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 3f8d_1_B DATA FIRST_RESID 10 DATA SEQUENCE VKPGEKFDVI IVGLGPAAYG AALYSARYML KTLVIGETPG GQLTEAGIVD DATA SEQUENCE DYLGLIEIQA SDMIKVFNKH IEKYEVPVLL DIVEKIENRX DEFVVKTKRK DATA SEQUENCE GEFKADSVIL GIGVKRRKLG VPGEQEFAGR GISYCSVADA PLFKNRVVAV DATA SEQUENCE IGGGDSALEG AEILSSYSTK VYLIHRRDTF KAQPIYVETV KKKPNVEFVL DATA SEQUENCE NSVVKEIKGD KVVKQVVVEN LKTGEIKELN VNGVFIEIGF DPPTDFAKSN DATA SEQUENCE GIETDTNGYI KVDEWMRTSV PGVFAAGDCT SAWLGFRQVI TAVAQGAVAA DATA SEQUENCE TSAYRYVTEK 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 10 V HA 0.000 nan 4.120 nan 0.000 0.244 10 V C 0.000 176.267 176.094 0.288 0.000 1.182 10 V CA 0.000 62.443 62.300 0.239 0.000 1.235 10 V CB 0.000 31.976 31.823 0.254 0.000 1.184 11 K N 2.014 122.627 120.400 0.356 0.000 2.443 11 K HA 0.884 5.204 4.320 -0.000 0.000 0.251 11 K C -3.056 173.735 176.600 0.319 0.000 0.972 11 K CA -2.249 54.216 56.287 0.297 0.000 0.833 11 K CB 2.309 34.900 32.500 0.151 0.000 1.317 11 K HN 0.623 nan 8.250 nan 0.000 0.441 12 P HA 0.021 nan 4.420 nan 0.000 0.266 12 P C 0.386 177.604 177.300 -0.137 0.000 1.193 12 P CA 1.077 63.985 63.100 -0.320 0.000 0.770 12 P CB 0.518 32.071 31.700 -0.245 0.000 0.836 13 G N 0.897 109.581 108.800 -0.193 0.000 2.234 13 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.260 13 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.260 13 G C 0.300 175.248 174.900 0.081 0.000 0.987 13 G CA 0.173 45.254 45.100 -0.032 0.000 0.625 13 G HN 0.657 nan 8.290 nan 0.000 0.532 14 E N 0.783 121.101 120.200 0.197 0.000 2.392 14 E HA 0.437 4.787 4.350 -0.000 0.000 0.264 14 E C 0.320 177.005 176.600 0.142 0.000 1.024 14 E CA -0.197 56.294 56.400 0.150 0.000 0.903 14 E CB 0.334 30.148 29.700 0.189 0.000 0.963 14 E HN 0.358 nan 8.360 nan 0.000 0.432 15 K N 3.428 123.765 120.400 -0.104 0.000 2.164 15 K HA 0.346 4.666 4.320 -0.000 0.000 0.258 15 K C -1.448 174.926 176.600 -0.378 0.000 0.951 15 K CA -0.507 55.752 56.287 -0.046 0.000 0.844 15 K CB 0.637 33.142 32.500 0.010 0.000 1.099 15 K HN 0.299 nan 8.250 nan 0.000 0.435 16 F N 1.125 121.156 119.950 0.135 0.000 2.579 16 F HA 0.243 4.770 4.527 -0.000 0.000 0.324 16 F C 1.039 176.917 175.800 0.129 0.000 1.058 16 F CA -0.731 57.336 58.000 0.112 0.000 0.944 16 F CB 1.659 40.711 39.000 0.088 0.000 1.245 16 F HN 0.597 nan 8.300 nan 0.000 0.477 17 D N 0.102 120.674 120.400 0.288 0.000 2.149 17 D HA -0.009 4.630 4.640 -0.000 0.000 0.201 17 D C -0.100 176.365 176.300 0.275 0.000 0.972 17 D CA 1.421 55.566 54.000 0.242 0.000 0.835 17 D CB 0.604 41.526 40.800 0.204 0.000 0.966 17 D HN 0.118 nan 8.370 nan 0.000 0.476 18 V N 0.641 120.718 119.914 0.273 0.000 2.851 18 V HA 0.365 4.485 4.120 -0.000 0.000 0.307 18 V C -1.596 174.573 176.094 0.124 0.000 1.129 18 V CA -0.764 61.657 62.300 0.201 0.000 0.932 18 V CB 2.277 34.192 31.823 0.154 0.000 1.024 18 V HN -0.139 nan 8.190 nan 0.000 0.426 19 I N 6.990 127.601 120.570 0.068 0.000 2.378 19 I HA 0.509 4.679 4.170 -0.000 0.000 0.291 19 I C -0.540 175.545 176.117 -0.054 0.000 0.992 19 I CA -0.540 60.726 61.300 -0.056 0.000 1.154 19 I CB 1.902 39.877 38.000 -0.042 0.000 1.315 19 I HN 0.453 nan 8.210 nan 0.000 0.448 20 I N 6.713 127.223 120.570 -0.101 0.000 2.336 20 I HA 0.300 4.470 4.170 -0.000 0.000 0.292 20 I C -0.422 175.623 176.117 -0.120 0.000 0.991 20 I CA -0.782 60.463 61.300 -0.092 0.000 1.227 20 I CB 1.752 39.693 38.000 -0.099 0.000 1.366 20 I HN 0.178 nan 8.210 nan 0.000 0.466 21 V N 5.842 125.692 119.914 -0.108 0.000 2.370 21 V HA 0.861 4.981 4.120 -0.000 0.000 0.279 21 V C 0.483 176.480 176.094 -0.161 0.000 1.029 21 V CA -0.235 61.991 62.300 -0.125 0.000 0.870 21 V CB 0.588 32.348 31.823 -0.105 0.000 0.984 21 V HN 1.079 nan 8.190 nan 0.000 0.451 22 G N 3.787 112.483 108.800 -0.172 0.000 2.459 22 G HA2 0.186 4.146 3.960 -0.000 0.000 0.685 22 G HA3 0.186 4.146 3.960 -0.000 0.000 0.685 22 G C -1.108 173.650 174.900 -0.237 0.000 1.303 22 G CA -0.433 44.555 45.100 -0.188 0.000 0.907 22 G HN 0.933 nan 8.290 nan 0.000 0.632 23 L N 1.328 122.394 121.223 -0.263 0.000 3.425 23 L HA 0.620 4.960 4.340 -0.000 0.000 0.330 23 L C 1.058 177.664 176.870 -0.440 0.000 1.317 23 L CA 0.966 55.544 54.840 -0.438 0.000 0.940 23 L CB 0.332 42.214 42.059 -0.294 0.000 1.378 23 L HN 1.389 nan 8.230 nan 0.000 0.611 24 G N -0.735 107.909 108.800 -0.260 0.000 2.642 24 G HA2 0.453 4.413 3.960 -0.000 0.000 0.291 24 G HA3 0.453 4.413 3.960 -0.000 0.000 0.291 24 G C -1.940 172.996 174.900 0.059 0.000 1.345 24 G CA -0.987 44.091 45.100 -0.036 0.000 1.043 24 G HN 0.062 nan 8.290 nan 0.000 0.528 25 P HA -0.189 nan 4.420 nan 0.000 0.216 25 P C 2.124 179.451 177.300 0.045 0.000 1.157 25 P CA 2.589 65.814 63.100 0.209 0.000 0.880 25 P CB 0.137 31.950 31.700 0.189 0.000 0.791 26 A N -0.429 122.392 122.820 0.002 0.000 1.902 26 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 26 A C 2.318 179.862 177.584 -0.067 0.000 1.181 26 A CA 2.185 54.202 52.037 -0.033 0.000 0.623 26 A CB -1.602 17.377 19.000 -0.036 0.000 0.818 26 A HN 0.204 nan 8.150 nan 0.000 0.443 27 A N -1.435 121.312 122.820 -0.122 0.000 1.898 27 A HA -0.025 4.295 4.320 -0.000 0.000 0.216 27 A C 2.069 179.556 177.584 -0.161 0.000 1.181 27 A CA 1.506 53.438 52.037 -0.174 0.000 0.620 27 A CB -0.786 18.051 19.000 -0.271 0.000 0.819 27 A HN 0.550 nan 8.150 nan 0.000 0.442 28 Y N 0.248 120.489 120.300 -0.098 0.000 2.181 28 Y HA -0.094 4.455 4.550 -0.000 0.000 0.288 28 Y C 2.798 178.586 175.900 -0.186 0.000 1.146 28 Y CA 0.892 58.907 58.100 -0.142 0.000 1.164 28 Y CB -1.104 37.232 38.460 -0.208 0.000 0.982 28 Y HN 0.309 nan 8.280 nan 0.000 0.515 29 G N -0.623 108.154 108.800 -0.037 0.000 2.418 29 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 29 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 29 G C 1.913 176.801 174.900 -0.020 0.000 1.158 29 G CA 1.077 46.139 45.100 -0.063 0.000 0.771 29 G HN 0.481 nan 8.290 nan 0.000 0.545 30 A N 0.959 123.758 122.820 -0.036 0.000 1.930 30 A HA 0.378 4.697 4.320 -0.000 0.000 0.217 30 A C 2.768 180.349 177.584 -0.005 0.000 1.175 30 A CA 1.996 54.023 52.037 -0.017 0.000 0.627 30 A CB -0.610 18.371 19.000 -0.031 0.000 0.815 30 A HN 0.720 nan 8.150 nan 0.000 0.443 31 A N -0.449 122.352 122.820 -0.031 0.000 1.930 31 A HA 0.026 4.346 4.320 -0.000 0.000 0.217 31 A C 2.091 179.616 177.584 -0.098 0.000 1.175 31 A CA 1.600 53.612 52.037 -0.042 0.000 0.627 31 A CB -0.550 18.434 19.000 -0.026 0.000 0.815 31 A HN 0.643 nan 8.150 nan 0.000 0.443 32 L N -1.604 119.540 121.223 -0.131 0.000 2.017 32 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 32 L C 2.247 178.853 176.870 -0.441 0.000 1.073 32 L CA 1.986 56.628 54.840 -0.331 0.000 0.745 32 L CB -0.879 40.965 42.059 -0.358 0.000 0.894 32 L HN 0.439 nan 8.230 nan 0.000 0.432 33 Y N -0.125 119.954 120.300 -0.367 0.000 2.220 33 Y HA -0.187 4.362 4.550 -0.000 0.000 0.291 33 Y C 2.981 178.623 175.900 -0.430 0.000 1.129 33 Y CA 1.592 59.408 58.100 -0.474 0.000 1.161 33 Y CB -0.849 37.417 38.460 -0.323 0.000 0.997 33 Y HN 0.459 nan 8.280 nan 0.000 0.522 34 S N -0.180 115.502 115.700 -0.030 0.000 2.359 34 S HA -0.256 4.214 4.470 -0.000 0.000 0.224 34 S C 2.288 176.865 174.600 -0.039 0.000 1.035 34 S CA 1.085 59.322 58.200 0.061 0.000 1.018 34 S CB -0.990 62.250 63.200 0.067 0.000 0.876 34 S HN 0.347 nan 8.310 nan 0.000 0.448 35 A N 2.296 125.027 122.820 -0.147 0.000 1.902 35 A HA 0.011 4.331 4.320 -0.000 0.000 0.217 35 A C 2.399 179.832 177.584 -0.252 0.000 1.181 35 A CA 1.322 53.271 52.037 -0.147 0.000 0.623 35 A CB -0.631 18.267 19.000 -0.170 0.000 0.818 35 A HN 0.583 nan 8.150 nan 0.000 0.443 36 R N -1.971 118.209 120.500 -0.533 0.000 2.189 36 R HA -0.083 4.257 4.340 -0.000 0.000 0.223 36 R C 1.040 177.107 176.300 -0.388 0.000 1.092 36 R CA 1.100 56.878 56.100 -0.538 0.000 0.989 36 R CB -0.270 29.552 30.300 -0.797 0.000 0.876 36 R HN 0.634 nan 8.270 nan 0.000 0.457 37 Y N -0.107 120.008 120.300 -0.309 0.000 2.529 37 Y HA 0.163 4.713 4.550 -0.000 0.000 0.290 37 Y C 0.784 176.585 175.900 -0.164 0.000 1.177 37 Y CA 0.030 57.883 58.100 -0.411 0.000 1.305 37 Y CB -0.136 37.853 38.460 -0.784 0.000 1.047 37 Y HN -0.025 nan 8.280 nan 0.000 0.522 38 M N -0.238 119.392 119.600 0.050 0.000 2.653 38 M HA -0.273 4.207 4.480 -0.000 0.000 0.203 38 M C -0.964 175.416 176.300 0.133 0.000 0.502 38 M CA 0.538 55.893 55.300 0.092 0.000 0.601 38 M CB -1.679 30.980 32.600 0.098 0.000 2.228 38 M HN 0.033 nan 8.290 nan 0.000 0.711 39 L N 0.557 121.869 121.223 0.149 0.000 2.349 39 L HA 0.249 4.588 4.340 -0.000 0.000 0.275 39 L C 0.971 177.937 176.870 0.160 0.000 1.115 39 L CA -0.137 54.809 54.840 0.177 0.000 0.820 39 L CB 1.028 43.209 42.059 0.204 0.000 1.135 39 L HN 0.115 nan 8.230 nan 0.000 0.445 40 K N 2.558 123.062 120.400 0.174 0.000 2.336 40 K HA 0.160 4.480 4.320 -0.000 0.000 0.290 40 K C -0.818 175.984 176.600 0.336 0.000 1.067 40 K CA -0.079 56.334 56.287 0.211 0.000 0.962 40 K CB 0.296 32.874 32.500 0.129 0.000 1.008 40 K HN 0.546 nan 8.250 nan 0.000 0.467 41 T N 4.754 119.481 114.554 0.288 0.000 2.823 41 T HA 0.408 4.758 4.350 -0.000 0.000 0.279 41 T C -1.169 173.521 174.700 -0.016 0.000 0.998 41 T CA -0.751 61.445 62.100 0.160 0.000 0.994 41 T CB 1.232 70.143 68.868 0.072 0.000 0.960 41 T HN 0.459 nan 8.240 nan 0.000 0.448 42 L N 3.580 124.596 121.223 -0.344 0.000 2.386 42 L HA 0.780 5.119 4.340 -0.000 0.000 0.271 42 L C -1.321 175.313 176.870 -0.392 0.000 0.993 42 L CA -0.665 53.783 54.840 -0.653 0.000 0.819 42 L CB 1.846 42.961 42.059 -1.573 0.000 1.294 42 L HN 0.464 nan 8.230 nan 0.000 0.414 43 V N 6.294 126.026 119.914 -0.302 0.000 2.417 43 V HA 0.537 4.657 4.120 -0.000 0.000 0.291 43 V C -0.174 175.778 176.094 -0.238 0.000 1.024 43 V CA -0.334 61.829 62.300 -0.227 0.000 0.861 43 V CB 1.596 33.316 31.823 -0.170 0.000 0.985 43 V HN 0.616 nan 8.190 nan 0.000 0.436 44 I N 4.126 124.572 120.570 -0.207 0.000 2.410 44 I HA 0.767 4.937 4.170 -0.000 0.000 0.286 44 I C 0.416 176.454 176.117 -0.132 0.000 1.009 44 I CA -0.181 61.021 61.300 -0.164 0.000 1.111 44 I CB 1.917 39.834 38.000 -0.137 0.000 1.262 44 I HN 0.742 nan 8.210 nan 0.000 0.443 45 G N 3.577 112.306 108.800 -0.118 0.000 2.696 45 G HA2 0.323 4.283 3.960 -0.000 0.000 0.295 45 G HA3 0.323 4.283 3.960 -0.000 0.000 0.295 45 G C -0.173 174.680 174.900 -0.080 0.000 1.398 45 G CA -0.314 44.715 45.100 -0.118 0.000 0.920 45 G HN 0.651 nan 8.290 nan 0.000 0.492 46 E N 0.099 120.256 120.200 -0.071 0.000 2.042 46 E HA 0.020 4.370 4.350 -0.000 0.000 0.189 46 E C 0.242 176.821 176.600 -0.034 0.000 0.974 46 E CA 0.884 57.258 56.400 -0.044 0.000 0.806 46 E CB 0.382 30.059 29.700 -0.039 0.000 0.769 46 E HN 0.363 nan 8.360 nan 0.000 0.451 47 T N 3.503 118.033 114.554 -0.040 0.000 2.842 47 T HA 0.348 4.698 4.350 -0.000 0.000 0.308 47 T C -2.651 172.043 174.700 -0.011 0.000 1.041 47 T CA -1.464 60.624 62.100 -0.019 0.000 0.964 47 T CB 1.650 70.508 68.868 -0.016 0.000 0.972 47 T HN 0.027 nan 8.240 nan 0.000 0.460 48 P HA 0.276 nan 4.420 nan 0.000 0.263 48 P C 1.122 178.496 177.300 0.124 0.000 1.195 48 P CA 0.821 63.966 63.100 0.076 0.000 0.762 48 P CB 0.428 32.191 31.700 0.105 0.000 0.799 49 G N 2.398 111.328 108.800 0.217 0.000 2.234 49 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.235 49 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.235 49 G C 0.773 175.746 174.900 0.123 0.000 0.997 49 G CA 0.237 45.475 45.100 0.230 0.000 0.623 49 G HN 0.945 nan 8.290 nan 0.000 0.514 50 G N 0.225 109.057 108.800 0.053 0.000 2.614 50 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.303 50 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.303 50 G C 0.891 175.809 174.900 0.029 0.000 1.270 50 G CA 1.428 46.541 45.100 0.021 0.000 0.988 50 G HN 1.280 nan 8.290 nan 0.000 0.551 51 Q N -0.031 119.788 119.800 0.032 0.000 2.368 51 Q HA 0.086 4.426 4.340 -0.000 0.000 0.210 51 Q C 2.774 178.798 176.000 0.039 0.000 0.982 51 Q CA 1.148 56.975 55.803 0.041 0.000 0.884 51 Q CB -0.173 28.597 28.738 0.052 0.000 0.933 51 Q HN 0.566 nan 8.270 nan 0.000 0.460 52 L N 0.476 121.723 121.223 0.039 0.000 2.265 52 L HA -0.161 4.179 4.340 -0.000 0.000 0.215 52 L C 2.465 179.341 176.870 0.010 0.000 1.117 52 L CA 1.363 56.214 54.840 0.018 0.000 0.782 52 L CB -0.800 41.259 42.059 0.001 0.000 0.914 52 L HN 0.408 nan 8.230 nan 0.000 0.441 53 T N -3.992 110.573 114.554 0.017 0.000 3.051 53 T HA -0.142 4.208 4.350 -0.000 0.000 0.269 53 T C 1.306 176.013 