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 2vh0_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 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 0.000 176.071 176.117 -0.077 0.000 1.063 16 I CA 0.000 61.277 61.300 -0.038 0.000 1.566 16 I CB 0.000 37.971 38.000 -0.049 0.000 1.214 17 V N 5.359 125.228 119.914 -0.076 0.000 2.406 17 V HA 0.801 4.917 4.120 -0.007 0.000 0.272 17 V C 1.011 177.052 176.094 -0.089 0.000 1.043 17 V CA 0.892 63.115 62.300 -0.129 0.000 0.915 17 V CB 0.627 32.400 31.823 -0.084 0.000 0.988 17 V HN 1.177 nan 8.190 nan 0.000 0.466 18 G N 3.954 112.688 108.800 -0.110 0.000 2.553 18 G HA2 0.325 4.281 3.960 -0.007 0.000 0.242 18 G HA3 0.325 4.281 3.960 -0.007 0.000 0.242 18 G C 0.565 175.435 174.900 -0.049 0.000 1.277 18 G CA -0.303 44.763 45.100 -0.056 0.000 0.910 18 G HN 2.354 nan 8.290 nan 0.000 0.576 19 G N -2.114 106.669 108.800 -0.029 0.000 2.598 19 G HA2 0.305 4.261 3.960 -0.007 0.000 0.244 19 G HA3 0.305 4.261 3.960 -0.007 0.000 0.244 19 G C -0.265 174.615 174.900 -0.034 0.000 1.302 19 G CA 1.154 46.237 45.100 -0.029 0.000 0.903 19 G HN 1.709 nan 8.290 nan 0.000 0.575 20 Q N -0.108 119.667 119.800 -0.042 0.000 2.456 20 Q HA 0.454 4.790 4.340 -0.007 0.000 0.283 20 Q C -0.208 175.752 176.000 -0.066 0.000 1.084 20 Q CA -0.763 55.013 55.803 -0.045 0.000 0.801 20 Q CB 1.588 30.305 28.738 -0.034 0.000 1.434 20 Q HN 0.771 nan 8.270 nan 0.000 0.419 21 E N 0.330 120.490 120.200 -0.066 0.000 2.415 21 E HA 0.091 4.437 4.350 -0.007 0.000 0.262 21 E C -0.500 176.039 176.600 -0.101 0.000 1.038 21 E CA 0.035 56.381 56.400 -0.089 0.000 0.921 21 E CB 0.647 30.306 29.700 -0.070 0.000 0.950 21 E HN 0.400 nan 8.360 nan 0.000 0.438 22 c N 4.571 123.086 118.600 -0.141 0.000 2.627 22 c HA 0.124 4.689 4.570 -0.007 0.000 0.404 22 c C 0.730 174.744 174.090 -0.127 0.000 1.340 22 c CA -0.649 55.589 56.329 -0.152 0.000 1.758 22 c CB -0.687 41.696 42.510 -0.211 0.000 2.501 22 c HN 0.505 nan 8.230 nan 0.000 0.588 23 K N 1.666 122.001 120.400 -0.108 0.000 2.179 23 K HA 0.213 4.529 4.320 -0.007 0.000 0.238 23 K C -0.063 176.476 176.600 -0.102 0.000 1.033 23 K CA -0.526 55.709 56.287 -0.086 0.000 0.926 23 K CB 0.372 32.834 32.500 -0.063 0.000 1.151 23 K HN 0.597 nan 8.250 nan 0.000 0.492 24 D N 0.024 120.377 120.400 -0.079 0.000 2.472 24 D HA 0.111 4.747 4.640 -0.007 0.000 0.248 24 D C 0.999 177.236 176.300 -0.105 0.000 1.174 24 D CA 1.809 55.761 54.000 -0.081 0.000 0.883 24 D CB 0.023 40.791 40.800 -0.054 0.000 1.149 24 D HN 0.665 nan 8.370 nan 0.000 0.488 25 G N 3.641 112.357 108.800 -0.140 0.000 2.205 25 G HA2 -0.342 3.614 3.960 -0.007 0.000 0.261 25 G HA3 -0.342 3.614 3.960 -0.007 0.000 0.261 25 G C 1.016 175.754 174.900 -0.271 0.000 0.980 25 G CA 0.528 45.521 45.100 -0.179 0.000 0.632 25 G HN 0.591 nan 8.290 nan 0.000 0.533 26 E N -1.001 119.035 120.200 -0.273 0.000 2.230 26 E HA 0.114 4.460 4.350 -0.007 0.000 0.192 26 E C 0.757 177.025 176.600 -0.555 0.000 0.987 26 E CA 1.032 57.236 56.400 -0.326 0.000 0.841 26 E CB 0.132 29.707 29.700 -0.209 0.000 0.783 26 E HN 0.502 nan 8.360 nan 0.000 0.481 27 c N 1.644 119.869 118.600 -0.624 0.000 3.290 27 c HA 0.226 4.792 4.570 -0.007 0.000 0.206 27 c C -1.650 171.807 174.090 -1.054 0.000 1.639 27 c CA -1.042 54.760 56.329 -0.879 0.000 1.408 27 c CB 0.169 42.408 42.510 -0.453 0.000 2.197 27 c HN 0.279 nan 8.230 nan 0.000 0.508 28 P HA -0.038 nan 4.420 nan 0.000 0.233 28 P C 0.693 177.702 177.300 -0.485 0.000 1.167 28 P CA 0.974 63.645 63.100 -0.715 0.000 0.770 28 P CB -0.016 31.358 31.700 -0.542 0.000 0.837 29 W N -0.680 120.571 121.300 -0.082 0.000 3.290 29 W HA 0.428 5.083 4.660 -0.008 0.000 0.287 29 W C 0.563 177.078 176.519 -0.006 0.000 1.288 29 W CA -0.727 56.589 57.345 -0.049 0.000 1.725 29 W CB -1.448 27.981 29.460 -0.053 0.000 1.103 29 W HN -0.144 nan 8.180 nan 0.000 0.670 30 Q N 2.596 122.371 119.800 -0.042 0.000 2.332 30 Q HA 0.475 4.811 4.340 -0.007 0.000 0.263 30 Q C -0.393 175.670 176.000 0.105 0.000 0.979 30 Q CA 0.312 56.161 55.803 0.076 0.000 0.885 30 Q CB 1.037 29.765 28.738 -0.017 0.000 1.218 30 Q HN 0.253 nan 8.270 nan 0.000 0.405 31 A N 3.714 126.610 122.820 0.127 0.000 2.423 31 A HA 0.779 5.095 4.320 -0.007 0.000 0.304 31 A C -1.857 175.777 177.584 0.083 0.000 1.104 31 A CA -0.730 51.368 52.037 0.102 0.000 0.757 31 A CB 1.399 20.454 19.000 0.091 0.000 1.313 31 A HN 0.670 nan 8.150 nan 0.000 0.423 32 L N 1.415 122.658 121.223 0.033 0.000 2.381 32 L HA 0.652 4.988 4.340 -0.007 0.000 0.274 32 L C -1.635 175.157 176.870 -0.130 0.000 0.988 32 L CA -0.496 54.309 54.840 -0.059 0.000 0.824 32 L CB 1.541 43.520 42.059 -0.133 0.000 1.263 32 L HN 0.535 nan 8.230 nan 0.000 0.410 33 L N 6.201 127.236 121.223 -0.314 0.000 2.290 33 L HA 0.511 4.847 4.340 -0.007 0.000 0.284 33 L C -0.094 176.525 176.870 -0.419 0.000 1.078 33 L CA 0.152 54.733 54.840 -0.432 0.000 0.815 33 L CB 0.872 42.331 42.059 -1.000 0.000 1.162 33 L HN 0.559 nan 8.230 nan 0.000 0.435 34 I N 0.539 121.128 120.570 0.032 0.000 2.509 34 I HA 0.640 4.806 4.170 -0.007 0.000 0.293 34 I C -0.117 176.257 176.117 0.428 0.000 1.020 34 I CA -0.945 60.462 61.300 0.178 0.000 1.088 34 I CB 1.835 39.878 38.000 0.072 0.000 1.267 34 I HN 0.588 nan 8.210 nan 0.000 0.430 35 N N 3.548 122.504 118.700 0.428 0.000 2.431 35 N HA 0.166 4.902 4.740 -0.007 0.000 0.289 35 N C 0.430 176.031 175.510 0.152 0.000 1.277 35 N CA -0.328 52.890 53.050 0.280 0.000 0.972 35 N CB 0.151 38.689 38.487 0.084 0.000 1.143 35 N HN 0.710 nan 8.380 nan 0.000 0.578 36 E N -0.643 119.609 120.200 0.087 0.000 2.209 36 E HA -0.181 4.165 4.350 -0.007 0.000 0.196 36 E C 0.432 177.056 176.600 0.040 0.000 0.993 36 E CA 1.160 57.591 56.400 0.052 0.000 0.819 36 E CB -0.177 29.540 29.700 0.028 0.000 0.745 36 E HN 0.652 nan 8.360 nan 0.000 0.477 37 E N 0.503 120.729 120.200 0.042 0.000 2.445 37 E HA 0.016 4.362 4.350 -0.007 0.000 0.189 37 E C -0.185 176.435 176.600 0.034 0.000 1.069 37 E CA -0.227 56.192 56.400 0.032 0.000 0.871 37 E CB 0.129 29.845 29.700 0.027 0.000 0.991 37 E HN 0.147 nan 8.360 nan 0.000 0.481 38 N N 1.667 120.396 118.700 0.047 0.000 2.741 38 N HA -0.175 4.561 4.740 -0.007 0.000 0.250 38 N C -0.968 174.557 175.510 0.025 0.000 1.115 38 N CA 1.075 54.146 53.050 0.035 0.000 0.724 38 N CB -1.114 37.379 38.487 0.011 0.000 1.090 38 N HN 0.430 nan 8.380 nan 0.000 0.558 39 E N -0.132 120.104 120.200 0.060 0.000 2.179 39 E HA 0.513 4.859 4.350 -0.007 0.000 0.275 39 E C 0.809 177.471 176.600 0.104 0.000 0.945 39 E CA -0.634 55.799 56.400 0.054 0.000 0.792 39 E CB 1.131 30.869 29.700 0.063 0.000 1.125 39 E HN 0.268 nan 8.360 nan 0.000 0.397 40 G N 1.573 110.379 108.800 0.010 0.000 2.442 40 G HA2 0.233 4.189 3.960 -0.007 0.000 0.249 40 G HA3 0.233 4.189 3.960 -0.007 0.000 0.249 40 G C -0.007 174.947 174.900 0.091 0.000 1.263 40 G CA -0.129 44.948 45.100 -0.038 0.000 0.846 40 G HN 0.632 nan 8.290 nan 0.000 0.555 41 F N -1.159 118.773 119.950 -0.030 0.000 2.876 41 F HA 0.555 5.078 4.527 -0.006 0.000 0.344 41 F C 0.254 176.042 175.800 -0.020 0.000 1.029 41 F CA -1.199 56.790 58.000 -0.018 0.000 1.154 41 F CB 0.237 39.220 39.000 -0.028 0.000 1.040 41 F HN 0.512 nan 8.300 nan 0.000 0.576 42 c N 0.616 118.880 118.600 -0.561 0.000 3.311 42 c HA 0.791 5.357 4.570 -0.007 0.000 0.325 42 c C 0.609 174.517 174.090 -0.304 0.000 1.352 42 c CA -0.515 55.589 56.329 -0.374 0.000 1.308 42 c CB 1.193 43.407 42.510 -0.493 0.000 1.619 42 c HN 0.690 nan 8.230 nan 0.000 0.469 43 G N -0.114 108.603 108.800 -0.138 0.000 2.613 43 G HA2 0.832 4.788 3.960 -0.007 0.000 0.303 43 G HA3 0.832 4.788 3.960 -0.007 0.000 0.303 43 G C -0.371 174.496 174.900 -0.056 0.000 1.312 43 G CA 0.128 45.201 45.100 -0.045 0.000 1.036 43 G HN 1.366 nan 8.290 nan 0.000 0.513 44 G N -2.135 106.678 108.800 0.022 0.000 2.608 44 G