609 42 c HN 0.670 nan 8.230 nan 0.000 0.457 43 G N -0.490 108.213 108.800 -0.162 0.000 2.820 43 G HA2 0.860 4.823 3.960 0.005 0.000 0.291 43 G HA3 0.860 4.823 3.960 0.005 0.000 0.291 43 G C -0.527 174.336 174.900 -0.061 0.000 1.323 43 G CA 0.074 45.137 45.100 -0.062 0.000 1.055 43 G HN 1.446 nan 8.290 nan 0.000 0.520 44 G N -2.178 106.634 108.800 0.021 0.000 2.559 44 G HA2 0.553 4.515 3.960 0.005 0.000 0.291 44 G HA3 0.553 4.515 3.960 0.005 0.000 0.291 44 G C -1.417 173.552 174.900 0.115 0.000 1.424 44 G CA -0.358 44.772 45.100 0.050 0.000 0.786 44 G HN 0.707 nan 8.290 nan 0.000 0.485 45 T N 0.924 115.561 114.554 0.139 0.000 2.848 45 T HA 0.489 4.842 4.350 0.005 0.000 0.285 45 T C 0.158 174.968 174.700 0.182 0.000 0.995 45 T CA -0.252 61.958 62.100 0.184 0.000 0.970 45 T CB 1.390 70.360 68.868 0.170 0.000 0.976 45 T HN 0.443 nan 8.240 nan 0.000 0.441 46 I N 3.820 124.512 120.570 0.205 0.000 2.517 46 I HA 0.105 4.277 4.170 0.005 0.000 0.285 46 I C 1.054 177.280 176.117 0.183 0.000 1.106 46 I CA -0.004 61.407 61.300 0.186 0.000 1.402 46 I CB 0.656 38.759 38.000 0.172 0.000 1.399 46 I HN 0.595 nan 8.210 nan 0.000 0.535 47 L N 4.995 126.338 121.223 0.200 0.000 2.316 47 L HA 0.131 4.474 4.340 0.005 0.000 0.207 47 L C 0.870 177.869 176.870 0.215 0.000 1.070 47 L CA 0.426 55.380 54.840 0.190 0.000 0.820 47 L CB 0.026 42.210 42.059 0.208 0.000 0.992 47 L HN 0.804 nan 8.230 nan 0.000 0.466 48 S N -2.117 113.760 115.700 0.294 0.000 2.703 48 S HA 0.078 4.551 4.470 0.005 0.000 0.273 48 S C 0.390 175.213 174.600 0.371 0.000 1.178 48 S CA -0.344 58.078 58.200 0.369 0.000 0.838 48 S CB 1.124 64.549 63.200 0.374 0.000 1.178 48 S HN 0.261 nan 8.310 nan 0.000 0.494 49 E N 0.008 120.354 120.200 0.243 0.000 2.265 49 E HA -0.067 4.285 4.350 0.005 0.000 0.196 49 E C 0.515 176.869 176.600 -0.410 0.000 0.996 49 E CA 1.214 57.476 56.400 -0.230 0.000 0.832 49 E CB -0.413 28.956 29.700 -0.551 0.000 0.756 49 E HN 0.580 nan 8.360 nan 0.000 0.491 50 F N -0.754 119.152 119.950 -0.072 0.000 2.727 50 F HA 0.284 4.814 4.527 0.004 0.000 0.302 50 F C 0.030 175.564 175.800 -0.443 0.000 1.107 50 F CA -0.301 57.521 58.000 -0.298 0.000 1.277 50 F CB 0.612 39.345 39.000 -0.446 0.000 1.079 50 F HN -0.142 nan 8.300 nan 0.000 0.594 51 Y N 0.845 121.265 120.300 0.200 0.000 2.409 51 Y HA 0.574 5.127 4.550 0.004 0.000 0.339 51 Y C -0.087 175.890 175.900 0.127 0.000 1.033 51 Y CA -1.422 56.769 58.100 0.151 0.000 1.094 51 Y CB 1.310 39.852 38.460 0.137 0.000 1.210 51 Y HN -0.336 nan 8.280 nan 0.000 0.456 52 I N 4.201 124.941 120.570 0.284 0.000 2.545 52 I HA 0.282 4.455 4.170 0.005 0.000 0.292 52 I C -0.987 175.259 176.117 0.216 0.000 1.040 52 I CA -0.939 60.486 61.300 0.208 0.000 1.068 52 I CB 1.718 39.810 38.000 0.155 0.000 1.251 52 I HN 0.435 nan 8.210 nan 0.000 0.424 53 L N 5.592 126.925 121.223 0.184 0.000 2.309 53 L HA 0.756 5.098 4.340 0.005 0.000 0.282 53 L C -0.057 176.883 176.870 0.118 0.000 1.036 53 L CA 0.674 55.617 54.840 0.172 0.000 0.806 53 L CB 1.603 43.766 42.059 0.173 0.000 1.220 53 L HN 0.802 nan 8.230 nan 0.000 0.429 54 T N 2.953 117.558 114.554 0.085 0.000 2.671 54 T HA 0.796 5.148 4.350 0.005 0.000 0.300 54 T C -1.345 173.317 174.700 -0.064 0.000 1.238 54 T CA -0.081 62.019 62.100 0.001 0.000 1.020 54 T CB 1.138 69.981 68.868 -0.042 0.000 1.503 54 T HN 0.892 nan 8.240 nan 0.000 0.497 55 A N 0.679 123.397 122.820 -0.171 0.000 2.331 55 A HA 0.710 5.033 4.320 0.005 0.000 0.283 55 A C 1.453 178.809 177.584 -0.381 0.000 1.142 55 A CA 0.257 52.125 52.037 -0.281 0.000 0.812 55 A CB 0.275 19.038 19.000 -0.394 0.000 1.074 55 A HN 1.194 nan 8.150 nan 0.000 0.497 56 A N 1.259 123.799 122.820 -0.467 0.000 2.019 56 A HA -0.144 4.179 4.320 0.005 0.000 0.219 56 A C 1.787 178.951 177.584 -0.702 0.000 1.164 56 A CA 1.717 53.426 52.037 -0.547 0.000 0.644 56 A CB -0.953 17.609 19.000 -0.730 0.000 0.805 56 A HN 1.092 nan 8.150 nan 0.000 0.449 57 H N -1.876 116.595 119.070 -0.999 0.000 2.521 57 H HA -0.076 4.483 4.556 0.005 0.000 0.286 57 H C 1.783 176.955 175.328 -0.259 0.000 1.034 57 H CA 1.376 56.909 56.048 -0.859 0.000 1.278 57 H CB -0.630 28.583 29.762 -0.915 0.000 1.386 57 H HN 0.416 nan 8.280 nan 0.000 0.567 58 c N 1.260 119.550 118.600 -0.517 0.000 2.450 58 c HA 0.016 4.589 4.570 0.005 0.000 0.279 58 c C 2.905 177.040 174.090 0.075 0.000 1.335 58 c CA 0.221 56.427 56.329 -0.205 0.000 1.749 58 c CB -0.888 41.430 42.510 -0.319 0.000 1.963 58 c HN 0.520 nan 8.230 nan 0.000 0.501 59 L N -0.943 120.352 121.223 0.121 0.000 2.549 59 L HA -0.117 4.226 4.340 0.005 0.000 0.230 59 L C 0.738 177.735 176.870 0.212 0.000 1.162 59 L CA 1.070 56.034 54.840 0.205 0.000 0.834 59 L CB -0.743 41.437 42.059 0.201 0.000 0.947 59 L HN 0.477 nan 8.230 nan 0.000 0.452 60 Y N 0.974 121.286 120.300 0.021 0.000 2.960 60 Y HA 0.433 4.983 4.550 -0.001 0.000 0.393 60 Y C 1.365 177.247 175.900 -0.030 0.000 1.118 60 Y CA -1.050 57.071 58.100 0.035 0.000 1.850 60 Y CB -0.504 38.004 38.460 0.079 0.000 1.827 60 Y HN 0.079 nan 8.280 nan 0.000 0.463 61 A N 1.581 124.172 122.820 -0.383 0.000 2.616 61 A HA -0.203 4.120 4.320 0.005 0.000 0.242 61 A C 1.638 179.232 177.584 0.016 0.000 0.987 61 A CA 0.646 52.505 52.037 -0.296 0.000 0.800 61 A CB 0.238 18.883 19.000 -0.592 0.000 0.883 61 A HN 0.892 nan 8.150 nan 0.000 0.496 62 K N 1.984 122.386 120.400 0.003 0.000 2.288 62 K HA 0.014 4.337 4.320 0.005 0.000 0.201 62 K C 0.601 177.220 176.600 0.032 0.000 1.048 62 K CA 0.966 57.265 56.287 0.020 0.000 0.956 62 K CB 0.263 32.758 32.500 -0.008 0.000 0.746 62 K HN 0.616 nan 8.250 nan 0.000 0.461 63 R N 0.299 120.835 120.500 0.059 0.000 2.548 63 R HA 0.334 4.676 4.340 0.005 0.000 0.280 63 R C -1.611 174.771 176.300 0.138 0.000 1.061 63 R CA -0.717 55.383 56.100 -0.000 0.000 0.915 63 R CB 1.612 31.898 30.300 -0.023 0.000 1.210 63 R HN 0.205 nan 8.270 nan 0.000 0.442 64 F N -0.573 119.435 119.950 0.097 0.000 2.711 64 F HA 0.663 5.192 4.527 0.003 0.000 0.313 64 F C -1.222 174.656 175.800 0.129 0.000 1.141 64 F CA -1.112 56.996 58.000 0.180 0.000 0.941 64 F CB 1.495 40.742 39.000 0.412 0.000 1.349 64 F HN 0.173 nan 8.300 nan 0.000 0.464 65 K N 0.431 121.051 120.400 0.367 0.000 2.349 65 K HA 0.839 5.162 4.320 0.005 0.000 0.243 65 K C -1.869 174.903 176.600 0.286 0.000 1.058 65 K CA -1.314 55.102 56.287 0.214 0.000 0.871 65 K CB 2.745 35.313 32.500 0.113 0.000 1.337 65 K HN 0.497 nan 8.250 nan 0.000 0.469 66 V N 1.683 121.716 119.914 0.198 0.000 2.443 66 V HA 0.387 4.510 4.120 0.005 0.000 0.293 66 V C -0.619 175.556 176.094 0.135 0.000 1.021 66 V CA -0.803 61.593 62.300 0.160 0.000 0.848 66 V CB 1.325 33.248 31.823 0.166 0.000 0.998 66 V HN 0.591 nan 8.190 nan 0.000 0.424 67 R N 4.040 124.586 120.500 0.076 0.000 2.407 67 R HA 0.809 5.152 4.340 0.005 0.000 0.303 67 R C -0.848 175.493 176.300 0.070 0.000 0.981 67 R CA -0.331 