174.700 0.012 0.000 1.127 53 T CA 0.937 63.042 62.100 0.010 0.000 1.107 53 T CB -0.094 68.779 68.868 0.009 0.000 0.898 53 T HN 0.451 nan 8.240 nan 0.000 0.517 54 E N 0.411 120.624 120.200 0.021 0.000 2.526 54 E HA 0.483 4.833 4.350 -0.000 0.000 0.208 54 E C 0.689 177.334 176.600 0.075 0.000 0.997 54 E CA -0.322 56.100 56.400 0.036 0.000 0.961 54 E CB 0.729 30.431 29.700 0.004 0.000 1.030 54 E HN 0.641 nan 8.360 nan 0.000 0.483 55 A N 0.556 123.409 122.820 0.055 0.000 2.257 55 A HA 0.634 4.954 4.320 -0.000 0.000 0.289 55 A C 0.887 178.493 177.584 0.038 0.000 1.095 55 A CA 0.116 52.190 52.037 0.061 0.000 0.836 55 A CB 0.804 19.827 19.000 0.039 0.000 1.111 55 A HN 0.193 nan 8.150 nan 0.000 0.497 56 G N -0.565 108.257 108.800 0.037 0.000 2.766 56 G HA2 0.419 4.379 3.960 -0.000 0.000 0.206 56 G HA3 0.419 4.379 3.960 -0.000 0.000 0.206 56 G C 0.065 174.966 174.900 0.002 0.000 2.072 56 G CA -0.105 45.007 45.100 0.020 0.000 0.798 56 G HN 0.514 nan 8.290 nan 0.000 0.703 57 I N 1.210 121.784 120.570 0.007 0.000 2.437 57 I HA 0.450 4.620 4.170 -0.000 0.000 0.298 57 I C -0.500 175.620 176.117 0.004 0.000 0.984 57 I CA -0.915 60.382 61.300 -0.005 0.000 1.214 57 I CB 1.480 39.478 38.000 -0.004 0.000 1.365 57 I HN -0.112 nan 8.210 nan 0.000 0.469 58 V N 5.294 125.203 119.914 -0.009 0.000 2.357 58 V HA 0.285 4.405 4.120 -0.000 0.000 0.284 58 V C 0.095 176.208 176.094 0.030 0.000 1.018 58 V CA -0.247 62.059 62.300 0.009 0.000 0.841 58 V CB 1.608 33.418 31.823 -0.023 0.000 0.991 58 V HN 0.725 nan 8.190 nan 0.000 0.437 59 D N 2.261 122.689 120.400 0.047 0.000 2.535 59 D HA 0.121 4.761 4.640 -0.000 0.000 0.229 59 D C 0.619 176.961 176.300 0.069 0.000 1.238 59 D CA -0.003 54.028 54.000 0.052 0.000 0.824 59 D CB 0.507 41.325 40.800 0.031 0.000 1.045 59 D HN 0.712 nan 8.370 nan 0.000 0.500 60 D N -1.243 119.213 120.400 0.093 0.000 2.535 60 D HA 0.024 4.664 4.640 -0.000 0.000 0.229 60 D C -0.416 175.965 176.300 0.136 0.000 1.238 60 D CA -0.526 53.530 54.000 0.093 0.000 0.824 60 D CB -1.025 39.819 40.800 0.073 0.000 1.045 60 D HN 0.141 nan 8.370 nan 0.000 0.500 61 Y N 1.396 121.717 120.300 0.035 0.000 2.491 61 Y HA 0.380 4.929 4.550 -0.000 0.000 0.334 61 Y C -0.296 175.637 175.900 0.056 0.000 0.969 61 Y CA -1.524 56.611 58.100 0.059 0.000 1.241 61 Y CB 0.646 39.160 38.460 0.089 0.000 1.105 61 Y HN -0.067 nan 8.280 nan 0.000 0.503 62 L N 6.809 127.927 121.223 -0.175 0.000 2.601 62 L HA 0.250 4.590 4.340 -0.000 0.000 0.277 62 L C 1.083 177.918 176.870 -0.058 0.000 1.219 62 L CA 1.988 56.768 54.840 -0.100 0.000 0.915 62 L CB 0.108 42.091 42.059 -0.128 0.000 1.160 62 L HN 0.979 nan 8.230 nan 0.000 0.494 63 G N 3.760 112.575 108.800 0.026 0.000 2.234 63 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.235 63 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.235 63 G C 0.164 175.128 174.900 0.106 0.000 0.997 63 G CA 0.110 45.244 45.100 0.057 0.000 0.623 63 G HN 0.554 nan 8.290 nan 0.000 0.514 64 L N 2.073 123.398 121.223 0.170 0.000 2.371 64 L HA 0.511 4.851 4.340 -0.000 0.000 0.262 64 L C 0.361 177.287 176.870 0.092 0.000 1.054 64 L CA -0.707 54.219 54.840 0.143 0.000 0.924 64 L CB 0.896 43.073 42.059 0.197 0.000 1.295 64 L HN 0.121 nan 8.230 nan 0.000 0.441 65 I N 3.015 123.618 120.570 0.054 0.000 2.471 65 I HA 0.007 4.177 4.170 -0.000 0.000 0.286 65 I C 0.710 176.839 176.117 0.019 0.000 1.079 65 I CA -0.120 61.202 61.300 0.037 0.000 1.398 65 I CB 0.358 38.374 38.000 0.026 0.000 1.403 65 I HN 0.628 nan 8.210 nan 0.000 0.530 66 E N 4.146 124.357 120.200 0.018 0.000 2.199 66 E HA -0.237 4.112 4.350 -0.000 0.000 0.208 66 E C -0.302 176.290 176.600 -0.012 0.000 1.310 66 E CA 0.228 56.629 56.400 0.002 0.000 0.709 66 E CB -0.799 28.899 29.700 -0.003 0.000 1.127 66 E HN 0.480 nan 8.360 nan 0.000 0.354 67 I N 1.182 121.740 120.570 -0.020 0.000 2.365 67 I HA 0.027 4.197 4.170 -0.000 0.000 0.291 67 I C 0.822 176.899 176.117 -0.067 0.000 1.004 67 I CA -0.585 60.684 61.300 -0.053 0.000 1.311 67 I CB 0.533 38.485 38.000 -0.080 0.000 1.401 67 I HN 0.062 nan 8.210 nan 0.000 0.491 68 Q N 5.325 125.084 119.800 -0.068 0.000 2.330 68 Q HA 0.043 4.383 4.340 -0.000 0.000 0.279 68 Q C 1.011 176.950 176.000 -0.101 0.000 1.024 68 Q CA 0.447 56.211 55.803 -0.066 0.000 0.900 68 Q CB 1.304 30.008 28.738 -0.057 0.000 1.221 68 Q HN 0.903 nan 8.270 nan 0.000 0.396 69 A N 2.779 125.547 122.820 -0.086 0.000 1.940 69 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 69 A C 2.135 179.638 177.584 -0.134 0.000 1.176 69 A CA 2.192 54.160 52.037 -0.116 0.000 0.631 69 A CB -0.499 18.463 19.000 -0.063 0.000 0.814 69 A HN 0.831 nan 8.150 nan 0.000 0.446 70 S N -0.050 115.594 115.700 -0.092 0.000 2.399 70 S HA -0.166 4.304 4.470 -0.000 0.000 0.231 70 S C 1.328 175.858 174.600 -0.116 0.000 1.022 70 S CA 1.357 59.506 58.200 -0.084 0.000 0.983 70 S CB -0.426 62.743 63.200 -0.053 0.000 0.803 70 S HN 0.545 nan 8.310 nan 0.000 0.480 71 D N 1.137 121.459 120.400 -0.129 0.000 2.224 71 D HA 0.033 4.673 4.640 -0.000 0.000 0.205 71 D C 1.783 177.939 176.300 -0.239 0.000 0.965 71 D CA 0.885 54.799 54.000 -0.144 0.000 0.852 71 D CB -0.289 40.444 40.800 -0.111 0.000 0.947 71 D HN 0.493 nan 8.370 nan 0.000 0.494 72 M N 0.245 119.642 119.600 -0.339 0.000 2.132 72 M HA -0.102 4.378 4.480 -0.000 0.000 0.263 72 M C 1.928 177.760 176.300 -0.780 0.000 1.065 72 M CA 1.197 56.102 55.300 -0.658 0.000 1.122 72 M CB 0.069 32.235 32.600 -0.723 0.000 1.365 72 M HN -0.115 nan 8.290 nan 0.000 0.411 73 I N 0.400 120.708 120.570 -0.437 0.000 2.226 73 I HA -0.324 3.846 4.170 -0.000 0.000 0.245 73 I C 2.263 178.249 176.117 -0.219 0.000 1.100 73 I CA 1.422 62.562 61.300 -0.268 0.000 1.374 73 I CB -0.504 37.450 38.000 -0.078 0.000 1.057 73 I HN 0.306 nan 8.210 nan 0.000 0.413 74 K N 0.169 120.467 120.400 -0.170 0.000 2.057 74 K HA -0.169 4.150 4.320 -0.000 0.000 0.207 74 K C 2.121 178.658 176.600 -0.104 0.000 1.049 74 K CA 1.319 57.543 56.287 -0.105 0.000 0.931 74 K CB -0.347 32.103 32.500 -0.083 0.000 0.714 74 K HN 0.177 nan 8.250 nan 0.000 0.440 75 V N 0.740 120.566 119.914 -0.146 0.000 2.591 75 V HA -0.157 3.963 4.120 -0.000 0.000 0.249 75 V C 1.719 177.848 176.094 0.059 0.000 1.053 75 V CA 1.299 63.562 62.300 -0.063 