HA2 0.556 4.512 3.960 -0.007 0.000 0.291 44 G HA3 0.556 4.512 3.960 -0.007 0.000 0.291 44 G C -1.372 173.599 174.900 0.119 0.000 1.425 44 G CA -0.378 44.753 45.100 0.051 0.000 0.787 44 G HN 0.669 nan 8.290 nan 0.000 0.484 45 T N 0.988 115.627 114.554 0.143 0.000 2.824 45 T HA 0.469 4.815 4.350 -0.007 0.000 0.282 45 T C 0.213 175.025 174.700 0.186 0.000 0.993 45 T CA -0.226 61.989 62.100 0.190 0.000 0.967 45 T CB 1.288 70.260 68.868 0.173 0.000 0.960 45 T HN 0.422 nan 8.240 nan 0.000 0.441 46 I N 3.934 124.630 120.570 0.210 0.000 2.517 46 I HA 0.094 4.260 4.170 -0.007 0.000 0.285 46 I C 1.012 177.239 176.117 0.183 0.000 1.106 46 I CA 0.070 61.486 61.300 0.193 0.000 1.402 46 I CB 0.612 38.726 38.000 0.189 0.000 1.399 46 I HN 0.599 nan 8.210 nan 0.000 0.535 47 L N 5.137 126.479 121.223 0.199 0.000 2.470 47 L HA 0.161 4.496 4.340 -0.007 0.000 0.219 47 L C 0.773 177.767 176.870 0.206 0.000 1.071 47 L CA 0.266 55.213 54.840 0.179 0.000 0.850 47 L CB 0.015 42.190 42.059 0.193 0.000 1.040 47 L HN 0.818 nan 8.230 nan 0.000 0.475 48 S N -1.986 113.889 115.700 0.292 0.000 2.683 48 S HA 0.069 4.534 4.470 -0.007 0.000 0.269 48 S C 0.352 175.175 174.600 0.373 0.000 1.165 48 S CA -0.309 58.114 58.200 0.372 0.000 0.840 48 S CB 0.957 64.373 63.200 0.360 0.000 1.169 48 S HN 0.253 nan 8.310 nan 0.000 0.490 49 E N 0.083 120.430 120.200 0.245 0.000 2.204 49 E HA -0.071 4.275 4.350 -0.007 0.000 0.195 49 E C 0.519 176.892 176.600 -0.378 0.000 0.990 49 E CA 1.269 57.528 56.400 -0.235 0.000 0.821 49 E CB -0.461 28.906 29.700 -0.554 0.000 0.750 49 E HN 0.571 nan 8.360 nan 0.000 0.477 50 F N -0.737 119.196 119.950 -0.029 0.000 2.682 50 F HA 0.311 4.834 4.527 -0.007 0.000 0.308 50 F C -0.205 175.324 175.800 -0.451 0.000 1.093 50 F CA -0.266 57.570 58.000 -0.274 0.000 1.244 50 F CB 0.654 39.402 39.000 -0.421 0.000 1.052 50 F HN -0.137 nan 8.300 nan 0.000 0.573 51 Y N 0.397 120.810 120.300 0.189 0.000 2.462 51 Y HA 0.574 5.119 4.550 -0.008 0.000 0.346 51 Y C -0.273 175.702 175.900 0.125 0.000 0.976 51 Y CA -1.555 56.634 58.100 0.148 0.000 1.044 51 Y CB 1.630 40.172 38.460 0.137 0.000 1.230 51 Y HN -0.351 nan 8.280 nan 0.000 0.455 52 I N 4.143 124.874 120.570 0.268 0.000 2.509 52 I HA 0.305 4.471 4.170 -0.007 0.000 0.293 52 I C -0.954 175.289 176.117 0.210 0.000 1.020 52 I CA -0.957 60.465 61.300 0.203 0.000 1.088 52 I CB 1.709 39.798 38.000 0.148 0.000 1.267 52 I HN 0.419 nan 8.210 nan 0.000 0.430 53 L N 5.292 126.623 121.223 0.181 0.000 2.295 53 L HA 0.691 5.027 4.340 -0.007 0.000 0.285 53 L C 0.039 176.976 176.870 0.112 0.000 1.035 53 L CA 0.694 55.635 54.840 0.168 0.000 0.806 53 L CB 1.482 43.644 42.059 0.172 0.000 1.214 53 L HN 0.818 nan 8.230 nan 0.000 0.426 54 T N 3.005 117.604 114.554 0.074 0.000 2.647 54 T HA 0.829 5.175 4.350 -0.007 0.000 0.295 54 T C -1.299 173.357 174.700 -0.074 0.000 1.126 54 T CA -0.067 62.026 62.100 -0.012 0.000 1.040 54 T CB 1.203 70.031 68.868 -0.067 0.000 1.472 54 T HN 0.834 nan 8.240 nan 0.000 0.500 55 A N 0.486 123.198 122.820 -0.181 0.000 2.310 55 A HA 0.740 5.056 4.320 -0.007 0.000 0.299 55 A C 1.420 178.765 177.584 -0.399 0.000 1.147 55 A CA 0.198 52.070 52.037 -0.274 0.000 0.818 55 A CB 0.438 19.231 19.000 -0.345 0.000 1.096 55 A HN 1.170 nan 8.150 nan 0.000 0.495 56 A N 1.065 123.601 122.820 -0.473 0.000 1.972 56 A HA -0.153 4.162 4.320 -0.007 0.000 0.219 56 A C 1.797 178.948 177.584 -0.721 0.000 1.169 56 A CA 1.802 53.485 52.037 -0.589 0.000 0.635 56 A CB -1.004 17.579 19.000 -0.694 0.000 0.810 56 A HN 1.088 nan 8.150 nan 0.000 0.446 57 H N -1.787 116.771 119.070 -0.854 0.000 2.491 57 H HA -0.089 4.462 4.556 -0.008 0.000 0.290 57 H C 1.875 177.180 175.328 -0.038 0.000 1.050 57 H CA 1.411 57.211 56.048 -0.413 0.000 1.309 57 H CB -0.811 28.736 29.762 -0.357 0.000 1.392 57 H HN 0.408 nan 8.280 nan 0.000 0.554 58 c N 1.296 119.553 118.600 -0.571 0.000 2.419 58 c HA -0.025 4.541 4.570 -0.007 0.000 0.281 58 c C 2.957 176.991 174.090 -0.092 0.000 1.336 58 c CA 0.360 56.529 56.329 -0.266 0.000 1.770 58 c CB -1.066 41.226 42.510 -0.363 0.000 1.929 58 c HN 0.519 nan 8.230 nan 0.000 0.509 59 L N -1.237 119.871 121.223 -0.191 0.000 2.456 59 L HA -0.098 4.238 4.340 -0.007 0.000 0.224 59 L C 0.557 177.260 176.870 -0.279 0.000 1.148 59 L CA 0.995 55.706 54.840 -0.216 0.000 0.825 59 L CB -0.471 41.424 42.059 -0.273 0.000 0.937 59 L HN 0.431 nan 8.230 nan 0.000 0.450 60 Y N 0.647 120.953 120.300 0.011 0.000 2.880 60 Y HA 0.429 4.978 4.550 -0.000 0.000 0.386 60 Y C 1.174 177.063 175.900 -0.019 0.000 1.172 60 Y CA -0.980 57.137 58.100 0.029 0.000 1.770 60 Y CB -0.476 38.028 38.460 0.074 0.000 1.809 60 Y HN 0.022 nan 8.280 nan 0.000 0.472 61 A N 0.940 123.500 122.820 -0.434 0.000 2.622 61 A HA -0.159 4.156 4.320 -0.007 0.000 0.235 61 A C 1.364 178.920 177.584 -0.047 0.000 1.013 61 A CA 0.389 52.200 52.037 -0.377 0.000 0.765 61 A CB 0.358 18.919 19.000 -0.732 0.000 0.921 61 A HN 0.807 nan 8.150 nan 0.000 0.506 62 K N 0.965 121.355 120.400 -0.015 0.000 2.025 62 K HA -0.066 4.249 4.320 -0.007 0.000 0.207 62 K C 1.133 177.772 176.600 0.065 0.000 1.049 62 K CA 1.474 57.778 56.287 0.029 0.000 0.933 62 K CB 0.090 32.595 32.500 0.008 0.000 0.714 62 K HN 0.704 nan 8.250 nan 0.000 0.438 63 R N 0.229 120.774 120.500 0.076 0.000 2.628 63 R HA 0.313 4.648 4.340 -0.007 0.000 0.288 63 R C -1.648 174.750 176.300 0.162 0.000 0.980 63 R CA -0.630 55.489 56.100 0.032 0.000 0.891 63 R CB 1.103 31.397 30.300 -0.011 0.000 1.188 63 R HN -0.012 nan 8.270 nan 0.000 0.450 64 F N 0.275 120.270 119.950 0.076 0.000 2.662 64 F HA 0.638 5.160 4.527 -0.008 0.000 0.312 64 F C -1.395 174.469 175.800 0.107 0.000 1.113 64 F CA -1.094 56.998 58.000 0.153 0.000 0.951 64 F CB 1.387 40.600 39.000 0.356 0.000 1.344 64 F HN 0.288 nan 8.300 nan 0.000 0.462 65 K N 0.646 121.214 120.400 0.279 0.000 2.331 65 K HA 0.835 5.151 4.320 -0.007 0.000 0.238 65 K C -1.753 175.004 176.600 0.262 0.000 1.058 65 K CA -1.332 55.046 56.287 0.152 0.000 0.871 65 K CB 2.663 35.212 32.500 0.082 0.000 1.292 65 K HN 0.490 nan 8.250 nan 0.000 0.470 66 V N 1.518 121.542 119.914 0.184 0.000 2.448 66 V HA 0.395 4.511 4.120 -0.007 0.000 0.295 66 V C -0.466 175.704 176.094 0.127 0.000 1.025 66 V CA -0.814 61.580 62.300 0.157 0.000 0.859 66 V CB 1.382 33.299 31.823 0.156 0.000 0.988 66 V HN 0.574 nan 8.190 nan 0.000 0.431 67 R N 3.459 124.002 120.500 0.072 0.000 2.407 67 R HA 0.801 5.137 4.340 -0.007 0.000 0.303 67 R C -0.886 175.458 176.300 0.073 0.000 0.981 67 R CA -0.333 55.803 56.100 0.060 0.000 0.905 67 R CB 1.824 32.118 30.300 -0.009 0.000 1.099 67 R HN 0.692 nan 8.270 nan 0.000 0.459 68 V N 0.322 120.296 119.914 0.099 0.000 3.001 68 V HA 0.778 4.894 4.120 -0.007 0.000 0.314 68 V C 0.518 176.658 176.094 0.076 0.000 1.099 68 V CA 0.011 62.367 62.300 0.093 0.000 0.989 68 V CB 1.587 33.470 31.823 0.101 0.000 1.040 68 V HN 0.947 nan 8.190 nan 0.000 0.434 69 G N 1.019 109.855 108.800 0.059 0.000 2.143 69 G HA2 -0.201 3.755 3.960 -0.007 0.000 0.248 69 G HA3 -0.201 3.755 3.960 -0.007 0.000 0.248 69 G C -0.239 174.690 174.900 0.047 0.000 0.991 69 G CA 0.556 45.678 45.100 0.037 0.000 0.689 69 G HN 1.210 nan 8.290 nan 0.000 0.522 70 D N -0.983 119.472 120.400 0.092 0.000 2.192 70 D HA 0.669 5.304 4.640 -0.007 0.000 0.246 70 D C 1.353 177.815 176.300 0.271 0.000 1.042 70 D CA -0.834 53.244 54.000 0.131 0.000 0.847 70 D CB 0.736 41.576 40.800 0.066 0.000 1.186 70 D HN 0.180 nan 8.370 nan 0.000 0.461 71 R N 1.796 122.421 120.500 0.208 0.000 2.453 71 R HA 0.177 4.513 4.340 -0.007 0.000 0.233 71 R C -0.104 176.341 176.300 0.242 0.000 0.895 71 R CA -0.276 55.929 56.100 0.174 0.000 1.028 71 R CB 0.542 30.854 30.300 0.019 0.000 1.255 71 R HN 0.215 nan 8.270 nan 0.000 0.571 72 N N 0.620 119.448 118.700 0.213 0.000 2.558 72 N HA 0.009 4.745 4.740 -0.007 0.000 0.285 72 N C 0.251 175.823 175.510 0.103 0.000 1.112 72 N CA -0.109 53.038 53.050 0.163 0.000 0.857 72 N CB 1.764 40.298 38.487 0.079 0.000 1.376 72 N HN -0.013 nan 8.380 nan 0.000 0.526 73 T N -0.252 114.352 114.554 0.083 0.000 3.113 73 T HA 0.040 4.386 4.350 -0.007 0.000 0.263 73 T C 0.795 175.489 174.700 -0.010 0.000 1.143 73 T CA 0.951 63.029 62.100 -0.038 0.000 1.090 73 T CB 0.022 68.810 68.868 -0.133 0.000 0.922 73 T HN 0.544 nan 8.240 nan 0.000 0.521 74 E N 0.283 120.494 120.200 0.020 0.000 2.400 74 E HA 0.157 4.503 4.350 -0.007 0.000 0.195 74 E C 0.885 177.491 176.600 0.011 0.000 1.012 74 E CA 0.193 56.602 56.400 0.014 0.000 0.875 74 E CB 0.356 30.070 29.700 0.023 0.000 0.859 74 E HN 0.636 nan 8.360 nan 0.000 0.498 75 Q N 0.108 119.916 119.800 0.014 0.000 2.495 75 Q HA 0.363 4.699 4.340 -0.007 0.000 0.283 75 Q C -0.907 175.097 176.000 0.007 0.000 1.097 75 Q CA -0.570 55.239 55.803 0.010 0.000 0.836 75 Q CB 1.947 30.693 28.738 0.013 0.000 1.426 75 Q HN -0.048 nan 8.270 nan 0.000 0.459 76 E N 1.115 121.317 120.200 0.004 0.000 2.255 76 E HA 0.126 4.472 4.350 -0.007 0.000 0.245 76 E C -0.544 176.058 176.600 0.002 0.000 0.909 76 E CA -0.132 56.268 56.400 0.001 0.000 0.747 76 E CB 1.094 30.792 29.700 -0.003 0.000 1.215 76 E HN 0.360 nan 8.360 nan 0.000 0.424 77 E N 1.536 121.739 120.200 0.006 0.000 2.494 77 E HA 0.006 4.351 4.350 -0.007 0.000 0.193 77 E C 1.259 177.860 176.600 0.001 0.000 1.074 77 E CA 0.399 56.801 56.400 0.004 0.000 0.867 77 E CB 0.412 30.115 29.700 0.005 0.000 0.924 77 E HN 0.929 nan 8.360 nan 0.000 0.502 78 G N 0.433 109.233 108.800 0.000 0.000 2.234 78 G HA2 -0.327 3.629 3.960 -0.007 0.000 0.260 78 G HA3 -0.327 3.629 3.960 -0.007 0.000 0.260 78 G C 1.101 176.001 174.900 0.001 0.000 0.987 78 G CA 0.428 45.528 45.100 -0.002 0.000 0.625 78 G HN 0.486 nan 8.290 nan 0.000 0.532 79 G N -0.067 108.735 108.800 0.005 0.000 2.986 79 G HA2 0.449 4.405 3.960 -0.007 0.000 0.213 79 G HA3 0.449 4.405 3.960 -0.007 0.000 0.213 79 G C 0.434 175.346 174.900 0.019 0.000 1.156 79 G CA 0.655 45.761 45.100 0.011 0.000 0.763 79 G HN 0.553 nan 8.290 nan 0.000 0.547 80 E N 0.408 120.617 120.200 0.015 0.000 2.392 80 E HA 0.532 4.878 4.350 -0.007 0.000 0.264 80 E C 0.094 176.704 176.600 0.016 0.000 1.024 80 E CA 0.395 56.806 56.400 0.019 0.000 0.903 80 E CB 1.286 30.989 29.700 0.006 0.000 0.963 80 E HN 0.240 nan 8.360 nan 0.000 0.432 81 A N 2.095 124.938 122.820 0.038 0.000 2.459 81 A HA 0.535 4.851 4.320 -0.007 0.000 0.296 81 A C -1.198 176.408 177.584 0.036 0.000 1.039 81 A CA -0.756 51.290 52.037 0.015 0.000 0.698 81 A CB 1.278 20.321 19.000 0.072 0.000 1.261 81 A HN 0.345 nan 8.150 nan 0.000 0.405 82 V N 3.770 123.640 119.914 -0.074 0.000 2.472 82 V HA 0.465 4.581 4.120 -0.007 0.000 0.290 82 V C -0.360 175.614 176.094 -0.200 0.000 1.037 82 V CA -0.380 61.893 62.300 -0.044 0.000 0.908 82 V CB 1.354 33.152 31.823 -0.041 0.000 0.985 82 V HN 0.888 nan 8.190 nan 0.000 0.454 83 H N 2.850 121.919 119.070 -0.001 0.000 2.589 83 H HA 0.433 4.985 4.556 -0.007 0.000 0.351 83 H C -0.583 174.740 175.328 -0.008 0.000 1.074 83 H CA -0.618 55.425 56.048 -0.009 0.000 1.203 83 H CB 2.250 32.006 29.762 -0.010 0.000 1.558 83 H HN 0.671 nan 8.280 nan 0.000 0.522 84 E N 1.721 121.961 120.200 0.065 0.000 2.373 84 E HA 0.209 4.555 4.350 -0.007 0.000 0.263 84 E C -0.300 176.307 176.600 0.011 0.000 1.073 84 E CA -0.641 55.764 56.400 0.009 0.000 0.894 84 E CB 1.803 31.490 29.700 -0.021 0.000 1.008 84 E HN 0.170 nan 8.360 nan 0.000 0.420 85 V N 2.592 122.464 119.914 -0.070 0.000 2.432 85 V HA 0.005 4.121 4.120 -0.007 0.000 0.275 85 V C 1.184 177.227 176.094 -0.084 0.000 1.043 85 V CA 0.124 62.374 62.300 -0.084 0.000 0.925 85 V CB 1.224 32.922 31.823 -0.208 0.000 0.985 85 V HN 0.825 nan 8.190 nan 0.000 0.466 86 E N 4.202 124.370 120.200 -0.053 0.000 2.099 86 E HA 0.089 4.435 4.350 -0.007 0.000 0.191 86 E C -0.088 176.480 176.600 -0.054 0.000 0.962 86 E CA 0.635 57.002 56.400 -0.055 0.000 0.826 86 E CB 0.739 30.406 29.700 -0.056 0.000 0.788 86 E HN 0.518 nan 8.360 nan 0.000 0.461 87 V N 1.586 121.476 119.914 -0.040 0.000 2.760 87 V HA 0.319 4.435 4.120 -0.007 0.000 0.309 87 V C -0.786 175.322 176.094 0.023 0.000 1.077 87 V CA -0.975 61.317 62.300 -0.014 0.000 0.910 87 V CB 1.988 33.809 31.823 -0.004 0.000 1.008 87 V HN -0.029 nan 8.190 nan 0.000 0.424 88 V N 5.656 125.591 119.914 0.034 0.000 2.370 88 V HA 0.519 4.635 4.120 -0.007 0.000 0.283 88 V C -0.266 175.882 176.094 0.091 0.000 1.023 88 V CA -0.302 62.048 62.300 0.083 0.000 0.857 88 V CB 1.542 33.416 31.823 0.084 0.000 0.985 88 V HN 0.704 nan 8.190 nan 0.000 0.443 89 I N 5.339 125.987 120.570 0.131 0.000 2.371 89 I HA 0.434 4.600 4.170 -0.007 0.000 0.282 89 I C 0.071 176.354 176.117 0.277 0.000 1.031 89 I CA -0.284 61.100 61.300 0.141 0.000 1.180 89 I CB 0.981 39.005 38.000 0.041 0.000 1.336 89 I HN 0.490 nan 8.210 nan 0.000 0.467 90 K N 5.397 125.942 120.400 0.242 0.000 2.159 90 K HA 0.263 4.579 4.320 -0.007 0.000 0.266 90 K C -0.223 176.567 176.600 0.317 0.000 0.975 90 K CA -0.670 55.757 56.287 0.233 0.000 0.865 90 K CB 1.027 33.599 32.500 0.119 0.000 1.087 90 K HN 0.512 nan 8.250 nan 0.000 0.446 91 H N 3.939 123.086 119.070 0.129 0.000 3.004 91 H HA -0.046 4.505 4.556 -0.008 0.000 0.316 91 H C 0.700 176.079 175.328 0.084 0.000 1.014 91 H CA 0.640 56.694 56.048 0.010 0.000 1.454 91 H CB 0.842 30.346 29.762 -0.431 0.000 1.472 91 H HN 0.695 nan 8.280 nan 0.000 0.571 92 N N 4.315 123.033 118.700 0.030 0.000 2.519 92 N HA -0.159 4.577 4.740 -0.007 0.000 0.186 92 N C 0.878 176.441 175.510 0.088 0.000 1.062 92 N CA 0.989 54.085 53.050 0.077 0.000 0.910 92 N CB -0.141 38.358 38.487 0.020 0.000 0.958 92 N HN 0.553 nan 8.380 nan 0.000 0.445 93 R N -1.433 119.160 120.500 0.155 0.000 2.362 93 R HA 0.193 4.529 4.340 -0.007 0.000 0.227 93 R C -0.277 176.007 176.300 -0.027 0.000 0.905 93 R CA -0.544 55.449 56.100 -0.179 0.000 1.067 93 R CB -0.060 29.682 30.300 -0.929 0.000 1.078 93 R HN 0.160 nan 8.270 nan 0.000 0.516 94 F N 1.958 121.939 119.950 0.053 0.000 2.572 94 F HA 0.046 4.571 4.527 -0.003 0.000 0.370 94 F C -0.253 175.572 175.800 0.041 0.000 1.103 94 F CA 0.632 58.679 58.000 0.079 0.000 1.286 94 F CB 0.717 39.753 39.000 0.061 0.000 1.105 94 F HN -0.198 nan 8.300 nan 0.000 0.583 95 T N 6.531 120.366 114.554 -1.200 0.000 2.952 95 T HA 0.228 4.574 4.350 -0.007 0.000 0.305 95 T C 0.569 174.503 174.700 -1.277 0.000 1.064 95 T CA -0.941 60.569 62.100 -0.984 0.000 1.008 95 T CB 2.003 70.629 68.868 -0.404 0.000 1.078 95 T HN 0.583 nan 8.240 nan 0.000 0.459 96 K N 1.068 120.970 120.400 -0.830 0.000 2.280 96 K HA -0.115 4.201 4.320 -0.007 0.000 0.202 96 K C 1.582 178.081 176.600 -0.168 0.000 1.047 96 K CA 1.268 57.318 56.287 -0.396 0.000 0.942 96 K CB 0.192 32.570 32.500 -0.203 0.000 0.739 96 K HN 0.636 nan 8.250 nan 0.000 0.457 97 E N -0.083 119.979 120.200 -0.230 0.000 2.106 97 E HA -0.124 4.222 4.350 -0.007 0.000 0.192 97 E C 1.763 178.280 176.600 -0.137 0.000 0.984 97 E CA 1.730 58.040 56.400 -0.149 0.000 0.806 97 E CB 0.127 29.752 29.700 -0.125 0.000 0.750 97 E HN 0.439 nan 8.360 nan 0.000 0.458 98 T N -4.171 110.294 114.554 -0.147 0.000 2.959 98 T HA 0.028 4.373 4.350 -0.007 0.000 0.254 98 T C 0.315 174.977 174.700 -0.063 0.000 1.003 98 T CA -0.331 61.706 62.100 -0.104 0.000 0.950 98 T CB 0.087 68.930 68.868 -0.042 0.000 1.090 98 T HN 0.112 nan 8.240 nan 0.000 0.503 99 Y N 1.213 121.315 120.300 -0.330 0.000 4.604 99 Y HA -0.153 4.391 4.550 -0.011 0.000 0.230 99 Y C 0.338 176.299 175.900 0.101 0.000 1.066 99 Y CA 0.258 58.285 58.100 -0.122 0.000 1.990 99 Y CB -2.191 36.061 38.460 -0.347 0.000 1.619 99 Y HN 0.397 nan 8.280 nan 0.000 0.649 100 D N -0.404 120.067 120.400 0.119 0.000 2.339 100 D HA 0.296 4.932 4.640 -0.007 0.000 0.245 