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 1ldn_1_E DATA FIRST_RESID 15 DATA SEQUENCE MKNNGGARVV VIGAGFVGAS YVFALMNQGI ADEIVLIDAN ESKAIGDAMD DATA SEQUENCE FNHGKVFAPK PVDIWHGDYD DCRDADLVVI CAGANQKPGE TRLDLVDKNI DATA SEQUENCE AIFRSIVESV MASGFQGLFL VATNPVDILT YATWKFSGLP HERVIGSGTI DATA SEQUENCE LDTARFRFLL GEYFSVAPQN VHAYIIGEHG DTELPVWSQA YIGVMPIRKL DATA SEQUENCE VESKGEEAQK DLERIFVNVR DAAYQIIEKK GATYYGIAMG LARVTRAILH DATA SEQUENCE NENAILTVSA YLDGLYGERD VYIGVPAVIN RNGIREVIEI ELNDDEKNRF DATA SEQUENCE HHSAATLKSV LARAFT 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 15 M HA 0.000 nan 4.480 nan 0.000 0.227 15 M C 0.000 176.347 176.300 0.078 0.000 1.140 15 M CA 0.000 55.331 55.300 0.051 0.000 0.988 15 M CB 0.000 32.627 32.600 0.045 0.000 1.302 16 K N 0.668 121.114 120.400 0.076 0.000 2.442 16 K HA 0.124 4.444 4.320 -0.000 0.000 0.198 16 K C 0.518 177.202 176.600 0.139 0.000 1.042 16 K CA 0.877 57.234 56.287 0.117 0.000 0.958 16 K CB -0.021 32.538 32.500 0.098 0.000 0.766 16 K HN 0.415 nan 8.250 nan 0.000 0.474 17 N N 1.551 120.296 118.700 0.076 0.000 2.918 17 N HA 0.065 4.805 4.740 -0.000 0.000 0.270 17 N C -1.411 174.123 175.510 0.040 0.000 1.536 17 N CA -0.147 52.923 53.050 0.033 0.000 0.877 17 N CB 0.013 38.498 38.487 -0.003 0.000 1.190 17 N HN 0.046 nan 8.380 nan 0.000 0.492 18 N N 0.653 119.402 118.700 0.080 0.000 2.586 18 N HA -0.186 4.554 4.740 -0.000 0.000 0.282 18 N C 0.506 176.048 175.510 0.054 0.000 1.171 18 N CA 1.109 54.205 53.050 0.077 0.000 0.733 18 N CB -1.071 37.444 38.487 0.046 0.000 0.910 18 N HN 0.683 nan 8.380 nan 0.000 0.548 19 G N -2.024 106.813 108.800 0.061 0.000 4.211 19 G HA2 0.470 4.430 3.960 -0.000 0.000 0.192 19 G HA3 0.470 4.430 3.960 -0.000 0.000 0.192 19 G C 0.319 175.246 174.900 0.044 0.000 0.951 19 G CA 0.205 45.331 45.100 0.043 0.000 0.804 19 G HN 0.813 nan 8.290 nan 0.000 0.489 20 G N -0.192 108.641 108.800 0.054 0.000 3.222 20 G HA2 0.687 4.647 3.960 -0.000 0.000 0.263 20 G HA3 0.687 4.647 3.960 -0.000 0.000 0.263 20 G C -0.386 174.539 174.900 0.042 0.000 1.312 20 G CA 0.155 45.283 45.100 0.046 0.000 0.934 20 G HN 0.980 nan 8.290 nan 0.000 0.577 21 A N 0.141 122.980 122.820 0.032 0.000 2.438 21 A HA 0.533 4.853 4.320 -0.000 0.000 0.280 21 A C 0.646 178.231 177.584 0.001 0.000 1.160 21 A CA -0.052 51.996 52.037 0.018 0.000 0.821 21 A CB -0.246 18.760 19.000 0.010 0.000 1.101 21 A HN 0.661 nan 8.150 nan 0.000 0.515 22 R N 2.631 123.134 120.500 0.005 0.000 2.368 22 R HA 0.570 4.910 4.340 -0.000 0.000 0.302 22 R C -1.566 174.700 176.300 -0.056 0.000 1.002 22 R CA -0.308 55.770 56.100 -0.037 0.000 0.929 22 R CB 1.055 31.357 30.300 0.004 0.000 1.073 22 R HN 0.389 nan 8.270 nan 0.000 0.464 23 V N 5.205 125.050 119.914 -0.115 0.000 2.443 23 V HA 0.270 4.390 4.120 -0.000 0.000 0.293 23 V C -0.515 175.489 176.094 -0.150 0.000 1.021 23 V CA -0.904 61.345 62.300 -0.085 0.000 0.848 23 V CB 1.671 33.468 31.823 -0.044 0.000 0.998 23 V HN 0.556 nan 8.190 nan 0.000 0.424 24 V N 5.854 125.679 119.914 -0.148 0.000 2.364 24 V HA 0.320 4.440 4.120 -0.000 0.000 0.272 24 V C 0.068 176.087 176.094 -0.126 0.000 1.036 24 V CA -0.339 61.841 62.300 -0.199 0.000 0.880 24 V CB 1.823 33.498 31.823 -0.246 0.000 0.991 24 V HN 0.638 nan 8.190 nan 0.000 0.460 25 V N 7.343 127.199 119.914 -0.096 0.000 2.318 25 V HA 0.366 4.486 4.120 -0.000 0.000 0.271 25 V C 0.258 176.314 176.094 -0.062 0.000 1.030 25 V CA -0.285 62.007 62.300 -0.013 0.000 0.844 25 V CB 1.191 33.059 31.823 0.075 0.000 1.015 25 V HN 0.640 nan 8.190 nan 0.000 0.460 26 I N 4.887 125.416 120.570 -0.069 0.000 2.256 26 I HA 0.608 4.778 4.170 -0.000 0.000 0.294 26 I C 0.822 176.907 176.117 -0.054 0.000 1.127 26 I CA -0.022 61.226 61.300 -0.087 0.000 1.247 26 I CB 0.398 38.341 38.000 -0.096 0.000 1.460 26 I HN 0.809 nan 8.210 nan 0.000 0.511 27 G N 4.415 113.194 108.800 -0.035 0.000 3.306 27 G HA2 0.136 4.096 3.960 -0.000 0.000 0.672 27 G HA3 0.136 4.096 3.960 -0.000 0.000 0.672 27 G C -0.345 174.553 174.900 -0.004 0.000 1.212 27 G CA -0.399 44.689 45.100 -0.021 0.000 1.150 27 G HN 0.818 nan 8.290 nan 0.000 0.509 28 A N 1.775 124.585 122.820 -0.017 0.000 3.282 28 A HA 0.776 5.096 4.320 -0.000 0.000 0.287 28 A C 1.399 178.932 177.584 -0.085 0.000 1.366 28 A CA 1.050 53.081 52.037 -0.008 0.000 1.069 28 A CB -0.243 18.758 19.000 0.003 0.000 1.109 28 A HN 1.930 nan 8.150 nan 0.000 0.638 29 G N -0.659 108.082 108.800 -0.098 0.000 2.624 29 G HA2 0.383 4.343 3.960 -0.000 0.000 0.217 29 G HA3 0.383 4.343 3.960 -0.000 0.000 0.217 29 G C 0.601 175.338 174.900 -0.271 0.000 1.506 29 G CA -0.217 44.746 45.100 -0.228 0.000 1.072 29 G HN 0.186 nan 8.290 nan 0.000 0.568 30 F N -0.657 119.161 119.950 -0.219 0.000 2.128 30 F HA -0.006 4.521 4.527 -0.000 0.000 0.295 30 F C 2.917 178.563 175.800 -0.257 0.000 1.100 30 F CA 0.698 58.398 58.000 -0.499 0.000 1.260 30 F CB -0.709 37.759 39.000 -0.888 0.000 1.009 30 F HN -0.006 nan 8.300 nan 0.000 0.476 31 V N -0.251 119.755 119.914 0.154 0.000 2.270 31 V HA -0.185 3.935 4.120 -0.000 0.000 0.245 31 V C 2.737 178.939 176.094 0.180 0.000 1.043 31 V CA 1.876 64.294 62.300 0.197 0.000 1.014 31 V CB -1.577 30.338 31.823 0.153 0.000 0.645 31 V HN 0.438 nan 8.190 nan 0.000 0.447 32 G N 0.033 108.904 108.800 0.117 0.000 2.529 32 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.219 32 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.219 32 G C 1.620 176.649 174.900 0.214 0.000 1.177 32 G CA 1.375 46.556 45.100 0.136 0.000 0.773 32 G HN 0.663 nan 8.290 nan 0.000 0.573 33 A N -0.252 122.686 122.820 0.195 0.000 2.123 33 A HA 0.339 4.659 4.320 -0.000 0.000 0.214 33 A C 2.594 180.399 177.584 0.367 0.000 1.152 33 A CA 1.635 53.860 52.037 0.314 0.000 0.728 33 A CB -0.108 19.072 19.000 0.301 0.000 0.814 33 A HN 0.298 nan 8.150 nan 0.000 0.464 34 S N -1.073 114.828 115.700 0.335 0.000 2.355 34 S HA -0.136 4.334 4.470 -0.000 0.000 0.222 34 S C 1.814 176.644 174.600 0.384 0.000 1.031 34 S CA 1.359 59.820 58.200 0.436 0.000 0.993 34 S CB -0.578 62.890 63.200 0.447 0.000 0.859 34 S HN 0.735 nan 8.310 nan 0.000 0.453 35 Y N 2.802 123.214 120.300 0.187 0.000 2.081 35 Y HA -0.205 4.345 4.550 -0.000 0.000 0.280 35 Y C 2.187 178.109 175.900 0.036 0.000 1.163 35 Y CA 1.287 59.446 58.100 0.098 0.000 1.135 35 Y CB -0.867 37.629 38.460 0.060 0.000 0.970 35 Y HN 0.029 nan 8.280 nan 0.000 0.498 36 V N 0.024 119.804 119.914 -0.224 0.000 2.490 36 V HA -0.264 3.856 4.120 -0.000 0.000 0.250 36 V C 2.186 178.007 176.094 -0.456 0.000 1.061 36 V CA 1.936 63.944 62.300 -0.487 0.000 1.064 36 V CB -0.996 30.508 31.823 -0.532 0.000 0.670 36 V HN 0.473 nan 8.190 nan 0.000 0.461 37 F N 1.177 120.943 119.950 -0.307 0.000 2.128 37 F HA 0.029 4.556 4.527 -0.000 0.000 0.295 37 F C 2.271 178.017 175.800 -0.090 0.000 1.100 37 F CA 0.831 58.774 58.000 -0.094 0.000 1.260 37 F CB -0.822 38.331 39.000 0.255 0.000 1.009 37 F HN 0.089 nan 8.300 nan 0.000 0.476 38 A N 1.006 123.795 122.820 -0.051 0.000 1.849 38 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 38 A C 2.364 179.819 177.584 -0.214 0.000 1.202 38 A CA 2.151 54.114 52.037 -0.124 0.000 0.629 38 A CB -1.378 17.615 19.000 -0.011 0.000 0.834 38 A HN 0.433 nan 8.150 nan 0.000 0.447 39 L N -1.384 119.654 121.223 -0.307 0.000 2.051 39 L HA -0.296 4.044 4.340 -0.000 0.000 0.214 39 L C 2.884 179.625 176.870 -0.215 0.000 1.076 39 L CA 2.111 56.776 54.840 -0.291 0.000 0.758 39 L CB -0.594 41.206 42.059 -0.433 0.000 0.890 39 L HN 0.577 nan 8.230 nan 0.000 0.433 40 M N -0.281 119.175 119.600 -0.240 0.000 2.077 40 M HA -0.195 4.285 4.480 -0.000 0.000 0.261 40 M C 2.120 178.337 176.300 -0.140 0.000 1.070 40 M CA 1.793 56.992 55.300 -0.169 0.000 1.125 40 M CB -0.211 32.294 32.600 -0.158 0.000 1.339 40 M HN 0.310 nan 8.290 nan 0.000 0.409 41 N N 0.151 118.719 118.700 -0.220 0.000 2.142 41 N HA -0.170 4.570 4.740 -0.000 0.000 0.186 41 N C 1.645 177.081 175.510 -0.123 0.000 1.023 41 N CA 1.372 54.298 53.050 -0.206 0.000 0.852 41 N CB -0.338 37.930 38.487 -0.366 0.000 0.998 41 N HN 0.570 nan 8.380 nan 0.000 0.424 42 Q N -0.283 119.446 119.800 -0.118 0.000 2.123 42 Q HA 0.031 4.370 4.340 -0.000 0.000 0.199 42 Q C 0.512 176.490 176.000 -0.037 0.000 0.966 42 Q CA 0.875 56.638 55.803 -0.065 0.000 0.845 42 Q CB 0.172 28.877 28.738 -0.056 0.000 0.907 42 Q HN 0.453 nan 8.270 nan 0.000 0.439 43 G N 0.801 109.572 108.800 -0.048 0.000 2.325 43 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.248 43 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.248 43 G C 0.327 175.226 174.900 -0.002 0.000 1.108 43 G CA 0.078 45.164 45.100 -0.023 0.000 0.881 43 G HN 0.295 nan 8.290 nan 0.000 0.494 44 I N -0.183 120.367 120.570 -0.033 0.000 2.364 44 I HA 0.273 4.443 4.170 -0.000 0.000 0.241 44 I C 2.110 178.216 176.117 -0.017 0.000 1.082 44 I CA 1.251 62.544 61.300 -0.013 0.000 1.401 44 I CB -0.258 37.707 38.000 -0.059 0.000 1.126 44 I HN 0.494 nan 8.210 nan 0.000 0.429 45 A N 0.254 123.036 122.820 -0.063 0.000 2.517 45 A HA 0.216 4.536 4.320 -0.000 0.000 0.280 45 A C 0.282 177.853 177.584 -0.022 0.000 1.353 45 A CA -0.176 51.834 52.037 -0.045 0.000 0.907 45 A CB 0.293 19.244 19.000 -0.082 0.000 1.495 45 A HN 0.244 nan 8.150 nan 0.000 0.506 46 D N -0.952 119.441 120.400 -0.010 0.000 2.479 46 D HA 0.187 4.827 4.640 -0.000 0.000 0.221 46 D C -0.526 175.796 176.300 0.035 0.000 1.104 46 D CA 0.641 54.654 54.000 0.020 0.000 0.849 46 D CB 0.705 41.530 40.800 0.042 0.000 1.072 46 D HN 0.638 nan 8.370 nan 0.000 0.502 47 E N 0.432 120.622 120.200 -0.017 0.000 2.335 47 E HA 0.527 4.877 4.350 -0.000 0.000 0.280 47 E C -0.883 175.548 176.600 -0.282 0.000 0.918 47 E CA -0.404 55.953 56.400 -0.073 0.000 0.765 47 E CB 2.950 32.689 29.700 0.065 0.000 1.218 47 E HN -0.102 nan 8.360 nan 0.000 0.425 48 I N 2.004 122.290 120.570 -0.474 0.000 2.512 48 I HA 0.339 4.509 4.170 -0.000 0.000 0.287 48 I C -0.918 174.755 176.117 -0.739 0.000 1.069 48 I CA -1.085 59.930 61.300 -0.475 0.000 1.056 48 I CB 1.896 39.703 38.000 -0.321 0.000 1.229 48 I HN 0.192 nan 8.210 nan 0.000 0.429 49 V N 6.731 126.216 119.914 -0.716 0.000 2.435 49 V HA 0.464 4.584 4.120 -0.000 0.000 0.290 49 V C -0.007 175.870 176.094 -0.362 0.000 1.030 49 V CA -0.591 61.251 62.300 -0.765 0.000 0.881 49 V CB 1.870 33.274 31.823 -0.699 0.000 0.983 49 V HN 0.473 nan 8.190 nan 0.000 0.445 50 L N 5.993 127.085 121.223 -0.219 0.000 2.272 50 L HA 0.601 4.941 4.340 -0.000 0.000 0.289 50 L C -0.643 176.205 176.870 -0.037 0.000 1.032 50 L CA -0.267 54.536 54.840 -0.061 0.000 0.810 50 L CB 1.359 43.453 42.059 0.059 0.000 1.205 50 L HN 0.497 nan 8.230 nan 0.000 0.422 51 I N 2.839 123.353 120.570 -0.093 0.000 2.382 51 I HA 0.346 4.516 4.170 -0.000 0.000 0.286 51 I C -0.833 175.262 176.117 -0.037 0.000 1.002 51 I CA -0.157 61.063 61.300 -0.133 0.000 1.135 51 I CB 1.916 39.684 38.000 -0.386 0.000 1.288 51 I HN 0.563 nan 8.210 nan 0.000 0.448 52 D N 3.488 123.922 120.400 0.057 0.000 2.732 52 D HA 0.593 5.233 4.640 -0.000 0.000 0.229 52 D C 0.528 176.856 176.300 0.048 0.000 1.152 52 D CA -0.401 53.616 54.000 0.028 0.000 0.854 52 D CB 2.242 43.043 40.800 0.002 0.000 1.590 52 D HN 0.485 nan 8.370 nan 0.000 0.468 53 A N 2.912 125.747 122.820 0.026 0.000 1.968 53 