0.000 1.068 75 V CB -0.375 31.404 31.823 -0.073 0.000 0.689 75 V HN 0.148 nan 8.190 nan 0.000 0.462 76 F N 0.867 120.643 119.950 -0.291 0.000 2.146 76 F HA -0.113 4.414 4.527 -0.000 0.000 0.298 76 F C 2.459 177.948 175.800 -0.518 0.000 1.096 76 F CA 1.470 59.183 58.000 -0.479 0.000 1.275 76 F CB -1.470 36.965 39.000 -0.941 0.000 1.008 76 F HN 0.332 nan 8.300 nan 0.000 0.480 77 N N 0.957 119.489 118.700 -0.280 0.000 2.120 77 N HA -0.225 4.515 4.740 -0.000 0.000 0.188 77 N C 2.050 177.600 175.510 0.067 0.000 1.024 77 N CA 1.281 54.315 53.050 -0.027 0.000 0.852 77 N CB -0.139 38.381 38.487 0.055 0.000 1.003 77 N HN 0.295 nan 8.380 nan 0.000 0.424 78 K N -0.099 120.326 120.400 0.042 0.000 2.103 78 K HA -0.213 4.107 4.320 -0.000 0.000 0.207 78 K C 2.126 178.800 176.600 0.123 0.000 1.048 78 K CA 1.373 57.694 56.287 0.056 0.000 0.930 78 K CB -0.318 32.188 32.500 0.010 0.000 0.716 78 K HN 0.370 nan 8.250 nan 0.000 0.444 79 H N 0.272 119.370 119.070 0.046 0.000 2.326 79 H HA -0.085 4.471 4.556 -0.000 0.000 0.301 79 H C 2.167 177.592 175.328 0.162 0.000 1.081 79 H CA 1.690 57.792 56.048 0.090 0.000 1.334 79 H CB 0.007 29.815 29.762 0.078 0.000 1.385 79 H HN 0.395 nan 8.280 nan 0.000 0.504 80 I N -1.224 119.503 120.570 0.262 0.000 2.617 80 I HA -0.063 4.107 4.170 -0.000 0.000 0.256 80 I C 1.368 177.618 176.117 0.222 0.000 1.167 80 I CA 0.982 62.416 61.300 0.224 0.000 1.469 80 I CB -0.013 38.098 38.000 0.184 0.000 1.098 80 I HN 0.082 nan 8.210 nan 0.000 0.436 81 E N 1.806 122.108 120.200 0.171 0.000 2.358 81 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 81 E C 1.869 178.517 176.600 0.080 0.000 1.010 81 E CA 0.582 57.051 56.400 0.115 0.000 0.856 81 E CB -0.147 29.603 29.700 0.084 0.000 0.795 81 E HN 0.596 nan 8.360 nan 0.000 0.504 82 K N -0.074 120.374 120.400 0.081 0.000 2.209 82 K HA -0.128 4.192 4.320 -0.000 0.000 0.204 82 K C 0.906 177.387 176.600 -0.198 0.000 1.048 82 K CA 0.883 57.133 56.287 -0.061 0.000 0.940 82 K CB 0.018 32.471 32.500 -0.078 0.000 0.729 82 K HN 0.099 nan 8.250 nan 0.000 0.451 83 Y N 1.155 121.479 120.300 0.041 0.000 2.461 83 Y HA 0.102 4.652 4.550 -0.000 0.000 0.277 83 Y C -0.273 175.641 175.900 0.024 0.000 1.182 83 Y CA 0.185 58.297 58.100 0.019 0.000 1.276 83 Y CB 0.264 38.722 38.460 -0.005 0.000 1.087 83 Y HN 0.124 nan 8.280 nan 0.000 0.519 84 E N -0.787 119.476 120.200 0.105 0.000 2.440 84 E HA -0.195 4.155 4.350 -0.000 0.000 0.246 84 E C -0.666 175.992 176.600 0.097 0.000 1.165 84 E CA 0.126 56.575 56.400 0.081 0.000 0.726 84 E CB -1.662 28.073 29.700 0.058 0.000 1.271 84 E HN 0.047 nan 8.360 nan 0.000 0.397 85 V N 1.952 121.932 119.914 0.110 0.000 2.470 85 V HA 0.143 4.263 4.120 -0.000 0.000 0.276 85 V C -1.173 174.946 176.094 0.042 0.000 1.040 85 V CA -0.888 61.459 62.300 0.079 0.000 1.008 85 V CB 0.461 32.326 31.823 0.069 0.000 0.990 85 V HN 0.103 nan 8.190 nan 0.000 0.477 86 P HA 0.218 nan 4.420 nan 0.000 0.276 86 P C -0.888 176.363 177.300 -0.082 0.000 1.230 86 P CA -0.038 63.051 63.100 -0.017 0.000 0.776 86 P CB 1.345 33.040 31.700 -0.007 0.000 0.888 87 V N 5.191 125.069 119.914 -0.059 0.000 2.444 87 V HA 0.335 4.455 4.120 -0.000 0.000 0.294 87 V C 0.366 176.410 176.094 -0.083 0.000 1.022 87 V CA -0.646 61.607 62.300 -0.079 0.000 0.850 87 V CB 1.606 33.415 31.823 -0.023 0.000 0.992 87 V HN 0.410 nan 8.190 nan 0.000 0.426 88 L N 5.667 126.815 121.223 -0.125 0.000 2.296 88 L HA 0.553 4.893 4.340 -0.000 0.000 0.286 88 L C -0.537 176.295 176.870 -0.064 0.000 1.023 88 L CA -0.538 54.247 54.840 -0.091 0.000 0.812 88 L CB 1.723 43.700 42.059 -0.136 0.000 1.223 88 L HN 0.441 nan 8.230 nan 0.000 0.421 89 L N 3.980 125.186 121.223 -0.028 0.000 2.282 89 L HA 0.445 4.785 4.340 -0.000 0.000 0.287 89 L C -0.681 176.185 176.870 -0.006 0.000 1.075 89 L CA 0.122 54.950 54.840 -0.021 0.000 0.839 89 L CB 0.516 42.572 42.059 -0.006 0.000 1.219 89 L HN 0.599 nan 8.230 nan 0.000 0.434 90 D N 2.500 122.894 120.400 -0.011 0.000 2.725 90 D HA 0.433 5.073 4.640 -0.000 0.000 0.292 90 D C -1.141 175.161 176.300 0.004 0.000 1.288 90 D CA -0.435 53.571 54.000 0.011 0.000 0.784 90 D CB 1.703 42.527 40.800 0.040 0.000 1.308 90 D HN 0.135 nan 8.370 nan 0.000 0.429 91 I N 1.075 121.659 120.570 0.022 0.000 2.359 91 I HA 0.344 4.514 4.170 -0.000 0.000 0.294 91 I C 0.027 176.181 176.117 0.060 0.000 0.987 91 I CA -0.987 60.329 61.300 0.026 0.000 1.225 91 I CB 1.840 39.859 38.000 0.032 0.000 1.366 91 I HN 0.075 nan 8.210 nan 0.000 0.466 92 V N 6.998 126.955 119.914 0.072 0.000 2.432 92 V HA 0.111 4.231 4.120 -0.000 0.000 0.271 92 V C 0.957 177.173 176.094 0.204 0.000 1.046 92 V CA -0.148 62.232 62.300 0.134 0.000 0.945 92 V CB 1.014 32.923 31.823 0.144 0.000 0.992 92 V HN 0.739 nan 8.190 nan 0.000 0.471 93 E N 3.151 123.440 120.200 0.150 0.000 2.216 93 E HA 0.136 4.486 4.350 -0.000 0.000 0.192 93 E C 0.410 177.045 176.600 0.058 0.000 0.973 93 E CA 0.346 56.814 56.400 0.114 0.000 0.851 93 E CB 0.561 30.300 29.700 0.066 0.000 0.804 93 E HN 0.524 nan 8.360 nan 0.000 0.477 94 K N -0.260 120.171 120.400 0.052 0.000 2.587 94 K HA 0.432 4.752 4.320 -0.000 0.000 0.276 94 K C -1.835 174.776 176.600 0.018 0.000 0.956 94 K CA -0.254 56.014 56.287 -0.032 0.000 0.857 94 K CB 1.527 34.013 32.500 -0.025 0.000 1.431 94 K HN -0.166 nan 8.250 nan 0.000 0.420 95 I N 2.589 123.143 120.570 -0.026 0.000 2.466 95 I HA 0.261 4.431 4.170 -0.000 0.000 0.279 95 I C -0.603 175.564 176.117 0.083 0.000 1.033 95 I CA -0.587 60.741 61.300 0.048 0.000 1.123 95 I CB 1.709 39.712 38.000 0.005 0.000 1.237 95 I HN 0.533 nan 8.210 nan 0.000 0.460 96 E N 5.900 126.177 120.200 0.129 0.000 2.227 96 E HA 0.151 4.501 4.350 -0.000 0.000 0.282 96 E C -0.504 176.207 176.600 0.185 0.000 1.015 96 E CA -0.592 55.876 56.400 0.113 0.000 0.823 96 E CB 0.995 30.734 29.700 0.065 0.000 1.081 96 E HN 0.412 nan 8.360 nan 0.000 0.396 97 N N 4.682 123.462 118.700 0.133 0.000 2.469 97 N HA 0.116 4.856 4.740 -0.000 0.000 0.239 97 N C -0.741 174.723 175.510 -0.077 0.000 1.053 97 N CA -0.142 52.926 53.050 0.030 0.000 0.937 97 N CB 0.535 39.077 38.487 0.090 0.000 1.163 97 N HN 0.522 nan 8.380 nan 0.000 0.509 101 E N -1.009 119.056 120.200 -0.224 0.000 2.432 101 E HA 0.379 4.729 4.350 -0.000 0.000 0.279 