55.808 56.100 0.064 0.000 0.905 67 R CB 1.826 32.124 30.300 -0.004 0.000 1.099 67 R HN 0.660 nan 8.270 nan 0.000 0.459 68 V N 0.648 120.621 119.914 0.098 0.000 3.046 68 V HA 0.774 4.897 4.120 0.005 0.000 0.316 68 V C 0.662 176.798 176.094 0.070 0.000 1.104 68 V CA -0.044 62.308 62.300 0.086 0.000 1.006 68 V CB 1.505 33.384 31.823 0.094 0.000 1.058 68 V HN 0.958 nan 8.190 nan 0.000 0.440 69 G N 0.910 109.740 108.800 0.051 0.000 2.148 69 G HA2 -0.220 3.743 3.960 0.005 0.000 0.254 69 G HA3 -0.220 3.743 3.960 0.005 0.000 0.254 69 G C -0.150 174.777 174.900 0.044 0.000 0.981 69 G CA 0.528 45.646 45.100 0.030 0.000 0.670 69 G HN 1.145 nan 8.290 nan 0.000 0.528 70 D N -0.543 119.907 120.400 0.084 0.000 2.280 70 D HA 0.582 5.224 4.640 0.005 0.000 0.243 70 D C 1.447 177.934 176.300 0.312 0.000 1.129 70 D CA -0.560 53.521 54.000 0.135 0.000 0.848 70 D CB 0.515 41.341 40.800 0.043 0.000 1.107 70 D HN 0.268 nan 8.370 nan 0.000 0.471 71 R N 2.494 123.134 120.500 0.233 0.000 2.342 71 R HA 0.177 4.519 4.340 0.005 0.000 0.204 71 R C 0.173 176.632 176.300 0.265 0.000 0.882 71 R CA -0.100 56.114 56.100 0.190 0.000 1.041 71 R CB 0.519 30.837 30.300 0.029 0.000 1.188 71 R HN 0.407 nan 8.270 nan 0.000 0.598 72 N N 0.840 119.677 118.700 0.228 0.000 2.540 72 N HA 0.017 4.759 4.740 0.005 0.000 0.275 72 N C 0.520 176.098 175.510 0.113 0.000 1.053 72 N CA -0.001 53.160 53.050 0.185 0.000 0.876 72 N CB 1.483 40.023 38.487 0.088 0.000 1.284 72 N HN -0.081 nan 8.380 nan 0.000 0.518 73 T N 0.299 114.908 114.554 0.092 0.000 2.849 73 T HA -0.206 4.147 4.350 0.005 0.000 0.270 73 T C 0.773 175.462 174.700 -0.018 0.000 1.066 73 T CA 1.121 63.189 62.100 -0.053 0.000 1.130 73 T CB -0.239 68.547 68.868 -0.136 0.000 0.864 73 T HN 0.738 nan 8.240 nan 0.000 0.481 74 E N 0.461 120.671 120.200 0.017 0.000 2.405 74 E HA 0.507 4.860 4.350 0.005 0.000 0.214 74 E C 0.021 176.629 176.600 0.013 0.000 1.101 74 E CA -0.601 55.806 56.400 0.012 0.000 1.254 74 E CB 0.134 29.846 29.700 0.019 0.000 1.240 74 E HN 0.442 nan 8.360 nan 0.000 0.439 75 Q N 0.792 120.599 119.800 0.012 0.000 2.594 75 Q HA 0.139 4.482 4.340 0.005 0.000 0.278 75 Q C -1.770 174.235 176.000 0.008 0.000 0.961 75 Q CA -0.565 55.245 55.803 0.011 0.000 0.844 75 Q CB 1.608 30.356 28.738 0.017 0.000 1.475 75 Q HN 0.096 nan 8.270 nan 0.000 0.389 76 E N 2.147 122.350 120.200 0.004 0.000 2.267 76 E HA 0.096 4.449 4.350 0.005 0.000 0.241 76 E C -0.639 175.962 176.600 0.003 0.000 0.950 76 E CA -0.199 56.202 56.400 0.002 0.000 0.776 76 E CB 1.274 30.972 29.700 -0.003 0.000 1.207 76 E HN 0.688 nan 8.360 nan 0.000 0.436 77 E N 1.399 121.603 120.200 0.006 0.000 2.405 77 E HA -0.026 4.327 4.350 0.005 0.000 0.194 77 E C 1.113 177.713 176.600 0.000 0.000 1.149 77 E CA 0.504 56.906 56.400 0.003 0.000 0.933 77 E CB -0.345 29.358 29.700 0.005 0.000 1.028 77 E HN 0.803 nan 8.360 nan 0.000 0.487 78 G N 0.067 108.867 108.800 -0.000 0.000 2.746 78 G HA2 -0.440 3.523 3.960 0.005 0.000 0.236 78 G HA3 -0.440 3.523 3.960 0.005 0.000 0.236 78 G C 1.125 176.025 174.900 -0.000 0.000 1.172 78 G CA 0.378 45.476 45.100 -0.002 0.000 0.736 78 G HN 0.538 nan 8.290 nan 0.000 0.519 79 G N 0.894 109.696 108.800 0.002 0.000 2.625 79 G HA2 0.295 4.258 3.960 0.005 0.000 0.214 79 G HA3 0.295 4.258 3.960 0.005 0.000 0.214 79 G C 0.626 175.536 174.900 0.018 0.000 1.132 79 G CA 1.237 46.342 45.100 0.008 0.000 0.782 79 G HN 0.669 nan 8.290 nan 0.000 0.538 80 E N -0.185 120.024 120.200 0.015 0.000 2.408 80 E HA 0.544 4.897 4.350 0.005 0.000 0.259 80 E C 0.111 176.723 176.600 0.021 0.000 1.110 80 E CA 0.484 56.897 56.400 0.022 0.000 0.929 80 E CB 1.078 30.784 29.700 0.010 0.000 0.971 80 E HN 0.229 nan 8.360 nan 0.000 0.438 81 A N 1.371 124.216 122.820 0.042 0.000 2.513 81 A HA 0.476 4.799 4.320 0.005 0.000 0.296 81 A C -1.299 176.312 177.584 0.046 0.000 1.052 81 A CA -0.772 51.278 52.037 0.022 0.000 0.714 81 A CB 1.140 20.187 19.000 0.079 0.000 1.279 81 A HN 0.314 nan 8.150 nan 0.000 0.397 82 V N 4.096 123.974 119.914 -0.059 0.000 2.439 82 V HA 0.434 4.557 4.120 0.005 0.000 0.282 82 V C -0.217 175.785 176.094 -0.153 0.000 1.039 82 V CA -0.265 62.017 62.300 -0.030 0.000 0.913 82 V CB 1.139 32.941 31.823 -0.035 0.000 0.983 82 V HN 0.870 nan 8.190 nan 0.000 0.460 83 H N 3.087 122.161 119.070 0.007 0.000 2.538 83 H HA 0.445 5.004 4.556 0.005 0.000 0.353 83 H C -0.601 174.732 175.328 0.009 0.000 1.109 83 H CA -0.635 55.413 56.048 0.001 0.000 1.192 83 H CB 2.278 32.040 29.762 -0.000 0.000 1.555 83 H HN 0.678 nan 8.280 nan 0.000 0.518 84 E N 1.797 122.046 120.200 0.081 0.000 2.313 84 E HA 0.253 4.606 4.350 0.005 0.000 0.272 84 E C -0.304 176.318 176.600 0.036 0.000 1.038 84 E CA -0.802 55.615 56.400 0.029 0.000 0.863 84 E CB 2.090 31.785 29.700 -0.008 0.000 1.060 84 E HN 0.158 nan 8.360 nan 0.000 0.402 85 V N 2.402 122.299 119.914 -0.028 0.000 2.465 85 V HA -0.001 4.122 4.120 0.005 0.000 0.279 85 V C 1.243 177.312 176.094 -0.042 0.000 1.045 85 V CA 0.129 62.411 62.300 -0.030 0.000 0.938 85 V CB 1.198 32.967 31.823 -0.091 0.000 0.986 85 V HN 0.835 nan 8.190 nan 0.000 0.467 86 E N 3.952 124.142 120.200 -0.016 0.000 2.127 86 E HA 0.083 4.436 4.350 0.005 0.000 0.191 86 E C -0.129 176.457 176.600 -0.025 0.000 0.964 86 E CA 0.624 57.009 56.400 -0.025 0.000 0.832 86 E CB 0.735 30.420 29.700 -0.025 0.000 0.790 86 E HN 0.525 nan 8.360 nan 0.000 0.465 87 V N 1.718 121.629 119.914 -0.006 0.000 2.623 87 V HA 0.291 4.414 4.120 0.005 0.000 0.304 87 V C -0.750 175.381 176.094 0.062 0.000 1.054 87 V CA -0.943 61.368 62.300 0.019 0.000 0.882 87 V CB 1.922 33.763 31.823 0.030 0.000 1.002 87 V HN -0.055 nan 8.190 nan 0.000 0.424 88 V N 6.102 126.055 119.914 0.066 0.000 2.350 88 V HA 0.493 4.616 4.120 0.005 0.000 0.276 88 V C -0.221 175.949 176.094 0.126 0.000 1.028 88 V CA -0.236 62.136 62.300 0.119 0.000 0.860 88 V CB 1.398 33.295 31.823 0.122 0.000 0.990 88 V HN 0.713 nan 8.190 nan 0.000 0.453 89 I N 5.547 126.214 120.570 0.161 0.000 2.371 89 I HA 0.417 4.590 4.170 0.005 0.000 0.282 89 I C 0.094 176.392 176.117 0.301 0.000 1.031 89 I CA -0.173 61.227 61.300 0.167 0.000 1.180 89 I CB 1.000 39.039 38.000 0.065 0.000 1.336 89 I HN 0.503 nan 8.210 nan 0.000 0.467 90 K N 5.261 125.831 120.400 0.282 0.000 2.138 90 K HA 0.294 4.617 4.320 0.005 0.000 0.263 90 K C -0.065 176.760 176.600 0.375 0.000 0.965 90 K CA -0.680 55.785 56.287 0.297 0.000 0.868 90 K CB 0.922 33.542 32.500 0.201 0.000 1.083 90 K HN 0.480 nan 8.250 nan 0.000 0.443 91 H N 3.796 122.975 119.070 0.183 0.000 3.004 91 H HA -0.048 4.510 4.556 0.004 0.000 0.316 91 H C 0.532 175.930 175.328 0.116 0.000 1.014 91 H CA 0.660 56.728 56.048 0.034 0.000 1.454 91 H CB 0.862 30.354 29.762 -0.450 0.000 1.472 91 H HN 0.751 nan 8.280 nan 0.000 0.571 92 N N 4.460 123.194 118.700 0.057 0.000 2.573 92 N HA -0.123 4.620 4.740 0.005 0.000 0.187 92 N C 