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 53 A C 1.074 178.668 177.584 0.017 0.000 1.169 53 A CA 0.757 52.816 52.037 0.037 0.000 0.638 53 A CB -0.553 18.464 19.000 0.029 0.000 0.812 53 A HN 0.646 nan 8.150 nan 0.000 0.446 54 N N 0.290 118.983 118.700 -0.013 0.000 3.083 54 N HA 0.091 4.831 4.740 -0.000 0.000 0.260 54 N C 0.460 175.923 175.510 -0.079 0.000 1.163 54 N CA -0.136 52.888 53.050 -0.044 0.000 1.060 54 N CB 0.204 38.656 38.487 -0.059 0.000 1.345 54 N HN 0.366 nan 8.380 nan 0.000 0.515 55 E N 0.384 120.535 120.200 -0.083 0.000 2.147 55 E HA -0.241 4.109 4.350 -0.000 0.000 0.199 55 E C 1.363 177.786 176.600 -0.295 0.000 1.005 55 E CA 1.026 57.287 56.400 -0.233 0.000 0.810 55 E CB -0.073 29.520 29.700 -0.178 0.000 0.736 55 E HN 0.533 nan 8.360 nan 0.000 0.460 56 S N 0.620 116.218 115.700 -0.171 0.000 2.369 56 S HA -0.226 4.244 4.470 -0.000 0.000 0.225 56 S C 1.841 176.347 174.600 -0.158 0.000 1.043 56 S CA 1.781 59.895 58.200 -0.144 0.000 1.074 56 S CB -0.142 62.999 63.200 -0.098 0.000 0.962 56 S HN 0.055 nan 8.310 nan 0.000 0.433 57 K N 1.800 122.113 120.400 -0.145 0.000 1.987 57 K HA 0.016 4.336 4.320 -0.000 0.000 0.216 57 K C 2.073 178.585 176.600 -0.146 0.000 1.051 57 K CA 1.956 58.158 56.287 -0.142 0.000 0.942 57 K CB -1.217 31.205 32.500 -0.131 0.000 0.722 57 K HN 0.264 nan 8.250 nan 0.000 0.444 58 A N 0.545 123.277 122.820 -0.147 0.000 1.986 58 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 58 A C 2.383 179.888 177.584 -0.132 0.000 1.171 58 A CA 1.819 53.797 52.037 -0.098 0.000 0.640 58 A CB -0.673 18.318 19.000 -0.016 0.000 0.811 58 A HN 0.399 nan 8.150 nan 0.000 0.451 59 I N -0.940 119.472 120.570 -0.263 0.000 2.353 59 I HA -0.136 4.034 4.170 -0.000 0.000 0.248 59 I C 2.608 178.650 176.117 -0.125 0.000 1.119 59 I CA 1.064 62.244 61.300 -0.201 0.000 1.417 59 I CB -0.520 37.335 38.000 -0.243 0.000 1.078 59 I HN 0.422 nan 8.210 nan 0.000 0.421 60 G N 0.096 108.809 108.800 -0.144 0.000 2.421 60 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.217 60 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.217 60 G C 1.208 175.982 174.900 -0.210 0.000 1.143 60 G CA 0.468 45.478 45.100 -0.150 0.000 0.784 60 G HN 0.258 nan 8.290 nan 0.000 0.541 61 D N 0.786 121.057 120.400 -0.215 0.000 2.277 61 D HA 0.118 4.758 4.640 -0.000 0.000 0.208 61 D C 2.701 178.841 176.300 -0.267 0.000 0.962 61 D CA 0.792 54.568 54.000 -0.373 0.000 0.865 61 D CB -0.035 40.627 40.800 -0.230 0.000 0.939 61 D HN 0.277 nan 8.370 nan 0.000 0.510 62 A N 1.176 123.965 122.820 -0.052 0.000 1.835 62 A HA -0.184 4.136 4.320 -0.000 0.000 0.215 62 A C 2.237 179.789 177.584 -0.055 0.000 1.199 62 A CA 1.479 53.552 52.037 0.059 0.000 0.615 62 A CB -0.634 18.413 19.000 0.079 0.000 0.838 62 A HN 0.131 nan 8.150 nan 0.000 0.444 63 M N -0.966 118.524 119.600 -0.183 0.000 2.159 63 M HA -0.145 4.335 4.480 -0.000 0.000 0.263 63 M C 1.810 177.610 176.300 -0.833 0.000 1.063 63 M CA 1.847 56.887 55.300 -0.433 0.000 1.110 63 M CB -0.614 31.817 32.600 -0.281 0.000 1.374 63 M HN 0.407 nan 8.290 nan 0.000 0.411 64 D N 0.282 120.406 120.400 -0.461 0.000 2.123 64 D HA -0.093 4.547 4.640 -0.000 0.000 0.200 64 D C 1.686 177.835 176.300 -0.252 0.000 0.976 64 D CA 1.379 55.166 54.000 -0.356 0.000 0.831 64 D CB 0.035 40.604 40.800 -0.386 0.000 0.974 64 D HN 0.187 nan 8.370 nan 0.000 0.469 65 F N 1.016 120.914 119.950 -0.087 0.000 2.084 65 F HA -0.065 4.462 4.527 -0.000 0.000 0.296 65 F C 2.373 178.189 175.800 0.026 0.000 1.111 65 F CA 0.759 58.771 58.000 0.020 0.000 1.224 65 F CB -1.043 37.985 39.000 0.047 0.000 0.991 65 F HN -0.030 nan 8.300 nan 0.000 0.471 66 N N 0.064 118.843 118.700 0.131 0.000 2.069 66 N HA -0.248 4.492 4.740 -0.000 0.000 0.196 66 N C 1.677 177.258 175.510 0.118 0.000 1.024 66 N CA 1.958 55.047 53.050 0.065 0.000 0.869 66 N CB -0.881 37.582 38.487 -0.039 0.000 1.035 66 N HN 0.513 nan 8.380 nan 0.000 0.434 67 H N -1.425 117.693 119.070 0.080 0.000 2.491 67 H HA 0.043 4.599 4.556 -0.000 0.000 0.290 67 H C 1.853 177.218 175.328 0.061 0.000 1.050 67 H CA 0.687 56.762 56.048 0.044 0.000 1.309 67 H CB 0.026 29.808 29.762 0.033 0.000 1.392 67 H HN 0.273 nan 8.280 nan 0.000 0.554 68 G N 1.072 110.020 108.800 0.248 0.000 2.838 68 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.210 68 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.210 68 G C 1.520 176.546 174.900 0.210 0.000 1.153 68 G CA 0.063 45.342 45.100 0.297 0.000 0.778 68 G HN 0.417 nan 8.290 nan 0.000 0.539 69 K N 0.640 121.115 120.400 0.126 0.000 2.280 69 K HA 0.002 4.322 4.320 -0.000 0.000 0.202 69 K C 1.825 178.398 176.600 -0.046 0.000 1.047 69 K CA 1.113 57.443 56.287 0.072 0.000 0.942 69 K CB -0.385 32.163 32.500 0.079 0.000 0.739 69 K HN 0.098 nan 8.250 nan 0.000 0.457 70 V N 0.798 120.573 119.914 -0.231 0.000 2.794 70 V HA -0.194 3.926 4.120 -0.000 0.000 0.260 70 V C 1.266 177.197 176.094 -0.271 0.000 1.103 70 V CA 1.434 63.542 62.300 -0.320 0.000 1.125 70 V CB -0.955 30.586 31.823 -0.470 0.000 0.702 70 V HN 0.291 nan 8.190 nan 0.000 0.494 71 F N 0.015 120.004 119.950 0.065 0.000 2.720 71 F HA 0.604 5.131 4.527 -0.000 0.000 0.301 71 F C 1.543 177.371 175.800 0.047 0.000 1.103 71 F CA -0.627 57.406 58.000 0.056 0.000 1.291 71 F CB -0.829 38.210 39.000 0.065 0.000 1.086 71 F HN 0.022 nan 8.300 nan 0.000 0.592 72 A N 2.271 125.200 122.820 0.182 0.000 2.492 72 A HA 0.204 4.524 4.320 -0.000 0.000 0.236 72 A C -1.055 176.577 177.584 0.079 0.000 1.078 72 A CA -0.640 51.462 52.037 0.109 0.000 0.773 72 A CB -0.396 18.645 19.000 0.069 0.000 1.023 72 A HN 0.087 nan 8.150 nan 0.000 0.504 73 P HA 0.037 nan 4.420 nan 0.000 0.225 73 P C 0.168 177.482 177.300 0.025 0.000 1.156 73 P CA 1.172 64.290 63.100 0.030 0.000 0.787 73 P CB 0.303 32.008 31.700 0.007 0.000 0.802 74 K N 0.073 120.485 120.400 0.019 0.000 2.464 74 K HA 0.367 4.687 4.320 -0.000 0.000 0.253 74 K C -2.844 173.768 176.600 0.020 0.000 0.933 74 K CA -2.568 53.729 56.287 0.017 0.000 0.801 74 K CB 2.252 34.756 32.500 0.007 0.000 1.271 74 K HN -0.190 nan 8.250 nan 0.000 0.430 75 P HA 0.037 nan 4.420 nan 0.000 0.266 75 P C -0.574 176.743 177.300 0.027 0.000 1.195 75 P CA -0.177 62.939 63.100 0.027 0.000 0.768 75 P CB 0.912 32.628 31.700 0.027 0.000 0.838 76 V N 1.668 121.604 119.914 0.036 0.000 3.216 76 V HA 0.448 4.568 4.120 -0.000 0.000 0.302 76 V C -1.809 174.329 176.094 0.074 0.000 1.286 76 V CA -0.612 61.708 62.300 0.033 0.000 1.048 76 V CB 2.787 34.606 31.823 -0.006 0.000 1.081 76 V HN 0.475 nan 8.190 nan 0.000 0.442 77 D N 2.521 122.982 120.400 0.101 0.000 2.358 77 D HA 0.570 5.210 4.640 -0.000 0.000 0.253 77 D C -0.802 175.638 176.300 0.234 0.000 1.288 77 D CA -0.097 54.039 54.000 0.228 0.000 0.950 77 D CB 0.922 41.925 40.800 0.339 0.000 1.197 77 D HN 0.529 nan 8.370 nan 0.000 0.550 78 I N 2.863 123.545 120.570 0.187 0.000 2.499 78 I HA 0.673 4.843 4.170 -0.000 0.000 0.296 78 I C -0.666 175.640 176.117 0.316 0.000 0.992 78 I CA -0.532 60.828 61.300 0.101 0.000 1.297 78 I CB 0.849 38.893 38.000 0.073 0.000 1.410 78 I HN 0.411 nan 8.210 nan 0.000 0.507 79 W N 5.225 126.549 121.300 0.039 0.000 3.499 79 W HA 0.312 4.972 4.660 -0.000 0.000 0.288 79 W C -1.684 174.868 176.519 0.054 0.000 1.258 79 W CA -0.806 56.566 57.345 0.045 0.000 1.203 79 W CB 0.099 29.568 29.460 0.015 0.000 1.325 79 W HN 0.568 nan 8.180 nan 0.000 0.564 80 H N 2.396 121.597 119.070 0.218 0.000 2.800 80 H HA 0.578 5.134 4.556 -0.000 0.000 0.291 80 H C -0.141 175.304 175.328 0.195 0.000 1.076 80 H CA 0.996 57.105 56.048 0.101 0.000 1.452 80 H CB 0.676 30.476 29.762 0.064 0.000 1.461 80 H HN 0.873 nan 8.280 nan 0.000 0.488 81 G N 3.719 112.295 108.800 -0.374 0.000 3.209 81 G HA2 0.326 4.286 3.960 -0.000 0.000 0.236 81 G HA3 0.326 4.286 3.960 -0.000 0.000 0.236 81 G C -1.097 173.535 174.900 -0.445 0.000 1.329 81 G CA -0.656 44.281 45.100 -0.271 0.000 1.015 81 G HN 0.735 nan 8.290 nan 0.000 0.571 82 D N -2.558 117.700 120.400 -0.237 0.000 2.493 82 D HA 0.299 4.939 4.640 -0.000 0.000 0.239 82 D C 0.241 176.428 176.300 -0.190 0.000 1.049 82 D CA -0.981 52.910 54.000 -0.181 0.000 1.008 82 D CB 0.826 41.607 40.800 -0.031 0.000 1.398 82 D HN 0.290 nan 8.370 nan 0.000 0.513 83 Y N 0.284 120.564 120.300 -0.033 0.000 2.241 83 Y HA -0.177 4.373 4.550 -0.000 0.000 0.286 83 Y C 1.685 177.584 175.900 -0.002 0.000 1.166 83 Y CA 1.626 59.710 58.100 -0.026 0.000 1.203 83 Y CB -0.341 38.108 38.460 -0.018 0.000 0.977 83 Y HN 0.375 nan 8.280 nan 0.000 0.529 84 D N 0.121 120.594 120.400 0.123 0.000 2.228 84 D HA -0.170 4.469 4.640 -0.000 0.000 0.203 84 D C 0.565 176.913 176.300 0.080 0.000 0.988 84 D CA 1.658 55.714 54.000 0.093 0.000 0.864 84 D CB -0.450 40.392 40.800 0.069 0.000 0.928 84 D HN 0.583 nan 8.370 nan 0.000 0.469 85 D N -0.762 119.674 120.400 0.058 0.000 2.352 85 D HA 0.039 4.679 4.640 -0.000 0.000 0.236 85 D C 1.099 177.428 176.300 0.048 0.000 1.148 85 D CA -0.070 53.984 54.000 0.089 0.000 0.844 85 D CB -0.143 40.762 40.800 0.175 0.000 0.933 85 D HN 0.172 nan 8.370 nan 0.000 0.507 86 C N -0.260 119.070 119.300 0.049 0.000 2.518 86 C HA 0.119 4.579 4.460 -0.000 0.000 0.283 86 C C 2.434 177.555 174.990 0.218 0.000 1.351 86 C CA -0.315 58.730 59.018 0.045 0.000 1.745 86 C CB -0.549 27.164 27.740 -0.045 0.000 2.107 86 C HN 0.400 nan 8.230 nan 0.000 0.502 87 R N 1.028 121.636 120.500 0.181 0.000 2.228 87 R HA -0.203 4.137 4.340 -0.000 0.000 0.259 87 R C 0.322 176.699 176.300 0.129 0.000 1.183 87 R CA 1.785 57.981 56.100 0.160 0.000 1.002 87 R CB -0.156 30.206 30.300 0.102 0.000 0.879 87 R HN 0.494 nan 8.270 nan 0.000 0.467 88 D N -1.405 119.075 120.400 0.133 0.000 2.513 88 D HA 0.182 4.822 4.640 -0.000 0.000 0.222 88 D C -0.944 175.424 176.300 0.114 0.000 1.210 88 D CA 0.063 54.123 54.000 0.099 0.000 0.825 88 D CB 1.097 41.950 40.800 0.087 0.000 1.037 88 D HN 0.219 nan 8.370 nan 0.000 0.506 89 A N 0.624 123.556 122.820 0.186 0.000 2.320 89 A HA 0.280 4.600 4.320 -0.000 0.000 0.287 89 A C 0.662 178.398 177.584 0.253 0.000 1.181 89 A CA -0.328 51.813 52.037 0.173 0.000 0.831 89 A CB 0.570 19.625 19.000 0.091 0.000 1.102 89 A HN -0.133 nan 8.150 nan 0.000 0.513 90 D N 0.968 121.443 120.400 0.124 0.000 2.097 90 D HA 0.054 4.694 4.640 -0.000 0.000 0.197 90 D C 0.250 176.639 176.300 0.148 0.000 0.984 90 D CA 1.263 55.313 54.000 0.083 0.000 0.826 90 D CB 0.021 40.842 40.800 0.035 0.000 0.973 90 D HN 0.380 nan 8.370 nan 0.000 0.460 91 L N -0.045 121.255 121.223 0.128 0.000 2.401 91 L HA 0.469 4.809 4.340 -0.000 0.000 0.266 91 L C -1.624 175.227 176.870 -0.032 0.000 0.991 91 L CA -0.965 53.930 54.840 0.092 0.000 0.818 91 L CB 2.410 44.504 42.059 0.058 0.000 1.321 91 L HN -0.224 nan 8.230 nan 0.000 0.413 92 V N 4.842 124.676 119.914 -0.134 0.000 2.349 92 V HA 0.434 4.554 4.120 -0.000 0.000 0.284 92 V C -0.490 175.598 176.094 -0.011 0.000 1.014 92 V CA -0.816 61.341 62.300 -0.239 0.000 0.826 92 V CB 1.405 32.820 31.823 -0.680 0.000 1.009 92 V HN 0.468 nan 8.190 nan 0.000 0.431 93 V N 5.764 125.666 119.914 -0.020 0.000 2.406 93 V HA 0.423 4.543 4.120 -0.000 0.000 0.272 93 V C 0.198 176.278 176.094 -0.024 0.000 1.043 93 V CA -0.309 61.962 62.300 -0.048 0.000 0.915 93 V CB 1.307 32.999 31.823 -0.219 0.000 0.988 93 V HN 0.669 nan 8.190 nan 0.000 