100 D C 0.550 177.023 176.300 0.288 0.000 1.115 100 D CA 0.310 54.386 54.000 0.127 0.000 0.917 100 D CB 0.113 40.974 40.800 0.102 0.000 1.192 100 D HN 0.057 nan 8.370 nan 0.000 0.428 101 F N -0.148 119.872 119.950 0.116 0.000 3.074 101 F HA -0.236 4.286 4.527 -0.008 0.000 0.287 101 F C 0.468 176.196 175.800 -0.121 0.000 0.932 101 F CA 0.211 58.131 58.000 -0.132 0.000 0.995 101 F CB -1.513 37.296 39.000 -0.318 0.000 0.966 101 F HN 0.291 nan 8.300 nan 0.000 0.721 102 D N 2.225 122.681 120.400 0.093 0.000 2.551 102 D HA 0.473 5.109 4.640 -0.007 0.000 0.223 102 D C -0.007 176.151 176.300 -0.237 0.000 1.144 102 D CA 0.427 54.411 54.000 -0.025 0.000 1.025 102 D CB 0.037 40.940 40.800 0.172 0.000 1.085 102 D HN 0.466 nan 8.370 nan 0.000 0.506 103 I N 0.865 121.220 120.570 -0.358 0.000 2.775 103 I HA 0.652 4.817 4.170 -0.007 0.000 0.295 103 I C -1.926 174.057 176.117 -0.223 0.000 1.287 103 I CA -0.528 60.552 61.300 -0.367 0.000 1.029 103 I CB 1.688 39.249 38.000 -0.733 0.000 1.282 103 I HN 0.260 nan 8.210 nan 0.000 0.426 104 A N 5.635 128.444 122.820 -0.018 0.000 2.606 104 A HA 0.839 5.155 4.320 -0.007 0.000 0.293 104 A C -2.064 175.689 177.584 0.281 0.000 1.082 104 A CA -0.525 51.628 52.037 0.193 0.000 0.685 104 A CB 2.006 21.050 19.000 0.072 0.000 1.284 104 A HN 0.438 nan 8.150 nan 0.000 0.408 105 V N 1.221 121.340 119.914 0.341 0.000 2.656 105 V HA 0.534 4.650 4.120 -0.007 0.000 0.307 105 V C -0.755 175.486 176.094 0.245 0.000 1.051 105 V CA -0.380 62.086 62.300 0.277 0.000 0.893 105 V CB 1.631 33.590 31.823 0.226 0.000 0.999 105 V HN 0.729 nan 8.190 nan 0.000 0.426 106 L N 4.552 125.925 121.223 0.249 0.000 2.313 106 L HA 0.655 4.991 4.340 -0.007 0.000 0.283 106 L C 0.001 176.954 176.870 0.137 0.000 1.013 106 L CA -0.531 54.423 54.840 0.190 0.000 0.816 106 L CB 1.637 43.810 42.059 0.190 0.000 1.236 106 L HN 0.567 nan 8.230 nan 0.000 0.419 107 R N 3.515 124.027 120.500 0.020 0.000 2.265 107 R HA 0.602 4.938 4.340 -0.007 0.000 0.319 107 R C -0.930 175.298 176.300 -0.120 0.000 1.006 107 R CA -0.555 55.393 56.100 -0.253 0.000 0.880 107 R CB 0.910 31.038 30.300 -0.287 0.000 1.077 107 R HN 0.601 nan 8.270 nan 0.000 0.454 108 L N 4.501 125.679 121.223 -0.076 0.000 2.421 108 L HA 0.255 4.591 4.340 -0.007 0.000 0.263 108 L C 1.358 178.299 176.870 0.119 0.000 1.122 108 L CA -0.422 54.443 54.840 0.041 0.000 0.804 108 L CB 1.169 43.244 42.059 0.026 0.000 1.150 108 L HN 0.693 nan 8.230 nan 0.000 0.457 109 K N -0.042 120.420 120.400 0.103 0.000 2.155 109 K HA -0.029 4.286 4.320 -0.007 0.000 0.203 109 K C 0.456 177.177 176.600 0.203 0.000 1.052 109 K CA 1.114 57.461 56.287 0.100 0.000 0.948 109 K CB -0.008 32.520 32.500 0.047 0.000 0.728 109 K HN 0.807 nan 8.250 nan 0.000 0.448 110 T N -0.375 114.317 114.554 0.230 0.000 2.893 110 T HA 0.363 4.709 4.350 -0.007 0.000 0.291 110 T C -2.955 171.726 174.700 -0.031 0.000 1.028 110 T CA -2.483 59.728 62.100 0.186 0.000 0.995 110 T CB 2.438 71.374 68.868 0.114 0.000 1.051 110 T HN -0.211 nan 8.240 nan 0.000 0.470 111 P HA 0.361 nan 4.420 nan 0.000 0.275 111 P C -0.378 176.638 177.300 -0.473 0.000 1.228 111 P CA -0.562 61.971 63.100 -0.945 0.000 0.786 111 P CB 0.685 31.758 31.700 -1.046 0.000 0.927 112 I N 1.493 121.693 120.570 -0.616 0.000 2.529 112 I HA 0.072 4.238 4.170 -0.007 0.000 0.284 112 I C 0.890 176.715 176.117 -0.486 0.000 1.082 112 I CA 0.334 61.353 61.300 -0.468 0.000 1.406 112 I CB 0.359 38.139 38.000 -0.366 0.000 1.405 112 I HN 0.200 nan 8.210 nan 0.000 0.548 113 T N 7.036 121.455 114.554 -0.225 0.000 2.747 113 T HA 0.336 4.682 4.350 -0.007 0.000 0.301 113 T C -0.131 174.524 174.700 -0.075 0.000 0.952 113 T CA -0.371 61.597 62.100 -0.220 0.000 0.983 113 T CB -0.248 68.573 68.868 -0.078 0.000 0.930 113 T HN 0.066 nan 8.240 nan 0.000 0.494 114 F N 4.241 124.176 119.950 -0.026 0.000 2.506 114 F HA 0.531 5.053 4.527 -0.007 0.000 0.351 114 F C 1.301 177.094 175.800 -0.012 0.000 1.136 114 F CA -0.848 57.143 58.000 -0.016 0.000 1.298 114 F CB 0.275 39.271 39.000 -0.007 0.000 1.145 114 F HN 0.601 nan 8.300 nan 0.000 0.593 115 R N 0.727 121.339 120.500 0.188 0.000 2.888 115 R HA 0.492 4.828 4.340 -0.007 0.000 0.277 115 R C -1.382 174.941 176.300 0.038 0.000 0.981 115 R CA -1.247 54.905 56.100 0.085 0.000 0.841 115 R CB 0.522 30.857 30.300 0.058 0.000 1.405 115 R HN 0.374 nan 8.270 nan 0.000 0.472 116 M N 2.627 122.233 119.600 0.011 0.000 2.261 116 M HA 0.141 4.617 4.480 -0.007 0.000 0.350 116 M C -0.192 176.086 176.300 -0.036 0.000 1.343 116 M CA 1.116 56.403 55.300 -0.021 0.000 1.003 116 M CB -0.421 32.167 32.600 -0.020 0.000 1.848 116 M HN 0.724 nan 8.290 nan 0.000 0.456 117 N N 1.735 120.384 118.700 -0.085 0.000 2.909 117 N HA -0.145 4.591 4.740 -0.007 0.000 0.242 117 N C -1.295 174.156 175.510 -0.098 0.000 0.975 117 N CA 1.018 53.996 53.050 -0.120 0.000 0.921 117 N CB -1.366 37.072 38.487 -0.081 0.000 1.112 117 N HN 0.478 nan 8.380 nan 0.000 0.581 118 V N -0.024 119.861 119.914 -0.047 0.000 2.445 118 V HA 0.831 4.947 4.120 -0.007 0.000 0.283 118 V C -0.123 175.983 176.094 0.020 0.000 1.014 118 V CA -0.225 62.091 62.300 0.028 0.000 0.852 118 V CB 1.625 33.523 31.823 0.125 0.000 1.021 118 V HN 0.384 nan 8.190 nan 0.000 0.435 119 A N 6.648 129.399 122.820 -0.114 0.000 2.604 119 A HA 1.015 5.331 4.320 -0.007 0.000 0.295 119 A C -3.286 174.163 177.584 -0.225 0.000 1.067 119 A CA -1.346 50.463 52.037 -0.381 0.000 0.683 119 A CB 2.471 21.327 19.000 -0.240 0.000 1.281 119 A HN 0.452 nan 8.150 nan 0.000 0.407 120 P HA 0.522 nan 4.420 nan 0.000 0.279 120 P C -0.231 177.112 177.300 0.072 0.000 1.252 120 P CA -0.027 63.026 63.100 -0.077 0.000 0.811 120 P CB 1.440 33.051 31.700 -0.149 0.000 1.035 121 A N 1.544 124.382 122.820 0.030 0.000 2.302 121 A HA 0.410 4.726 4.320 -0.007 0.000 0.285 121 A C 0.105 177.579 177.584 -0.184 0.000 1.105 121 A CA -0.404 51.461 52.037 -0.287 0.000 0.816 121 A CB -0.072 18.618 19.000 -0.516 0.000 1.067 121 A HN 0.623 nan 8.150 nan 0.000 0.489 122 C N 1.509 120.637 119.300 -0.288 0.000 2.536 122 C HA 0.469 4.925 4.460 -0.007 0.000 0.396 122 C C 0.893 175.925 174.990 0.070 0.000 1.279 122 C CA -0.317 58.604 59.018 -0.162 0.000 2.148 122 C CB -0.864 26.609 27.740 -0.445 0.000 2.584 122 C HN 0.745 nan 8.230 nan 0.000 0.579 123 L N 1.612 122.924 121.223 0.148 0.000 2.472 123 L HA 0.422 4.758 4.340 -0.007 0.000 0.256 123 L C 0.511 177.564 176.870 0.305 0.000 1.111 123 L CA -0.319 54.647 54.840 0.211 0.000 0.800 123 L CB 0.444 42.592 42.059 0.148 0.000 1.286 123 L HN 0.656 nan 8.230 nan 0.000 0.479 124 E N -0.267 120.004 120.200 0.118 0.000 2.202 124 E HA 0.217 4.563 4.350 -0.007 0.000 0.272 124 E C 0.187 176.843 176.600 0.095 0.000 0.951 124 E CA -0.581 55.869 56.400 0.083 0.000 0.813 124 E CB 2.258 31.979 29.700 0.035 0.000 1.151 124 E HN 0.366 nan 8.360 nan 0.000 0.398 125 R N 2.055 122.588 120.500 0.055 0.000 2.082 125 R HA -0.191 4.145 4.340 -0.007 0.000 0.234 125 R C 0.864 177.158 176.300 -0.011 0.000 1.136 125 R CA 2.049 58.161 56.100 0.019 0.000 0.935 125 R CB -0.041 30.265 30.300 0.010 0.000 0.842 125 R HN 0.546 nan 8.270 nan 0.000 0.430 126 D N -0.521 119.883 120.400 0.005 0.000 2.117 126 D HA -0.201 4.434 4.640 -0.007 0.000 0.197 126 D C 1.447 177.728 176.300 -0.032 0.000 0.987 126 D CA 1.168 55.156 54.000 -0.021 0.000 0.829 126 D CB -0.509 40.289 40.800 -0.003 0.000 0.961 126 D HN 0.405 nan 8.370 nan 0.000 0.460 127 W N 1.858 123.051 121.300 -0.178 0.000 2.381 127 W HA -0.069 4.587 4.660 -0.007 0.000 0.301 127 W C 2.352 178.686 176.519 -0.308 0.000 1.205 127 W CA 2.133 59.330 57.345 -0.248 0.000 1.285 127 W CB -0.322 28.976 29.460 -0.272 0.000 1.133 127 W HN -0.041 nan 8.180 nan 0.000 0.521 128 A N 0.336 123.017 122.820 -0.233 0.000 1.902 128 A HA -0.237 4.079 4.320 -0.007 0.000 0.217 128 A C 1.822 179.120 