0.773 176.346 175.510 0.105 0.000 1.107 92 N CA 0.694 53.803 53.050 0.098 0.000 0.918 92 N CB -0.076 38.432 38.487 0.034 0.000 0.966 92 N HN 0.544 nan 8.380 nan 0.000 0.448 93 R N -0.890 119.729 120.500 0.198 0.000 2.432 93 R HA 0.169 4.512 4.340 0.005 0.000 0.260 93 R C -0.413 175.885 176.300 -0.005 0.000 0.935 93 R CA -0.595 55.408 56.100 -0.161 0.000 1.080 93 R CB -0.045 29.675 30.300 -0.967 0.000 1.155 93 R HN 0.124 nan 8.270 nan 0.000 0.531 94 F N 1.855 121.853 119.950 0.080 0.000 2.578 94 F HA 0.048 4.581 4.527 0.009 0.000 0.376 94 F C 0.215 176.063 175.800 0.079 0.000 1.085 94 F CA 0.270 58.332 58.000 0.103 0.000 1.260 94 F CB 0.921 39.964 39.000 0.072 0.000 1.095 94 F HN -0.267 nan 8.300 nan 0.000 0.573 95 T N 5.759 119.834 114.554 -0.798 0.000 2.815 95 T HA 0.223 4.576 4.350 0.005 0.000 0.289 95 T C 0.732 174.827 174.700 -1.009 0.000 1.000 95 T CA -0.785 60.881 62.100 -0.723 0.000 0.958 95 T CB 1.057 69.784 68.868 -0.235 0.000 0.944 95 T HN 0.793 nan 8.240 nan 0.000 0.442 96 K N 2.996 122.834 120.400 -0.936 0.000 2.281 96 K HA -0.022 4.301 4.320 0.005 0.000 0.203 96 K C 1.850 178.383 176.600 -0.112 0.000 1.046 96 K CA 1.423 57.433 56.287 -0.461 0.000 0.938 96 K CB 0.121 32.491 32.500 -0.216 0.000 0.737 96 K HN 0.666 nan 8.250 nan 0.000 0.458 97 E N -1.020 119.073 120.200 -0.177 0.000 2.150 97 E HA -0.100 4.253 4.350 0.005 0.000 0.193 97 E C 1.255 177.754 176.600 -0.169 0.000 0.985 97 E CA 1.775 58.093 56.400 -0.136 0.000 0.814 97 E CB 0.139 29.779 29.700 -0.100 0.000 0.752 97 E HN 0.582 nan 8.360 nan 0.000 0.466 98 T N -4.380 110.096 114.554 -0.130 0.000 3.009 98 T HA 0.060 4.413 4.350 0.005 0.000 0.267 98 T C 0.195 174.854 174.700 -0.069 0.000 0.942 98 T CA -0.390 61.620 62.100 -0.151 0.000 0.883 98 T CB 0.156 69.003 68.868 -0.035 0.000 1.192 98 T HN -0.019 nan 8.240 nan 0.000 0.524 99 Y N 0.996 121.147 120.300 -0.249 0.000 4.569 99 Y HA -0.114 4.436 4.550 0.001 0.000 0.237 99 Y C 0.298 176.296 175.900 0.163 0.000 1.090 99 Y CA -0.154 57.944 58.100 -0.003 0.000 2.052 99 Y CB -2.463 35.914 38.460 -0.139 0.000 1.621 99 Y HN 0.440 nan 8.280 nan 0.000 0.682 100 D N -0.295 120.230 120.400 0.208 0.000 2.372 100 D HA 0.294 4.937 4.640 0.005 0.000 0.243 100 D C 0.605 177.092 176.300 0.311 0.000 1.121 100 D CA 0.440 54.547 54.000 0.179 0.000 0.898 100 D CB 0.077 40.977 40.800 0.166 0.000 1.202 100 D HN 0.075 nan 8.370 nan 0.000 0.428 101 F N 0.304 120.320 119.950 0.110 0.000 3.074 101 F HA -0.234 4.295 4.527 0.004 0.000 0.287 101 F C 0.515 176.243 175.800 -0.120 0.000 0.932 101 F CA 0.339 58.259 58.000 -0.134 0.000 0.995 101 F CB -1.351 37.494 39.000 -0.257 0.000 0.966 101 F HN 0.336 nan 8.300 nan 0.000 0.721 102 D N 2.172 122.604 120.400 0.053 0.000 2.608 102 D HA 0.412 5.055 4.640 0.005 0.000 0.224 102 D C -0.002 176.140 176.300 -0.264 0.000 1.123 102 D CA 0.426 54.388 54.000 -0.064 0.000 1.030 102 D CB -0.036 40.824 40.800 0.101 0.000 1.093 102 D HN 0.463 nan 8.370 nan 0.000 0.497 103 I N 0.568 120.913 120.570 -0.375 0.000 2.752 103 I HA 0.667 4.840 4.170 0.005 0.000 0.295 103 I C -1.884 174.116 176.117 -0.196 0.000 1.219 103 I CA -0.621 60.459 61.300 -0.367 0.000 1.030 103 I CB 1.769 39.339 38.000 -0.718 0.000 1.259 103 I HN 0.196 nan 8.210 nan 0.000 0.423 104 A N 5.977 128.811 122.820 0.023 0.000 2.574 104 A HA 0.794 5.117 4.320 0.005 0.000 0.297 104 A C -2.034 175.731 177.584 0.303 0.000 1.062 104 A CA -0.493 51.681 52.037 0.227 0.000 0.686 104 A CB 1.989 21.053 19.000 0.107 0.000 1.285 104 A HN 0.437 nan 8.150 nan 0.000 0.403 105 V N 2.133 122.260 119.914 0.355 0.000 2.604 105 V HA 0.559 4.682 4.120 0.005 0.000 0.305 105 V C -0.721 175.532 176.094 0.266 0.000 1.043 105 V CA -0.384 62.082 62.300 0.276 0.000 0.888 105 V CB 1.567 33.493 31.823 0.172 0.000 0.995 105 V HN 0.739 nan 8.190 nan 0.000 0.429 106 L N 4.600 125.994 121.223 0.286 0.000 2.341 106 L HA 0.690 5.033 4.340 0.005 0.000 0.278 106 L C -0.182 176.809 176.870 0.202 0.000 1.005 106 L CA -0.718 54.266 54.840 0.239 0.000 0.818 106 L CB 1.696 43.889 42.059 0.223 0.000 1.259 106 L HN 0.584 nan 8.230 nan 0.000 0.418 107 R N 3.344 123.893 120.500 0.083 0.000 2.229 107 R HA 0.606 4.949 4.340 0.005 0.000 0.328 107 R C -1.127 175.126 176.300 -0.078 0.000 1.009 107 R CA -0.305 55.676 56.100 -0.199 0.000 0.864 107 R CB 0.702 30.901 30.300 -0.168 0.000 1.085 107 R HN 0.607 nan 8.270 nan 0.000 0.453 108 L N 4.815 126.010 121.223 -0.047 0.000 2.395 108 L HA 0.274 4.617 4.340 0.005 0.000 0.269 108 L C 1.279 178.229 176.870 0.135 0.000 1.133 108 L CA -0.450 54.425 54.840 0.057 0.000 0.812 108 L CB 1.092 43.164 42.059 0.021 0.000 1.125 108 L HN 0.750 nan 8.230 nan 0.000 0.452 109 K N 0.100 120.567 120.400 0.113 0.000 2.057 109 K HA -0.073 4.249 4.320 0.005 0.000 0.207 109 K C 0.592 177.306 176.600 0.191 0.000 1.049 109 K CA 1.314 57.665 56.287 0.107 0.000 0.931 109 K CB 0.029 32.562 32.500 0.055 0.000 0.714 109 K HN 0.817 nan 8.250 nan 0.000 0.440 110 T N -0.252 114.423 114.554 0.201 0.000 2.856 110 T HA 0.395 4.748 4.350 0.005 0.000 0.283 110 T C -2.820 171.884 174.700 0.007 0.000 1.008 110 T CA -2.528 59.669 62.100 0.162 0.000 0.997 110 T CB 2.086 71.010 68.868 0.094 0.000 0.992 110 T HN -0.179 nan 8.240 nan 0.000 0.454 111 P HA 0.334 nan 4.420 nan 0.000 0.275 111 P C -0.411 176.622 177.300 -0.446 0.000 1.228 111 P CA -0.555 62.019 63.100 -0.876 0.000 0.786 111 P CB 0.751 31.818 31.700 -1.055 0.000 0.927 112 I N 1.717 121.931 120.570 -0.593 0.000 2.441 112 I HA 0.091 4.264 4.170 0.005 0.000 0.287 112 I C 0.812 176.630 176.117 -0.499 0.000 1.049 112 I CA 0.216 61.245 61.300 -0.452 0.000 1.381 112 I CB 0.486 38.271 38.000 -0.359 0.000 1.409 112 I HN 0.197 nan 8.210 nan 0.000 0.523 113 T N 6.974 121.378 114.554 -0.250 0.000 2.727 113 T HA 0.353 4.706 4.350 0.005 0.000 0.298 113 T C -0.102 174.525 174.700 -0.121 0.000 0.942 113 T CA -0.393 61.548 62.100 -0.264 0.000 0.997 113 T CB -0.115 68.686 68.868 -0.113 0.000 0.917 113 T HN 0.060 nan 8.240 nan 0.000 0.487 114 F N 4.175 124.105 119.950 -0.033 0.000 2.506 114 F HA 0.508 5.038 4.527 0.004 0.000 0.351 114 F C 1.385 177.172 175.800 -0.022 0.000 1.136 114 F CA -0.804 57.181 58.000 -0.025 0.000 1.298 114 F CB 0.296 39.286 39.000 -0.016 0.000 1.145 114 F HN 0.600 nan 8.300 nan 0.000 0.593 115 R N 0.788 121.398 120.500 0.182 0.000 2.944 115 R HA 0.503 4.846 4.340 0.005 0.000 0.270 115 R C -1.359 174.957 176.300 0.026 0.000 0.989 115 R CA -1.248 54.899 56.100 0.078 0.000 0.853 115 R CB 0.645 30.975 30.300 0.051 0.000 1.430 115 R HN 0.389 nan 8.270 nan 0.000 0.450 116 M N 2.557 122.157 119.600 -0.001 0.000 2.260 116 M HA 0.126 4.609 4.480 0.005 0.000 0.348 116 M C -0.165 176.103 176.300 -0.053 0.000 1.342 116 M CA 1.108 56.386 55.300 -0.036 0.000 1.040 116 M CB -0.398 32.183 32.600 -0.031 0.000 1.810 116 M HN 0.728 nan 8.290 nan 0.000 0.453 