0.466 94 I N 4.443 125.032 120.570 0.032 0.000 2.297 94 I HA 0.246 4.416 4.170 -0.000 0.000 0.291 94 I C 0.156 176.303 176.117 0.049 0.000 1.033 94 I CA -0.044 61.271 61.300 0.024 0.000 1.253 94 I CB 1.161 39.177 38.000 0.027 0.000 1.396 94 I HN 0.706 nan 8.210 nan 0.000 0.476 95 C N 5.175 124.482 119.300 0.012 0.000 3.115 95 C HA 0.427 4.887 4.460 -0.000 0.000 0.277 95 C C 1.216 176.236 174.990 0.050 0.000 1.460 95 C CA -0.435 58.603 59.018 0.035 0.000 1.789 95 C CB -0.688 27.056 27.740 0.007 0.000 2.674 95 C HN 0.784 nan 8.230 nan 0.000 0.582 96 A N 0.817 123.658 122.820 0.034 0.000 2.316 96 A HA 0.765 5.085 4.320 -0.000 0.000 0.284 96 A C 0.643 178.305 177.584 0.129 0.000 1.115 96 A CA 0.916 52.965 52.037 0.019 0.000 0.812 96 A CB -0.050 18.894 19.000 -0.093 0.000 1.064 96 A HN 1.300 nan 8.150 nan 0.000 0.489 97 G N -0.647 108.211 108.800 0.097 0.000 2.352 97 G HA2 0.492 4.452 3.960 -0.000 0.000 0.324 97 G HA3 0.492 4.452 3.960 -0.000 0.000 0.324 97 G C -0.033 174.920 174.900 0.088 0.000 1.249 97 G CA -0.194 44.985 45.100 0.131 0.000 1.053 97 G HN 2.151 nan 8.290 nan 0.000 0.492 98 A N 0.238 123.111 122.820 0.088 0.000 2.396 98 A HA 0.586 4.906 4.320 -0.000 0.000 0.279 98 A C 0.451 178.075 177.584 0.067 0.000 1.165 98 A CA 0.201 52.278 52.037 0.066 0.000 0.824 98 A CB 0.167 19.200 19.000 0.056 0.000 1.100 98 A HN 1.054 nan 8.150 nan 0.000 0.516 99 N N 2.244 120.986 118.700 0.069 0.000 2.444 99 N HA 0.270 5.010 4.740 -0.000 0.000 0.271 99 N C -0.290 175.264 175.510 0.073 0.000 1.069 99 N CA -0.329 52.770 53.050 0.082 0.000 0.965 99 N CB 0.922 39.471 38.487 0.104 0.000 1.092 99 N HN 0.670 nan 8.380 nan 0.000 0.476 100 Q N 1.571 121.414 119.800 0.071 0.000 2.304 100 Q HA 0.301 4.641 4.340 -0.000 0.000 0.260 100 Q C -0.448 175.602 176.000 0.083 0.000 0.965 100 Q CA -0.115 55.732 55.803 0.073 0.000 0.898 100 Q CB 0.679 29.466 28.738 0.082 0.000 1.196 100 Q HN 0.300 nan 8.270 nan 0.000 0.402 101 K N 3.168 123.610 120.400 0.070 0.000 2.258 101 K HA 0.291 4.611 4.320 -0.000 0.000 0.264 101 K C -2.233 174.408 176.600 0.068 0.000 1.007 101 K CA -1.761 54.562 56.287 0.061 0.000 0.941 101 K CB -0.147 32.379 32.500 0.043 0.000 0.966 101 K HN 0.467 nan 8.250 nan 0.000 0.480 102 P HA -0.030 nan 4.420 nan 0.000 0.269 102 P C 0.686 177.997 177.300 0.018 0.000 1.215 102 P CA 0.434 63.567 63.100 0.054 0.000 0.780 102 P CB 0.726 32.452 31.700 0.042 0.000 0.898 103 G N 0.957 109.742 108.800 -0.024 0.000 2.956 103 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.210 103 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.210 103 G C -0.029 174.839 174.900 -0.053 0.000 1.316 103 G CA -0.212 44.859 45.100 -0.048 0.000 0.819 103 G HN 0.568 nan 8.290 nan 0.000 0.544 104 E N 1.478 121.678 120.200 0.000 0.000 2.374 104 E HA 0.522 4.872 4.350 -0.000 0.000 0.260 104 E C 0.737 177.390 176.600 0.088 0.000 1.101 104 E CA 0.413 56.827 56.400 0.023 0.000 0.907 104 E CB 1.068 30.794 29.700 0.043 0.000 1.014 104 E HN 0.570 nan 8.360 nan 0.000 0.427 105 T N -0.657 113.945 114.554 0.080 0.000 2.938 105 T HA 0.367 4.717 4.350 -0.000 0.000 0.285 105 T C 0.922 175.676 174.700 0.089 0.000 1.028 105 T CA -0.740 61.455 62.100 0.158 0.000 1.005 105 T CB 1.515 70.426 68.868 0.072 0.000 1.157 105 T HN 0.294 nan 8.240 nan 0.000 0.550 106 R N 0.160 120.690 120.500 0.049 0.000 2.154 106 R HA -0.044 4.296 4.340 -0.000 0.000 0.236 106 R C 2.341 178.631 176.300 -0.017 0.000 1.121 106 R CA 2.232 58.325 56.100 -0.012 0.000 0.915 106 R CB -1.706 28.557 30.300 -0.062 0.000 0.856 106 R HN 0.719 nan 8.270 nan 0.000 0.431 107 L N 0.846 122.048 121.223 -0.035 0.000 2.270 107 L HA -0.254 4.086 4.340 -0.000 0.000 0.217 107 L C 1.312 178.156 176.870 -0.043 0.000 1.107 107 L CA 1.155 55.962 54.840 -0.054 0.000 0.772 107 L CB -0.620 41.402 42.059 -0.063 0.000 0.902 107 L HN 0.294 nan 8.230 nan 0.000 0.439 108 D N -0.020 120.368 120.400 -0.021 0.000 2.350 108 D HA -0.074 4.566 4.640 -0.000 0.000 0.216 108 D C 2.126 178.418 176.300 -0.014 0.000 0.968 108 D CA 0.892 54.882 54.000 -0.016 0.000 0.894 108 D CB 0.093 40.890 40.800 -0.005 0.000 0.909 108 D HN 0.411 nan 8.370 nan 0.000 0.520 109 L N -0.094 121.119 121.223 -0.017 0.000 2.492 109 L HA -0.019 4.321 4.340 -0.000 0.000 0.223 109 L C 2.291 179.143 176.870 -0.029 0.000 1.132 109 L CA -0.091 54.741 54.840 -0.012 0.000 0.850 109 L CB -0.098 41.958 42.059 -0.004 0.000 0.966 109 L HN -0.154 nan 8.230 nan 0.000 0.454 110 V N 1.067 120.947 119.914 -0.057 0.000 2.238 110 V HA -0.440 3.680 4.120 -0.000 0.000 0.253 110 V C 2.197 178.260 176.094 -0.051 0.000 1.050 110 V CA 2.546 64.796 62.300 -0.084 0.000 1.045 110 V CB -0.441 31.320 31.823 -0.102 0.000 0.670 110 V HN 0.574 nan 8.190 nan 0.000 0.469 111 D N -0.801 119.582 120.400 -0.028 0.000 2.190 111 D HA -0.202 4.438 4.640 -0.000 0.000 0.200 111 D C 2.020 178.337 176.300 0.029 0.000 0.992 111 D CA 1.557 55.559 54.000 0.003 0.000 0.854 111 D CB -0.265 40.537 40.800 0.002 0.000 0.936 111 D HN 0.368 nan 8.370 nan 0.000 0.462 112 K N 1.302 121.716 120.400 0.022 0.000 1.967 112 K HA -0.071 4.249 4.320 -0.000 0.000 0.212 112 K C 1.715 178.360 176.600 0.075 0.000 1.044 112 K CA 1.080 57.392 56.287 0.043 0.000 0.942 112 K CB -0.567 31.954 32.500 0.035 0.000 0.726 112 K HN -0.120 nan 8.250 nan 0.000 0.440 113 N N 0.930 119.666 118.700 0.060 0.000 2.069 113 N HA -0.139 4.601 4.740 -0.000 0.000 0.191 113 N C 1.833 177.430 175.510 0.145 0.000 1.031 113 N CA 1.495 54.606 53.050 0.103 0.000 0.852 113 N CB -0.287 38.199 38.487 -0.001 0.000 1.018 113 N HN 0.234 nan 8.380 nan 0.000 0.423 114 I N 1.083 121.684 120.570 0.053 0.000 2.208 114 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 114 I C 2.230 178.537 176.117 0.316 0.000 1.097 114 I CA 0.933 62.326 61.300 0.156 0.000 1.363 114 I CB -0.760 37.296 38.000 0.093 0.000 1.051 114 I HN 0.067 nan 8.210 nan 0.000 0.413 115 A N 1.778 124.717 122.820 0.198 0.000 1.869 115 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 115 A C 2.231 179.919 177.584 0.175 0.000 1.203 115 A CA 2.032 54.159 52.037 0.149 0.000 0.638 115 A CB -1.075 17.980 19.000 0.092 0.000 0.831 115 A HN 0.428 nan 8.150 nan 0.000 0.450 116 I N -1.964 118.738 120.570 0.219 0.000 2.423 116 I HA -0.261 3.909 4.170 -0.000 0.000 0.254 116 I C 2.161 178.383 176.117 0.174 0.000 1.151 116 I CA 1.266 62.674 61.300 0.180 0.000 1.421 116 I CB -0.424 37.688 38.000 0.187 0.000 1.079 116 I HN 0.273 nan 8.210 nan 0.000 0.431 117 F N 1.180 121.211 119.950 0.135 0.000 2.234 117 F HA -0.046 4.481 4.527 -0.000 0.000 0.296 117 F C 2.584 178.495 175.800 0.185 0.000 1.089 117 F CA 0.971 59.083 58.000 0.188 0.000 1.343 117 F CB -0.505 38.641 39.000 0.242 0.000 1.040 117 F HN -0.100 nan 8.300 nan 0.000 0.498 118 R N -0.251 120.362 120.500 0.188 0.000 2.103 118 R HA -0.162 4.178 4.340 -0.000 0.000 0.242 118 R C 2.267 178.477 176.300 -0.151 0.000 1.142 118 R CA 1.673 57.590 56.100 -0.306 0.000 0.960 118 R CB -0.970 29.005 30.300 -0.542 0.000 0.858 118 R HN 0.191 nan 8.270 nan 0.000 0.439 119 S N 1.198 116.842 115.700 -0.095 0.000 2.361 119 S HA -0.132 4.338 4.470 -0.000 0.000 0.214 119 S C 2.083 176.581 174.600 -0.171 0.000 1.034 119 S CA 1.331 59.453 58.200 -0.130 0.000 1.025 119 S CB -0.336 62.805 63.200 -0.098 0.000 0.996 119 S HN 0.172 nan 8.310 nan 0.000 0.422 120 I N 1.589 122.075 120.570 -0.140 0.000 2.053 120 I HA -0.262 3.908 4.170 -0.000 0.000 0.236 120 I C 2.275 178.360 176.117 -0.054 0.000 1.038 120 I CA 1.317 62.555 61.300 -0.104 0.000 1.304 120 I CB -1.124 36.754 38.000 -0.203 0.000 1.023 120 I HN 0.127 nan 8.210 nan 0.000 0.395 121 V N 0.681 120.574 119.914 -0.034 0.000 2.223 121 V HA -0.401 3.719 4.120 -0.000 0.000 0.253 121 V C 2.495 178.630 176.094 0.068 0.000 1.061 121 V CA 2.447 64.769 62.300 0.036 0.000 1.035 121 V CB -0.933 30.950 31.823 0.100 0.000 0.653 121 V HN 0.469 nan 8.190 nan 0.000 0.454 122 E N 0.114 120.307 120.200 -0.012 0.000 2.147 122 E HA -0.239 4.111 4.350 -0.000 0.000 0.199 122 E C 2.343 178.889 176.600 -0.091 0.000 1.005 122 E CA 2.030 58.399 56.400 -0.051 0.000 0.810 122 E CB -0.219 29.412 29.700 -0.115 0.000 0.736 122 E HN 0.733 nan 8.360 nan 0.000 0.460 123 S N 0.337 115.895 115.700 -0.237 0.000 2.414 123 S HA -0.095 4.375 4.470 -0.000 0.000 0.227 123 S C 2.231 176.754 174.600 -0.127 0.000 1.022 123 S CA 0.905 58.859 58.200 -0.409 0.000 0.958 123 S CB -0.149 62.376 63.200 -1.126 0.000 0.797 123 S HN 0.313 nan 8.310 nan 0.000 0.493 124 V N 1.037 120.997 119.914 0.077 0.000 2.343 124 V HA -0.175 3.945 4.120 -0.000 0.000 0.247 124 V C 2.069 178.298 176.094 0.224 0.000 1.051 124 V CA 1.770 64.212 62.300 0.237 0.000 1.036 124 V CB -0.662 31.247 31.823 0.144 0.000 0.654 124 V HN 0.306 nan 8.190 nan 0.000 0.451 125 M N 1.455 121.196 119.600 0.236 0.000 2.115 125 M HA -0.043 4.437 4.480 -0.000 0.000 0.258 125 M C 2.348 178.737 176.300 0.147 0.000 1.071 125 M CA 2.792 58.231 55.300 0.232 0.000 1.100 125 M CB -1.282 31.427 32.600 0.182 0.000 1.292 125 M HN 0.498 nan 8.290 nan 0.000 0.415 126 A N -1.047 121.823 122.820 0.083 0.000 2.076 126 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 126 A C 2.278 179.908 177.584 0.077 0.000 1.160 126 A CA 2.199 54.267 52.037 0.052 0.000 0.653 126 A CB -1.319 17.685 19.000 0.006 0.000 0.801 126 A HN 0.691 nan 8.150 nan 0.000 0.455 127 S N -1.088 114.682 115.700 0.117 0.000 2.419 127 S HA 0.209 4.678 4.470 -0.000 0.000 0.233 127 S C 1.483 176.159 174.600 0.126 0.000 1.016 127 S CA 1.679 59.960 58.200 0.135 0.000 0.974 127 S CB -0.566 62.740 63.200 0.178 0.000 0.786 127 S HN 2.074 nan 8.310 nan 0.000 0.492 128 G N 0.211 109.095 108.800 0.139 0.000 2.145 128 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.176 128 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.176 128 G C -0.211 174.755 174.900 0.111 0.000 1.013 128 G CA -0.142 45.018 45.100 0.099 0.000 0.689 128 G HN 0.687 nan 8.290 nan 0.000 0.506 129 F N 1.579 121.535 119.950 0.011 0.000 2.459 129 F HA 0.531 5.058 4.527 -0.000 0.000 0.346 129 F C 1.078 176.858 175.800 -0.034 0.000 1.128 129 F CA 0.710 58.693 58.000 -0.029 0.000 1.268 129 F CB 0.879 39.842 39.000 -0.062 0.000 1.161 129 F HN 0.340 nan 8.300 nan 0.000 0.583 130 Q N 3.514 122.671 119.800 -1.072 0.000 2.330 130 Q HA 0.375 4.715 4.340 -0.000 0.000 0.290 130 Q C -0.465 174.970 176.000 -0.943 0.000 0.805 130 Q CA -0.406 54.911 55.803 -0.809 0.000 1.054 130 Q CB 0.190 28.723 28.738 -0.341 0.000 1.367 130 Q HN 0.787 nan 8.270 nan 0.000 0.387 131 G N 0.448 108.155 108.800 -1.822 0.000 2.938 131 G HA2 0.662 4.622 3.960 -0.000 0.000 0.258 131 G HA3 0.662 4.622 3.960 -0.000 0.000 0.258 131 G C -0.480 174.210 174.900 -0.349 0.000 1.356 131 G CA -0.821 43.807 45.100 -0.788 0.000 1.052 131 G HN 0.090 nan 8.290 nan 0.000 0.550 132 L N -0.863 120.388 121.223 0.046 0.000 2.454 132 L HA 0.552 4.891 4.340 -0.000 0.000 0.256 132 L C -0.881 176.099 176.870 0.183 0.000 1.136 132 L CA -0.249 54.673 54.840 0.137 0.000 0.804 132 L CB 0.812 42.933 42.059 0.104 0.000 1.181 132 L HN 0.275 nan 8.230 nan 0.000 0.469 133 F N 1.286 121.369 119.950 0.221 0.000 2.507 133 F HA 0.427 4.954 4.527 -0.000 0.000 0.328 133 F C -0.206 175.639 175.800 0.074 0.000 1.136 133 F CA -0.592 57.493 58.000 