177.584 -0.477 0.000 1.181 128 A CA 1.987 53.750 52.037 -0.456 0.000 0.623 128 A CB -0.831 18.062 19.000 -0.179 0.000 0.818 128 A HN 0.496 nan 8.150 nan 0.000 0.443 129 E N 0.302 120.302 120.200 -0.333 0.000 2.106 129 E HA -0.094 4.251 4.350 -0.007 0.000 0.192 129 E C 1.490 177.867 176.600 -0.372 0.000 0.984 129 E CA 1.160 57.365 56.400 -0.326 0.000 0.806 129 E CB -0.159 29.410 29.700 -0.219 0.000 0.750 129 E HN 0.706 nan 8.360 nan 0.000 0.458 130 S N 0.252 115.723 115.700 -0.381 0.000 2.767 130 S HA 0.145 4.610 4.470 -0.007 0.000 0.253 130 S C 0.982 175.306 174.600 -0.460 0.000 1.082 130 S CA -0.178 57.811 58.200 -0.352 0.000 1.148 130 S CB -0.409 62.640 63.200 -0.252 0.000 0.808 130 S HN 0.233 nan 8.310 nan 0.000 0.466 131 M N 0.007 119.199 119.600 -0.680 0.000 2.785 131 M HA -0.255 4.221 4.480 -0.007 0.000 0.151 131 M C 1.298 176.976 176.300 -1.035 0.000 0.687 131 M CA 1.767 56.420 55.300 -1.078 0.000 0.550 131 M CB -2.450 29.642 32.600 -0.846 0.000 2.023 131 M HN 0.772 nan 8.290 nan 0.000 0.337 132 T N -3.223 110.951 114.554 -0.634 0.000 3.069 132 T HA 0.182 4.528 4.350 -0.007 0.000 0.252 132 T C 0.729 175.258 174.700 -0.286 0.000 1.053 132 T CA -0.253 61.595 62.100 -0.420 0.000 0.964 132 T CB 0.298 68.977 68.868 -0.314 0.000 1.005 132 T HN 0.322 nan 8.240 nan 0.000 0.532 133 Q N 1.469 121.110 119.800 -0.266 0.000 2.443 133 Q HA 0.299 4.635 4.340 -0.007 0.000 0.232 133 Q C 1.043 177.083 176.000 0.066 0.000 1.026 133 Q CA 0.008 55.780 55.803 -0.052 0.000 0.924 133 Q CB 1.006 29.768 28.738 0.040 0.000 1.256 133 Q HN 0.353 nan 8.270 nan 0.000 0.519 134 K N 0.046 120.499 120.400 0.088 0.000 2.097 134 K HA -0.064 4.251 4.320 -0.007 0.000 0.205 134 K C 0.977 177.689 176.600 0.188 0.000 1.050 134 K CA 1.418 57.772 56.287 0.112 0.000 0.938 134 K CB 0.109 32.643 32.500 0.058 0.000 0.718 134 K HN 0.796 nan 8.250 nan 0.000 0.442 135 T N -2.723 111.931 114.554 0.168 0.000 2.883 135 T HA 0.634 4.980 4.350 -0.007 0.000 0.296 135 T C -0.097 174.589 174.700 -0.022 0.000 1.117 135 T CA -0.904 61.218 62.100 0.036 0.000 1.006 135 T CB 2.285 71.152 68.868 -0.001 0.000 1.191 135 T HN 0.115 nan 8.240 nan 0.000 0.508 136 G N -0.239 108.395 108.800 -0.277 0.000 2.816 136 G HA2 0.755 4.710 3.960 -0.007 0.000 0.288 136 G HA3 0.755 4.710 3.960 -0.007 0.000 0.288 136 G C -1.420 173.251 174.900 -0.381 0.000 1.334 136 G CA -1.170 43.680 45.100 -0.416 0.000 0.978 136 G HN 0.901 nan 8.290 nan 0.000 0.493 137 I N 0.245 120.565 120.570 -0.417 0.000 2.466 137 I HA 0.424 4.590 4.170 -0.007 0.000 0.289 137 I C -0.537 175.455 176.117 -0.207 0.000 1.026 137 I CA -0.976 60.214 61.300 -0.185 0.000 1.078 137 I CB 2.066 40.076 38.000 0.017 0.000 1.249 137 I HN 0.279 nan 8.210 nan 0.000 0.429 138 V N 5.948 125.810 119.914 -0.086 0.000 2.667 138 V HA 0.813 4.929 4.120 -0.007 0.000 0.308 138 V C -0.295 175.829 176.094 0.049 0.000 1.048 138 V CA 0.019 62.345 62.300 0.043 0.000 0.928 138 V CB 2.146 34.075 31.823 0.176 0.000 1.004 138 V HN 0.900 nan 8.190 nan 0.000 0.444 139 S N 3.594 119.337 115.700 0.071 0.000 2.579 139 S HA 1.029 5.495 4.470 -0.007 0.000 0.272 139 S C -0.413 174.183 174.600 -0.007 0.000 1.141 139 S CA -0.104 58.098 58.200 0.004 0.000 0.843 139 S CB 1.748 64.942 63.200 -0.009 0.000 1.122 139 S HN 2.043 nan 8.310 nan 0.000 0.468 140 G N -0.146 108.590 108.800 -0.107 0.000 2.320 140 G HA2 0.428 4.384 3.960 -0.007 0.000 0.297 140 G HA3 0.428 4.384 3.960 -0.007 0.000 0.297 140 G C -1.341 173.435 174.900 -0.207 0.000 1.344 140 G CA -0.825 44.221 45.100 -0.090 0.000 0.851 140 G HN 0.585 nan 8.290 nan 0.000 0.567 141 F N 1.689 121.633 119.950 -0.010 0.000 2.684 141 F HA 0.429 4.951 4.527 -0.008 0.000 0.298 141 F C 1.714 177.514 175.800 -0.001 0.000 1.120 141 F CA 0.224 58.218 58.000 -0.010 0.000 1.332 141 F CB 0.793 39.785 39.000 -0.013 0.000 0.986 141 F HN 0.648 nan 8.300 nan 0.000 0.524 142 G N 0.308 109.186 108.800 0.130 0.000 2.653 142 G HA2 0.251 4.207 3.960 -0.007 0.000 0.265 142 G HA3 0.251 4.207 3.960 -0.007 0.000 0.265 142 G C 0.107 175.047 174.900 0.066 0.000 1.237 142 G CA -0.765 44.393 45.100 0.096 0.000 0.946 142 G HN 0.147 nan 8.290 nan 0.000 0.522 143 R N -1.096 119.439 120.500 0.058 0.000 2.697 143 R HA 0.069 4.405 4.340 -0.007 0.000 0.265 143 R C 1.521 177.817 176.300 -0.007 0.000 1.009 143 R CA 0.882 57.007 56.100 0.043 0.000 1.099 143 R CB 0.227 30.561 30.300 0.055 0.000 0.965 143 R HN 0.666 nan 8.270 nan 0.000 0.428 144 T N -1.704 112.826 114.554 -0.040 0.000 3.107 144 T HA 0.105 4.451 4.350 -0.007 0.000 0.249 144 T C 0.507 174.913 174.700 -0.490 0.000 1.096 144 T CA 0.261 62.239 62.100 -0.203 0.000 1.012 144 T CB 0.054 68.814 68.868 -0.180 0.000 0.977 144 T HN 0.533 nan 8.240 nan 0.000 0.527 148 K N 0.867 121.318 120.400 0.085 0.000 2.404 148 K HA 0.238 4.553 4.320 -0.007 0.000 0.194 148 K C 0.830 177.470 176.600 0.067 0.000 1.023 148 K CA 0.392 56.715 56.287 0.061 0.000 1.094 148 K CB 1.200 33.721 32.500 0.036 0.000 0.841 148 K HN 0.098 nan 8.250 nan 0.000 0.523 149 G N 0.934 109.793 108.800 0.099 0.000 2.494 149 G HA2 0.216 4.172 3.960 -0.007 0.000 0.270 149 G HA3 0.216 4.172 3.960 -0.007 0.000 0.270 149 G C -0.240 174.706 174.900 0.078 0.000 1.423 149 G CA -0.532 44.626 45.100 0.096 0.000 1.055 149 G HN 0.047 nan 8.290 nan 0.000 0.536 150 R N -0.507 120.039 120.500 0.077 0.000 2.674 150 R HA 0.273 4.609 4.340 -0.007 0.000 0.266 150 R C -0.095 176.249 176.300 0.073 0.000 1.016 150 R CA -0.715 55.425 56.100 0.068 0.000 1.062 150 R CB 0.892 31.227 30.300 0.059 0.000 1.142 150 R HN 0.491 nan 8.270 nan 0.000 0.517 151 Q N 0.707 120.553 119.800 0.075 0.000 2.428 151 Q HA -0.009 4.327 4.340 -0.007 0.000 0.276 151 Q C 0.040 176.099 176.000 0.099 0.000 1.059 151 Q CA 0.446 56.304 55.803 0.091 0.000 0.923 151 Q CB 0.808 29.602 28.738 0.094 0.000 1.283 151 Q HN 0.416 nan 8.270 nan 0.000 0.447 152 S N 0.358 116.130 115.700 0.120 0.000 2.549 152 S HA 0.068 4.534 4.470 -0.007 0.000 0.279 152 S C 1.176 175.899 174.600 0.205 0.000 1.321 152 S CA -0.067 58.207 58.200 0.124 0.000 1.054 152 S CB 0.520 63.766 63.200 0.077 0.000 0.899 152 S HN 0.662 nan 8.310 nan 0.000 0.497 153 T N 2.571 117.219 114.554 0.156 0.000 3.088 153 T HA 0.243 4.589 4.350 -0.007 0.000 0.259 153 T C 0.545 175.407 174.700 0.271 0.000 1.122 153 T CA 0.087 62.293 62.100 0.176 0.000 1.095 153 T CB 0.011 68.935 68.868 0.095 0.000 0.930 153 T HN 0.368 nan 8.240 nan 0.000 0.508 154 R N 1.144 121.757 120.500 0.187 0.000 2.514 154 R HA 0.533 4.869 4.340 -0.007 0.000 0.301 154 R C -0.701 175.485 176.300 -0.190 0.000 0.962 154 R CA -1.465 54.682 56.100 0.079 0.000 0.882 154 R CB 1.355 31.656 30.300 0.002 0.000 1.143 154 R HN 0.238 nan 8.270 nan 0.000 0.452 155 L N 2.535 123.450 121.223 -0.513 0.000 2.455 155 L HA 0.169 4.505 4.340 -0.007 0.000 0.272 155 L C -0.204 176.398 176.870 -0.448 0.000 1.174 155 L CA 0.957 55.209 54.840 -0.981 0.000 0.869 155 L CB 0.184 41.697 42.059 -0.910 0.000 1.130 155 L HN 0.436 nan 8.230 nan 0.000 0.474 156 K N 5.804 125.983 120.400 -0.368 0.000 2.350 156 K HA 0.755 5.071 4.320 -0.007 0.000 0.241 156 K C -0.900 175.603 176.600 -0.161 0.000 0.994 156 K CA -0.833 55.332 56.287 -0.202 0.000 0.839 156 K CB 2.120 34.535 32.500 -0.141 0.000 1.244 156 K HN 0.747 nan 8.250 nan 0.000 0.443 157 M N 0.300 119.836 119.600 -0.106 0.000 2.593 157 M HA 0.691 5.167 4.480 -0.007 0.000 0.290 157 M C -1.701 174.575 176.300 -0.040 0.000 1.244 157 M CA -1.253 54.007 55.300 -0.066 0.000 0.857 157 M CB 1.983 34.546 32.600 -0.063 0.000 1.738 157 M HN 0.431 nan 8.290 nan 0.000 0.461 158 L N 1.031 122.241 121.223 -0.021 0.000 2.526 158 L HA 0.504 4.840 4.340 -0.007 0.000 0.263 158 L C -1.287 175.572 176.870 -0.018 0.000 0.943 158 L CA -0.023 54.809 54.840 -0.014 0.000 0.859 158 L CB 2.427 44.484 42.059 -0.002 0.000 