117 N N 1.676 120.311 118.700 -0.108 0.000 2.936 117 N HA -0.147 4.596 4.740 0.005 0.000 0.236 117 N C -1.256 174.182 175.510 -0.120 0.000 0.930 117 N CA 1.079 54.044 53.050 -0.141 0.000 0.966 117 N CB -1.278 37.154 38.487 -0.090 0.000 1.090 117 N HN 0.475 nan 8.380 nan 0.000 0.592 118 V N 0.086 119.960 119.914 -0.067 0.000 2.398 118 V HA 0.843 4.966 4.120 0.005 0.000 0.282 118 V C -0.086 176.004 176.094 -0.006 0.000 1.014 118 V CA -0.183 62.123 62.300 0.010 0.000 0.838 118 V CB 1.538 33.428 31.823 0.112 0.000 1.018 118 V HN 0.379 nan 8.190 nan 0.000 0.432 119 A N 6.659 129.381 122.820 -0.163 0.000 2.604 119 A HA 0.979 5.302 4.320 0.005 0.000 0.295 119 A C -3.272 174.146 177.584 -0.276 0.000 1.067 119 A CA -1.315 50.460 52.037 -0.436 0.000 0.683 119 A CB 2.429 21.257 19.000 -0.286 0.000 1.281 119 A HN 0.444 nan 8.150 nan 0.000 0.407 120 P HA 0.503 nan 4.420 nan 0.000 0.277 120 P C -0.210 177.149 177.300 0.100 0.000 1.240 120 P CA 0.060 63.105 63.100 -0.093 0.000 0.798 120 P CB 1.566 33.155 31.700 -0.185 0.000 0.979 121 A N 1.959 124.830 122.820 0.085 0.000 2.279 121 A HA 0.452 4.775 4.320 0.005 0.000 0.303 121 A C 0.049 177.547 177.584 -0.144 0.000 1.108 121 A CA -0.460 51.455 52.037 -0.205 0.000 0.830 121 A CB 0.092 18.825 19.000 -0.445 0.000 1.106 121 A HN 0.629 nan 8.150 nan 0.000 0.493 122 C N 1.235 120.383 119.300 -0.253 0.000 2.536 122 C HA 0.498 4.961 4.460 0.005 0.000 0.396 122 C C 0.753 175.815 174.990 0.121 0.000 1.279 122 C CA -0.337 58.601 59.018 -0.133 0.000 2.148 122 C CB -0.883 26.586 27.740 -0.451 0.000 2.584 122 C HN 0.724 nan 8.230 nan 0.000 0.579 123 L N 1.713 123.048 121.223 0.186 0.000 2.448 123 L HA 0.457 4.800 4.340 0.005 0.000 0.258 123 L C 0.383 177.442 176.870 0.314 0.000 1.104 123 L CA -0.286 54.691 54.840 0.229 0.000 0.800 123 L CB 0.598 42.753 42.059 0.159 0.000 1.241 123 L HN 0.668 nan 8.230 nan 0.000 0.472 124 E N -0.163 120.098 120.200 0.102 0.000 2.207 124 E HA 0.244 4.597 4.350 0.005 0.000 0.270 124 E C 0.123 176.771 176.600 0.079 0.000 0.927 124 E CA -0.630 55.814 56.400 0.074 0.000 0.799 124 E CB 2.398 32.118 29.700 0.033 0.000 1.172 124 E HN 0.379 nan 8.360 nan 0.000 0.404 125 R N 2.098 122.625 120.500 0.044 0.000 2.088 125 R HA -0.217 4.126 4.340 0.005 0.000 0.232 125 R C 0.842 177.126 176.300 -0.027 0.000 1.136 125 R CA 2.266 58.369 56.100 0.005 0.000 0.926 125 R CB -0.122 30.177 30.300 -0.000 0.000 0.837 125 R HN 0.566 nan 8.270 nan 0.000 0.429 126 D N -0.503 119.892 120.400 -0.007 0.000 2.106 126 D HA -0.222 4.420 4.640 0.005 0.000 0.191 126 D C 1.399 177.679 176.300 -0.034 0.000 0.997 126 D CA 1.497 55.482 54.000 -0.026 0.000 0.834 126 D CB -0.585 40.213 40.800 -0.004 0.000 0.956 126 D HN 0.425 nan 8.370 nan 0.000 0.448 127 W N 1.639 122.830 121.300 -0.183 0.000 2.358 127 W HA -0.108 4.554 4.660 0.005 0.000 0.303 127 W C 2.338 178.672 176.519 -0.309 0.000 1.208 127 W CA 2.282 59.477 57.345 -0.250 0.000 1.274 127 W CB -0.412 28.880 29.460 -0.280 0.000 1.138 127 W HN -0.019 nan 8.180 nan 0.000 0.515 128 A N 0.240 122.903 122.820 -0.261 0.000 1.877 128 A HA -0.239 4.084 4.320 0.005 0.000 0.216 128 A C 1.833 179.115 177.584 -0.503 0.000 1.186 128 A CA 2.035 53.782 52.037 -0.482 0.000 0.620 128 A CB -0.885 17.995 19.000 -0.200 0.000 0.822 128 A HN 0.474 nan 8.150 nan 0.000 0.443 129 E N 0.365 120.354 120.200 -0.352 0.000 2.106 129 E HA -0.081 4.272 4.350 0.005 0.000 0.192 129 E C 1.382 177.756 176.600 -0.376 0.000 0.984 129 E CA 1.140 57.335 56.400 -0.342 0.000 0.806 129 E CB -0.101 29.459 29.700 -0.235 0.000 0.750 129 E HN 0.661 nan 8.360 nan 0.000 0.458 130 S N 0.626 116.107 115.700 -0.366 0.000 2.859 130 S HA 0.109 4.582 4.470 0.005 0.000 0.245 130 S C 0.860 175.186 174.600 -0.456 0.000 1.008 130 S CA 0.011 58.005 58.200 -0.342 0.000 1.089 130 S CB -0.371 62.684 63.200 -0.241 0.000 0.798 130 S HN 0.254 nan 8.310 nan 0.000 0.477 131 M N -0.005 119.167 119.600 -0.713 0.000 2.785 131 M HA -0.254 4.228 4.480 0.005 0.000 0.151 131 M C 1.197 176.866 176.300 -1.052 0.000 0.687 131 M CA 1.682 56.304 55.300 -1.130 0.000 0.550 131 M CB -2.291 29.784 32.600 -0.875 0.000 2.023 131 M HN 0.727 nan 8.290 nan 0.000 0.337 132 T N -3.532 110.633 114.554 -0.648 0.000 3.092 132 T HA 0.229 4.582 4.350 0.005 0.000 0.258 132 T C 0.662 175.197 174.700 -0.275 0.000 1.031 132 T CA -0.344 61.505 62.100 -0.419 0.000 0.925 132 T CB 0.437 69.114 68.868 -0.320 0.000 1.036 132 T HN 0.256 nan 8.240 nan 0.000 0.544 133 Q N 1.411 121.054 119.800 -0.261 0.000 2.471 133 Q HA 0.366 4.709 4.340 0.005 0.000 0.223 133 Q C 0.980 177.016 176.000 0.059 0.000 1.045 133 Q CA 0.002 55.775 55.803 -0.050 0.000 0.956 133 Q CB 1.036 29.798 28.738 0.041 0.000 1.249 133 Q HN 0.243 nan 8.270 nan 0.000 0.549 134 K N -0.175 120.271 120.400 0.077 0.000 2.062 134 K HA -0.060 4.263 4.320 0.005 0.000 0.205 134 K C 0.895 177.587 176.600 0.153 0.000 1.051 134 K CA 1.409 57.751 56.287 0.092 0.000 0.941 134 K CB 0.188 32.714 32.500 0.043 0.000 0.719 134 K HN 0.824 nan 8.250 nan 0.000 0.440 135 T N -3.450 111.180 114.554 0.127 0.000 2.864 135 T HA 0.729 5.082 4.350 0.005 0.000 0.289 135 T C 0.009 174.679 174.700 -0.051 0.000 1.082 135 T CA -0.838 61.271 62.100 0.015 0.000 1.009 135 T CB 2.087 70.942 68.868 -0.022 0.000 1.234 135 T HN 0.118 nan 8.240 nan 0.000 0.526 136 G N -0.615 108.018 108.800 -0.278 0.000 2.798 136 G HA2 0.717 4.680 3.960 0.005 0.000 0.286 136 G HA3 0.717 4.680 3.960 0.005 0.000 0.286 136 G C -1.753 172.906 174.900 -0.402 0.000 1.389 136 G CA -1.044 43.794 45.100 -0.437 0.000 0.894 136 G HN 0.827 nan 8.290 nan 0.000 0.488 137 I N 0.144 120.447 120.570 -0.446 0.000 2.466 137 I HA 0.458 4.631 4.170 0.005 0.000 0.289 137 I C -0.373 175.607 176.117 -0.229 0.000 1.026 137 I CA -0.934 60.242 61.300 -0.207 0.000 1.078 137 I CB 2.133 40.147 38.000 0.023 0.000 1.249 137 I HN 0.323 nan 8.210 nan 0.000 0.429 138 V N 6.022 125.869 119.914 -0.113 0.000 2.667 138 V HA 0.886 5.009 4.120 0.005 0.000 0.308 138 V C -0.392 175.727 176.094 0.042 0.000 1.048 138 V CA 0.042 62.352 62.300 0.016 0.000 0.928 138 V CB 2.072 33.986 31.823 0.150 0.000 1.004 138 V HN 0.899 nan 8.190 nan 0.000 0.444 139 S N 3.505 119.245 115.700 0.068 0.000 2.570 139 S HA 1.019 5.492 4.470 0.005 0.000 0.270 139 S C -0.459 174.143 174.600 0.003 0.000 1.149 139 S CA -0.111 58.096 58.200 0.012 0.000 0.837 139 S CB 1.640 64.844 63.200 0.007 0.000 1.124 139 S HN 2.129 nan 8.310 nan 0.000 0.465 140 G N -0.208 108.537 108.800 -0.092 0.000 2.320 140 G HA2 0.418 4.381 3.960 0.005 0.000 0.297 140 G HA3 0.418 4.381 3.960 0.005 0.000 0.297 140 G C -1.163 173.627 174.900 -0.183 0.000 1.344 140 G CA -0.822 44.238 45.100 -0.067 0.000 0.851 140 G HN 0.612 nan 8.290 nan 0.000 0.567 141 F N 1.640 121.584 119.950 -0.010 0.000 2.660 141 F HA 0.386 4.915 4.527 0.004 0.000 0.302 141 F C 1.950 177.747 