0.142 0.000 0.930 133 F CB 1.745 40.840 39.000 0.158 0.000 1.166 133 F HN 0.100 nan 8.300 nan 0.000 0.436 134 L N 5.521 126.883 121.223 0.231 0.000 2.301 134 L HA 0.628 4.968 4.340 -0.000 0.000 0.278 134 L C -1.123 175.790 176.870 0.072 0.000 1.022 134 L CA -0.445 54.451 54.840 0.095 0.000 0.854 134 L CB 0.923 42.992 42.059 0.017 0.000 1.226 134 L HN 0.327 nan 8.230 nan 0.000 0.429 135 V N 5.349 125.303 119.914 0.067 0.000 2.498 135 V HA 0.582 4.702 4.120 -0.000 0.000 0.279 135 V C 0.851 176.949 176.094 0.006 0.000 1.048 135 V CA 0.495 62.839 62.300 0.074 0.000 0.967 135 V CB 0.870 32.722 31.823 0.050 0.000 0.988 135 V HN 0.940 nan 8.190 nan 0.000 0.473 136 A N 3.215 126.048 122.820 0.023 0.000 1.997 136 A HA 0.234 4.554 4.320 -0.000 0.000 0.198 136 A C 1.178 178.770 177.584 0.015 0.000 1.449 136 A CA 0.198 52.221 52.037 -0.023 0.000 0.908 136 A CB -0.165 18.805 19.000 -0.051 0.000 0.984 136 A HN 0.648 nan 8.150 nan 0.000 0.487 137 T N 2.541 117.152 114.554 0.094 0.000 2.923 137 T HA 0.044 4.394 4.350 -0.000 0.000 0.304 137 T C 0.036 174.739 174.700 0.004 0.000 1.044 137 T CA 0.568 62.732 62.100 0.106 0.000 1.141 137 T CB -0.338 68.708 68.868 0.296 0.000 1.023 137 T HN 0.466 nan 8.240 nan 0.000 0.533 138 N N 3.858 122.570 118.700 0.019 0.000 2.518 138 N HA 0.295 5.035 4.740 -0.000 0.000 0.283 138 N C -2.536 172.937 175.510 -0.062 0.000 1.119 138 N CA -1.678 51.373 53.050 0.002 0.000 0.983 138 N CB 0.853 39.370 38.487 0.049 0.000 1.139 138 N HN 0.361 nan 8.380 nan 0.000 0.465 139 P HA -0.013 nan 4.420 nan 0.000 0.280 139 P C 0.826 178.072 177.300 -0.089 0.000 1.300 139 P CA 0.015 63.075 63.100 -0.067 0.000 0.785 139 P CB 1.236 32.880 31.700 -0.093 0.000 0.874 140 V N 3.666 123.566 119.914 -0.022 0.000 2.439 140 V HA -0.268 3.852 4.120 -0.000 0.000 0.253 140 V C 1.575 177.618 176.094 -0.085 0.000 1.074 140 V CA 2.274 64.536 62.300 -0.064 0.000 1.076 140 V CB -0.601 31.187 31.823 -0.058 0.000 0.664 140 V HN 0.462 nan 8.190 nan 0.000 0.461 141 D N -0.379 119.989 120.400 -0.053 0.000 2.103 141 D HA -0.097 4.543 4.640 -0.000 0.000 0.199 141 D C 2.045 178.307 176.300 -0.063 0.000 0.978 141 D CA 1.336 55.317 54.000 -0.031 0.000 0.829 141 D CB -0.131 40.662 40.800 -0.013 0.000 0.981 141 D HN 0.428 nan 8.370 nan 0.000 0.464 142 I N 1.469 121.957 120.570 -0.137 0.000 2.179 142 I HA -0.193 3.977 4.170 -0.000 0.000 0.242 142 I C 2.549 178.515 176.117 -0.251 0.000 1.088 142 I CA 0.801 61.970 61.300 -0.218 0.000 1.357 142 I CB -0.780 37.052 38.000 -0.279 0.000 1.051 142 I HN 0.001 nan 8.210 nan 0.000 0.409 143 L N -0.637 120.398 121.223 -0.314 0.000 2.141 143 L HA -0.166 4.173 4.340 -0.000 0.000 0.209 143 L C 2.287 178.954 176.870 -0.338 0.000 1.094 143 L CA 1.446 55.993 54.840 -0.487 0.000 0.763 143 L CB -1.273 40.364 42.059 -0.704 0.000 0.908 143 L HN 0.235 nan 8.230 nan 0.000 0.437 144 T N -1.318 113.085 114.554 -0.252 0.000 2.904 144 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 144 T C 1.659 176.085 174.700 -0.457 0.000 1.059 144 T CA 0.961 62.859 62.100 -0.336 0.000 1.137 144 T CB -0.278 68.348 68.868 -0.404 0.000 0.879 144 T HN 0.267 nan 8.240 nan 0.000 0.467 145 Y N 2.352 122.450 120.300 -0.338 0.000 2.109 145 Y HA 0.063 4.612 4.550 -0.000 0.000 0.285 145 Y C 2.618 178.590 175.900 0.119 0.000 1.131 145 Y CA 0.893 59.032 58.100 0.064 0.000 1.121 145 Y CB -0.925 37.691 38.460 0.261 0.000 0.987 145 Y HN 0.163 nan 8.280 nan 0.000 0.495 146 A N -0.743 122.199 122.820 0.204 0.000 1.997 146 A HA -0.269 4.051 4.320 -0.000 0.000 0.221 146 A C 2.211 179.470 177.584 -0.542 0.000 1.172 146 A CA 2.573 54.476 52.037 -0.223 0.000 0.645 146 A CB -1.369 17.352 19.000 -0.466 0.000 0.813 146 A HN 0.561 nan 8.150 nan 0.000 0.454 147 T N -2.080 112.339 114.554 -0.224 0.000 2.851 147 T HA -0.114 4.236 4.350 -0.000 0.000 0.262 147 T C 1.425 176.053 174.700 -0.120 0.000 1.043 147 T CA 1.246 63.256 62.100 -0.151 0.000 1.140 147 T CB -0.316 68.416 68.868 -0.226 0.000 0.872 147 T HN 0.783 nan 8.240 nan 0.000 0.446 148 W N 2.681 123.829 121.300 -0.254 0.000 2.315 148 W HA -0.182 4.478 4.660 -0.000 0.000 0.323 148 W C 2.086 178.530 176.519 -0.124 0.000 1.233 148 W CA 1.398 58.647 57.345 -0.161 0.000 1.267 148 W CB -0.580 28.790 29.460 -0.150 0.000 1.160 148 W HN 0.002 nan 8.180 nan 0.000 0.474 149 K N -0.192 119.888 120.400 -0.534 0.000 1.978 149 K HA -0.164 4.156 4.320 -0.000 0.000 0.214 149 K C 2.010 178.473 176.600 -0.229 0.000 1.049 149 K CA 2.364 58.273 56.287 -0.629 0.000 0.939 149 K CB -1.435 30.767 32.500 -0.497 0.000 0.721 149 K HN 0.117 nan 8.250 nan 0.000 0.441 150 F N 0.782 120.633 119.950 -0.165 0.000 2.202 150 F HA -0.164 4.363 4.527 -0.000 0.000 0.301 150 F C 2.533 178.277 175.800 -0.092 0.000 1.082 150 F CA 1.420 59.360 58.000 -0.101 0.000 1.313 150 F CB -1.465 37.530 39.000 -0.009 0.000 1.024 150 F HN 0.183 nan 8.300 nan 0.000 0.495 151 S N -0.676 115.079 115.700 0.092 0.000 2.446 151 S HA 0.219 4.689 4.470 -0.000 0.000 0.225 151 S C 1.924 176.567 174.600 0.072 0.000 1.016 151 S CA 0.666 58.934 58.200 0.114 0.000 0.943 151 S CB -0.446 62.860 63.200 0.176 0.000 0.786 151 S HN 0.578 nan 8.310 nan 0.000 0.508 152 G N 1.173 109.940 108.800 -0.054 0.000 2.160 152 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.251 152 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.251 152 G C -0.049 174.842 174.900 -0.015 0.000 1.008 152 G CA 0.596 45.632 45.100 -0.106 0.000 0.724 152 G HN 0.561 nan 8.290 nan 0.000 0.514 153 L N 0.227 121.500 121.223 0.084 0.000 2.454 153 L HA 0.486 4.826 4.340 -0.000 0.000 0.256 153 L C -1.506 175.529 176.870 0.274 0.000 1.136 153 L CA -2.370 52.576 54.840 0.177 0.000 0.804 153 L CB 0.586 42.807 42.059 0.272 0.000 1.181 153 L HN -0.097 nan 8.230 nan 0.000 0.469 154 P HA 0.010 nan 4.420 nan 0.000 0.271 154 P C 0.080 177.513 177.300 0.221 0.000 1.218 154 P CA -0.116 63.093 63.100 0.180 0.000 0.780 154 P CB 0.235 31.930 31.700 -0.008 0.000 0.901 155 H N 1.432 120.535 119.070 0.055 0.000 2.543 155 H HA -0.060 4.496 4.556 -0.000 0.000 0.286 155 H C 0.113 175.416 175.328 -0.041 0.000 1.037 155 H CA 1.074 56.913 56.048 -0.348 0.000 1.250 155 H CB -0.301 28.703 29.762 -1.263 0.000 1.373 155 H HN 0.404 nan 8.280 nan 0.000 0.580 156 E N 1.046 121.062 120.200 -0.308 0.000 2.481 156 E HA 0.065 4.415 4.350 -0.000 0.000 0.195 156 E C 1.635 178.252 176.600 0.029 0.000 1.047 156 E CA 0.150 56.475 56.400 -0.125 0.000 0.867 156 E CB 0.208 29.807 29.700 -0.169 0.000 0.858 156 E HN 0.514 nan 8.360 nan 0.000 0.513 157 R N -0.000 120.552 120.500 0.087 0.000 2.365 157 R HA 0.216 4.556 4.340 -0.000 0.000 0.223 157 R C -0.297 176.159 176.300 0.259 0.000 0.899 157 R CA 0.035 56.222 56.100 0.144 0.000 1.059 157 R CB 1.082 31.449 30.300 0.111 0.000 1.086 157 R HN -0.044 nan 8.270 nan 0.000 0.522 158 V N 3.021 123.108 119.914 0.288 0.000 2.311 158 V HA 0.350 4.470 4.120 -0.000 0.000 0.275 158 V C -0.204 176.010 176.094 0.200 0.000 1.022 158 V CA -0.488 61.982 62.300 0.283 0.000 0.830 158 V CB 1.119 33.099 31.823 0.263 0.000 1.012 158 V HN 0.095 nan 8.190 nan 0.000 0.452 159 I N 3.523 124.193 120.570 0.168 0.000 2.460 159 I HA 0.777 4.947 4.170 -0.000 0.000 0.298 159 I C 0.829 176.979 176.117 0.055 0.000 0.989 159 I CA -0.254 61.123 61.300 0.129 0.000 1.173 159 I CB 1.945 40.013 38.000 0.114 0.000 1.338 159 I HN 0.627 nan 8.210 nan 0.000 0.456 160 G N 1.325 110.146 108.800 0.034 0.000 2.473 160 G HA2 0.398 4.358 3.960 -0.000 0.000 0.321 160 G HA3 0.398 4.358 3.960 -0.000 0.000 0.321 160 G C 0.573 175.459 174.900 -0.023 0.000 1.200 160 G CA -0.207 44.885 45.100 -0.015 0.000 0.963 160 G HN 0.672 nan 8.290 nan 0.000 0.483 161 S N 0.056 115.715 115.700 -0.068 0.000 2.428 161 S HA 0.203 4.673 4.470 -0.000 0.000 0.230 161 S C 1.977 176.511 174.600 -0.111 0.000 1.014 161 S CA 1.156 59.297 58.200 -0.099 0.000 0.957 161 S CB -0.759 62.356 63.200 -0.142 0.000 0.784 161 S HN 2.300 nan 8.310 nan 0.000 0.499 162 G N 1.850 110.586 108.800 -0.106 0.000 2.652 162 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.318 162 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.318 162 G C 0.777 175.635 174.900 -0.070 0.000 1.295 162 G CA 1.613 46.676 45.100 -0.062 0.000 0.999 162 G HN 1.287 nan 8.290 nan 0.000 0.548 163 T N -0.294 114.246 114.554 -0.024 0.000 3.272 163 T HA 0.456 4.806 4.350 -0.000 0.000 0.250 163 T C 2.151 176.848 174.700 -0.005 0.000 1.082 163 T CA 0.816 62.921 62.100 0.009 0.000 0.968 163 T CB 0.201 69.067 68.868 -0.004 0.000 1.015 163 T HN 0.648 nan 8.240 nan 0.000 0.563 164 I N 0.494 121.042 120.570 -0.037 0.000 2.118 164 I HA -0.193 3.977 4.170 -0.000 0.000 0.241 164 I C 2.127 178.254 176.117 0.017 0.000 1.070 164 I CA 1.557 62.848 61.300 -0.015 0.000 1.327 164 I CB -0.202 37.779 38.000 -0.031 0.000 1.034 164 I HN 0.314 nan 8.210 nan 0.000 0.405 165 L N 1.559 122.774 121.223 -0.013 0.000 1.955 165 L HA -0.280 4.060 4.340 -0.000 0.000 0.213 165 L C 2.258 179.170 176.870 0.069 0.000 1.072 165 L CA 2.230 57.078 54.840 0.014 0.000 0.755 165 L CB -1.419 40.623 42.059 -0.028 0.000 0.888 165 L HN 0.341 nan 8.230 nan 0.000 0.432 166 D N -1.124 119.328 120.400 0.087 0.000 2.133 166 D HA -0.244 4.396 4.640 -0.000 0.000 0.192 166 D C 1.864 178.243 176.300 0.131 0.000 1.001 166 D CA 2.210 56.273 54.000 0.105 0.000 0.844 166 D CB -0.261 40.598 40.800 0.098 0.000 0.944 166 D HN 0.443 nan 8.370 nan 0.000 0.447 167 T N 1.000 115.629 114.554 0.125 0.000 2.746 167 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 167 T C 2.088 176.936 174.700 0.247 0.000 1.039 167 T CA 1.373 63.593 62.100 0.200 0.000 1.142 167 T CB -0.245 68.734 68.868 0.186 0.000 0.866 167 T HN 0.239 nan 8.240 nan 0.000 0.444 168 A N 1.136 124.065 122.820 0.182 0.000 2.019 168 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 168 A C 2.333 180.048 177.584 0.218 0.000 1.164 168 A CA 1.353 53.494 52.037 0.174 0.000 0.644 168 A CB -0.398 18.669 19.000 0.111 0.000 0.805 168 A HN 0.383 nan 8.150 nan 0.000 0.449 169 R N -2.388 118.248 120.500 0.227 0.000 2.100 169 R HA 0.057 4.397 4.340 -0.000 0.000 0.220 169 R C 1.867 178.398 176.300 0.385 0.000 1.091 169 R CA 1.033 57.296 56.100 0.271 0.000 0.986 169 R CB -0.311 30.102 30.300 0.188 0.000 0.888 169 R HN 0.521 nan 8.270 nan 0.000 0.444 170 F N 1.903 121.953 119.950 0.168 0.000 2.075 170 F HA -0.149 4.378 4.527 -0.000 0.000 0.297 170 F C 2.155 178.045 175.800 0.151 0.000 1.113 170 F CA 1.459 59.544 58.000 0.142 0.000 1.218 170 F CB -0.100 38.952 39.000 0.086 0.000 0.984 170 F HN -0.163 nan 8.300 nan 0.000 0.472 171 R N -0.432 120.197 120.500 0.214 0.000 2.096 171 R HA -0.241 4.099 4.340 -0.000 0.000 0.240 171 R C 2.277 178.658 176.300 0.135 0.000 1.139 171 R CA 1.965 58.137 56.100 0.119 0.000 0.952 171 R CB -1.790 28.623 30.300 0.189 0.000 0.854 171 R HN 0.412 nan 8.270 nan 0.000 0.436 172 F N 1.813 121.818 119.950 0.090 0.000 2.022 172 F HA -0.140 4.387 4.527 -0.000 0.000 0.293 172 F C 2.295 178.151 175.800 0.094 0.000 1.142 172 F CA 1.328 59.377 58.000 0.083 0.000 1.177 172 F CB -0.707 38.342 39.000 0.081 0.000 0.982 172 F HN -0.142 nan 8.300 nan 0.000 0.473 173 L N 0.232 121.437 121.223 -0.031 0.000 2.010 173 L HA -0.310 4.030 4.340 -0.000 0.000 0.219 173 L C 2.502 179.318 