1.313 158 L HN 0.957 nan 8.230 nan 0.000 0.406 159 E N 3.471 123.663 120.200 -0.014 0.000 2.290 159 E HA 0.539 4.885 4.350 -0.007 0.000 0.277 159 E C -1.131 175.451 176.600 -0.030 0.000 1.035 159 E CA -0.489 55.896 56.400 -0.025 0.000 0.873 159 E CB 0.918 30.617 29.700 -0.003 0.000 1.029 159 E HN 0.541 nan 8.360 nan 0.000 0.419 160 V N 2.683 122.553 119.914 -0.073 0.000 2.483 160 V HA 0.535 4.651 4.120 -0.007 0.000 0.297 160 V C -2.600 173.435 176.094 -0.098 0.000 1.027 160 V CA -2.821 59.446 62.300 -0.055 0.000 0.855 160 V CB 1.173 32.975 31.823 -0.034 0.000 0.995 160 V HN 0.615 nan 8.190 nan 0.000 0.424 161 P HA 0.221 nan 4.420 nan 0.000 0.268 161 P C -0.836 176.437 177.300 -0.045 0.000 1.205 161 P CA 0.201 63.294 63.100 -0.011 0.000 0.771 161 P CB 0.129 31.853 31.700 0.039 0.000 0.858 162 Y N 0.910 121.217 120.300 0.012 0.000 2.511 162 Y HA 0.126 4.672 4.550 -0.007 0.000 0.332 162 Y C 0.873 176.734 175.900 -0.066 0.000 1.177 162 Y CA 0.511 58.603 58.100 -0.012 0.000 1.422 162 Y CB 0.217 38.634 38.460 -0.072 0.000 1.271 162 Y HN 0.067 nan 8.280 nan 0.000 0.550 163 V N 3.782 123.728 119.914 0.052 0.000 2.427 163 V HA 0.073 4.189 4.120 -0.007 0.000 0.286 163 V C -0.226 175.811 176.094 -0.095 0.000 1.034 163 V CA -1.280 60.925 62.300 -0.158 0.000 0.893 163 V CB 1.557 33.040 31.823 -0.566 0.000 0.982 163 V HN 0.749 nan 8.190 nan 0.000 0.452 164 D N 3.178 123.519 120.400 -0.098 0.000 2.586 164 D HA -0.072 4.564 4.640 -0.007 0.000 0.234 164 D C 1.343 177.603 176.300 -0.066 0.000 1.132 164 D CA 0.493 54.453 54.000 -0.067 0.000 0.860 164 D CB 0.605 41.375 40.800 -0.051 0.000 1.159 164 D HN 0.517 nan 8.370 nan 0.000 0.490 165 R N 3.096 123.572 120.500 -0.039 0.000 2.105 165 R HA -0.231 4.104 4.340 -0.007 0.000 0.239 165 R C 1.682 177.977 176.300 -0.007 0.000 1.135 165 R CA 1.637 57.727 56.100 -0.017 0.000 0.967 165 R CB -0.162 30.131 30.300 -0.012 0.000 0.861 165 R HN 0.590 nan 8.270 nan 0.000 0.442 166 N N -0.248 118.447 118.700 -0.009 0.000 2.084 166 N HA -0.117 4.619 4.740 -0.007 0.000 0.190 166 N C 1.430 176.950 175.510 0.016 0.000 1.030 166 N CA 2.114 55.167 53.050 0.005 0.000 0.849 166 N CB -0.161 38.327 38.487 0.001 0.000 1.012 166 N HN 0.060 nan 8.380 nan 0.000 0.423 167 S N -0.617 115.086 115.700 0.006 0.000 2.368 167 S HA -0.172 4.294 4.470 -0.007 0.000 0.225 167 S C 2.293 176.932 174.600 0.065 0.000 1.030 167 S CA 1.113 59.335 58.200 0.036 0.000 0.999 167 S CB -0.906 62.304 63.200 0.015 0.000 0.844 167 S HN 0.661 nan 8.310 nan 0.000 0.459 168 c N 2.340 120.932 118.600 -0.014 0.000 2.413 168 c HA -0.107 4.458 4.570 -0.007 0.000 0.277 168 c C 2.481 176.627 174.090 0.093 0.000 1.228 168 c CA 1.163 57.502 56.329 0.016 0.000 1.731 168 c CB -1.147 41.337 42.510 -0.044 0.000 2.042 168 c HN 0.538 nan 8.230 nan 0.000 0.468 169 K N 0.160 120.601 120.400 0.069 0.000 2.097 169 K HA -0.074 4.241 4.320 -0.007 0.000 0.206 169 K C 1.932 178.579 176.600 0.078 0.000 1.049 169 K CA 1.451 57.785 56.287 0.080 0.000 0.933 169 K CB -0.297 32.238 32.500 0.059 0.000 0.717 169 K HN 0.558 nan 8.250 nan 0.000 0.442 170 L N 0.995 122.260 121.223 0.071 0.000 2.131 170 L HA -0.167 4.169 4.340 -0.007 0.000 0.210 170 L C 2.477 179.391 176.870 0.073 0.000 1.092 170 L CA 1.307 56.184 54.840 0.061 0.000 0.759 170 L CB -0.514 41.579 42.059 0.056 0.000 0.903 170 L HN 0.263 nan 8.230 nan 0.000 0.435 171 S N -2.297 113.473 115.700 0.117 0.000 2.489 171 S HA -0.030 4.435 4.470 -0.007 0.000 0.228 171 S C 1.106 175.763 174.600 0.096 0.000 0.995 171 S CA 0.011 58.281 58.200 0.117 0.000 0.934 171 S CB -0.050 63.280 63.200 0.217 0.000 0.771 171 S HN 0.253 nan 8.310 nan 0.000 0.522 172 S N 0.517 116.287 115.700 0.117 0.000 2.541 172 S HA 0.480 4.946 4.470 -0.007 0.000 0.283 172 S C 0.737 175.368 174.600 0.051 0.000 1.196 172 S CA -0.682 57.610 58.200 0.153 0.000 1.062 172 S CB 1.274 64.625 63.200 0.251 0.000 1.009 172 S HN 0.331 nan 8.310 nan 0.000 0.502 173 S N 3.216 118.885 115.700 -0.052 0.000 2.528 173 S HA 0.267 4.733 4.470 -0.007 0.000 0.219 173 S C -0.432 173.752 174.600 -0.693 0.000 0.985 173 S CA 0.254 58.191 58.200 -0.438 0.000 0.914 173 S CB -0.210 62.556 63.200 -0.724 0.000 0.776 173 S HN 0.651 nan 8.310 nan 0.000 0.526 174 F N 0.436 120.445 119.950 0.097 0.000 2.593 174 F HA 0.494 5.015 4.527 -0.010 0.000 0.320 174 F C 0.079 175.943 175.800 0.105 0.000 1.060 174 F CA -1.564 56.450 58.000 0.024 0.000 0.940 174 F CB 0.593 39.489 39.000 -0.173 0.000 1.268 174 F HN -0.167 nan 8.300 nan 0.000 0.475 175 I N 3.929 124.640 120.570 0.234 0.000 2.662 175 I HA -0.014 4.152 4.170 -0.007 0.000 0.285 175 I C 0.036 176.306 176.117 0.255 0.000 1.161 175 I CA 0.173 61.582 61.300 0.182 0.000 1.415 175 I CB -0.059 38.008 38.000 0.111 0.000 1.385 175 I HN 0.284 nan 8.210 nan 0.000 0.552 176 I N 6.924 127.635 120.570 0.234 0.000 2.291 176 I HA 0.076 4.242 4.170 -0.007 0.000 0.292 176 I C 1.166 177.370 176.117 0.145 0.000 1.064 176 I CA -0.174 61.267 61.300 0.235 0.000 1.269 176 I CB 0.267 38.371 38.000 0.174 0.000 1.418 176 I HN 0.579 nan 8.210 nan 0.000 0.485 177 T N 2.731 117.364 114.554 0.133 0.000 2.732 177 T HA 0.151 4.496 4.350 -0.007 0.000 0.287 177 T C 0.915 175.632 174.700 0.027 0.000 0.993 177 T CA -0.350 61.782 62.100 0.054 0.000 0.966 177 T CB 1.074 69.945 68.868 0.005 0.000 1.047 177 T HN 0.569 nan 8.240 nan 0.000 0.527 178 Q N 0.081 119.867 119.800 -0.025 0.000 2.488 178 Q HA 0.002 4.338 4.340 -0.007 0.000 0.211 178 Q C 1.056 177.017 176.000 -0.066 0.000 0.967 178 Q CA 0.474 56.252 55.803 -0.041 0.000 0.926 178 Q CB -0.072 28.628 28.738 -0.064 0.000 0.992 178 Q HN 0.546 nan 8.270 nan 0.000 0.506 179 N N -0.258 118.387 118.700 -0.093 0.000 2.314 179 N HA 0.143 4.879 4.740 -0.007 0.000 0.200 179 N C -0.175 175.400 175.510 0.107 0.000 1.135 179 N CA 0.448 53.459 53.050 -0.065 0.000 0.835 179 N CB 0.495 38.870 38.487 -0.188 0.000 0.989 179 N HN 0.224 nan 8.380 nan 0.000 0.478 180 M N 0.084 119.752 119.600 0.113 0.000 2.619 180 M HA 0.472 4.948 4.480 -0.007 0.000 0.297 180 M C -1.138 175.280 176.300 0.196 0.000 1.229 180 M CA -1.044 54.337 55.300 0.136 0.000 0.860 180 M CB 2.568 35.251 32.600 0.138 0.000 1.741 180 M HN -0.051 nan 8.290 nan 0.000 0.462 181 F N -1.136 118.835 119.950 0.036 0.000 2.643 181 F HA 0.824 5.348 4.527 -0.006 0.000 0.314 181 F C -1.567 174.242 175.800 0.016 0.000 1.096 181 F CA -1.160 56.846 58.000 0.010 0.000 0.953 181 F CB 0.925 39.928 39.000 0.005 0.000 1.345 181 F HN 0.482 nan 8.300 nan 0.000 0.468 182 c N 2.368 121.050 118.600 0.136 0.000 2.358 182 c HA 0.975 5.540 4.570 -0.007 0.000 0.342 182 c C 0.096 174.239 174.090 0.088 0.000 1.234 182 c CA 0.179 56.516 56.329 0.012 0.000 1.969 182 c CB 0.359 42.808 42.510 -0.102 0.000 2.346 182 c HN 1.087 nan 8.230 nan 0.000 0.525 183 A N 2.353 125.225 122.820 0.087 0.000 2.594 183 A HA 0.972 5.288 4.320 -0.007 0.000 0.295 183 A C -0.141 177.543 177.584 0.167 0.000 1.071 183 A CA 0.382 52.441 52.037 0.037 0.000 0.685 183 A CB 1.156 20.050 19.000 -0.178 0.000 1.285 183 A HN 2.169 nan 8.150 nan 0.000 0.405 184 G N -0.324 108.560 108.800 0.139 0.000 2.250 184 G HA2 0.323 4.279 3.960 -0.007 0.000 0.196 184 G HA3 0.323 4.279 3.960 -0.007 0.000 0.196 184 G C 1.095 176.164 174.900 0.283 0.000 1.308 184 G CA 0.779 46.007 45.100 0.213 0.000 1.207 184 G HN 2.250 nan 8.290 nan 0.000 0.505 185 T N -0.441 114.075 114.554 -0.063 0.000 2.814 185 T HA -0.269 4.077 4.350 -0.007 0.000 0.264 185 T C 1.267 175.955 174.700 -0.019 0.000 1.050 185 T CA 2.442 64.516 62.100 -0.045 0.000 1.147 185 T CB -0.457 68.397 68.868 -0.024 0.000 0.833 185 T HN 0.809 nan 8.240 nan 0.000 0.498 186 K N 1.608 122.009 120.400 0.000 0.000 2.524 186 K HA -0.053 4.262 4.320 -0.007 0.000 0.279 186 K C 0.202 176.807 176.600 0.009 0.000 0.993 186 K CA 0.016 56.310 56.287 