101 E C -1.430 174.956 176.600 -0.357 0.000 1.099 101 E CA -0.889 55.380 56.400 -0.218 0.000 0.859 101 E CB 0.628 30.314 29.700 -0.023 0.000 1.402 101 E HN -0.025 nan 8.360 nan 0.000 0.451 102 F N 0.293 120.299 119.950 0.093 0.000 2.425 102 F HA 0.541 5.068 4.527 -0.000 0.000 0.331 102 F C -0.130 175.726 175.800 0.094 0.000 1.085 102 F CA -0.805 57.243 58.000 0.080 0.000 1.028 102 F CB 2.082 41.131 39.000 0.082 0.000 1.177 102 F HN 0.211 nan 8.300 nan 0.000 0.487 103 V N 3.443 123.515 119.914 0.264 0.000 2.409 103 V HA 0.415 4.534 4.120 -0.000 0.000 0.291 103 V C -0.647 175.563 176.094 0.193 0.000 1.020 103 V CA -0.815 61.598 62.300 0.188 0.000 0.848 103 V CB 1.591 33.476 31.823 0.105 0.000 0.990 103 V HN 0.495 nan 8.190 nan 0.000 0.430 104 V N 5.839 125.880 119.914 0.212 0.000 2.347 104 V HA 0.401 4.520 4.120 -0.000 0.000 0.280 104 V C 0.097 176.301 176.094 0.182 0.000 1.021 104 V CA -0.794 61.623 62.300 0.195 0.000 0.847 104 V CB 1.408 33.356 31.823 0.210 0.000 0.990 104 V HN 0.812 nan 8.190 nan 0.000 0.444 105 K N 3.386 123.862 120.400 0.126 0.000 2.213 105 K HA 0.586 4.906 4.320 -0.000 0.000 0.270 105 K C 0.230 176.897 176.600 0.112 0.000 1.002 105 K CA -0.440 55.901 56.287 0.090 0.000 0.868 105 K CB 1.710 34.240 32.500 0.049 0.000 1.093 105 K HN 0.809 nan 8.250 nan 0.000 0.454 106 T N -1.570 113.056 114.554 0.119 0.000 2.948 106 T HA 0.234 4.584 4.350 -0.000 0.000 0.285 106 T C 1.058 175.806 174.700 0.081 0.000 1.019 106 T CA -0.863 61.312 62.100 0.125 0.000 1.013 106 T CB 1.802 70.785 68.868 0.191 0.000 1.117 106 T HN 0.609 nan 8.240 nan 0.000 0.533 107 K N -0.093 120.351 120.400 0.073 0.000 2.062 107 K HA 0.062 4.381 4.320 -0.000 0.000 0.205 107 K C 1.881 178.509 176.600 0.046 0.000 1.051 107 K CA 0.797 57.115 56.287 0.051 0.000 0.941 107 K CB 0.073 32.599 32.500 0.045 0.000 0.719 107 K HN 0.618 nan 8.250 nan 0.000 0.440 108 R N -1.149 119.387 120.500 0.059 0.000 2.487 108 R HA 0.129 4.469 4.340 -0.000 0.000 0.272 108 R C 0.755 177.098 176.300 0.072 0.000 0.928 108 R CA -0.022 56.111 56.100 0.054 0.000 1.077 108 R CB 0.603 30.931 30.300 0.047 0.000 1.265 108 R HN -0.130 nan 8.270 nan 0.000 0.537 109 K N 0.500 120.968 120.400 0.114 0.000 2.399 109 K HA 0.270 4.589 4.320 -0.000 0.000 0.204 109 K C 0.302 176.955 176.600 0.089 0.000 1.023 109 K CA 0.385 56.777 56.287 0.175 0.000 1.127 109 K CB 1.311 33.996 32.500 0.308 0.000 0.856 109 K HN 0.321 nan 8.250 nan 0.000 0.514 110 G N 0.782 109.569 108.800 -0.022 0.000 2.660 110 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.215 110 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.215 110 G C -1.172 173.531 174.900 -0.328 0.000 1.345 110 G CA -0.792 44.190 45.100 -0.197 0.000 0.877 110 G HN 0.162 nan 8.290 nan 0.000 0.549 111 E N -0.900 119.009 120.200 -0.486 0.000 2.221 111 E HA 0.723 5.072 4.350 -0.000 0.000 0.268 111 E C -1.137 175.037 176.600 -0.709 0.000 0.933 111 E CA -0.572 55.605 56.400 -0.371 0.000 0.809 111 E CB 1.793 31.409 29.700 -0.140 0.000 1.190 111 E HN 0.342 nan 8.360 nan 0.000 0.406 112 F N 0.358 120.381 119.950 0.121 0.000 2.599 112 F HA 0.434 4.961 4.527 -0.000 0.000 0.311 112 F C 0.128 176.047 175.800 0.197 0.000 1.076 112 F CA -1.015 57.099 58.000 0.189 0.000 0.937 112 F CB 1.718 40.850 39.000 0.220 0.000 1.282 112 F HN 0.068 nan 8.300 nan 0.000 0.460 113 K N 1.196 121.839 120.400 0.405 0.000 2.156 113 K HA 0.934 5.254 4.320 -0.000 0.000 0.250 113 K C -1.091 175.734 176.600 0.375 0.000 0.955 113 K CA -0.990 55.479 56.287 0.303 0.000 0.855 113 K CB 2.117 34.729 32.500 0.187 0.000 1.101 113 K HN 0.727 nan 8.250 nan 0.000 0.434 114 A N 1.105 124.132 122.820 0.344 0.000 2.574 114 A HA 0.267 4.587 4.320 -0.000 0.000 0.297 114 A C -0.627 177.196 177.584 0.399 0.000 1.062 114 A CA -0.668 51.594 52.037 0.374 0.000 0.686 114 A CB 1.208 20.424 19.000 0.360 0.000 1.285 114 A HN 0.738 nan 8.150 nan 0.000 0.403 115 D N 0.486 121.104 120.400 0.363 0.000 2.289 115 D HA 0.083 4.723 4.640 -0.000 0.000 0.207 115 D C 0.769 177.432 176.300 0.606 0.000 0.966 115 D CA 1.963 56.200 54.000 0.396 0.000 0.868 115 D CB 0.368 41.345 40.800 0.296 0.000 0.943 115 D HN 0.725 nan 8.370 nan 0.000 0.514 116 S N -1.003 114.991 115.700 0.490 0.000 2.596 116 S HA 0.626 5.096 4.470 -0.000 0.000 0.270 116 S C -0.928 173.746 174.600 0.123 0.000 1.155 116 S CA -0.849 57.565 58.200 0.357 0.000 0.827 116 S CB 2.590 66.043 63.200 0.420 0.000 1.130 116 S HN -0.186 nan 8.310 nan 0.000 0.467 117 V N 1.464 121.317 119.914 -0.101 0.000 2.789 117 V HA 0.588 4.708 4.120 -0.000 0.000 0.311 117 V C -0.980 175.116 176.094 0.002 0.000 1.073 117 V CA -0.661 61.563 62.300 -0.128 0.000 0.921 117 V CB 1.736 33.328 31.823 -0.386 0.000 1.009 117 V HN 0.933 nan 8.190 nan 0.000 0.426 118 I N 4.706 125.291 120.570 0.026 0.000 2.418 118 I HA 0.444 4.614 4.170 -0.000 0.000 0.287 118 I C -0.804 175.304 176.117 -0.016 0.000 1.008 118 I CA -0.450 60.884 61.300 0.058 0.000 1.104 118 I CB 1.769 39.804 38.000 0.058 0.000 1.264 118 I HN 0.336 nan 8.210 nan 0.000 0.438 119 L N 6.077 127.288 121.223 -0.021 0.000 2.257 119 L HA 0.510 4.850 4.340 -0.000 0.000 0.290 119 L C 0.748 177.574 176.870 -0.073 0.000 1.044 119 L CA -0.254 54.548 54.840 -0.062 0.000 0.810 119 L CB 1.129 43.161 42.059 -0.044 0.000 1.193 119 L HN 0.779 nan 8.230 nan 0.000 0.425 120 G N 3.941 112.676 108.800 -0.108 0.000 4.975 120 G HA2 0.320 4.280 3.960 -0.000 0.000 0.312 120 G HA3 0.320 4.280 3.960 -0.000 0.000 0.312 120 G C 0.743 175.561 174.900 -0.137 0.000 1.425 120 G CA -0.241 44.797 45.100 -0.103 0.000 1.076 120 G HN 0.785 nan 8.290 nan 0.000 0.586 121 I N -1.835 118.634 120.570 -0.169 0.000 3.793 121 I HA 0.421 4.591 4.170 -0.000 0.000 0.315 121 I C 1.181 177.204 176.117 -0.157 0.000 1.275 121 I CA 0.198 61.364 61.300 -0.223 0.000 1.214 121 I CB -0.168 37.586 38.000 -0.411 0.000 1.018 121 I HN 0.342 nan 8.210 nan 0.000 0.439 122 G N 2.007 110.747 108.800 -0.099 0.000 2.641 122 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.254 122 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.254 122 G C -0.231 174.643 174.900 -0.044 0.000 1.315 122 G CA 0.523 45.588 45.100 -0.058 0.000 0.907 122 G HN 1.069 nan 8.290 nan 0.000 0.572 123 V N -3.831 