175.800 -0.004 0.000 1.103 141 F CA 0.317 58.310 58.000 -0.011 0.000 1.340 141 F CB 0.610 39.602 39.000 -0.014 0.000 1.048 141 F HN 0.668 nan 8.300 nan 0.000 0.551 142 G N 0.526 109.402 108.800 0.128 0.000 2.647 142 G HA2 0.125 4.088 3.960 0.005 0.000 0.271 142 G HA3 0.125 4.088 3.960 0.005 0.000 0.271 142 G C 0.134 175.069 174.900 0.057 0.000 1.300 142 G CA -0.743 44.410 45.100 0.089 0.000 0.997 142 G HN 0.174 nan 8.290 nan 0.000 0.533 143 R N -0.951 119.577 120.500 0.046 0.000 2.640 143 R HA 0.112 4.455 4.340 0.005 0.000 0.270 143 R C 1.526 177.806 176.300 -0.032 0.000 1.024 143 R CA 0.716 56.833 56.100 0.028 0.000 1.085 143 R CB 0.238 30.565 30.300 0.045 0.000 0.963 143 R HN 0.642 nan 8.270 nan 0.000 0.426 144 T N -1.423 113.082 114.554 -0.082 0.000 3.081 144 T HA 0.054 4.407 4.350 0.005 0.000 0.255 144 T C 0.170 174.491 174.700 -0.632 0.000 1.113 144 T CA 0.490 62.415 62.100 -0.292 0.000 1.082 144 T CB -0.095 68.599 68.868 -0.290 0.000 0.939 144 T HN 0.675 nan 8.240 nan 0.000 0.506 148 K N 0.734 121.186 120.400 0.087 0.000 2.358 148 K HA 0.319 4.641 4.320 0.005 0.000 0.197 148 K C 0.781 177.428 176.600 0.079 0.000 1.025 148 K CA 0.271 56.597 56.287 0.064 0.000 1.104 148 K CB 1.559 34.082 32.500 0.039 0.000 0.855 148 K HN 0.022 nan 8.250 nan 0.000 0.531 149 G N 2.355 111.231 108.800 0.128 0.000 2.621 149 G HA2 0.153 4.116 3.960 0.005 0.000 0.271 149 G HA3 0.153 4.116 3.960 0.005 0.000 0.271 149 G C -0.170 174.790 174.900 0.100 0.000 1.236 149 G CA -0.663 44.524 45.100 0.145 0.000 0.958 149 G HN 0.218 nan 8.290 nan 0.000 0.512 150 R N -0.813 119.743 120.500 0.093 0.000 2.608 150 R HA 0.468 4.811 4.340 0.005 0.000 0.255 150 R C -0.156 176.187 176.300 0.071 0.000 1.086 150 R CA -0.678 55.467 56.100 0.073 0.000 1.125 150 R CB 0.478 30.817 30.300 0.064 0.000 1.193 150 R HN 0.391 nan 8.270 nan 0.000 0.553 151 Q N 0.717 120.560 119.800 0.073 0.000 2.428 151 Q HA 0.027 4.370 4.340 0.005 0.000 0.276 151 Q C -0.667 175.388 176.000 0.092 0.000 1.059 151 Q CA 0.483 56.337 55.803 0.085 0.000 0.923 151 Q CB 0.837 29.629 28.738 0.089 0.000 1.283 151 Q HN 0.595 nan 8.270 nan 0.000 0.447 152 S N 0.229 115.999 115.700 0.117 0.000 2.525 152 S HA 0.240 4.712 4.470 0.005 0.000 0.278 152 S C 0.665 175.399 174.600 0.224 0.000 1.234 152 S CA -0.070 58.202 58.200 0.121 0.000 1.058 152 S CB 0.713 63.949 63.200 0.060 0.000 0.983 152 S HN 0.781 nan 8.310 nan 0.000 0.495 153 T N 2.241 116.898 114.554 0.172 0.000 3.081 153 T HA 0.278 4.631 4.350 0.005 0.000 0.255 153 T C 0.537 175.412 174.700 0.292 0.000 1.113 153 T CA 0.015 62.236 62.100 0.201 0.000 1.082 153 T CB 0.002 68.934 68.868 0.106 0.000 0.939 153 T HN 0.380 nan 8.240 nan 0.000 0.506 154 R N 1.216 121.826 120.500 0.184 0.000 2.514 154 R HA 0.510 4.853 4.340 0.005 0.000 0.301 154 R C -0.843 175.301 176.300 -0.259 0.000 0.962 154 R CA -1.222 54.908 56.100 0.051 0.000 0.882 154 R CB 1.617 31.913 30.300 -0.007 0.000 1.143 154 R HN 0.244 nan 8.270 nan 0.000 0.452 155 L N 2.964 123.835 121.223 -0.587 0.000 2.410 155 L HA 0.206 4.549 4.340 0.005 0.000 0.273 155 L C -0.303 176.283 176.870 -0.472 0.000 1.144 155 L CA 0.780 54.987 54.840 -1.056 0.000 0.863 155 L CB 0.160 41.643 42.059 -0.960 0.000 1.140 155 L HN 0.429 nan 8.230 nan 0.000 0.463 156 K N 6.023 126.191 120.400 -0.387 0.000 2.295 156 K HA 0.769 5.092 4.320 0.005 0.000 0.239 156 K C -0.781 175.726 176.600 -0.154 0.000 0.991 156 K CA -0.838 55.325 56.287 -0.208 0.000 0.845 156 K CB 2.066 34.477 32.500 -0.148 0.000 1.197 156 K HN 0.763 nan 8.250 nan 0.000 0.441 157 M N 0.130 119.673 119.600 -0.096 0.000 2.631 157 M HA 0.698 5.181 4.480 0.005 0.000 0.288 157 M C -1.736 174.545 176.300 -0.032 0.000 1.260 157 M CA -1.234 54.035 55.300 -0.052 0.000 0.842 157 M CB 1.976 34.552 32.600 -0.040 0.000 1.743 157 M HN 0.452 nan 8.290 nan 0.000 0.461 158 L N 0.715 121.929 121.223 -0.015 0.000 2.526 158 L HA 0.517 4.860 4.340 0.005 0.000 0.263 158 L C -1.502 175.356 176.870 -0.020 0.000 0.943 158 L CA -0.006 54.828 54.840 -0.011 0.000 0.859 158 L CB 2.548 44.607 42.059 -0.000 0.000 1.313 158 L HN 0.964 nan 8.230 nan 0.000 0.406 159 E N 3.119 123.310 120.200 -0.016 0.000 2.223 159 E HA 0.557 4.910 4.350 0.005 0.000 0.282 159 E C -1.109 175.469 176.600 -0.037 0.000 1.046 159 E CA -0.534 55.847 56.400 -0.032 0.000 0.857 159 E CB 0.989 30.683 29.700 -0.010 0.000 1.055 159 E HN 0.534 nan 8.360 nan 0.000 0.409 160 V N 2.776 122.639 119.914 -0.084 0.000 2.407 160 V HA 0.509 4.632 4.120 0.005 0.000 0.291 160 V C -2.571 173.460 176.094 -0.106 0.000 1.018 160 V CA -2.835 59.428 62.300 -0.062 0.000 0.842 160 V CB 1.104 32.907 31.823 -0.033 0.000 0.996 160 V HN 0.575 nan 8.190 nan 0.000 0.426 161 P HA 0.223 nan 4.420 nan 0.000 0.269 161 P C -0.872 176.408 177.300 -0.033 0.000 1.209 161 P CA 0.174 63.265 63.100 -0.015 0.000 0.776 161 P CB 0.178 31.894 31.700 0.026 0.000 0.876 162 Y N 0.755 121.053 120.300 -0.002 0.000 2.411 162 Y HA 0.177 4.730 4.550 0.004 0.000 0.333 162 Y C 0.781 176.639 175.900 -0.071 0.000 1.186 162 Y CA 0.398 58.487 58.100 -0.017 0.000 1.381 162 Y CB 0.399 38.812 38.460 -0.079 0.000 1.273 162 Y HN 0.056 nan 8.280 nan 0.000 0.546 163 V N 3.593 123.536 119.914 0.048 0.000 2.435 163 V HA 0.077 4.200 4.120 0.005 0.000 0.290 163 V C -0.300 175.731 176.094 -0.105 0.000 1.030 163 V CA -1.252 60.949 62.300 -0.164 0.000 0.881 163 V CB 1.567 33.065 31.823 -0.542 0.000 0.983 163 V HN 0.750 nan 8.190 nan 0.000 0.445 164 D N 3.121 123.454 120.400 -0.112 0.000 2.533 164 D HA -0.046 4.597 4.640 0.005 0.000 0.236 164 D C 1.363 177.624 176.300 -0.065 0.000 1.137 164 D CA 0.389 54.345 54.000 -0.073 0.000 0.867 164 D CB 0.645 41.410 40.800 -0.058 0.000 1.170 164 D HN 0.517 nan 8.370 nan 0.000 0.474 165 R N 3.484 123.960 120.500 -0.039 0.000 2.096 165 R HA -0.259 4.084 4.340 0.005 0.000 0.240 165 R C 1.946 178.243 176.300 -0.005 0.000 1.139 165 R CA 2.014 58.105 56.100 -0.015 0.000 0.952 165 R CB -0.258 30.033 30.300 -0.015 0.000 0.854 165 R HN 0.710 nan 8.270 nan 0.000 0.436 166 N N -0.554 118.141 118.700 -0.009 0.000 2.084 166 N HA -0.150 4.593 4.740 0.005 0.000 0.190 166 N C 1.349 176.871 175.510 0.020 0.000 1.030 166 N CA 1.895 54.948 53.050 0.005 0.000 0.849 166 N CB -0.025 38.462 38.487 0.001 0.000 1.012 166 N HN 0.220 nan 8.380 nan 0.000 0.423 167 S N 0.468 116.174 115.700 0.010 0.000 2.382 167 S HA -0.155 4.318 4.470 0.005 0.000 0.228 167 S C 2.387 177.040 174.600 0.088 0.000 1.027 167 S CA 1.010 59.238 58.200 0.046 0.000 0.991 167 S CB -0.898 62.315 63.200 0.022 0.000 0.823 167 S HN 0.585 nan 8.310 nan 0.000 0.469 168 c N 2.580 121.188 118.600 0.013 0.000 2.413 168 c HA -0.092 4.481 4.570 0.005 0.000 0.278 168 c C 2.556 176.712 174.090 0.110 0.000 1.224 168 c CA 1.156 57.518 56.329 0.055 0.000 1.732 168 c CB -1.160 41.345 42.510 -0.007 0.000 2.050 168 c HN 0.560 nan 