176.870 -0.091 0.000 1.077 173 L CA 2.011 56.778 54.840 -0.122 0.000 0.773 173 L CB -1.211 40.932 42.059 0.141 0.000 0.892 173 L HN 0.313 nan 8.230 nan 0.000 0.436 174 L N -0.640 120.585 121.223 0.002 0.000 2.141 174 L HA -0.054 4.286 4.340 -0.000 0.000 0.209 174 L C 2.700 179.727 176.870 0.262 0.000 1.094 174 L CA 1.182 56.136 54.840 0.190 0.000 0.763 174 L CB -1.231 40.892 42.059 0.106 0.000 0.908 174 L HN 0.249 nan 8.230 nan 0.000 0.437 175 G N -0.168 108.653 108.800 0.035 0.000 2.514 175 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 175 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 175 G C 1.490 176.395 174.900 0.008 0.000 1.198 175 G CA 0.743 45.847 45.100 0.007 0.000 0.780 175 G HN 0.385 nan 8.290 nan 0.000 0.565 176 E N -0.579 119.536 120.200 -0.143 0.000 2.085 176 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 176 E C 2.122 178.692 176.600 -0.049 0.000 0.994 176 E CA 1.195 57.503 56.400 -0.154 0.000 0.801 176 E CB -0.290 29.215 29.700 -0.325 0.000 0.743 176 E HN 0.555 nan 8.360 nan 0.000 0.453 177 Y N 0.487 120.708 120.300 -0.133 0.000 2.097 177 Y HA -0.257 4.293 4.550 -0.000 0.000 0.282 177 Y C 1.831 177.562 175.900 -0.283 0.000 1.152 177 Y CA 1.825 59.787 58.100 -0.231 0.000 1.136 177 Y CB -0.416 37.863 38.460 -0.302 0.000 0.975 177 Y HN -0.056 nan 8.280 nan 0.000 0.498 178 F N 0.038 119.938 119.950 -0.083 0.000 2.780 178 F HA 0.135 4.662 4.527 -0.000 0.000 0.299 178 F C 1.172 176.901 175.800 -0.118 0.000 1.146 178 F CA 0.773 58.693 58.000 -0.134 0.000 1.428 178 F CB -0.449 38.529 39.000 -0.036 0.000 1.115 178 F HN -0.116 nan 8.300 nan 0.000 0.583 179 S N -0.043 115.691 115.700 0.057 0.000 3.858 179 S HA -0.070 4.400 4.470 -0.000 0.000 0.356 179 S C -0.387 174.232 174.600 0.031 0.000 1.013 179 S CA 0.213 58.419 58.200 0.010 0.000 1.083 179 S CB -2.650 60.533 63.200 -0.027 0.000 0.883 179 S HN 0.364 nan 8.310 nan 0.000 0.475 180 V N -3.229 116.709 119.914 0.041 0.000 2.971 180 V HA 0.991 5.111 4.120 -0.000 0.000 0.309 180 V C 0.362 176.457 176.094 0.001 0.000 1.130 180 V CA -1.011 61.296 62.300 0.012 0.000 0.964 180 V CB 1.540 33.357 31.823 -0.010 0.000 1.029 180 V HN 1.311 nan 8.190 nan 0.000 0.427 181 A N 4.597 127.419 122.820 0.004 0.000 2.600 181 A HA 0.291 4.611 4.320 -0.000 0.000 0.244 181 A C -0.740 176.846 177.584 0.004 0.000 1.016 181 A CA 0.505 52.552 52.037 0.017 0.000 0.778 181 A CB -0.389 18.624 19.000 0.023 0.000 0.920 181 A HN 0.912 nan 8.150 nan 0.000 0.513 182 P HA -0.155 nan 4.420 nan 0.000 0.220 182 P C 0.842 178.161 177.300 0.031 0.000 1.148 182 P CA 1.208 64.335 63.100 0.045 0.000 0.803 182 P CB 0.167 31.947 31.700 0.134 0.000 0.782 183 Q N 0.131 119.963 119.800 0.053 0.000 2.291 183 Q HA -0.086 4.253 4.340 -0.000 0.000 0.206 183 Q C 1.452 177.472 176.000 0.033 0.000 0.976 183 Q CA 1.328 57.176 55.803 0.075 0.000 0.875 183 Q CB -1.029 27.760 28.738 0.084 0.000 0.927 183 Q HN 0.473 nan 8.270 nan 0.000 0.450 184 N N -0.920 117.745 118.700 -0.058 0.000 2.280 184 N HA 0.093 4.833 4.740 -0.000 0.000 0.192 184 N C -1.015 174.198 175.510 -0.496 0.000 1.109 184 N CA -0.214 52.741 53.050 -0.159 0.000 0.855 184 N CB 0.924 39.367 38.487 -0.072 0.000 0.974 184 N HN -0.066 nan 8.380 nan 0.000 0.482 185 V N 2.321 121.966 119.914 -0.449 0.000 2.348 185 V HA 0.108 4.228 4.120 -0.000 0.000 0.270 185 V C -0.444 175.338 176.094 -0.519 0.000 1.037 185 V CA -0.589 61.424 62.300 -0.477 0.000 0.872 185 V CB 0.521 32.207 31.823 -0.228 0.000 1.002 185 V HN 0.292 nan 8.190 nan 0.000 0.464 186 H N 4.458 123.520 119.070 -0.013 0.000 2.741 186 H HA 0.760 5.316 4.556 -0.000 0.000 0.261 186 H C 0.193 175.489 175.328 -0.054 0.000 1.365 186 H CA -0.007 56.041 56.048 0.001 0.000 1.266 186 H CB 1.063 30.859 29.762 0.056 0.000 1.485 186 H HN 0.770 nan 8.280 nan 0.000 0.529 187 A N 2.636 125.492 122.820 0.060 0.000 2.556 187 A HA 0.690 5.010 4.320 -0.000 0.000 0.294 187 A C -1.718 176.049 177.584 0.305 0.000 1.091 187 A CA -0.665 51.428 52.037 0.094 0.000 0.704 187 A CB 1.976 21.003 19.000 0.045 0.000 1.300 187 A HN 0.290 nan 8.150 nan 0.000 0.406 188 Y N -0.140 120.292 120.300 0.221 0.000 2.602 188 Y HA 0.712 5.261 4.550 -0.000 0.000 0.342 188 Y C -0.336 175.460 175.900 -0.173 0.000 1.029 188 Y CA -1.864 56.279 58.100 0.072 0.000 1.080 188 Y CB 1.521 39.997 38.460 0.028 0.000 1.284 188 Y HN 0.431 nan 8.280 nan 0.000 0.485 189 I N 3.913 124.498 120.570 0.024 0.000 2.474 189 I HA 0.497 4.667 4.170 -0.000 0.000 0.294 189 I C -0.074 176.009 176.117 -0.056 0.000 1.005 189 I CA -1.365 59.856 61.300 -0.131 0.000 1.113 189 I CB 1.132 39.070 38.000 -0.104 0.000 1.289 189 I HN 0.597 nan 8.210 nan 0.000 0.436 190 I N 1.423 121.957 120.570 -0.061 0.000 3.174 190 I HA 1.014 5.184 4.170 -0.000 0.000 0.313 190 I C 0.322 176.457 176.117 0.029 0.000 1.155 190 I CA -0.566 60.716 61.300 -0.030 0.000 0.977 190 I CB 2.221 40.176 38.000 -0.075 0.000 1.248 190 I HN 0.731 nan 8.210 nan 0.000 0.453 191 G N 2.263 111.108 108.800 0.075 0.000 2.508 191 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.220 191 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.220 191 G C -0.533 174.334 174.900 -0.055 0.000 1.287 191 G CA 0.212 45.300 45.100 -0.020 0.000 0.916 191 G HN 1.185 nan 8.290 nan 0.000 0.574 192 E N 0.380 120.519 120.200 -0.101 0.000 2.415 192 E HA 0.221 4.571 4.350 -0.000 0.000 0.263 192 E C 0.271 176.863 176.600 -0.013 0.000 0.995 192 E CA -0.126 56.230 56.400 -0.074 0.000 0.915 192 E CB 0.200 29.827 29.700 -0.122 0.000 0.951 192 E HN 0.702 nan 8.360 nan 0.000 0.449 193 H N 4.239 123.270 119.070 -0.064 0.000 3.356 193 H HA 0.338 4.894 4.556 -0.000 0.000 0.260 193 H C -0.047 175.243 175.328 -0.062 0.000 1.570 193 H CA 1.126 57.140 56.048 -0.057 0.000 1.547 193 H CB -0.427 29.302 29.762 -0.056 0.000 1.774 193 H HN 0.674 nan 8.280 nan 0.000 0.542 194 G N 3.023 111.660 108.800 -0.272 0.000 2.356 194 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.266 194 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.266 194 G C 0.153 174.995 174.900 -0.096 0.000 1.312 194 G CA -0.131 44.817 45.100 -0.253 0.000 0.922 194 G HN 0.342 nan 8.290 nan 0.000 0.480 195 D N 0.245 120.622 120.400 -0.038 0.000 2.200 195 D HA -0.204 4.436 4.640 -0.000 0.000 0.192 195 D C 2.548 178.869 176.300 0.035 0.000 1.008 195 D CA 2.593 56.605 54.000 0.020 0.000 0.872 195 D CB -0.331 40.486 40.800 0.029 0.000 0.923 195 D HN 0.719 nan 8.370 nan 0.000 0.447 196 T N -1.142 113.406 114.554 -0.010 0.000 3.129 196 T HA 0.010 4.360 4.350 -0.000 0.000 0.251 196 T C 0.654 175.363 174.700 0.015 0.000 1.117 196 T CA -0.338 61.760 62.100 -0.004 0.000 1.034 196 T CB -0.278 68.496 68.868 -0.156 0.000 0.968 196 T HN 0.320 nan 8.240 nan 0.000 0.526 197 E N 1.958 122.180 120.200 0.037 0.000 2.438 197 E HA 0.378 4.728 4.350 -0.000 0.000 0.261 197 E C -0.035 176.621 176.600 0.092 0.000 1.103 197 E CA -0.736 55.697 56.400 0.056 0.000 0.959 197 E CB 0.337 30.078 29.700 0.068 0.000 0.958 197 E HN 0.634 nan 8.360 nan 0.000 0.447 198 L N -2.155 119.048 121.223 -0.034 0.000 2.424 198 L HA 0.717 5.057 4.340 -0.000 0.000 0.258 198 L C -2.944 173.654 176.870 -0.452 0.000 0.995 198 L CA -2.895 51.798 54.840 -0.245 0.000 0.821 198 L CB 2.348 44.328 42.059 -0.132 0.000 1.383 198 L HN 0.332 nan 8.230 nan 0.000 0.410 199 P HA 0.308 nan 4.420 nan 0.000 0.288 199 P C -0.869 176.008 177.300 -0.704 0.000 1.267 199 P CA -0.472 61.975 63.100 -1.088 0.000 0.815 199 P CB 1.882 32.609 31.700 -1.621 0.000 0.989 200 V N 4.267 123.872 119.914 -0.515 0.000 2.217 200 V HA 0.143 4.263 4.120 -0.000 0.000 0.264 200 V C 0.573 176.573 176.094 -0.157 0.000 1.107 200 V CA -0.109 62.064 62.300 -0.212 0.000 0.913 200 V CB -0.402 31.389 31.823 -0.054 0.000 1.153 200 V HN 0.672 nan 8.190 nan 0.000 0.469 201 W N 1.773 123.072 121.300 -0.001 0.000 2.467 201 W HA -0.147 4.513 4.660 -0.000 0.000 0.275 201 W C 2.543 179.009 176.519 -0.088 0.000 1.239 201 W CA 0.959 58.302 57.345 -0.003 0.000 1.266 201 W CB 0.008 29.466 29.460 -0.003 0.000 1.112 201 W HN 0.666 nan 8.180 nan 0.000 0.576 202 S N -0.434 115.358 115.700 0.153 0.000 2.382 202 S HA -0.215 4.255 4.470 -0.000 0.000 0.228 202 S C 1.493 176.047 174.600 -0.077 0.000 1.027 202 S CA 1.074 59.302 58.200 0.048 0.000 0.991 202 S CB -0.381 62.852 63.200 0.054 0.000 0.823 202 S HN 0.137 nan 8.310 nan 0.000 0.469 203 Q N 0.995 120.724 119.800 -0.119 0.000 2.204 203 Q HA 0.570 4.910 4.340 -0.000 0.000 0.209 203 Q C -0.149 175.517 176.000 -0.557 0.000 0.861 203 Q CA -0.091 55.569 55.803 -0.237 0.000 0.971 203 Q CB 0.565 29.286 28.738 -0.029 0.000 1.095 203 Q HN 0.658 nan 8.270 nan 0.000 0.486 204 A N 0.456 122.973 122.820 -0.505 0.000 2.276 204 A HA 0.619 4.939 4.320 -0.000 0.000 0.300 204 A C -1.042 176.194 177.584 -0.581 0.000 1.235 204 A CA -0.271 51.555 52.037 -0.353 0.000 0.867 204 A CB 0.107 19.123 19.000 0.027 0.000 1.137 204 A HN 0.196 nan 8.150 nan 0.000 0.527 205 Y N 1.321 121.609 120.300 -0.019 0.000 2.659 205 Y HA 0.734 5.284 4.550 -0.000 0.000 0.333 205 Y C 0.055 175.841 175.900 -0.191 0.000 1.064 205 Y CA -1.400 56.665 58.100 -0.058 0.000 1.141 205 Y CB 1.548 40.020 38.460 0.021 0.000 1.316 205 Y HN 0.401 nan 8.280 nan 0.000 0.509 206 I N 1.377 121.913 120.570 -0.056 0.000 2.599 206 I HA 0.433 4.603 4.170 -0.000 0.000 0.285 206 I C 0.414 176.473 176.117 -0.096 0.000 1.168 206 I CA -0.351 60.808 61.300 -0.235 0.000 1.060 206 I CB 0.806 38.523 38.000 -0.472 0.000 1.249 206 I HN 0.877 nan 8.210 nan 0.000 0.442 207 G N 5.530 114.283 108.800 -0.079 0.000 2.561 207 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.289 207 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.289 207 G C 0.618 175.559 174.900 0.067 0.000 1.169 207 G CA 1.026 46.131 45.100 0.008 0.000 0.980 207 G HN 1.080 nan 8.290 nan 0.000 0.550 208 V N -2.808 117.124 119.914 0.030 0.000 3.605 208 V HA 0.586 4.706 4.120 -0.000 0.000 0.284 208 V C 1.250 177.372 176.094 0.047 0.000 1.386 208 V CA 0.822 63.117 62.300 -0.008 0.000 1.053 208 V CB 0.556 32.347 31.823 -0.053 0.000 0.857 208 V HN 0.568 nan 8.190 nan 0.000 0.436 209 M N 2.895 122.540 119.600 0.075 0.000 2.194 209 M HA 0.432 4.912 4.480 -0.000 0.000 0.347 209 M C -2.545 173.844 176.300 0.148 0.000 1.439 209 M CA -2.333 53.022 55.300 0.091 0.000 1.131 209 M CB 0.455 33.071 32.600 0.028 0.000 1.733 209 M HN 0.082 nan 8.290 nan 0.000 0.467 210 P HA 0.059 nan 4.420 nan 0.000 0.266 210 P C 0.916 178.221 177.300 0.008 0.000 1.193 210 P CA 0.161 63.327 63.100 0.110 0.000 0.770 210 P CB 0.699 32.465 31.700 0.109 0.000 0.836 211 I N 1.441 121.981 120.570 -0.050 0.000 2.193 211 I HA -0.122 4.048 4.170 -0.000 0.000 0.240 211 I C 1.503 177.644 176.117 0.039 0.000 1.084 211 I CA 1.110 62.406 61.300 -0.006 0.000 1.365 211 I CB -0.180 37.861 38.000 0.068 0.000 1.064 211 I HN 0.222 nan 8.210 nan 0.000 0.410 212 R N 2.428 122.925 120.500 -0.004 0.000 4.045 212 R HA -0.010 4.330 4.340 -0.000 0.000 0.174 212 R C 0.621 176.919 176.300 -0.003 0.000 1.805 212 R CA 0.517 56.595 56.100 -0.036 0.000 1.368 212 R CB -0.641 29.629 30.300 -0.050 0.000 1.362 212 R HN 0.466 nan 8.270 nan 0.000 0.777 213 K N -0.283 120.129 120.400 0.020 0.000 1.305 213 K HA -0.040 4.280 4.320 -0.000 0.000 0.090 213 K C 0.217 176.847 