116.080 119.914 -0.004 0.000 3.130 123 V HA 0.921 5.041 4.120 -0.000 0.000 0.310 123 V C -0.543 175.631 176.094 0.134 0.000 1.158 123 V CA -1.316 61.015 62.300 0.052 0.000 1.029 123 V CB 2.174 34.067 31.823 0.117 0.000 1.057 123 V HN 0.933 nan 8.190 nan 0.000 0.436 124 K N 1.775 122.266 120.400 0.151 0.000 2.206 124 K HA 0.486 4.806 4.320 -0.000 0.000 0.264 124 K C -0.404 176.286 176.600 0.151 0.000 0.967 124 K CA -0.589 55.770 56.287 0.120 0.000 0.844 124 K CB 2.300 34.817 32.500 0.028 0.000 1.099 124 K HN 0.863 nan 8.250 nan 0.000 0.441 125 R N 2.598 123.123 120.500 0.042 0.000 2.489 125 R HA 0.037 4.377 4.340 -0.000 0.000 0.287 125 R C -0.249 175.870 176.300 -0.302 0.000 1.053 125 R CA 0.005 55.878 56.100 -0.379 0.000 1.036 125 R CB 0.515 30.584 30.300 -0.384 0.000 0.966 125 R HN 0.464 nan 8.270 nan 0.000 0.432 126 R N 3.435 123.718 120.500 -0.362 0.000 2.543 126 R HA 0.082 4.422 4.340 -0.000 0.000 0.277 126 R C -0.236 175.962 176.300 -0.169 0.000 1.074 126 R CA 0.098 56.087 56.100 -0.185 0.000 1.076 126 R CB 0.757 30.978 30.300 -0.132 0.000 0.993 126 R HN 0.472 nan 8.270 nan 0.000 0.459 127 K N 2.579 122.919 120.400 -0.100 0.000 2.201 127 K HA 0.086 4.406 4.320 -0.000 0.000 0.278 127 K C 0.497 177.083 176.600 -0.024 0.000 1.027 127 K CA -0.456 55.789 56.287 -0.071 0.000 0.909 127 K CB 1.507 33.974 32.500 -0.056 0.000 1.062 127 K HN 0.282 nan 8.250 nan 0.000 0.465 128 L N 2.250 123.478 121.223 0.009 0.000 2.116 128 L HA 0.181 4.521 4.340 -0.000 0.000 0.200 128 L C 0.934 177.821 176.870 0.028 0.000 1.084 128 L CA 2.029 56.888 54.840 0.032 0.000 0.766 128 L CB -0.391 41.707 42.059 0.065 0.000 0.930 128 L HN 1.010 nan 8.230 nan 0.000 0.453 129 G N 0.265 109.089 108.800 0.039 0.000 2.212 129 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.255 129 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.255 129 G C 0.161 175.081 174.900 0.033 0.000 1.062 129 G CA 0.305 45.424 45.100 0.031 0.000 0.815 129 G HN 0.844 nan 8.290 nan 0.000 0.497 130 V N -2.627 117.313 119.914 0.042 0.000 2.785 130 V HA 0.777 4.897 4.120 -0.000 0.000 0.300 130 V C -1.441 174.680 176.094 0.044 0.000 1.062 130 V CA -2.664 59.658 62.300 0.036 0.000 1.029 130 V CB 1.254 33.096 31.823 0.031 0.000 1.024 130 V HN 0.069 nan 8.190 nan 0.000 0.477 131 P HA 0.288 nan 4.420 nan 0.000 0.262 131 P C 0.983 178.332 177.300 0.081 0.000 1.182 131 P CA 1.861 64.991 63.100 0.050 0.000 0.761 131 P CB 0.612 32.335 31.700 0.038 0.000 0.795 132 G N 2.507 111.373 108.800 0.110 0.000 2.234 132 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.235 132 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.235 132 G C 1.170 176.208 174.900 0.230 0.000 0.997 132 G CA 0.393 45.624 45.100 0.218 0.000 0.623 132 G HN 0.546 nan 8.290 nan 0.000 0.514 133 E N 0.697 120.977 120.200 0.133 0.000 2.051 133 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 133 E C 2.571 179.239 176.600 0.113 0.000 0.991 133 E CA 1.824 58.297 56.400 0.121 0.000 0.799 133 E CB -0.225 29.538 29.700 0.104 0.000 0.748 133 E HN 0.796 nan 8.360 nan 0.000 0.449 134 Q N -0.244 119.599 119.800 0.071 0.000 2.172 134 Q HA -0.145 4.195 4.340 -0.000 0.000 0.200 134 Q C 1.740 177.725 176.000 -0.024 0.000 0.964 134 Q CA 1.212 57.037 55.803 0.037 0.000 0.855 134 Q CB -0.095 28.652 28.738 0.016 0.000 0.918 134 Q HN 0.148 nan 8.270 nan 0.000 0.444 135 E N 0.851 121.006 120.200 -0.074 0.000 2.106 135 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 135 E C 0.745 177.061 176.600 -0.472 0.000 0.984 135 E CA 1.032 57.265 56.400 -0.278 0.000 0.806 135 E CB -0.073 29.414 29.700 -0.354 0.000 0.750 135 E HN 0.393 nan 8.360 nan 0.000 0.458 136 F N 0.289 120.236 119.950 -0.004 0.000 2.645 136 F HA 0.370 4.897 4.527 -0.000 0.000 0.300 136 F C 0.553 176.340 175.800 -0.022 0.000 1.115 136 F CA -0.470 57.521 58.000 -0.014 0.000 1.355 136 F CB -0.247 38.738 39.000 -0.024 0.000 1.026 136 F HN -0.165 nan 8.300 nan 0.000 0.536 137 A N 0.177 123.035 122.820 0.063 0.000 2.546 137 A HA 0.377 4.697 4.320 -0.000 0.000 0.243 137 A C 1.651 179.262 177.584 0.045 0.000 1.063 137 A CA 0.762 52.837 52.037 0.063 0.000 0.757 137 A CB -0.675 18.365 19.000 0.067 0.000 0.991 137 A HN 0.974 nan 8.150 nan 0.000 0.503 138 G N 2.194 111.018 108.800 0.040 0.000 2.175 138 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.265 138 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.265 138 G C 0.571 175.503 174.900 0.053 0.000 0.979 138 G CA 0.853 45.974 45.100 0.035 0.000 0.663 138 G HN 0.932 nan 8.290 nan 0.000 0.533 139 R N -0.860 119.698 120.500 0.095 0.000 2.698 139 R HA 0.472 4.812 4.340 -0.000 0.000 0.422 139 R C 1.367 177.769 176.300 0.171 0.000 1.073 139 R CA 0.435 56.625 56.100 0.151 0.000 1.054 139 R CB 0.655 31.089 30.300 0.223 0.000 1.373 139 R HN 1.049 nan 8.270 nan 0.000 0.593 140 G N 0.586 109.451 108.800 0.107 0.000 2.367 140 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.181 140 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.181 140 G C 0.034 174.873 174.900 -0.100 0.000 1.000 140 G CA -0.720 44.430 45.100 0.083 0.000 0.693 140 G HN 0.157 nan 8.290 nan 0.000 0.480 141 I N 1.899 122.383 120.570 -0.143 0.000 2.392 141 I HA 0.646 4.816 4.170 -0.000 0.000 0.295 141 I C 0.122 175.934 176.117 -0.507 0.000 0.985 141 I CA -0.676 60.415 61.300 -0.347 0.000 1.221 141 I CB 1.892 39.747 38.000 -0.242 0.000 1.366 141 I HN 0.133 nan 8.210 nan 0.000 0.467 142 S N 4.133 119.340 115.700 -0.823 0.000 2.549 142 S HA 0.500 4.969 4.470 -0.000 0.000 0.280 142 S C -0.569 173.586 174.600 -0.741 0.000 1.109 142 S CA -0.406 57.344 58.200 -0.750 0.000 0.905 142 S CB 1.003 63.593 63.200 -1.015 0.000 1.081 142 S HN 0.456 nan 8.310 nan 0.000 0.477 143 Y N 1.232 121.483 120.300 -0.082 0.000 2.531 143 Y HA 0.430 4.980 4.550 -0.000 0.000 0.249 143 Y C 0.649 176.627 175.900 0.129 0.000 1.168 143 Y CA -0.519 57.596 58.100 0.025 0.000 1.226 143 Y CB 0.815 39.296 38.460 0.035 0.000 1.177 143 Y HN 0.592 nan 8.280 nan 0.000 0.527 144 C N -0.013 119.427 119.300 0.234 0.000 2.919 144 C HA 0.386 4.846 4.460 -0.000 0.000 0.337 144 C C 1.371 176.552 174.990 0.318 0.000 1.039 144 C CA -0.343 58.830 59.018 0.258 0.000 1.373 144 C CB -0.686 27.173 27.740 0.198 