8.230 nan 0.000 0.463 169 K N 0.226 120.670 120.400 0.074 0.000 2.063 169 K HA -0.137 4.186 4.320 0.005 0.000 0.208 169 K C 1.930 178.576 176.600 0.077 0.000 1.048 169 K CA 1.618 57.951 56.287 0.076 0.000 0.928 169 K CB -0.343 32.189 32.500 0.054 0.000 0.713 169 K HN 0.563 nan 8.250 nan 0.000 0.442 170 L N 0.953 122.220 121.223 0.074 0.000 2.083 170 L HA -0.196 4.147 4.340 0.005 0.000 0.209 170 L C 2.656 179.571 176.870 0.075 0.000 1.083 170 L CA 1.442 56.320 54.840 0.065 0.000 0.752 170 L CB -0.584 41.512 42.059 0.061 0.000 0.899 170 L HN 0.302 nan 8.230 nan 0.000 0.433 171 S N -1.955 113.819 115.700 0.123 0.000 2.406 171 S HA -0.074 4.399 4.470 0.005 0.000 0.228 171 S C 1.291 175.938 174.600 0.078 0.000 1.020 171 S CA 0.242 58.506 58.200 0.106 0.000 0.965 171 S CB -0.238 63.074 63.200 0.187 0.000 0.798 171 S HN 0.249 nan 8.310 nan 0.000 0.488 172 S N 0.980 116.748 115.700 0.113 0.000 2.549 172 S HA 0.357 4.830 4.470 0.005 0.000 0.279 172 S C 0.812 175.450 174.600 0.063 0.000 1.321 172 S CA -0.512 57.775 58.200 0.145 0.000 1.054 172 S CB 0.731 64.068 63.200 0.228 0.000 0.899 172 S HN 0.462 nan 8.310 nan 0.000 0.497 173 S N 3.599 119.298 115.700 -0.002 0.000 2.558 173 S HA 0.246 4.719 4.470 0.005 0.000 0.217 173 S C -0.359 173.838 174.600 -0.672 0.000 0.975 173 S CA 0.233 58.217 58.200 -0.360 0.000 0.912 173 S CB -0.138 62.737 63.200 -0.540 0.000 0.776 173 S HN 0.638 nan 8.310 nan 0.000 0.526 174 F N 0.106 120.122 119.950 0.109 0.000 2.593 174 F HA 0.505 5.033 4.527 0.001 0.000 0.320 174 F C 0.013 175.892 175.800 0.132 0.000 1.060 174 F CA -1.491 56.542 58.000 0.057 0.000 0.940 174 F CB 0.772 39.716 39.000 -0.093 0.000 1.268 174 F HN -0.121 nan 8.300 nan 0.000 0.475 175 I N 3.558 124.277 120.570 0.247 0.000 2.683 175 I HA 0.054 4.227 4.170 0.005 0.000 0.286 175 I C -0.702 175.576 176.117 0.268 0.000 1.175 175 I CA 0.058 61.473 61.300 0.191 0.000 1.429 175 I CB 0.184 38.254 38.000 0.118 0.000 1.371 175 I HN 0.277 nan 8.210 nan 0.000 0.569 176 I N 7.913 128.611 120.570 0.214 0.000 2.361 176 I HA 0.115 4.288 4.170 0.005 0.000 0.282 176 I C 0.857 177.053 176.117 0.131 0.000 1.075 176 I CA -0.266 61.156 61.300 0.204 0.000 1.205 176 I CB 0.146 38.233 38.000 0.145 0.000 1.406 176 I HN 0.581 nan 8.210 nan 0.000 0.481 177 T N 2.549 117.180 114.554 0.128 0.000 2.748 177 T HA 0.034 4.387 4.350 0.005 0.000 0.304 177 T C 1.239 175.955 174.700 0.027 0.000 1.041 177 T CA -0.309 61.827 62.100 0.061 0.000 1.033 177 T CB 0.863 69.751 68.868 0.033 0.000 0.995 177 T HN 0.658 nan 8.240 nan 0.000 0.536 178 Q N 0.762 120.549 119.800 -0.022 0.000 2.500 178 Q HA -0.120 4.223 4.340 0.005 0.000 0.213 178 Q C 0.469 176.422 176.000 -0.079 0.000 0.974 178 Q CA 1.082 56.858 55.803 -0.045 0.000 0.918 178 Q CB -0.282 28.418 28.738 -0.064 0.000 0.980 178 Q HN 0.655 nan 8.270 nan 0.000 0.505 179 N N 0.178 118.817 118.700 -0.102 0.000 2.268 179 N HA 0.244 4.987 4.740 0.005 0.000 0.204 179 N C -0.244 175.327 175.510 0.102 0.000 1.124 179 N CA 0.297 53.303 53.050 -0.074 0.000 0.838 179 N CB 0.402 38.762 38.487 -0.212 0.000 0.994 179 N HN 0.342 nan 8.380 nan 0.000 0.489 180 M N 0.011 119.675 119.600 0.106 0.000 2.658 180 M HA 0.524 5.007 4.480 0.005 0.000 0.295 180 M C -1.199 175.216 176.300 0.191 0.000 1.248 180 M CA -1.084 54.284 55.300 0.114 0.000 0.843 180 M CB 2.590 35.243 32.600 0.088 0.000 1.749 180 M HN -0.053 nan 8.290 nan 0.000 0.464 181 F N -1.417 118.544 119.950 0.018 0.000 2.678 181 F HA 0.777 5.307 4.527 0.006 0.000 0.308 181 F C -1.741 174.071 175.800 0.020 0.000 1.118 181 F CA -1.246 56.757 58.000 0.005 0.000 0.959 181 F CB 0.730 39.733 39.000 0.005 0.000 1.305 181 F HN 0.549 nan 8.300 nan 0.000 0.443 182 c N 2.414 121.107 118.600 0.154 0.000 2.364 182 c HA 0.986 5.558 4.570 0.005 0.000 0.356 182 c C 0.153 174.326 174.090 0.138 0.000 1.201 182 c CA 0.199 56.554 56.329 0.043 0.000 2.227 182 c CB 0.568 43.040 42.510 -0.064 0.000 2.387 182 c HN 1.118 nan 8.230 nan 0.000 0.546 183 A N 1.846 124.753 122.820 0.144 0.000 2.547 183 A HA 0.935 5.258 4.320 0.005 0.000 0.297 183 A C -0.182 177.518 177.584 0.194 0.000 1.056 183 A CA 0.405 52.500 52.037 0.098 0.000 0.688 183 A CB 1.148 20.101 19.000 -0.078 0.000 1.282 183 A HN 2.044 nan 8.150 nan 0.000 0.400 184 G N -0.080 108.805 108.800 0.142 0.000 2.295 184 G HA2 0.379 4.342 3.960 0.005 0.000 0.155 184 G HA3 0.379 4.342 3.960 0.005 0.000 0.155 184 G C 0.969 176.011 174.900 0.236 0.000 1.307 184 G CA 0.720 45.943 45.100 0.206 0.000 1.140 184 G HN 2.015 nan 8.290 nan 0.000 0.470 185 T N -0.498 114.051 114.554 -0.008 0.000 2.814 185 T HA -0.230 4.123 4.350 0.005 0.000 0.264 185 T C 1.239 175.942 174.700 0.004 0.000 1.050 185 T CA 2.227 64.319 62.100 -0.013 0.000 1.147 185 T CB -0.379 68.487 68.868 -0.004 0.000 0.833 185 T HN 0.690 nan 8.240 nan 0.000 0.498 186 K N 1.831 122.244 120.400 0.021 0.000 2.472 186 K HA -0.044 4.279 4.320 0.005 0.000 0.280 186 K C 0.125 176.740 176.600 0.024 0.000 1.028 186 K CA -0.058 56.244 56.287 0.026 0.000 1.045 186 K CB 0.307 32.828 32.500 0.034 0.000 0.902 186 K HN 0.170 nan 8.250 nan 0.000 0.478 187 Q N 3.976 123.792 119.800 0.027 0.000 3.107 187 Q HA 0.032 4.375 4.340 0.005 0.000 0.268 187 Q C -0.971 175.047 176.000 0.029 0.000 1.382 187 Q CA 0.783 56.606 55.803 0.033 0.000 0.927 187 Q CB -0.152 28.616 28.738 0.049 0.000 1.755 187 Q HN 0.510 nan 8.270 nan 0.000 0.545 188 E N 1.053 121.268 120.200 0.026 0.000 2.291 188 E HA 0.440 4.793 4.350 0.005 0.000 0.276 188 E C -1.436 175.184 176.600 0.034 0.000 0.896 188 E CA -0.485 55.929 56.400 0.023 0.000 0.774 188 E CB 1.734 31.449 29.700 0.025 0.000 1.227 188 E HN 0.121 nan 8.360 nan 0.000 0.413 189 D N 0.921 121.338 120.400 0.028 0.000 2.884 189 D HA 0.334 4.977 4.640 0.005 0.000 0.255 189 D C -1.333 174.986 176.300 0.032 0.000 1.142 189 D CA -0.309 53.718 54.000 0.044 0.000 0.726 189 D CB 1.296 42.113 40.800 0.028 0.000 1.436 189 D HN 0.460 nan 8.370 nan 0.000 0.441 190 A N 0.563 123.415 122.820 0.053 0.000 2.346 190 A HA 0.635 4.958 4.320 0.005 0.000 0.255 190 A C 0.372 177.957 177.584 0.001 0.000 1.113 190 A CA 0.154 52.211 52.037 0.034 0.000 0.798 190 A CB 0.369 19.397 19.000 0.047 0.000 1.073 190 A HN 0.784 nan 8.150 nan 0.000 0.502 191 c N -1.935 116.668 118.600 0.005 0.000 3.292 191 c HA 0.504 5.077 4.570 0.005 0.000 0.369 191 c C -0.292 173.818 174.090 0.034 0.000 1.664 191 c CA -0.483 55.853 56.329 0.013 0.000 1.204 191 c CB 0.743 43.260 42.510 0.013 0.000 1.978 191 c HN 0.991 nan 8.230 nan 0.000 0.435 192 Q N 0.181 120.011 119.800 0.049 0.000 2.361 192 Q HA 0.404 4.747 4.340 0.005 0.000 0.276 192 Q C 1.051 177.100 176.000 0.081 0.000 1.022 192 Q CA 1.687 57.535 55.803 0.075 0.000 0.898 192 Q CB 0.569 29.353 28.738 0.076 0.000 1.246 192 Q HN 1.491 nan 8.270 nan 0.000 0.410 193 G N 3.605 112.463 108.800 0.097 0.000 2.279 193 G