176.600 0.049 0.000 2.287 213 K CA 0.060 56.365 56.287 0.029 0.000 0.971 213 K CB -0.447 32.072 32.500 0.032 0.000 2.508 213 K HN 0.249 nan 8.250 nan 0.000 0.327 214 L N 1.785 123.058 121.223 0.083 0.000 2.416 214 L HA 0.164 4.504 4.340 -0.000 0.000 0.216 214 L C 1.925 178.872 176.870 0.128 0.000 1.098 214 L CA 0.622 55.531 54.840 0.115 0.000 0.840 214 L CB 0.745 42.898 42.059 0.156 0.000 0.981 214 L HN 0.165 nan 8.230 nan 0.000 0.462 215 V N -3.841 116.147 119.914 0.124 0.000 3.578 215 V HA 0.110 4.230 4.120 -0.000 0.000 0.290 215 V C 1.889 177.997 176.094 0.024 0.000 1.376 215 V CA 0.251 62.601 62.300 0.083 0.000 1.083 215 V CB -0.031 31.846 31.823 0.090 0.000 0.911 215 V HN 0.447 nan 8.190 nan 0.000 0.433 216 E N 2.806 123.018 120.200 0.019 0.000 2.106 216 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 216 E C 1.873 178.473 176.600 -0.000 0.000 0.984 216 E CA 1.860 58.259 56.400 -0.001 0.000 0.806 216 E CB -0.225 29.476 29.700 0.001 0.000 0.750 216 E HN 0.794 nan 8.360 nan 0.000 0.458 217 S N 0.877 116.583 115.700 0.009 0.000 2.603 217 S HA -0.032 4.438 4.470 -0.000 0.000 0.229 217 S C 1.200 175.800 174.600 -0.000 0.000 0.972 217 S CA 0.621 58.824 58.200 0.005 0.000 0.935 217 S CB -0.188 63.019 63.200 0.010 0.000 0.769 217 S HN 0.371 nan 8.310 nan 0.000 0.536 218 K N 0.315 120.714 120.400 -0.002 0.000 2.761 218 K HA 0.286 4.606 4.320 -0.000 0.000 0.196 218 K C 0.619 177.213 176.600 -0.011 0.000 1.134 218 K CA -0.255 56.028 56.287 -0.007 0.000 1.082 218 K CB -0.295 32.201 32.500 -0.008 0.000 0.768 218 K HN 0.160 nan 8.250 nan 0.000 0.475 219 G N 1.701 110.492 108.800 -0.015 0.000 3.255 219 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.249 219 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.249 219 G C 0.433 175.317 174.900 -0.026 0.000 1.269 219 G CA 0.161 45.246 45.100 -0.025 0.000 0.904 219 G HN 0.466 nan 8.290 nan 0.000 0.627 220 E N -0.851 119.329 120.200 -0.035 0.000 2.449 220 E HA -0.205 4.145 4.350 -0.000 0.000 0.244 220 E C 1.058 177.642 176.600 -0.026 0.000 1.306 220 E CA 1.651 58.031 56.400 -0.032 0.000 0.712 220 E CB -0.303 29.383 29.700 -0.023 0.000 1.239 220 E HN 0.720 nan 8.360 nan 0.000 0.400 221 E N -2.840 117.345 120.200 -0.026 0.000 3.027 221 E HA 0.179 4.529 4.350 -0.000 0.000 0.221 221 E C 1.452 178.046 176.600 -0.010 0.000 1.070 221 E CA 0.655 57.047 56.400 -0.013 0.000 1.705 221 E CB -0.693 29.004 29.700 -0.006 0.000 1.998 221 E HN 0.113 nan 8.360 nan 0.000 0.976 222 A N 1.851 124.664 122.820 -0.012 0.000 1.898 222 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 222 A C 2.027 179.555 177.584 -0.094 0.000 1.181 222 A CA 1.263 53.299 52.037 -0.003 0.000 0.620 222 A CB -0.325 18.678 19.000 0.006 0.000 0.819 222 A HN 0.052 nan 8.150 nan 0.000 0.442 223 Q N 0.277 120.022 119.800 -0.092 0.000 2.133 223 Q HA -0.211 4.129 4.340 -0.000 0.000 0.208 223 Q C 1.819 177.747 176.000 -0.120 0.000 0.991 223 Q CA 2.135 57.861 55.803 -0.128 0.000 0.867 223 Q CB -0.334 28.350 28.738 -0.089 0.000 0.911 223 Q HN 0.800 nan 8.270 nan 0.000 0.417 224 K N -0.169 120.186 120.400 -0.076 0.000 2.314 224 K HA -0.012 4.308 4.320 -0.000 0.000 0.198 224 K C 1.460 178.022 176.600 -0.063 0.000 1.045 224 K CA 0.593 56.850 56.287 -0.049 0.000 0.988 224 K CB 0.225 32.711 32.500 -0.024 0.000 0.783 224 K HN 0.060 nan 8.250 nan 0.000 0.484 225 D N 1.719 122.056 120.400 -0.105 0.000 2.117 225 D HA -0.103 4.537 4.640 -0.000 0.000 0.198 225 D C 1.931 178.056 176.300 -0.292 0.000 0.982 225 D CA 1.067 54.948 54.000 -0.197 0.000 0.828 225 D CB -0.108 40.550 40.800 -0.237 0.000 0.967 225 D HN 0.116 nan 8.370 nan 0.000 0.464 226 L N 0.455 121.499 121.223 -0.297 0.000 2.156 226 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 226 L C 2.327 179.277 176.870 0.133 0.000 1.095 226 L CA 0.869 55.593 54.840 -0.193 0.000 0.770 226 L CB -0.339 41.423 42.059 -0.495 0.000 0.914 226 L HN -0.063 nan 8.230 nan 0.000 0.439 227 E N -0.067 120.165 120.200 0.053 0.000 2.077 227 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 227 E C 2.465 179.212 176.600 0.246 0.000 0.989 227 E CA 0.877 57.396 56.400 0.199 0.000 0.800 227 E CB 0.143 29.897 29.700 0.090 0.000 0.746 227 E HN 0.255 nan 8.360 nan 0.000 0.452 228 R N 0.108 120.679 120.500 0.118 0.000 2.062 228 R HA -0.062 4.278 4.340 -0.000 0.000 0.229 228 R C 2.410 178.783 176.300 0.121 0.000 1.128 228 R CA 0.851 57.004 56.100 0.088 0.000 0.960 228 R CB -0.467 29.851 30.300 0.029 0.000 0.855 228 R HN 0.239 nan 8.270 nan 0.000 0.432 229 I N 0.476 121.119 120.570 0.123 0.000 2.236 229 I HA -0.331 3.839 4.170 -0.000 0.000 0.249 229 I C 2.265 178.576 176.117 0.323 0.000 1.102 229 I CA 1.354 62.763 61.300 0.181 0.000 1.365 229 I CB -0.359 37.730 38.000 0.148 0.000 1.051 229 I HN 0.054 nan 8.210 nan 0.000 0.420 230 F N 1.196 121.330 119.950 0.306 0.000 2.075 230 F HA -0.196 4.331 4.527 -0.000 0.000 0.297 230 F C 2.382 178.262 175.800 0.133 0.000 1.113 230 F CA 1.645 59.793 58.000 0.246 0.000 1.218 230 F CB -0.647 38.522 39.000 0.283 0.000 0.984 230 F HN -0.187 nan 8.300 nan 0.000 0.472 231 V N 1.002 120.785 119.914 -0.218 0.000 2.453 231 V HA -0.361 3.759 4.120 -0.000 0.000 0.252 231 V C 2.138 178.090 176.094 -0.237 0.000 1.068 231 V CA 2.106 64.229 62.300 -0.294 0.000 1.070 231 V CB -1.074 30.710 31.823 -0.066 0.000 0.664 231 V HN 0.359 nan 8.190 nan 0.000 0.461 232 N N 0.029 118.663 118.700 -0.111 0.000 2.244 232 N HA -0.098 4.642 4.740 -0.000 0.000 0.183 232 N C 1.691 177.170 175.510 -0.052 0.000 1.016 232 N CA 1.171 54.202 53.050 -0.031 0.000 0.866 232 N CB -0.425 38.092 38.487 0.050 0.000 0.980 232 N HN 0.388 nan 8.380 nan 0.000 0.430 233 V N 0.882 120.730 119.914 -0.109 0.000 2.283 233 V HA -0.108 4.012 4.120 -0.000 0.000 0.243 233 V C 2.476 178.456 176.094 -0.190 0.000 1.039 233 V CA 1.291 63.544 62.300 -0.079 0.000 1.016 233 V CB -0.377 31.459 31.823 0.021 0.000 0.650 233 V HN 0.252 nan 8.190 nan 0.000 0.449 234 R N 0.060 120.306 120.500 -0.423 0.000 2.105 234 R HA -0.176 4.164 4.340 -0.000 0.000 0.239 234 R C 1.518 177.724 176.300 -0.156 0.000 1.135 234 R CA 1.864 57.772 56.100 -0.321 0.000 0.967 234 R CB -0.185 29.848 30.300 -0.446 0.000 0.861 234 R HN 0.554 nan 8.270 nan 0.000 0.442 235 D N -0.713 119.626 120.400 -0.102 0.000 2.349 235 D HA 0.087 4.727 4.640 -0.000 0.000 0.214 235 D C 1.339 177.636 176.300 -0.005 0.000 1.063 235 D CA 0.429 54.469 54.000 0.065 0.000 0.847 235 D CB 0.418 41.267 40.800 0.083 0.000 0.933 235 D HN 0.207 nan 8.370 nan 0.000 0.513 236 A N 1.532 124.306 122.820 -0.076 0.000 1.927 236 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 236 A C 2.345 179.856 177.584 -0.121 0.000 1.185 236 A CA 2.178 54.175 52.037 -0.066 0.000 0.639 236 A CB -0.616 18.356 19.000 -0.047 0.000 0.820 236 A HN 0.263 nan 8.150 nan 0.000 0.451 237 A N -1.456 121.202 122.820 -0.270 0.000 1.978 237 A HA -0.068 4.252 4.320 -0.000 0.000 0.220 237 A C 2.036 179.480 177.584 -0.233 0.000 1.170 237 A CA 1.689 53.532 52.037 -0.323 0.000 0.636 237 A CB -0.733 17.959 19.000 -0.513 0.000 0.810 237 A HN 0.630 nan 8.150 nan 0.000 0.448 238 Y N -0.294 119.983 120.300 -0.038 0.000 2.337 238 Y HA -0.070 4.480 4.550 -0.000 0.000 0.293 238 Y C 2.587 178.472 175.900 -0.026 0.000 1.123 238 Y CA 1.146 59.227 58.100 -0.033 0.000 1.201 238 Y CB -0.754 37.682 38.460 -0.041 0.000 1.011 238 Y HN 0.397 nan 8.280 nan 0.000 0.545 239 Q N -0.097 119.762 119.800 0.099 0.000 2.083 239 Q HA -0.078 4.262 4.340 -0.000 0.000 0.198 239 Q C 2.152 178.166 176.000 0.023 0.000 0.969 239 Q CA 1.535 57.369 55.803 0.052 0.000 0.838 239 Q CB -0.142 28.619 28.738 0.037 0.000 0.900 239 Q HN 0.487 nan 8.270 nan 0.000 0.436 240 I N 0.180 120.747 120.570 -0.005 0.000 2.286 240 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 240 I C 2.040 178.140 176.117 -0.028 0.000 1.104 240 I CA 0.943 62.221 61.300 -0.036 0.000 1.397 240 I CB -0.171 37.783 38.000 -0.076 0.000 1.072 240 I HN 0.188 nan 8.210 nan 0.000 0.417 241 I N 0.862 121.431 120.570 -0.002 0.000 2.454 241 I HA -0.263 3.907 4.170 -0.000 0.000 0.254 241 I C 2.559 178.697 176.117 0.034 0.000 1.156 241 I CA 1.389 62.704 61.300 0.024 0.000 1.433 241 I CB -0.301 37.737 38.000 0.064 0.000 1.082 241 I HN 0.376 nan 8.210 nan 0.000 0.432 242 E N 1.120 121.343 120.200 0.038 0.000 2.385 242 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 242 E C 1.878 178.489 176.600 0.018 0.000 1.013 242 E CA 0.573 56.992 56.400 0.032 0.000 0.866 242 E CB 0.344 30.066 29.700 0.036 0.000 0.832 242 E HN 0.286 nan 8.360 nan 0.000 0.500 243 K N 0.908 121.313 120.400 0.008 0.000 2.099 243 K HA 0.009 4.329 4.320 -0.000 0.000 0.203 243 K C 1.854 178.452 176.600 -0.004 0.000 1.047 243 K CA 1.544 57.832 56.287 0.002 0.000 0.963 243 K CB 0.285 32.783 32.500 -0.004 0.000 0.759 243 K HN 0.040 nan 8.250 nan 0.000 0.451 244 K N -1.960 118.429 120.400 -0.019 0.000 2.438 244 K HA 0.285 4.605 4.320 -0.000 0.000 0.206 244 K C 0.754 177.338 176.600 -0.026 0.000 1.081 244 K CA 0.585 56.855 56.287 -0.029 0.000 1.053 244 K CB 1.457 33.919 32.500 -0.063 0.000 0.908 244 K HN 0.191 nan 8.250 nan 0.000 0.556 245 G N 0.895 109.693 108.800 -0.004 0.000 2.336 245 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.233 245 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.233 245 G C 0.200 175.124 174.900 0.040 0.000 1.053 245 G CA 0.010 45.125 45.100 0.026 0.000 0.625 245 G HN 0.852 nan 8.290 nan 0.000 0.511 246 A N -1.186 121.640 122.820 0.010 0.000 2.610 246 A HA 0.929 5.249 4.320 -0.000 0.000 0.291 246 A C -0.213 177.330 177.584 -0.068 0.000 1.086 246 A CA 0.885 52.955 52.037 0.055 0.000 0.677 246 A CB 1.142 20.251 19.000 0.182 0.000 1.278 246 A HN 1.880 nan 8.150 nan 0.000 0.414 247 T N -1.034 113.497 114.554 -0.038 0.000 2.824 247 T HA 0.668 5.018 4.350 -0.000 0.000 0.280 247 T C -0.208 174.443 174.700 -0.082 0.000 0.995 247 T CA 0.391 62.372 62.100 -0.199 0.000 1.009 247 T CB 0.750 69.549 68.868 -0.116 0.000 0.955 247 T HN 1.680 nan 8.240 nan 0.000 0.452 248 Y N 0.808 121.033 120.300 -0.124 0.000 2.841 248 Y HA 0.302 4.852 4.550 -0.000 0.000 0.316 248 Y C 0.706 176.587 175.900 -0.032 0.000 0.914 248 Y CA -0.724 57.321 58.100 -0.093 0.000 1.052 248 Y CB -0.439 37.951 38.460 -0.115 0.000 1.439 248 Y HN 0.520 nan 8.280 nan 0.000 0.574 249 Y N 1.911 122.138 120.300 -0.122 0.000 2.314 249 Y HA 0.311 4.861 4.550 -0.000 0.000 0.294 249 Y C 2.466 178.360 175.900 -0.011 0.000 1.119 249 Y CA 1.055 59.141 58.100 -0.023 0.000 1.179 249 Y CB -0.713 37.669 38.460 -0.130 0.000 1.025 249 Y HN 0.303 nan 8.280 nan 0.000 0.541 250 G N 0.225 109.076 108.800 0.085 0.000 2.484 250 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.215 250 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.215 250 G C 1.716 176.649 174.900 0.056 0.000 1.219 250 G CA 1.170 46.291 45.100 0.036 0.000 0.791 250 G HN 0.333 nan 8.290 nan 0.000 0.550 251 I N 1.736 122.337 120.570 0.052 0.000 2.361 251 I HA 0.023 4.193 4.170 -0.000 0.000 0.251 251 I C 2.854 179.022 176.117 0.086 0.000 1.133 251 I CA 1.261 62.583 61.300 0.038 0.000 1.413 251 I CB -0.259 37.747 38.000 0.011 0.000 1.073 251 I HN 0.180 nan 8.210 nan 0.000 0.424 252 A N -0.213 122.707 122.820 0.166 0.000 2.067 252 