0.012 0.000 1.030 186 K CB 0.301 32.815 32.500 0.024 0.000 0.891 186 K HN 0.223 nan 8.250 nan 0.000 0.488 187 Q N 3.928 123.737 119.800 0.015 0.000 3.223 187 Q HA 0.064 4.400 4.340 -0.007 0.000 0.299 187 Q C -0.946 175.063 176.000 0.014 0.000 1.385 187 Q CA 0.662 56.477 55.803 0.020 0.000 0.942 187 Q CB -0.028 28.733 28.738 0.038 0.000 1.748 187 Q HN 0.508 nan 8.270 nan 0.000 0.523 188 E N 0.757 120.965 120.200 0.012 0.000 2.290 188 E HA 0.472 4.817 4.350 -0.007 0.000 0.274 188 E C -1.334 175.279 176.600 0.022 0.000 0.889 188 E CA -0.482 55.924 56.400 0.010 0.000 0.760 188 E CB 1.851 31.559 29.700 0.014 0.000 1.206 188 E HN 0.077 nan 8.360 nan 0.000 0.419 189 D N 0.345 120.756 120.400 0.020 0.000 2.807 189 D HA 0.366 5.002 4.640 -0.007 0.000 0.279 189 D C -1.379 174.940 176.300 0.032 0.000 1.247 189 D CA -0.311 53.713 54.000 0.040 0.000 0.749 189 D CB 1.315 42.128 40.800 0.022 0.000 1.264 189 D HN 0.455 nan 8.370 nan 0.000 0.421 190 A N -0.023 122.827 122.820 0.050 0.000 2.310 190 A HA 0.676 4.992 4.320 -0.007 0.000 0.260 190 A C 0.303 177.890 177.584 0.004 0.000 1.112 190 A CA 0.167 52.222 52.037 0.031 0.000 0.804 190 A CB 0.412 19.427 19.000 0.026 0.000 1.081 190 A HN 0.740 nan 8.150 nan 0.000 0.499 191 c N -2.064 116.543 118.600 0.011 0.000 3.276 191 c HA 0.474 5.040 4.570 -0.007 0.000 0.370 191 c C -0.431 173.683 174.090 0.040 0.000 1.624 191 c CA -0.496 55.843 56.329 0.018 0.000 1.179 191 c CB 0.591 43.109 42.510 0.015 0.000 1.909 191 c HN 1.021 nan 8.230 nan 0.000 0.434 192 Q N 0.365 120.196 119.800 0.052 0.000 2.286 192 Q HA 0.388 4.724 4.340 -0.007 0.000 0.290 192 Q C 1.065 177.116 176.000 0.086 0.000 1.049 192 Q CA 1.785 57.633 55.803 0.075 0.000 0.923 192 Q CB 0.280 29.062 28.738 0.073 0.000 1.183 192 Q HN 1.634 nan 8.270 nan 0.000 0.383 193 G N 3.877 112.740 108.800 0.105 0.000 2.232 193 G HA2 -0.213 3.743 3.960 -0.007 0.000 0.226 193 G HA3 -0.213 3.743 3.960 -0.007 0.000 0.226 193 G C 0.399 175.349 174.900 0.082 0.000 0.996 193 G CA 0.228 45.389 45.100 0.101 0.000 0.626 193 G HN 0.743 nan 8.290 nan 0.000 0.509 194 D N 1.129 121.575 120.400 0.077 0.000 2.333 194 D HA 0.161 4.797 4.640 -0.007 0.000 0.208 194 D C 1.410 177.745 176.300 0.059 0.000 0.984 194 D CA 0.875 54.915 54.000 0.066 0.000 0.873 194 D CB 0.084 40.915 40.800 0.053 0.000 0.935 194 D HN 0.436 nan 8.370 nan 0.000 0.521 195 S N -0.543 115.205 115.700 0.081 0.000 2.560 195 S HA 0.354 4.820 4.470 -0.007 0.000 0.284 195 S C 1.567 176.167 174.600 0.001 0.000 1.327 195 S CA 0.418 58.682 58.200 0.106 0.000 1.055 195 S CB 1.272 64.669 63.200 0.328 0.000 0.868 195 S HN 0.421 nan 8.310 nan 0.000 0.506 196 G N 1.474 110.265 108.800 -0.016 0.000 2.217 196 G HA2 -0.176 3.779 3.960 -0.007 0.000 0.246 196 G HA3 -0.176 3.779 3.960 -0.007 0.000 0.246 196 G C 0.420 175.327 174.900 0.011 0.000 0.990 196 G CA -0.083 44.975 45.100 -0.070 0.000 0.627 196 G HN 1.136 nan 8.290 nan 0.000 0.522 197 G N 0.427 109.259 108.800 0.053 0.000 2.588 197 G HA2 0.622 4.578 3.960 -0.007 0.000 0.281 197 G HA3 0.622 4.578 3.960 -0.007 0.000 0.281 197 G C -2.356 172.643 174.900 0.164 0.000 1.236 197 G CA -0.556 44.605 45.100 0.102 0.000 0.969 197 G HN 0.272 nan 8.290 nan 0.000 0.504 198 P HA 0.160 nan 4.420 nan 0.000 0.279 198 P C -0.806 176.647 177.300 0.256 0.000 1.239 198 P CA -0.107 63.126 63.100 0.221 0.000 0.789 198 P CB 0.955 32.807 31.700 0.253 0.000 0.933 199 H N 3.008 122.176 119.070 0.163 0.000 2.587 199 H HA 0.463 5.015 4.556 -0.007 0.000 0.325 199 H C -1.151 174.227 175.328 0.084 0.000 1.012 199 H CA -0.705 55.402 56.048 0.098 0.000 1.213 199 H CB 1.059 30.842 29.762 0.036 0.000 1.431 199 H HN 0.197 nan 8.280 nan 0.000 0.492 200 V N 2.710 122.559 119.914 -0.109 0.000 2.960 200 V HA 0.677 4.793 4.120 -0.007 0.000 0.315 200 V C -0.302 175.783 176.094 -0.016 0.000 1.087 200 V CA -0.751 61.543 62.300 -0.010 0.000 0.982 200 V CB 1.898 33.653 31.823 -0.114 0.000 1.039 200 V HN 0.729 nan 8.190 nan 0.000 0.437 201 T N 2.795 117.423 114.554 0.123 0.000 2.824 201 T HA 0.530 4.876 4.350 -0.007 0.000 0.282 201 T C -0.375 174.397 174.700 0.121 0.000 0.993 201 T CA -0.455 61.724 62.100 0.132 0.000 0.967 201 T CB 1.437 70.419 68.868 0.189 0.000 0.960 201 T HN 0.936 nan 8.240 nan 0.000 0.441 202 R N 2.481 122.969 120.500 -0.020 0.000 2.357 202 R HA 0.561 4.897 4.340 -0.007 0.000 0.296 202 R C -1.492 174.841 176.300 0.054 0.000 1.052 202 R CA -0.464 55.468 56.100 -0.280 0.000 0.988 202 R CB 0.470 30.469 30.300 -0.502 0.000 1.025 202 R HN 0.582 nan 8.270 nan 0.000 0.469 203 F N 4.366 124.311 119.950 -0.008 0.000 2.617 203 F HA 0.260 4.783 4.527 -0.007 0.000 0.325 203 F C -0.661 175.202 175.800 0.105 0.000 1.179 203 F CA -0.676 57.383 58.000 0.098 0.000 0.965 203 F CB 1.105 40.237 39.000 0.221 0.000 1.232 203 F HN 0.699 nan 8.300 nan 0.000 0.461 204 K N 5.411 125.516 120.400 -0.492 0.000 3.451 204 K HA -0.248 4.068 4.320 -0.007 0.000 0.273 204 K C -0.392 176.143 176.600 -0.108 0.000 0.944 204 K CA 1.148 57.252 56.287 -0.306 0.000 0.734 204 K CB -1.078 31.238 32.500 -0.306 0.000 1.437 204 K HN 0.856 nan 8.250 nan 0.000 0.454 205 D N -1.819 118.502 120.400 -0.131 0.000 3.059 205 D HA -0.141 4.495 4.640 -0.007 0.000 0.220 205 D C -0.468 175.798 176.300 -0.057 0.000 1.169 205 D CA 2.028 55.980 54.000 -0.080 0.000 0.902 205 D CB -0.951 39.849 40.800 -0.001 0.000 1.116 205 D HN 0.476 nan 8.370 nan 0.000 0.417 206 T N 0.127 114.613 114.554 -0.112 0.000 2.848 206 T HA 0.492 4.838 4.350 -0.007 0.000 0.285 206 T C -0.397 174.108 174.700 -0.326 0.000 0.995 206 T CA -0.485 61.538 62.100 -0.127 0.000 0.970 206 T CB 1.248 70.063 68.868 -0.089 0.000 0.976 206 T HN -0.114 nan 8.240 nan 0.000 0.441 207 Y N 1.990 122.088 120.300 -0.338 0.000 2.335 207 Y HA 0.571 5.117 4.550 -0.007 0.000 0.339 207 Y C -0.382 175.138 175.900 -0.633 0.000 0.987 207 Y CA -1.045 56.823 58.100 -0.387 0.000 1.140 207 Y CB 0.722 38.805 38.460 -0.628 0.000 1.173 207 Y HN 0.544 nan 8.280 nan 0.000 0.486 208 F N 2.154 122.072 119.950 -0.053 0.000 2.469 208 F HA 0.424 4.947 4.527 -0.007 0.000 0.332 208 F C -0.010 175.764 175.800 -0.042 0.000 1.103 208 F CA -1.212 56.772 58.000 -0.027 0.000 0.979 208 F CB 1.372 40.425 39.000 0.087 0.000 1.137 208 F HN 0.160 nan 8.300 nan 0.000 0.463 209 V N 3.765 123.743 119.914 0.108 0.000 2.479 209 V HA 0.166 4.282 4.120 -0.007 0.000 0.281 209 V C 0.622 176.847 176.094 0.217 0.000 1.031 209 V CA 0.703 63.069 62.300 0.110 0.000 1.038 209 V CB 0.677 32.543 31.823 0.072 0.000 0.981 209 V HN 1.017 nan 8.190 nan 0.000 0.478 210 T N 2.807 117.534 114.554 0.288 0.000 2.959 210 T HA 0.505 4.851 4.350 -0.007 0.000 0.254 210 T C 0.616 175.538 174.700 0.370 0.000 1.003 210 T CA 0.367 62.645 62.100 0.297 0.000 0.950 210 T CB 0.520 69.579 68.868 0.318 0.000 1.090 210 T HN 1.138 nan 8.240 nan 0.000 0.503 211 G N 0.467 109.521 108.800 0.423 0.000 2.649 211 G HA2 0.666 4.622 3.960 -0.007 0.000 0.290 211 G HA3 0.666 4.622 3.960 -0.007 0.000 0.290 211 G C -2.051 173.051 174.900 0.337 0.000 1.426 211 G CA -0.997 44.341 45.100 0.397 0.000 0.794 211 G HN 0.309 nan 8.290 nan 0.000 0.483 212 I N 0.589 121.324 120.570 0.275 0.000 2.466 212 I HA 0.292 4.458 4.170 -0.007 0.000 0.289 212 I C 0.034 176.253 176.117 0.171 0.000 1.026 212 I CA -1.084 60.341 61.300 0.208 0.000 1.078 212 I CB 2.316 40.385 38.000 0.115 0.000 1.249 212 I HN 0.163 nan 8.210 nan 0.000 0.429 213 V N 5.108 125.110 119.914 0.145 0.000 2.493 213 V HA -0.030 4.085 4.120 -0.007 0.000 0.292 213 V C 0.865 176.923 176.094 -0.060 0.000 1.016 213 V CA 0.804 63.035 62.300 -0.115 0.000 1.097 213 V CB 0.885 32.704 31.823 -0.007 0.000 0.947 213 V HN 0.979 nan 8.190 nan 0.000 0.479 214 S N 5.142 120.733 115.700 -0.181 0.000 3.066 214 S HA 0.340 4.806 4.470 -0.007 0.000 0.235 214 S C -0.084 174.669 174.600 0.255 