HA2 -0.217 3.746 3.960 0.005 0.000 0.223 193 G HA3 -0.217 3.746 3.960 0.005 0.000 0.223 193 G C 0.454 175.398 174.900 0.072 0.000 1.015 193 G CA 0.247 45.401 45.100 0.090 0.000 0.621 193 G HN 0.731 nan 8.290 nan 0.000 0.506 194 D N 1.363 121.804 120.400 0.068 0.000 2.323 194 D HA 0.176 4.819 4.640 0.005 0.000 0.209 194 D C 1.367 177.697 176.300 0.049 0.000 0.973 194 D CA 0.858 54.895 54.000 0.060 0.000 0.874 194 D CB 0.016 40.847 40.800 0.051 0.000 0.930 194 D HN 0.416 nan 8.370 nan 0.000 0.521 195 S N -0.280 115.456 115.700 0.060 0.000 2.573 195 S HA 0.269 4.741 4.470 0.005 0.000 0.297 195 S C 1.593 176.171 174.600 -0.037 0.000 1.280 195 S CA 0.688 58.928 58.200 0.067 0.000 1.061 195 S CB 0.857 64.187 63.200 0.216 0.000 0.812 195 S HN 0.463 nan 8.310 nan 0.000 0.500 196 G N 2.051 110.823 108.800 -0.046 0.000 2.199 196 G HA2 -0.196 3.767 3.960 0.005 0.000 0.254 196 G HA3 -0.196 3.767 3.960 0.005 0.000 0.254 196 G C 0.457 175.356 174.900 -0.001 0.000 0.982 196 G CA 0.008 45.057 45.100 -0.086 0.000 0.632 196 G HN 1.147 nan 8.290 nan 0.000 0.529 197 G N 0.365 109.191 108.800 0.043 0.000 2.653 197 G HA2 0.579 4.542 3.960 0.005 0.000 0.265 197 G HA3 0.579 4.542 3.960 0.005 0.000 0.265 197 G C -2.252 172.741 174.900 0.156 0.000 1.237 197 G CA -0.401 44.757 45.100 0.095 0.000 0.946 197 G HN 0.304 nan 8.290 nan 0.000 0.522 198 P HA 0.185 nan 4.420 nan 0.000 0.284 198 P C -0.816 176.617 177.300 0.222 0.000 1.253 198 P CA -0.115 63.107 63.100 0.203 0.000 0.800 198 P CB 1.028 32.869 31.700 0.235 0.000 0.961 199 H N 2.991 122.130 119.070 0.116 0.000 2.970 199 H HA 0.443 5.002 4.556 0.005 0.000 0.315 199 H C -1.304 174.045 175.328 0.035 0.000 0.992 199 H CA -0.710 55.358 56.048 0.033 0.000 1.363 199 H CB 0.905 30.620 29.762 -0.078 0.000 1.532 199 H HN 0.194 nan 8.280 nan 0.000 0.514 200 V N 2.671 122.506 119.914 -0.131 0.000 3.019 200 V HA 0.742 4.865 4.120 0.005 0.000 0.317 200 V C -0.261 175.800 176.094 -0.055 0.000 1.094 200 V CA -0.742 61.537 62.300 -0.035 0.000 1.000 200 V CB 1.897 33.628 31.823 -0.153 0.000 1.060 200 V HN 0.700 nan 8.190 nan 0.000 0.443 201 T N 2.354 116.947 114.554 0.064 0.000 2.841 201 T HA 0.511 4.864 4.350 0.005 0.000 0.285 201 T C -0.404 174.307 174.700 0.018 0.000 0.991 201 T CA -0.448 61.691 62.100 0.064 0.000 0.966 201 T CB 1.393 70.358 68.868 0.161 0.000 0.962 201 T HN 0.936 nan 8.240 nan 0.000 0.438 202 R N 2.544 122.951 120.500 -0.156 0.000 2.390 202 R HA 0.545 4.888 4.340 0.005 0.000 0.291 202 R C -1.460 174.838 176.300 -0.004 0.000 1.070 202 R CA -0.405 55.456 56.100 -0.399 0.000 1.014 202 R CB 0.414 30.308 30.300 -0.677 0.000 1.007 202 R HN 0.574 nan 8.270 nan 0.000 0.466 203 F N 4.553 124.476 119.950 -0.044 0.000 2.745 203 F HA 0.251 4.781 4.527 0.005 0.000 0.343 203 F C -0.612 175.256 175.800 0.113 0.000 1.196 203 F CA -0.635 57.422 58.000 0.095 0.000 1.021 203 F CB 0.983 40.141 39.000 0.263 0.000 1.297 203 F HN 0.734 nan 8.300 nan 0.000 0.486 204 K N 5.144 125.288 120.400 -0.427 0.000 3.096 204 K HA -0.250 4.073 4.320 0.005 0.000 0.266 204 K C -0.239 176.321 176.600 -0.067 0.000 1.043 204 K CA 1.163 57.294 56.287 -0.260 0.000 0.758 204 K CB -0.958 31.398 32.500 -0.241 0.000 1.260 204 K HN 0.924 nan 8.250 nan 0.000 0.481 205 D N -2.203 118.152 120.400 -0.075 0.000 3.006 205 D HA -0.122 4.521 4.640 0.005 0.000 0.205 205 D C -0.508 175.839 176.300 0.080 0.000 1.075 205 D CA 1.925 55.934 54.000 0.015 0.000 1.000 205 D CB -0.858 39.976 40.800 0.057 0.000 1.097 205 D HN 0.420 nan 8.370 nan 0.000 0.426 206 T N 0.700 115.262 114.554 0.014 0.000 2.807 206 T HA 0.473 4.826 4.350 0.005 0.000 0.279 206 T C -0.334 174.263 174.700 -0.171 0.000 0.993 206 T CA -0.423 61.673 62.100 -0.007 0.000 0.970 206 T CB 1.135 69.978 68.868 -0.043 0.000 0.950 206 T HN -0.107 nan 8.240 nan 0.000 0.441 207 Y N 2.283 122.396 120.300 -0.311 0.000 2.341 207 Y HA 0.554 5.107 4.550 0.005 0.000 0.340 207 Y C -0.232 175.306 175.900 -0.603 0.000 0.997 207 Y CA -1.202 56.658 58.100 -0.400 0.000 1.149 207 Y CB 0.472 38.522 38.460 -0.683 0.000 1.171 207 Y HN 0.540 nan 8.280 nan 0.000 0.494 208 F N 1.338 121.245 119.950 -0.071 0.000 2.492 208 F HA 0.520 5.049 4.527 0.004 0.000 0.327 208 F C -0.202 175.566 175.800 -0.053 0.000 1.079 208 F CA -1.378 56.602 58.000 -0.034 0.000 0.967 208 F CB 1.204 40.255 39.000 0.085 0.000 1.169 208 F HN 0.041 nan 8.300 nan 0.000 0.472 209 V N 1.861 121.861 119.914 0.143 0.000 2.529 209 V HA 0.104 4.227 4.120 0.005 0.000 0.292 209 V C 0.624 176.842 176.094 0.206 0.000 1.028 209 V CA 0.635 63.010 62.300 0.126 0.000 1.074 209 V CB 0.441 32.342 31.823 0.130 0.000 0.958 209 V HN 1.044 nan 8.190 nan 0.000 0.481 210 T N 0.372 115.086 114.554 0.266 0.000 2.986 210 T HA 0.498 4.851 4.350 0.005 0.000 0.264 210 T C 0.557 175.452 174.700 0.324 0.000 0.964 210 T CA 0.382 62.648 62.100 0.276 0.000 0.895 210 T CB 0.805 69.855 68.868 0.304 0.000 1.163 210 T HN 1.043 nan 8.240 nan 0.000 0.517 211 G N 0.535 109.552 108.800 0.362 0.000 2.559 211 G HA2 0.634 4.597 3.960 0.005 0.000 0.291 211 G HA3 0.634 4.597 3.960 0.005 0.000 0.291 211 G C -2.215 172.868 174.900 0.305 0.000 1.424 211 G CA -0.948 44.353 45.100 0.335 0.000 0.786 211 G HN 0.297 nan 8.290 nan 0.000 0.485 212 I N 0.700 121.427 120.570 0.261 0.000 2.466 212 I HA 0.286 4.459 4.170 0.005 0.000 0.289 212 I C 0.108 176.335 176.117 0.184 0.000 1.026 212 I CA -1.075 60.345 61.300 0.201 0.000 1.078 212 I CB 2.283 40.341 38.000 0.098 0.000 1.249 212 I HN 0.219 nan 8.210 nan 0.000 0.429 213 V N 5.142 125.163 119.914 0.178 0.000 2.539 213 V HA -0.067 4.056 4.120 0.005 0.000 0.300 213 V C 0.938 176.995 176.094 -0.062 0.000 1.019 213 V CA 0.800 63.063 62.300 -0.062 0.000 1.160 213 V CB 0.777 32.608 31.823 0.012 0.000 0.901 213 V HN 0.971 nan 8.190 nan 0.000 0.481 214 S N 5.056 120.640 115.700 -0.193 0.000 2.694 214 S HA 0.335 4.808 4.470 0.005 0.000 0.225 214 S C 0.139 174.905 174.600 0.277 0.000 1.012 214 S CA 0.285 58.560 58.200 0.125 0.000 0.896 214 S CB 0.415 63.708 63.200 0.155 0.000 0.838 214 S HN 0.909 nan 8.310 nan 0.000 0.604 215 W N -0.671 120.537 121.300 -0.153 0.000 2.733 215 W HA 0.582 5.250 4.660 0.013 0.000 0.441 215 W C -0.453 175.942 176.519 -0.206 0.000 1.036 215 W CA -0.358 56.879 57.345 -0.180 0.000 1.208 215 W CB 0.193 29.495 29.460 -0.263 0.000 1.454 215 W HN 0.563 nan 8.180 nan 0.000 0.610 216 G N 0.065 108.919 108.800 0.089 0.000 2.322 216 G HA2 0.404 4.367 3.960 0.005 0.000 0.295 216 G HA3 0.404 4.367 3.960 0.005 0.000 0.295 216 G C -1.968 173.039 174.900 0.177 0.000 1.369 216 G CA -0.891 44.137 45.100 -0.119 0.000 0.821 216 G HN 0.511 nan 8.290 nan 0.000 0.536 220 c N -0.179 118.431 118.600 0.017 0.000 2.716 220 c HA 0.716 5.289 4.570 0.005 0.000 0.366 220 c C 0.914 175.012 174.090 0.012 0.000 1.073 220 c CA 0.493 56.829 56.329 0.012 0.000 1.260 220 c CB 0.268 