0.000 1.843 144 C HN 0.466 nan 8.230 nan 0.000 0.493 145 S N 2.005 117.891 115.700 0.311 0.000 2.359 145 S HA -0.181 4.289 4.470 -0.000 0.000 0.224 145 S C 2.049 176.688 174.600 0.064 0.000 1.035 145 S CA 2.034 60.308 58.200 0.123 0.000 1.018 145 S CB -0.186 62.959 63.200 -0.092 0.000 0.876 145 S HN 1.138 nan 8.310 nan 0.000 0.448 146 V N 0.704 120.665 119.914 0.078 0.000 2.407 146 V HA -0.100 4.020 4.120 -0.000 0.000 0.248 146 V C 2.285 178.427 176.094 0.080 0.000 1.055 146 V CA 1.584 63.928 62.300 0.072 0.000 1.049 146 V CB -1.494 30.383 31.823 0.090 0.000 0.662 146 V HN 0.422 nan 8.190 nan 0.000 0.455 147 A N 0.323 123.205 122.820 0.105 0.000 1.872 147 A HA -0.121 4.199 4.320 -0.000 0.000 0.214 147 A C 1.913 179.565 177.584 0.114 0.000 1.187 147 A CA 1.801 53.897 52.037 0.098 0.000 0.614 147 A CB -0.584 18.477 19.000 0.102 0.000 0.826 147 A HN 0.583 nan 8.150 nan 0.000 0.442 148 D N -0.762 119.765 120.400 0.211 0.000 2.379 148 D HA 0.305 4.945 4.640 -0.000 0.000 0.208 148 D C 1.934 178.427 176.300 0.322 0.000 1.065 148 D CA 0.788 54.968 54.000 0.299 0.000 0.848 148 D CB 0.045 41.093 40.800 0.414 0.000 0.949 148 D HN 0.360 nan 8.370 nan 0.000 0.509 149 A N 2.074 124.944 122.820 0.083 0.000 1.917 149 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 149 A C -0.282 177.005 177.584 -0.495 0.000 1.182 149 A CA 1.362 53.304 52.037 -0.159 0.000 0.633 149 A CB -1.463 17.417 19.000 -0.201 0.000 0.819 149 A HN 0.162 nan 8.150 nan 0.000 0.448 150 P HA -0.098 nan 4.420 nan 0.000 0.221 150 P C 0.942 178.008 177.300 -0.391 0.000 1.145 150 P CA 0.784 63.305 63.100 -0.965 0.000 0.795 150 P CB -0.102 31.341 31.700 -0.428 0.000 0.775 151 L N -3.386 117.736 121.223 -0.168 0.000 2.591 151 L HA 0.090 4.430 4.340 -0.000 0.000 0.228 151 L C 0.752 177.358 176.870 -0.441 0.000 1.133 151 L CA 0.434 55.140 54.840 -0.223 0.000 0.880 151 L CB -0.395 41.543 42.059 -0.201 0.000 1.033 151 L HN -0.077 nan 8.230 nan 0.000 0.450 152 F N -0.094 119.822 119.950 -0.057 0.000 2.791 152 F HA 0.234 4.761 4.527 -0.000 0.000 0.308 152 F C 1.036 176.865 175.800 0.048 0.000 1.138 152 F CA -0.718 57.297 58.000 0.025 0.000 1.294 152 F CB 0.146 39.201 39.000 0.091 0.000 0.975 152 F HN -0.159 nan 8.300 nan 0.000 0.512 153 K N 1.392 121.864 120.400 0.120 0.000 2.451 153 K HA -0.035 4.285 4.320 -0.000 0.000 0.280 153 K C 0.599 177.267 176.600 0.114 0.000 1.020 153 K CA 0.441 56.843 56.287 0.192 0.000 1.008 153 K CB 0.152 32.770 32.500 0.196 0.000 0.917 153 K HN 0.265 nan 8.250 nan 0.000 0.478 154 N N 1.936 120.703 118.700 0.111 0.000 2.741 154 N HA -0.198 4.542 4.740 -0.000 0.000 0.250 154 N C -0.991 174.566 175.510 0.078 0.000 1.115 154 N CA 1.124 54.216 53.050 0.071 0.000 0.724 154 N CB -0.818 37.696 38.487 0.045 0.000 1.090 154 N HN 0.629 nan 8.380 nan 0.000 0.558 155 R N -0.813 119.762 120.500 0.124 0.000 2.939 155 R HA 0.735 5.075 4.340 -0.000 0.000 0.254 155 R C -0.201 176.191 176.300 0.154 0.000 1.123 155 R CA -0.826 55.366 56.100 0.153 0.000 1.020 155 R CB 1.432 31.871 30.300 0.232 0.000 1.206 155 R HN -0.118 nan 8.270 nan 0.000 0.491 156 V N 2.080 122.088 119.914 0.155 0.000 2.435 156 V HA 0.482 4.602 4.120 -0.000 0.000 0.290 156 V C -0.257 175.929 176.094 0.154 0.000 1.030 156 V CA -0.533 61.839 62.300 0.120 0.000 0.881 156 V CB 1.502 33.402 31.823 0.127 0.000 0.983 156 V HN 0.590 nan 8.190 nan 0.000 0.445 157 V N 1.764 121.741 119.914 0.106 0.000 3.040 157 V HA 1.060 5.180 4.120 -0.000 0.000 0.312 157 V C -0.298 175.892 176.094 0.161 0.000 1.115 157 V CA -0.925 61.436 62.300 0.101 0.000 0.998 157 V CB 1.950 33.769 31.823 -0.007 0.000 1.042 157 V HN 1.099 nan 8.190 nan 0.000 0.433 158 A N 1.841 124.763 122.820 0.171 0.000 2.365 158 A HA 0.905 5.225 4.320 -0.000 0.000 0.318 158 A C -0.850 176.826 177.584 0.152 0.000 1.091 158 A CA -0.734 51.422 52.037 0.198 0.000 0.763 158 A CB 1.865 20.958 19.000 0.155 0.000 1.248 158 A HN 1.387 nan 8.150 nan 0.000 0.442 159 V N 3.338 123.331 119.914 0.131 0.000 2.448 159 V HA 0.405 4.525 4.120 -0.000 0.000 0.295 159 V C -0.412 175.749 176.094 0.113 0.000 1.025 159 V CA -0.201 62.164 62.300 0.108 0.000 0.859 159 V CB 1.372 33.214 31.823 0.032 0.000 0.988 159 V HN 0.727 nan 8.190 nan 0.000 0.431 160 I N 4.386 125.018 120.570 0.103 0.000 2.339 160 I HA 0.848 5.018 4.170 -0.000 0.000 0.290 160 I C 0.626 176.809 176.117 0.111 0.000 0.994 160 I CA -0.013 61.353 61.300 0.112 0.000 1.191 160 I CB 1.488 39.540 38.000 0.086 0.000 1.343 160 I HN 0.851 nan 8.210 nan 0.000 0.458 161 G N 3.407 112.293 108.800 0.145 0.000 2.361 161 G HA2 0.335 4.294 3.960 -0.000 0.000 0.305 161 G HA3 0.335 4.294 3.960 -0.000 0.000 0.305 161 G C -0.247 174.629 174.900 -0.041 0.000 1.367 161 G CA -0.148 45.013 45.100 0.102 0.000 0.951 161 G HN 0.750 nan 8.290 nan 0.000 0.615 162 G N -1.151 107.477 108.800 -0.287 0.000 3.738 162 G HA2 0.644 4.604 3.960 -0.000 0.000 0.241 162 G HA3 0.644 4.604 3.960 -0.000 0.000 0.241 162 G C 0.642 175.393 174.900 -0.248 0.000 1.068 162 G CA 1.251 45.980 45.100 -0.618 0.000 0.899 162 G HN 1.399 nan 8.290 nan 0.000 0.519 163 G N 0.113 108.845 108.800 -0.114 0.000 2.606 163 G HA2 0.402 4.362 3.960 -0.000 0.000 0.262 163 G HA3 0.402 4.362 3.960 -0.000 0.000 0.262 163 G C 0.370 175.268 174.900 -0.004 0.000 1.394 163 G CA -0.008 45.084 45.100 -0.014 0.000 1.044 163 G HN -0.093 nan 8.290 nan 0.000 0.553 164 D N -0.216 120.232 120.400 0.081 0.000 2.123 164 D HA -0.157 4.483 4.640 -0.000 0.000 0.196 164 D C 2.871 179.150 176.300 -0.035 0.000 0.992 164 D CA 1.902 55.973 54.000 0.118 0.000 0.833 164 D CB -0.303 40.653 40.800 0.260 0.000 0.954 164 D HN 0.341 nan 8.370 nan 0.000 0.455 165 S N 0.592 116.305 115.700 0.022 0.000 2.382 165 S HA -0.069 4.400 4.470 -0.000 0.000 0.228 165 S C 2.158 176.737 174.600 -0.034 0.000 1.027 165 S CA 1.244 59.454 58.200 0.017 0.000 0.991 165 S CB -0.271 63.002 63.200 0.121 0.000 0.823 165 S HN 0.236 nan 8.310 nan 0.000 0.469 166 A N 2.000 124.791 122.820 -0.049 0.000 1.898 166 A HA 0.180 4.500 4.320 -0.000 0.000 0.216 166 A C 2.330 179.807 177.584 -0.178 0.000 1.181 166 A CA 1.181 53.166 52.037 -0.087 0.000 0.620 166 A CB -0.678 18.268 19.000 -0.090 0.000 0.819 166 A HN 0.479 nan 8.150 nan 0.000 0.442 167 L