0.000 0.995 214 S CA 0.016 58.313 58.200 0.162 0.000 0.835 214 S CB 0.522 63.833 63.200 0.185 0.000 0.814 214 S HN 0.875 nan 8.310 nan 0.000 0.594 215 W N -0.211 120.990 121.300 -0.165 0.000 2.989 215 W HA 0.627 5.288 4.660 0.001 0.000 0.344 215 W C -0.792 175.594 176.519 -0.222 0.000 1.233 215 W CA -0.678 56.527 57.345 -0.233 0.000 1.187 215 W CB 0.383 29.603 29.460 -0.400 0.000 1.443 215 W HN 0.481 nan 8.180 nan 0.000 0.573 216 G N 0.510 109.354 108.800 0.074 0.000 2.703 216 G HA2 0.460 4.416 3.960 -0.007 0.000 0.294 216 G HA3 0.460 4.416 3.960 -0.007 0.000 0.294 216 G C -1.610 173.382 174.900 0.153 0.000 1.451 216 G CA -0.845 44.236 45.100 -0.032 0.000 0.869 216 G HN 0.479 nan 8.290 nan 0.000 0.516 220 c N -0.011 118.600 118.600 0.017 0.000 2.431 220 c HA 0.745 5.311 4.570 -0.007 0.000 0.321 220 c C 1.147 175.241 174.090 0.008 0.000 1.202 220 c CA 0.614 56.949 56.329 0.010 0.000 1.398 220 c CB 0.154 42.675 42.510 0.019 0.000 2.047 220 c HN 2.475 nan 8.230 nan 0.000 0.465 221 A N 2.492 125.309 122.820 -0.005 0.000 2.816 221 A HA -0.229 4.087 4.320 -0.007 0.000 0.270 221 A C 1.302 178.872 177.584 -0.024 0.000 1.413 221 A CA 1.639 53.669 52.037 -0.011 0.000 0.866 221 A CB -1.541 17.463 19.000 0.007 0.000 1.032 221 A HN 0.953 nan 8.150 nan 0.000 0.642 222 R N -0.870 119.610 120.500 -0.032 0.000 0.604 222 R HA 0.266 4.602 4.340 -0.007 0.000 0.044 222 R C 2.045 178.296 176.300 -0.081 0.000 0.427 222 R CA 0.530 56.606 56.100 -0.039 0.000 2.173 222 R CB -0.704 29.581 30.300 -0.025 0.000 0.474 222 R HN 1.355 nan 8.270 nan 0.000 0.809 223 G N 1.415 110.103 108.800 -0.187 0.000 2.400 223 G HA2 -0.312 3.644 3.960 -0.007 0.000 0.332 223 G HA3 -0.312 3.644 3.960 -0.007 0.000 0.332 223 G C -0.068 174.651 174.900 -0.301 0.000 0.964 223 G CA 1.327 46.297 45.100 -0.215 0.000 0.703 223 G HN 0.178 nan 8.290 nan 0.000 0.528 224 K N -1.016 119.171 120.400 -0.355 0.000 2.328 224 K HA 0.649 4.965 4.320 -0.007 0.000 0.246 224 K C -0.853 175.474 176.600 -0.455 0.000 0.955 224 K CA -0.746 55.367 56.287 -0.290 0.000 0.817 224 K CB 1.734 34.173 32.500 -0.101 0.000 1.208 224 K HN 0.144 nan 8.250 nan 0.000 0.432 225 Y N -1.198 119.080 120.300 -0.037 0.000 2.659 225 Y HA 0.503 5.048 4.550 -0.008 0.000 0.333 225 Y C 1.011 176.835 175.900 -0.126 0.000 1.064 225 Y CA -1.016 57.055 58.100 -0.048 0.000 1.141 225 Y CB 1.399 39.842 38.460 -0.028 0.000 1.316 225 Y HN 0.680 nan 8.280 nan 0.000 0.509 226 G N 1.272 110.128 108.800 0.093 0.000 2.395 226 G HA2 0.517 4.473 3.960 -0.007 0.000 0.283 226 G HA3 0.517 4.473 3.960 -0.007 0.000 0.283 226 G C -1.021 173.690 174.900 -0.314 0.000 1.178 226 G CA -0.385 44.630 45.100 -0.142 0.000 0.837 226 G HN 0.318 nan 8.290 nan 0.000 0.518 227 I N 1.451 121.563 120.570 -0.762 0.000 2.378 227 I HA 0.346 4.512 4.170 -0.007 0.000 0.291 227 I C -0.977 174.576 176.117 -0.940 0.000 0.992 227 I CA -1.370 59.391 61.300 -0.899 0.000 1.154 227 I CB 0.999 37.980 38.000 -1.698 0.000 1.315 227 I HN 0.345 nan 8.210 nan 0.000 0.448 228 Y N 2.915 122.796 120.300 -0.699 0.000 2.429 228 Y HA 0.380 4.926 4.550 -0.006 0.000 0.342 228 Y C 0.909 176.544 175.900 -0.441 0.000 1.004 228 Y CA -0.787 56.907 58.100 -0.676 0.000 1.075 228 Y CB 1.675 39.357 38.460 -1.297 0.000 1.214 228 Y HN 0.438 nan 8.280 nan 0.000 0.455 229 T N 2.967 117.512 114.554 -0.016 0.000 2.888 229 T HA 0.045 4.391 4.350 -0.007 0.000 0.301 229 T C 0.058 174.923 174.700 0.274 0.000 1.001 229 T CA -0.453 61.728 62.100 0.134 0.000 1.147 229 T CB 0.139 69.075 68.868 0.115 0.000 0.931 229 T HN 0.392 nan 8.240 nan 0.000 0.541 230 K N 3.771 124.400 120.400 0.382 0.000 2.220 230 K HA 0.206 4.522 4.320 -0.007 0.000 0.283 230 K C 1.056 177.876 176.600 0.367 0.000 1.098 230 K CA -0.337 56.225 56.287 0.458 0.000 0.928 230 K CB -0.054 32.645 32.500 0.332 0.000 1.214 230 K HN 0.385 nan 8.250 nan 0.000 0.442 231 V N 2.854 122.985 119.914 0.363 0.000 2.469 231 V HA -0.293 3.822 4.120 -0.007 0.000 0.251 231 V C 2.285 178.531 176.094 0.254 0.000 1.064 231 V CA 2.410 64.917 62.300 0.344 0.000 1.066 231 V CB -0.812 31.181 31.823 0.284 0.000 0.667 231 V HN 0.958 nan 8.190 nan 0.000 0.461 232 T N -1.139 113.494 114.554 0.132 0.000 2.849 232 T HA -0.155 4.191 4.350 -0.007 0.000 0.270 232 T C 1.782 176.477 174.700 -0.008 0.000 1.066 232 T CA 1.380 63.508 62.100 0.046 0.000 1.130 232 T CB -0.440 68.406 68.868 -0.036 0.000 0.864 232 T HN 0.502 nan 8.240 nan 0.000 0.481 233 A N 0.200 122.961 122.820 -0.098 0.000 2.119 233 A HA 0.351 4.666 4.320 -0.007 0.000 0.217 233 A C 1.311 178.563 177.584 -0.554 0.000 1.153 233 A CA 0.373 52.172 52.037 -0.397 0.000 0.692 233 A CB -0.640 17.961 19.000 -0.665 0.000 0.799 233 A HN 0.579 nan 8.150 nan 0.000 0.458 234 F N -1.293 118.731 119.950 0.125 0.000 2.683 234 F HA 0.337 4.859 4.527 -0.008 0.000 0.306 234 F C 1.263 177.237 175.800 0.291 0.000 1.102 234 F CA -0.431 57.699 58.000 0.216 0.000 1.244 234 F CB -0.048 39.048 39.000 0.161 0.000 1.029 234 F HN 0.025 nan 8.300 nan 0.000 0.545 235 L N 0.002 121.406 121.223 0.301 0.000 2.046 235 L HA -0.206 4.130 4.340 -0.007 0.000 0.208 235 L C 2.253 179.259 176.870 0.227 0.000 1.077 235 L CA 1.586 56.571 54.840 0.242 0.000 0.747 235 L CB -0.405 41.747 42.059 0.156 0.000 0.896 235 L HN 0.112 nan 8.230 nan 0.000 0.432 236 K N -1.156 119.374 120.400 0.217 0.000 2.097 236 K HA -0.225 4.091 4.320 -0.007 0.000 0.205 236 K C 1.912 178.652 176.600 0.233 0.000 1.050 236 K CA 1.641 58.037 56.287 0.181 0.000 0.938 236 K CB -0.289 32.301 32.500 0.150 0.000 0.718 236 K HN 0.300 nan 8.250 nan 0.000 0.442 237 W N 1.829 123.233 121.300 0.174 0.000 2.358 237 W HA -0.120 4.536 4.660 -0.006 0.000 0.303 237 W C 1.550 178.150 176.519 0.134 0.000 1.208 237 W CA 1.240 58.701 57.345 0.193 0.000 1.274 237 W CB -0.068 29.619 29.460 0.378 0.000 1.138 237 W HN -0.098 nan 8.180 nan 0.000 0.515 238 I N 0.371 121.207 120.570 0.444 0.000 2.226 238 I HA -0.298 3.868 4.170 -0.007 0.000 0.245 238 I C 2.119 178.194 176.117 -0.071 0.000 1.100 238 I CA 2.034 63.443 61.300 0.181 0.000 1.374 238 I CB -0.698 37.477 38.000 0.292 0.000 1.057 238 I HN -0.052 nan 8.210 nan 0.000 0.413 239 D N 0.796 121.191 120.400 -0.007 0.000 2.123 239 D HA -0.181 4.455 4.640 -0.007 0.000 0.196 239 D C 2.366 178.581 176.300 -0.140 0.000 0.992 239 D CA 1.426 55.389 54.000 -0.062 0.000 0.833 239 D CB 0.083 40.883 40.800 -0.001 0.000 0.954 239 D HN 0.113 nan 8.370 nan 0.000 0.455 240 R N -0.277 120.131 120.500 -0.153 0.000 2.081 240 R HA -0.030 4.306 4.340 -0.007 0.000 0.235 240 R C 2.441 178.556 176.300 -0.309 0.000 1.131 240 R CA 1.317 57.295 56.100 -0.202 0.000 0.960 240 R CB -0.236 29.951 30.300 -0.189 0.000 0.856 240 R HN 0.102 nan 8.270 nan 0.000 0.436 241 S N 0.787 116.200 115.700 -0.478 0.000 2.419 241 S HA -0.074 4.392 4.470 -0.007 0.000 0.233 241 S C 1.780 176.121 174.600 -0.431 0.000 1.016 241 S CA 1.160 59.051 58.200 -0.515 0.000 0.974 241 S CB -0.002 62.732 63.200 -0.777 0.000 0.786 241 S HN 0.283 nan 8.310 nan 0.000 0.492 242 M N 0.312 119.595 119.600 -0.529 0.000 2.541 242 M HA 0.117 4.593 4.480 -0.007 0.000 0.252 242 M C 1.294 177.362 176.300 -0.388 0.000 1.125 242 M CA 0.772 55.545 55.300 -0.878 0.000 1.091 242 M CB -0.064 32.083 32.600 -0.756 0.000 1.420 242 M HN 0.056 nan 8.290 nan 0.000 0.486 243 K N 0.519 120.789 120.400 -0.217 0.000 2.387 243 K HA 0.222 4.537 4.320 -0.007 0.000 0.198 243 K C 0.559 177.123 176.600 -0.061 0.000 1.022 243 K CA 0.454 56.682 56.287 -0.099 0.000 1.128 243 K CB 0.418 32.868 32.500 -0.084 0.000 0.853 243 K HN 0.370 nan 8.250 nan 0.000 0.523 244 T N 0.000 114.520 114.554 -0.057 0.000 3.816 244 T HA 0.000 4.346 4.350 -0.007 0.000 0.228 244 T CA 0.000 62.082 62.100 -0.030 0.000 1.349 244 T CB 0.000 68.832 68.868 -0.060 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658