42.791 42.510 0.022 0.000 1.755 220 c HN 2.529 nan 8.230 nan 0.000 0.475 221 A N 2.609 125.429 122.820 -0.000 0.000 2.860 221 A HA -0.217 4.106 4.320 0.005 0.000 0.267 221 A C 1.188 178.763 177.584 -0.015 0.000 1.421 221 A CA 1.705 53.742 52.037 -0.000 0.000 0.831 221 A CB -1.482 17.531 19.000 0.021 0.000 1.041 221 A HN 0.929 nan 8.150 nan 0.000 0.623 222 R N -0.986 119.495 120.500 -0.032 0.000 0.606 222 R HA 0.339 4.682 4.340 0.005 0.000 0.045 222 R C 2.079 178.330 176.300 -0.081 0.000 0.455 222 R CA 0.697 56.773 56.100 -0.040 0.000 2.173 222 R CB -0.652 29.630 30.300 -0.031 0.000 0.492 222 R HN 1.426 nan 8.270 nan 0.000 0.806 223 G N 1.174 109.860 108.800 -0.191 0.000 2.320 223 G HA2 -0.313 3.650 3.960 0.005 0.000 0.293 223 G HA3 -0.313 3.650 3.960 0.005 0.000 0.293 223 G C -0.096 174.576 174.900 -0.381 0.000 1.023 223 G CA 1.374 46.336 45.100 -0.231 0.000 0.692 223 G HN 0.203 nan 8.290 nan 0.000 0.540 224 K N -0.869 119.268 120.400 -0.438 0.000 2.318 224 K HA 0.656 4.979 4.320 0.005 0.000 0.249 224 K C -0.781 175.469 176.600 -0.583 0.000 0.942 224 K CA -0.754 55.287 56.287 -0.410 0.000 0.808 224 K CB 1.708 34.115 32.500 -0.155 0.000 1.189 224 K HN 0.149 nan 8.250 nan 0.000 0.428 225 Y N -1.101 119.174 120.300 -0.042 0.000 2.675 225 Y HA 0.527 5.079 4.550 0.004 0.000 0.328 225 Y C 1.067 176.889 175.900 -0.130 0.000 1.092 225 Y CA -1.052 57.017 58.100 -0.052 0.000 1.190 225 Y CB 1.115 39.557 38.460 -0.030 0.000 1.350 225 Y HN 0.663 nan 8.280 nan 0.000 0.525 226 G N 1.372 110.231 108.800 0.099 0.000 2.338 226 G HA2 0.518 4.481 3.960 0.005 0.000 0.298 226 G HA3 0.518 4.481 3.960 0.005 0.000 0.298 226 G C -0.925 173.772 174.900 -0.338 0.000 1.140 226 G CA -0.428 44.588 45.100 -0.140 0.000 0.860 226 G HN 0.319 nan 8.290 nan 0.000 0.470 227 I N 2.044 122.162 120.570 -0.753 0.000 2.336 227 I HA 0.353 4.525 4.170 0.005 0.000 0.292 227 I C -0.790 174.731 176.117 -0.993 0.000 0.991 227 I CA -1.113 59.656 61.300 -0.885 0.000 1.227 227 I CB 0.687 37.775 38.000 -1.520 0.000 1.366 227 I HN 0.343 nan 8.210 nan 0.000 0.466 228 Y N 2.792 122.656 120.300 -0.728 0.000 2.485 228 Y HA 0.378 4.932 4.550 0.006 0.000 0.345 228 Y C 0.855 176.449 175.900 -0.510 0.000 0.998 228 Y CA -0.874 56.811 58.100 -0.692 0.000 1.059 228 Y CB 1.604 39.356 38.460 -1.179 0.000 1.234 228 Y HN 0.429 nan 8.280 nan 0.000 0.461 229 T N 2.302 116.828 114.554 -0.047 0.000 2.901 229 T HA 0.067 4.420 4.350 0.005 0.000 0.301 229 T C 0.040 174.897 174.700 0.262 0.000 1.012 229 T CA -0.536 61.622 62.100 0.097 0.000 1.135 229 T CB 0.223 69.128 68.868 0.063 0.000 0.936 229 T HN 0.389 nan 8.240 nan 0.000 0.539 230 K N 3.690 124.322 120.400 0.386 0.000 2.171 230 K HA 0.194 4.517 4.320 0.005 0.000 0.274 230 K C 1.098 177.945 176.600 0.410 0.000 1.110 230 K CA -0.317 56.246 56.287 0.460 0.000 0.952 230 K CB -0.181 32.490 32.500 0.287 0.000 1.309 230 K HN 0.387 nan 8.250 nan 0.000 0.414 231 V N 2.682 122.826 119.914 0.383 0.000 2.324 231 V HA -0.317 3.806 4.120 0.005 0.000 0.250 231 V C 2.243 178.498 176.094 0.268 0.000 1.060 231 V CA 2.494 65.004 62.300 0.351 0.000 1.042 231 V CB -0.786 31.203 31.823 0.276 0.000 0.650 231 V HN 0.937 nan 8.190 nan 0.000 0.450 232 T N -1.015 113.617 114.554 0.129 0.000 2.897 232 T HA -0.147 4.206 4.350 0.005 0.000 0.271 232 T C 1.725 176.423 174.700 -0.003 0.000 1.084 232 T CA 1.350 63.477 62.100 0.045 0.000 1.123 232 T CB -0.451 68.388 68.868 -0.049 0.000 0.865 232 T HN 0.519 nan 8.240 nan 0.000 0.496 233 A N 0.169 122.934 122.820 -0.091 0.000 2.167 233 A HA 0.409 4.732 4.320 0.005 0.000 0.214 233 A C 1.150 178.432 177.584 -0.504 0.000 1.151 233 A CA 0.160 51.973 52.037 -0.374 0.000 0.735 233 A CB -0.569 18.045 19.000 -0.643 0.000 0.802 233 A HN 0.574 nan 8.150 nan 0.000 0.467 234 F N -1.188 118.833 119.950 0.118 0.000 2.764 234 F HA 0.335 4.865 4.527 0.004 0.000 0.310 234 F C 1.155 177.129 175.800 0.291 0.000 1.124 234 F CA -0.386 57.746 58.000 0.220 0.000 1.252 234 F CB -0.057 39.047 39.000 0.173 0.000 1.010 234 F HN 0.018 nan 8.300 nan 0.000 0.518 235 L N 0.001 121.412 121.223 0.314 0.000 2.017 235 L HA -0.193 4.150 4.340 0.005 0.000 0.208 235 L C 2.383 179.392 176.870 0.233 0.000 1.073 235 L CA 1.602 56.592 54.840 0.250 0.000 0.745 235 L CB -0.462 41.693 42.059 0.159 0.000 0.894 235 L HN 0.103 nan 8.230 nan 0.000 0.432 236 K N -0.994 119.535 120.400 0.214 0.000 2.097 236 K HA -0.250 4.073 4.320 0.005 0.000 0.206 236 K C 1.945 178.676 176.600 0.219 0.000 1.049 236 K CA 1.881 58.272 56.287 0.174 0.000 0.933 236 K CB -0.320 32.272 32.500 0.153 0.000 0.717 236 K HN 0.301 nan 8.250 nan 0.000 0.442 237 W N 1.616 123.020 121.300 0.174 0.000 2.355 237 W HA -0.157 4.507 4.660 0.006 0.000 0.309 237 W C 1.612 178.208 176.519 0.129 0.000 1.206 237 W CA 1.355 58.817 57.345 0.195 0.000 1.284 237 W CB -0.222 29.470 29.460 0.385 0.000 1.145 237 W HN -0.078 nan 8.180 nan 0.000 0.502 238 I N 0.495 121.291 120.570 0.378 0.000 2.163 238 I HA -0.351 3.822 4.170 0.005 0.000 0.243 238 I C 2.270 178.327 176.117 -0.100 0.000 1.085 238 I CA 1.888 63.269 61.300 0.136 0.000 1.347 238 I CB -0.666 37.494 38.000 0.267 0.000 1.044 238 I HN -0.070 nan 8.210 nan 0.000 0.408 239 D N 0.626 121.013 120.400 -0.021 0.000 2.106 239 D HA -0.188 4.455 4.640 0.005 0.000 0.191 239 D C 2.360 178.567 176.300 -0.154 0.000 0.997 239 D CA 1.390 55.349 54.000 -0.068 0.000 0.834 239 D CB -0.185 40.612 40.800 -0.004 0.000 0.956 239 D HN 0.238 nan 8.370 nan 0.000 0.448 240 R N 0.338 120.738 120.500 -0.166 0.000 2.080 240 R HA -0.087 4.256 4.340 0.005 0.000 0.236 240 R C 2.526 178.637 176.300 -0.316 0.000 1.137 240 R CA 1.526 57.499 56.100 -0.211 0.000 0.943 240 R CB -0.327 29.851 30.300 -0.204 0.000 0.846 240 R HN 0.061 nan 8.270 nan 0.000 0.431 241 S N 0.768 116.164 115.700 -0.506 0.000 2.387 241 S HA -0.173 4.300 4.470 0.005 0.000 0.230 241 S C 1.901 176.223 174.600 -0.465 0.000 1.035 241 S CA 1.452 59.329 58.200 -0.537 0.000 1.014 241 S CB -0.126 62.581 63.200 -0.822 0.000 0.836 241 S HN 0.282 nan 8.310 nan 0.000 0.466 242 M N 0.367 119.620 119.600 -0.578 0.000 2.288 242 M HA 0.034 4.516 4.480 0.005 0.000 0.266 242 M C 2.114 178.181 176.300 -0.389 0.000 1.072 242 M CA 0.969 55.709 55.300 -0.933 0.000 1.132 242 M CB -0.142 31.982 32.600 -0.794 0.000 1.386 242 M HN 0.038 nan 8.290 nan 0.000 0.432 243 K N 0.441 120.710 120.400 -0.218 0.000 2.365 243 K HA -0.014 4.309 4.320 0.005 0.000 0.199 243 K C 0.152 176.716 176.600 -0.060 0.000 1.045 243 K CA 0.836 57.067 56.287 -0.094 0.000 0.962 243 K CB 0.157 32.609 32.500 -0.080 0.000 0.759 243 K HN 0.365 nan 8.250 nan 0.000 0.469 244 T N 0.000 114.501 114.554 -0.088 0.000 3.816 244 T HA 0.000 4.353 4.350 0.005 0.000 0.228 244 T CA 0.000 62.074 62.100 -0.043 0.000 1.349 244 T CB 0.000 68.828 68.868 -0.067 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658