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 252 A C 2.155 179.885 177.584 0.242 0.000 1.158 252 A CA 1.457 53.652 52.037 0.263 0.000 0.661 252 A CB -0.461 18.741 19.000 0.337 0.000 0.801 252 A HN 0.428 nan 8.150 nan 0.000 0.452 253 M N -1.267 118.430 119.600 0.162 0.000 2.394 253 M HA 0.050 4.530 4.480 -0.000 0.000 0.266 253 M C 2.241 178.598 176.300 0.096 0.000 1.098 253 M CA 1.230 56.599 55.300 0.115 0.000 1.149 253 M CB -1.294 31.353 32.600 0.079 0.000 1.369 253 M HN 0.447 nan 8.290 nan 0.000 0.450 254 G N 0.387 109.235 108.800 0.080 0.000 2.394 254 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.215 254 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.215 254 G C 1.493 176.424 174.900 0.051 0.000 1.165 254 G CA 0.371 45.502 45.100 0.050 0.000 0.784 254 G HN 0.249 nan 8.290 nan 0.000 0.535 255 L N 1.176 122.438 121.223 0.066 0.000 2.056 255 L HA 0.190 4.530 4.340 -0.000 0.000 0.207 255 L C 3.124 180.123 176.870 0.214 0.000 1.078 255 L CA 1.677 56.541 54.840 0.040 0.000 0.749 255 L CB -0.576 41.395 42.059 -0.147 0.000 0.901 255 L HN 0.262 nan 8.230 nan 0.000 0.433 256 A N -1.270 121.713 122.820 0.272 0.000 2.119 256 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 256 A C 2.308 179.950 177.584 0.097 0.000 1.153 256 A CA 1.099 53.253 52.037 0.196 0.000 0.692 256 A CB -0.365 18.689 19.000 0.089 0.000 0.799 256 A HN 0.320 nan 8.150 nan 0.000 0.458 257 R N 0.104 120.655 120.500 0.085 0.000 2.070 257 R HA -0.053 4.287 4.340 -0.000 0.000 0.227 257 R C 1.822 178.148 176.300 0.042 0.000 1.147 257 R CA 2.191 58.326 56.100 0.058 0.000 0.924 257 R CB -1.246 29.089 30.300 0.059 0.000 0.827 257 R HN 0.143 nan 8.270 nan 0.000 0.431 258 V N 0.851 120.790 119.914 0.040 0.000 2.236 258 V HA -0.389 3.731 4.120 -0.000 0.000 0.255 258 V C 2.226 178.331 176.094 0.018 0.000 1.068 258 V CA 2.669 64.985 62.300 0.026 0.000 1.044 258 V CB -1.098 30.735 31.823 0.017 0.000 0.653 258 V HN 0.577 nan 8.190 nan 0.000 0.448 259 T N 0.379 114.957 114.554 0.039 0.000 2.778 259 T HA -0.257 4.093 4.350 -0.000 0.000 0.269 259 T C 1.805 176.458 174.700 -0.078 0.000 1.050 259 T CA 2.097 64.215 62.100 0.029 0.000 1.137 259 T CB -0.324 68.619 68.868 0.126 0.000 0.860 259 T HN 0.767 nan 8.240 nan 0.000 0.468 260 R N 0.957 121.399 120.500 -0.096 0.000 2.173 260 R HA 0.438 4.778 4.340 -0.000 0.000 0.208 260 R C 2.594 178.760 176.300 -0.224 0.000 1.035 260 R CA 0.822 56.755 56.100 -0.278 0.000 1.004 260 R CB -0.413 29.800 30.300 -0.144 0.000 0.917 260 R HN 0.257 nan 8.270 nan 0.000 0.462 261 A N 2.022 124.806 122.820 -0.061 0.000 1.902 261 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 261 A C 2.114 179.686 177.584 -0.020 0.000 1.181 261 A CA 1.120 53.155 52.037 -0.003 0.000 0.623 261 A CB -0.443 18.569 19.000 0.021 0.000 0.818 261 A HN 0.272 nan 8.150 nan 0.000 0.443 262 I N -0.348 120.197 120.570 -0.043 0.000 2.086 262 I HA -0.227 3.943 4.170 -0.000 0.000 0.233 262 I C 2.270 178.353 176.117 -0.056 0.000 1.060 262 I CA 1.168 62.451 61.300 -0.028 0.000 1.326 262 I CB -0.520 37.475 38.000 -0.008 0.000 1.067 262 I HN 0.241 nan 8.210 nan 0.000 0.398 263 L N 0.076 121.220 121.223 -0.131 0.000 2.270 263 L HA -0.261 4.079 4.340 -0.000 0.000 0.217 263 L C 1.336 178.194 176.870 -0.022 0.000 1.107 263 L CA 1.629 56.393 54.840 -0.127 0.000 0.772 263 L CB -1.004 40.936 42.059 -0.198 0.000 0.902 263 L HN 0.488 nan 8.230 nan 0.000 0.439 264 H N -1.378 117.703 119.070 0.018 0.000 2.486 264 H HA 0.109 4.665 4.556 -0.000 0.000 0.284 264 H C 0.497 175.834 175.328 0.014 0.000 1.103 264 H CA -0.393 55.664 56.048 0.015 0.000 1.089 264 H CB 0.013 29.784 29.762 0.015 0.000 1.603 264 H HN 0.235 nan 8.280 nan 0.000 0.557 265 N N 2.097 120.861 118.700 0.106 0.000 2.702 265 N HA -0.267 4.473 4.740 -0.000 0.000 0.261 265 N C 0.495 176.046 175.510 0.068 0.000 0.965 265 N CA 0.249 53.338 53.050 0.065 0.000 0.795 265 N CB -0.296 38.221 38.487 0.051 0.000 0.909 265 N HN 0.662 nan 8.380 nan 0.000 0.546 266 E N 0.297 120.544 120.200 0.078 0.000 2.046 266 E HA -0.117 4.233 4.350 -0.000 0.000 0.190 266 E C 0.174 176.804 176.600 0.049 0.000 0.982 266 E CA 1.087 57.531 56.400 0.073 0.000 0.800 266 E CB -0.074 29.675 29.700 0.081 0.000 0.756 266 E HN 0.714 nan 8.360 nan 0.000 0.449 267 N N -0.678 118.046 118.700 0.041 0.000 2.814 267 N HA -0.168 4.572 4.740 -0.000 0.000 0.247 267 N C -1.125 174.406 175.510 0.036 0.000 1.089 267 N CA 0.145 53.215 53.050 0.033 0.000 0.682 267 N CB -0.898 37.605 38.487 0.027 0.000 0.970 267 N HN 0.184 nan 8.380 nan 0.000 0.554 268 A N 0.243 123.088 122.820 0.040 0.000 2.293 268 A HA 0.699 5.019 4.320 -0.000 0.000 0.302 268 A C 0.424 178.034 177.584 0.043 0.000 1.119 268 A CA -0.462 51.602 52.037 0.045 0.000 0.823 268 A CB 0.645 19.676 19.000 0.052 0.000 1.097 268 A HN 0.327 nan 8.150 nan 0.000 0.491 269 I N 2.560 123.162 120.570 0.054 0.000 2.291 269 I HA 0.277 4.447 4.170 -0.000 0.000 0.290 269 I C -0.769 175.375 176.117 0.046 0.000 1.050 269 I CA 0.229 61.563 61.300 0.056 0.000 1.245 269 I CB 0.068 38.126 38.000 0.097 0.000 1.405 269 I HN 0.416 nan 8.210 nan 0.000 0.478 270 L N 5.357 126.577 121.223 -0.006 0.000 2.370 270 L HA 0.452 4.792 4.340 -0.000 0.000 0.266 270 L C 0.283 177.076 176.870 -0.130 0.000 1.002 270 L CA -0.805 54.012 54.840 -0.037 0.000 0.818 270 L CB 2.495 44.554 42.059 0.000 0.000 1.325 270 L HN 0.533 nan 8.230 nan 0.000 0.418 271 T N 0.259 114.693 114.554 -0.199 0.000 2.782 271 T HA 0.501 4.851 4.350 -0.000 0.000 0.298 271 T C -0.165 174.472 174.700 -0.106 0.000 0.944 271 T CA -0.622 61.334 62.100 -0.240 0.000 1.001 271 T CB 0.180 68.821 68.868 -0.379 0.000 0.932 271 T HN 0.394 nan 8.240 nan 0.000 0.524 272 V N 0.219 120.095 119.914 -0.063 0.000 3.113 272 V HA 0.739 4.859 4.120 -0.000 0.000 0.316 272 V C 0.253 176.360 176.094 0.022 0.000 1.125 272 V CA -1.230 61.060 62.300 -0.016 0.000 1.026 272 V CB 1.693 33.520 31.823 0.008 0.000 1.080 272 V HN 0.661 nan 8.190 nan 0.000 0.444 273 S N 1.575 117.307 115.700 0.053 0.000 2.465 273 S HA 0.671 5.141 4.470 -0.000 0.000 0.280 273 S C 0.104 174.865 174.600 0.269 0.000 1.232 273 S CA 0.363 58.642 58.200 0.130 0.000 1.066 273 S CB -0.406 62.852 63.200 0.096 0.000 0.929 273 S HN 1.469 nan 8.310 nan 0.000 0.494 274 A N 3.911 126.874 122.820 0.238 0.000 2.479 274 A HA 0.665 4.985 4.320 -0.000 0.000 0.296 274 A C -1.441 176.008 177.584 -0.225 0.000 1.121 274 A CA -0.681 51.439 52.037 0.139 0.000 0.743 274 A CB 0.788 19.827 19.000 0.065 0.000 1.323 274 A HN 0.744 nan 8.150 nan 0.000 0.415 275 Y N 1.077 120.898 120.300 -0.798 0.000 2.336 275 Y HA 0.555 5.105 4.550 -0.000 0.000 0.335 275 Y C -0.565 174.975 175.900 -0.600 0.000 1.046 275 Y CA -0.202 57.189 58.100 -1.182 0.000 1.198 275 Y CB 0.651 37.923 38.460 -1.980 0.000 1.182 275 Y HN 0.520 nan 8.280 nan 0.000 0.502 276 L N 6.436 127.130 121.223 -0.882 0.000 2.257 276 L HA 0.231 4.571 4.340 -0.000 0.000 0.290 276 L C -0.641 175.832 176.870 -0.662 0.000 1.044 276 L CA -0.227 54.304 54.840 -0.515 0.000 0.810 276 L CB 0.978 42.899 42.059 -0.229 0.000 1.193 276 L HN 0.696 nan 8.230 nan 0.000 0.425 277 D N 2.400 122.586 120.400 -0.357 0.000 2.938 277 D HA 0.368 5.008 4.640 -0.000 0.000 0.369 277 D C 0.779 177.030 176.300 -0.082 0.000 1.301 277 D CA 0.485 54.359 54.000 -0.211 0.000 0.805 277 D CB 0.481 41.237 40.800 -0.074 0.000 1.161 277 D HN 0.703 nan 8.370 nan 0.000 0.474 278 G N 0.511 109.271 108.800 -0.066 0.000 2.179 278 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.220 278 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.220 278 G C 0.912 175.806 174.900 -0.010 0.000 0.990 278 G CA 0.286 45.374 45.100 -0.019 0.000 0.646 278 G HN 0.406 nan 8.290 nan 0.000 0.517 279 L N -0.553 120.664 121.223 -0.008 0.000 2.109 279 L HA 0.342 4.682 4.340 -0.000 0.000 0.207 279 L C 1.642 178.485 176.870 -0.045 0.000 1.086 279 L CA 1.778 56.598 54.840 -0.034 0.000 0.760 279 L CB -0.163 41.880 42.059 -0.025 0.000 0.910 279 L HN 0.339 nan 8.230 nan 0.000 0.437 280 Y N -0.507 119.777 120.300 -0.027 0.000 2.774 280 Y HA 0.444 4.994 4.550 -0.000 0.000 0.305 280 Y C 1.266 177.208 175.900 0.069 0.000 1.067 280 Y CA -0.146 57.914 58.100 -0.066 0.000 1.304 280 Y CB 0.163 38.429 38.460 -0.324 0.000 1.209 280 Y HN 0.159 nan 8.280 nan 0.000 0.543 281 G N 0.768 109.647 108.800 0.133 0.000 2.246 281 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.273 281 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.273 281 G C -0.380 174.594 174.900 0.123 0.000 1.055 281 G CA 0.135 45.291 45.100 0.093 0.000 0.851 281 G HN 0.279 nan 8.290 nan 0.000 0.500 282 E N -1.065 119.213 120.200 0.130 0.000 2.366 282 E HA 0.650 5.000 4.350 -0.000 0.000 0.278 282 E C 0.166 176.763 176.600 -0.005 0.000 0.923 282 E CA -0.803 55.650 56.400 0.089 0.000 0.761 282 E CB 1.905 31.682 29.700 0.129 0.000 1.231 282 E HN 0.671 nan 8.360 nan 0.000 0.443 283 R N -0.783 119.685 120.500 -0.054 0.000 2.817 283 R HA 0.585 4.925 4.340 -0.000 0.000 0.268 283 R C -1.026 175.176 176.300 -0.164 0.000 1.027 283 R CA -0.962 55.050 56.100 -0.146 0.000 0.928 283 R CB 0.612 30.866 30.300 -0.077 0.000 1.228 283 R HN 0.352 nan 8.270 nan 0.000 0.469 284 D N -0.514 119.705 120.400 -0.302 0.000 2.812 284 D HA -0.135 4.505 4.640 -0.000 0.000 0.237 284 D C -1.601 174.691 176.300 -0.012 0.000 1.162 284 D CA 1.046 54.993 54.000 -0.088 0.000 0.740 284 D CB -0.212 40.718 40.800 0.217 0.000 1.000 284 D HN 0.453 nan 8.370 nan 0.000 0.416 285 V N 1.580 121.276 119.914 -0.364 0.000 3.023 285 V HA 0.451 4.571 4.120 -0.000 0.000 0.294 285 V C -1.487 174.503 176.094 -0.173 0.000 1.324 285 V CA -0.883 61.369 62.300 -0.081 0.000 0.979 285 V CB 1.636 33.386 31.823 -0.122 0.000 1.093 285 V HN 0.125 nan 8.190 nan 0.000 0.434 286 Y N 5.806 126.146 120.300 0.068 0.000 2.330 286 Y HA 0.795 5.345 4.550 -0.000 0.000 0.336 286 Y C 0.210 176.100 175.900 -0.017 0.000 1.036 286 Y CA -0.166 57.963 58.100 0.047 0.000 1.125 286 Y CB 1.772 40.318 38.460 0.144 0.000 1.194 286 Y HN 0.621 nan 8.280 nan 0.000 0.469 287 I N 1.286 121.919 120.570 0.105 0.000 2.908 287 I HA 0.479 4.649 4.170 -0.000 0.000 0.300 287 I C -0.263 175.882 176.117 0.046 0.000 1.385 287 I CA -0.865 60.455 61.300 0.034 0.000 1.004 287 I CB 1.865 39.828 38.000 -0.062 0.000 1.309 287 I HN 0.700 nan 8.210 nan 0.000 0.449 288 G N 4.618 113.433 108.800 0.025 0.000 2.299 288 G HA2 0.458 4.418 3.960 -0.000 0.000 0.256 288 G HA3 0.458 4.418 3.960 -0.000 0.000 0.256 288 G C -0.954 173.925 174.900 -0.035 0.000 1.259 288 G CA 0.052 45.152 45.100 -0.000 0.000 0.943 288 G HN 0.496 nan 8.290 nan 0.000 0.479 289 V N 4.917 124.777 119.914 -0.089 0.000 3.225 289 V HA 0.523 4.643 4.120 -0.000 0.000 0.293 289 V C -2.319 173.678 176.094 -0.162 0.000 1.405 289 V CA -1.502 60.689 62.300 -0.182 0.000 1.038 289 V CB 3.111 34.810 31.823 -0.206 0.000 1.123 289 V HN 0.703 nan 8.190 nan 0.000 0.447 290 P HA 0.460 nan 4.420 nan 0.000 0.268 290 P C -1.161 176.118 177.300 -0.035 0.000 1.205 290 P CA 0.096 63.076 63.100 -0.199 0.000 0.771 290 P CB 1.226 32.828 31.700 -0.164 0.000 0.858 291 A N 2.734 125.536 122.820 -0.030 0.000 2.555 291 A HA 0.389 4.709 4.320 -0.000 0.000 0.297 291 A C -0.867 176.729 177.584 0.021 0.000 1.060 291 A CA -0.664 51.382 52.037 0.015 0.000 0.710 291 A CB 1.058 20.072 19.000 0.023 0.000 1.282 291 A HN 0.231 nan 8.150 nan 0.000 0.399 292 V N 4.192 124.124 119.914 0.029 0.000 2.421 292 V HA 0.179 4.299 4.120 -0.000 0.000 0.271 292 V C 0.037 176.148 176.094 0.029 0.000 1.031 292 V CA 0.109 62.426 62.300 0.029 0.000 1.032 292 V CB -0.229 31.610 31.823 0.027 0.000 1.009 292 V HN 0.566 nan 8.190 nan 0.000 0.477 293 I N 6.172 126.759 120.570 0.029 0.000 2.359 293 I HA 0.524 4.694 4.170 -0.000 0.000 0.294 293 I C 0.318 176.452 176.117 0.029 0.000 0.987 293 I CA -0.030 61.288 61.300 0.030 0.000 1.225 293 I CB 1.143 39.161 38.000 0.029 0.000 1.366 293 I HN 0.919 nan 8.210 nan 0.000 0.466 294 N N 4.628 123.344 118.700 0.026 0.000 3.439 294 N HA 0.311 5.051 4.740 -0.000 0.000 0.313 294 N C 0.402 175.924 175.510 0.021 0.000 1.598 294 N CA -0.799 52.266 53.050 0.026 0.000 0.830 294 N CB 1.292 39.794 38.487 0.025 0.000 1.849 294 N HN 0.220 nan 8.380 nan 0.000 0.598 295 R N -0.083 120.429 120.500 0.021 0.000 2.355 295 R HA -0.022 4.318 4.340 -0.000 0.000 0.219 295 R C -0.193 176.111 176.300 0.007 0.000 1.107 295 R CA 1.127 57.236 56.100 0.015 0.000 1.021 295 R CB -1.154 29.158 30.300 0.020 0.000 0.852 295 R HN 0.578 nan 8.270 nan 0.000 0.475 296 N N -0.706 117.997 118.700 0.006 0.000 2.338 296 N HA 0.189 4.929 4.740 -0.000 0.000 0.251 296 N C 0.173 175.686 175.510 0.005 0.000 1.199 296 N CA 0.246 53.294 53.050 -0.002 0.000 0.879 296 N CB 1.408 39.890 38.487 -0.009 0.000 1.159 296 N HN 0.222 nan 8.380 nan 0.000 0.514 297 G N 1.352 110.163 108.800 0.019 0.000 2.525 297 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.248 297 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.248 297 G C -0.313 174.605 174.900 0.031 0.000 1.238 297 G CA -0.738 44.385 45.100 0.037 0.000 0.926 297 G HN 0.182 nan 8.290 nan 0.000 0.574 298 I N 2.413 123.004 120.570 0.036 0.000 2.406 298 I HA 0.132 4.302 4.170 -0.000 0.000 0.293 298 I C 1.958 178.084 176.117 0.016 0.000 1.101 298 I CA -0.000 61.321 61.300 0.035 0.000 1.334 298 I CB 0.920 38.958 38.000 0.062 0.000 1.421 298 I HN 0.652 nan 8.210 nan 0.000 0.513 299 R N 5.415 125.926 120.500 0.018 0.000 2.066 299 R HA -0.077 4.263 4.340 -0.000 0.000 0.232 299 R C -0.279 176.031 176.300 0.017 0.000 1.131 299 R CA 1.360 57.468 56.100 0.012 0.000 0.955 299 R CB 0.378 30.686 30.300 0.014 0.000 0.851 299 R HN 0.735 nan 8.270 nan 0.000 0.432 300 E N -1.832 118.384 120.200 0.027 0.000 2.396 300 E HA 0.257 4.607 4.350 -0.000 0.000 0.280 300 E C -1.647 174.977 176.600 0.040 0.000 1.065 300 E CA -0.755 55.665 56.400 0.033 0.000 0.831 300 E CB 1.977 31.691 29.700 0.023 0.000 1.272 300 E HN -0.176 nan 8.360 nan 0.000 0.443 301 V N 1.803 121.745 119.914 0.047 0.000 2.716 301 V HA 0.433 4.553 4.120 -0.000 0.000 0.304 301 V C -0.082 176.043 176.094 0.052 0.000 1.053 301 V CA -0.567 61.770 62.300 0.062 0.000 0.984 301 V CB 1.120 32.993 31.823 0.084 0.000 1.021 301 V HN 0.538 nan 8.190 nan 0.000 0.467 302 I N 2.522 123.144 120.570 0.087 0.000 2.377 302 I HA 0.363 4.533 4.170 -0.000 0.000 0.293 302 I C 0.229 176.350 176.117 0.006 0.000 0.987 302 I CA -0.350 60.980 61.300 0.050 0.000 1.185 302 I CB 1.644 39.689 38.000 0.075 0.000 1.341 302 I HN 0.650 nan 8.210 nan 0.000 0.455 303 E N 7.558 127.617 120.200 -0.236 0.000 1.963 303 E HA 0.253 4.603 4.350 -0.000 0.000 0.274 303 E C -0.428 175.917 176.600 -0.425 0.000 1.061 303 E CA -0.526 55.417 56.400 -0.762 0.000 0.847 303 E CB 0.659 29.980 29.700 -0.632 0.000 1.083 303 E HN 0.502 nan 8.360 nan 0.000 0.402 304 I N 0.518 120.978 120.570 -0.184 0.000 2.581 304 I HA 0.285 4.455 4.170 -0.000 0.000 0.288 304 I C 0.223 176.336 176.117 -0.006 0.000 1.047 304 I CA -0.581 60.751 61.300 0.053 0.000 1.374 304 I CB 1.033 39.181 38.000 0.246 0.000 1.423 304 I HN 0.299 nan 8.210 nan 0.000 0.549 305 E N 6.409 126.617 120.200 0.013 0.000 2.166 305 E HA 0.286 4.636 4.350 -0.000 0.000 0.279 305 E C -1.000 175.626 176.600 0.042 0.000 1.095 305 E CA -0.393 56.010 56.400 0.005 0.000 0.888 305 E CB 0.661 30.367 29.700 0.010 0.000 1.041 305 E HN 0.538 nan 8.360 nan 0.000 0.414 306 L N 3.431 124.679 121.223 0.041 0.000 2.375 306 L HA 0.340 4.680 4.340 -0.000 0.000 0.268 306 L C 0.442 177.339 176.870 0.046 0.000 1.058 306 L CA -1.243 53.629 54.840 0.054 0.000 0.803 306 L CB 0.884 42.981 42.059 0.064 0.000 1.212 306 L HN 0.521 nan 8.230 nan 0.000 0.451 307 N N -0.819 117.912 118.700 0.052 0.000 2.495 307 N HA 0.079 4.819 4.740 -0.000 0.000 0.280 307 N C 0.193 175.736 175.510 0.054 0.000 1.168 307 N CA -0.570 52.509 53.050 0.048 0.000 0.978 307 N CB 0.628 39.144 38.487 0.050 0.000 1.191 307 N HN 0.438 nan 8.380 nan 0.000 0.497 308 D N 0.017 120.445 120.400 0.047 0.000 2.133 308 D HA -0.250 4.390 4.640 -0.000 0.000 0.192 308 D C 0.892 177.229 176.300 0.063 0.000 1.001 308 D CA 1.762 55.792 54.000 0.050 0.000 0.844 308 D CB -0.293 40.529 40.800 0.037 0.000 0.944 308 D HN 0.817 nan 8.370 nan 0.000 0.447 309 D N 0.457 120.891 120.400 0.057 0.000 2.117 309 D HA -0.141 4.499 4.640 -0.000 0.000 0.197 309 D C 1.843 178.187 176.300 0.073 0.000 0.987 309 D CA 1.139 55.175 54.000 0.059 0.000 0.829 309 D CB 0.092 40.922 40.800 0.050 0.000 0.961 309 D HN 0.236 nan 8.370 nan 0.000 0.460 310 E N -0.033 120.211 120.200 0.073 0.000 2.047 310 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 310 E C 2.179 178.860 176.600 0.134 0.000 0.987 310 E CA 0.813 57.260 56.400 0.078 0.000 0.799 310 E CB 0.034 29.767 29.700 0.055 0.000 0.752 310 E HN 0.276 nan 8.360 nan 0.000 0.449 311 K N 0.823 121.299 120.400 0.126 0.000 2.074 311 K HA -0.175 4.145 4.320 -0.000 0.000 0.209 311 K C 2.005 178.745 176.600 0.233 0.000 1.048 311 K CA 0.985 57.376 56.287 0.173 0.000 0.926 311 K CB -0.254 32.318 32.500 0.121 0.000 0.713 311 K HN 0.155 nan 8.250 nan 0.000 0.444 312 N N 1.144 119.946 118.700 0.170 0.000 2.018 312 N HA -0.187 4.553 4.740 -0.000 0.000 0.196 312 N C 1.824 177.455 175.510 0.201 0.000 1.043 312 N CA 1.618 54.772 53.050 0.173 0.000 0.856 312 N CB -0.016 38.533 38.487 0.104 0.000 1.042 312 N HN 0.285 nan 8.380 nan 0.000 0.423 313 R N -0.367 120.232 120.500 0.164 0.000 2.115 313 R HA -0.042 4.298 4.340 -0.000 0.000 0.226 313 R C 2.134 178.518 176.300 0.139 0.000 1.100 313 R CA 0.582 56.781 56.100 0.165 0.000 0.980 313 R CB -0.642 29.724 30.300 0.110 0.000 0.875 313 R HN 0.216 nan 8.270 nan 0.000 0.445 314 F N 2.218 122.197 119.950 0.048 0.000 2.043 314 F HA -0.328 4.199 4.527 -0.000 0.000 0.297 314 F C 2.608 178.420 175.800 0.020 0.000 1.121 314 F CA 2.272 60.271 58.000 -0.001 0.000 1.199 314 F CB -0.612 38.381 39.000 -0.012 0.000 0.968 314 F HN 0.078 nan 8.300 nan 0.000 0.478 315 H N -1.031 118.063 119.070 0.040 0.000 2.319 315 H HA -0.266 4.290 4.556 -0.000 0.000 0.297 315 H C 2.294 177.561 175.328 -0.102 0.000 1.097 315 H CA 2.563 58.595 56.048 -0.027 0.000 1.285 315 H CB -0.972 28.840 29.762 0.084 0.000 1.368 315 H HN 0.542 nan 8.280 nan 0.000 0.495 316 H N -0.322 118.567 119.070 -0.302 0.000 2.290 316 H HA -0.119 4.437 4.556 -0.000 0.000 0.298 316 H C 2.660 177.790 175.328 -0.330 0.000 1.087 316 H CA 2.278 58.122 56.048 -0.340 0.000 1.291 316 H CB -0.863 28.813 29.762 -0.144 0.000 1.369 316 H HN 0.351 nan 8.280 nan 0.000 0.492 317 S N -0.372 115.022 115.700 -0.510 0.000 2.359 317 S HA -0.255 4.215 4.470 -0.000 0.000 0.222 317 S C 2.456 176.724 174.600 -0.553 0.000 1.038 317 S CA 2.110 59.999 58.200 -0.519 0.000 1.051 317 S CB -1.081 61.877 63.200 -0.404 0.000 0.944 317 S HN 0.688 nan 8.310 nan 0.000 0.433 318 A N 1.898 124.326 122.820 -0.653 0.000 1.859 318 A HA -0.002 4.318 4.320 -0.000 0.000 0.217 318 A C 2.576 179.920 177.584 -0.400 0.000 1.198 318 A CA 2.591 54.294 52.037 -0.555 0.000 0.629 318 A CB -1.735 16.902 19.000 -0.605 0.000 0.830 318 A HN 0.996 nan 8.150 nan 0.000 0.446 319 A N -1.462 121.084 122.820 -0.457 0.000 1.927 319 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 319 A C 2.307 179.697 177.584 -0.323 0.000 1.185 319 A CA 2.627 54.430 52.037 -0.390 0.000 0.639 319 A CB -1.449 17.207 19.000 -0.575 0.000 0.820 319 A HN 0.482 nan 8.150 nan 0.000 0.451 320 T N 0.083 114.387 114.554 -0.416 0.000 2.821 320 T HA -0.044 4.306 4.350 -0.000 0.000 0.267 320 T C 1.779 176.332 174.700 -0.245 0.000 1.046 320 T CA 1.363 63.267 62.100 -0.327 0.000 1.139 320 T CB -0.330 68.300 68.868 -0.397 0.000 0.871 320 T HN 0.395 nan 8.240 nan 0.000 0.454 321 L N 0.483 121.551 121.223 -0.259 0.000 2.005 321 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 321 L C 2.742 179.488 176.870 -0.206 0.000 1.072 321 L CA 1.389 56.099 54.840 -0.217 0.000 0.744 321 L CB -0.480 41.454 42.059 -0.209 0.000 0.895 321 L HN 0.159 nan 8.230 nan 0.000 0.433 322 K N 0.175 120.458 120.400 -0.194 0.000 2.052 322 K HA -0.247 4.073 4.320 -0.000 0.000 0.215 322 K C 2.214 178.726 176.600 -0.147 0.000 1.053 322 K CA 2.281 58.472 56.287 -0.160 0.000 0.934 322 K CB -0.429 32.001 32.500 -0.116 0.000 0.717 322 K HN 0.391 nan 8.250 nan 0.000 0.450 323 S N 0.991 116.611 115.700 -0.133 0.000 2.382 323 S HA -0.114 4.356 4.470 -0.000 0.000 0.228 323 S C 2.248 176.772 174.600 -0.126 0.000 1.027 323 S CA 1.548 59.684 58.200 -0.107 0.000 0.991 323 S CB -0.718 62.428 63.200 -0.090 0.000 0.823 323 S HN 0.064 nan 8.310 nan 0.000 0.469 324 V N 2.482 122.300 119.914 -0.159 0.000 2.343 324 V HA -0.153 3.967 4.120 -0.000 0.000 0.247 324 V C 2.419 178.373 176.094 -0.233 0.000 1.051 324 V CA 1.477 63.670 62.300 -0.178 0.000 1.036 324 V CB -1.051 30.659 31.823 -0.188 0.000 0.654 324 V HN 0.405 nan 8.190 nan 0.000 0.451 325 L N 0.292 121.343 121.223 -0.286 0.000 1.971 325 L HA -0.237 4.103 4.340 -0.000 0.000 0.215 325 L C 2.764 179.515 176.870 -0.198 0.000 1.072 325 L CA 2.046 56.652 54.840 -0.390 0.000 0.758 325 L CB -0.826 40.965 42.059 -0.447 0.000 0.889 325 L HN 0.404 nan 8.230 nan 0.000 0.433 326 A N -0.102 122.655 122.820 -0.105 0.000 2.019 326 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 326 A C 2.221 179.805 177.584 -0.001 0.000 1.164 326 A CA 1.557 53.586 52.037 -0.014 0.000 0.644 326 A CB -0.372 18.617 19.000 -0.019 0.000 0.805 326 A HN 0.483 nan 8.150 nan 0.000 0.449 327 R N -1.125 119.350 120.500 -0.043 0.000 2.195 327 R HA 0.313 4.653 4.340 -0.000 0.000 0.197 327 R C 1.257 177.546 176.300 -0.018 0.000 0.990 327 R CA 0.708 56.795 56.100 -0.022 0.000 1.048 327 R CB -0.048 30.231 30.300 -0.036 0.000 0.997 327 R HN 0.303 nan 8.270 nan 0.000 0.502 328 A N 1.402 124.171 122.820 -0.085 0.000 3.163 328 A HA 0.230 4.550 4.320 -0.000 0.000 0.283 328 A C -0.725 176.793 177.584 -0.111 0.000 1.412 328 A CA -0.253 51.717 52.037 -0.111 0.000 1.053 328 A CB -0.401 18.477 19.000 -0.204 0.000 1.082 328 A HN 0.124 nan 8.150 nan 0.000 0.639 329 F N 1.537 121.502 119.950 0.024 0.000 2.291 329 F HA 0.427 4.954 4.527 -0.000 0.000 0.368 329 F C 1.001 176.882 175.800 0.136 0.000 1.085 329 F CA 0.196 58.240 58.000 0.074 0.000 1.165 329 F CB -0.110 38.928 39.000 0.064 0.000 1.429 329 F HN 0.539 nan 8.300 nan 0.000 0.503 330 T N 0.000 114.956 114.554 0.671 0.000 3.816 330 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 330 T CA 0.000 62.392 62.100 0.487 0.000 1.349 330 T CB 0.000 69.182 68.868 0.524 0.000 0.612 330 T HN 0.000 nan 8.240 nan 0.000 0.658