N -0.347 120.729 121.223 -0.246 0.000 2.056 167 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 167 L C 2.457 179.155 176.870 -0.286 0.000 1.078 167 L CA 2.283 56.941 54.840 -0.304 0.000 0.749 167 L CB -1.274 40.616 42.059 -0.281 0.000 0.901 167 L HN 0.642 nan 8.230 nan 0.000 0.433 168 E N -0.474 119.506 120.200 -0.365 0.000 2.150 168 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 168 E C 2.127 178.601 176.600 -0.209 0.000 0.985 168 E CA 0.916 57.092 56.400 -0.373 0.000 0.814 168 E CB -0.028 29.397 29.700 -0.458 0.000 0.752 168 E HN 0.451 nan 8.360 nan 0.000 0.466 169 G N 0.822 109.524 108.800 -0.164 0.000 2.421 169 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.216 169 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.216 169 G C 1.650 176.438 174.900 -0.187 0.000 1.171 169 G CA 0.913 45.924 45.100 -0.148 0.000 0.775 169 G HN 0.402 nan 8.290 nan 0.000 0.543 170 A N 0.838 123.560 122.820 -0.163 0.000 1.902 170 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 170 A C 2.161 179.678 177.584 -0.111 0.000 1.181 170 A CA 2.253 54.210 52.037 -0.133 0.000 0.623 170 A CB -0.464 18.482 19.000 -0.090 0.000 0.818 170 A HN 0.453 nan 8.150 nan 0.000 0.443 171 E N 0.280 120.410 120.200 -0.117 0.000 2.058 171 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 171 E C 1.694 178.246 176.600 -0.079 0.000 0.997 171 E CA 1.735 58.079 56.400 -0.093 0.000 0.801 171 E CB -0.382 29.250 29.700 -0.114 0.000 0.746 171 E HN 0.649 nan 8.360 nan 0.000 0.450 172 I N 0.126 120.649 120.570 -0.079 0.000 2.252 172 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 172 I C 2.324 178.466 176.117 0.043 0.000 1.102 172 I CA 0.819 62.110 61.300 -0.015 0.000 1.385 172 I CB -0.245 37.755 38.000 0.001 0.000 1.064 172 I HN 0.153 nan 8.210 nan 0.000 0.414 173 L N 0.583 121.768 121.223 -0.064 0.000 2.131 173 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 173 L C 2.759 179.627 176.870 -0.003 0.000 1.092 173 L CA 1.549 56.349 54.840 -0.066 0.000 0.759 173 L CB -0.571 41.313 42.059 -0.291 0.000 0.903 173 L HN 0.385 nan 8.230 nan 0.000 0.435 174 S N -1.951 113.721 115.700 -0.047 0.000 2.442 174 S HA -0.134 4.336 4.470 -0.000 0.000 0.236 174 S C 1.885 176.448 174.600 -0.061 0.000 1.007 174 S CA 1.312 59.480 58.200 -0.054 0.000 0.965 174 S CB -0.258 62.903 63.200 -0.065 0.000 0.773 174 S HN 0.330 nan 8.310 nan 0.000 0.504 175 S N -0.141 115.507 115.700 -0.086 0.000 2.562 175 S HA 0.267 4.737 4.470 -0.000 0.000 0.221 175 S C 0.652 175.051 174.600 -0.335 0.000 0.975 175 S CA 0.185 58.252 58.200 -0.223 0.000 0.918 175 S CB -0.228 62.778 63.200 -0.323 0.000 0.772 175 S HN 0.720 nan 8.310 nan 0.000 0.531 176 Y N 0.743 121.025 120.300 -0.029 0.000 2.673 176 Y HA 0.347 4.897 4.550 -0.000 0.000 0.278 176 Y C 1.271 177.177 175.900 0.010 0.000 1.127 176 Y CA -0.209 57.890 58.100 -0.001 0.000 1.261 176 Y CB -0.198 38.275 38.460 0.022 0.000 1.412 176 Y HN 0.005 nan 8.280 nan 0.000 0.496 177 S N 0.211 116.017 115.700 0.177 0.000 2.601 177 S HA 0.083 4.553 4.470 -0.000 0.000 0.271 177 S C 1.156 175.779 174.600 0.038 0.000 1.305 177 S CA 0.010 58.276 58.200 0.111 0.000 1.022 177 S CB 1.399 64.646 63.200 0.078 0.000 0.940 177 S HN 0.256 nan 8.310 nan 0.000 0.525 178 T N 1.657 116.230 114.554 0.033 0.000 2.821 178 T HA -0.017 4.333 4.350 -0.000 0.000 0.267 178 T C 0.678 175.349 174.700 -0.048 0.000 1.046 178 T CA 1.245 63.343 62.100 -0.003 0.000 1.139 178 T CB -0.082 68.793 68.868 0.010 0.000 0.871 178 T HN 0.499 nan 8.240 nan 0.000 0.454 179 K N 0.299 120.655 120.400 -0.073 0.000 2.542 179 K HA 0.513 4.833 4.320 -0.000 0.000 0.259 179 K C -2.255 174.219 176.600 -0.210 0.000 0.932 179 K CA -0.548 55.632 56.287 -0.180 0.000 0.820 179 K CB 2.298 34.641 32.500 -0.261 0.000 1.345 179 K HN -0.165 nan 8.250 nan 0.000 0.432 180 V N 4.018 123.778 119.914 -0.256 0.000 2.483 180 V HA 0.385 4.505 4.120 -0.000 0.000 0.297 180 V C -1.374 174.599 176.094 -0.202 0.000 1.027 180 V CA -0.801 61.394 62.300 -0.175 0.000 0.855 180 V CB 1.115 32.881 31.823 -0.094 0.000 0.995 180 V HN 0.622 nan 8.190 nan 0.000 0.424 181 Y N 4.814 125.145 120.300 0.052 0.000 2.341 181 Y HA 0.585 5.135 4.550 -0.000 0.000 0.340 181 Y C -0.061 175.905 175.900 0.110 0.000 0.997 181 Y CA -0.755 57.398 58.100 0.088 0.000 1.149 181 Y CB 1.558 40.060 38.460 0.070 0.000 1.171 181 Y HN 0.522 nan 8.280 nan 0.000 0.494 182 L N 6.128 127.545 121.223 0.323 0.000 2.277 182 L HA 0.555 4.895 4.340 -0.000 0.000 0.284 182 L C -1.043 176.019 176.870 0.320 0.000 1.028 182 L CA -0.532 54.468 54.840 0.266 0.000 0.835 182 L CB 0.026 42.227 42.059 0.236 0.000 1.215 182 L HN 0.487 nan 8.230 nan 0.000 0.425 183 I N 5.080 125.801 120.570 0.252 0.000 2.336 183 I HA 0.377 4.547 4.170 -0.000 0.000 0.292 183 I C -0.818 175.460 176.117 0.270 0.000 0.991 183 I CA -0.556 60.875 61.300 0.218 0.000 1.227 183 I CB 1.172 39.255 38.000 0.138 0.000 1.366 183 I HN 0.647 nan 8.210 nan 0.000 0.466 184 H N 5.308 124.433 119.070 0.091 0.000 2.974 184 H HA 0.359 4.915 4.556 -0.000 0.000 0.366 184 H C 0.213 175.523 175.328 -0.030 0.000 1.155 184 H CA -1.149 54.930 56.048 0.051 0.000 1.186 184 H CB 1.580 31.405 29.762 0.105 0.000 1.799 184 H HN 0.561 nan 8.280 nan 0.000 0.541 185 R N 2.365 122.585 120.500 -0.466 0.000 2.276 185 R HA 0.191 4.531 4.340 -0.000 0.000 0.203 185 R C -0.161 175.880 176.300 -0.432 0.000 1.017 185 R CA 0.128 56.009 56.100 -0.364 0.000 1.010 185 R CB 0.239 30.400 30.300 -0.230 0.000 0.900 185 R HN 0.177 nan 8.270 nan 0.000 0.469 186 R N 0.926 120.989 120.500 -0.728 0.000 2.700 186 R HA 0.089 4.429 4.340 -0.000 0.000 0.253 186 R C 0.166 176.308 176.300 -0.264 0.000 1.091 186 R CA -0.666 55.201 56.100 -0.387 0.000 1.104 186 R CB 0.362 30.495 30.300 -0.278 0.000 1.202 186 R HN -0.019 nan 8.270 nan 0.000 0.532 187 D N -0.285 120.017 120.400 -0.164 0.000 2.317 187 D HA -0.063 4.577 4.640 -0.000 0.000 0.211 187 D C -0.150 176.045 176.300 -0.175 0.000 0.966 187 D CA 0.906 54.823 54.000 -0.139 0.000 0.876 187 D CB 0.510 41.262 40.800 -0.081 0.000 0.927 187 D HN 0.594 nan 8.370 nan 0.000 0.519 188 T N -3.896 110.555 114.554 -0.171 0.000 2.841 188 T HA 0.506 4.856 4.350 -0.000 0.000 0.296 188 T C -0.420 174.176 174.700 -0.173 0.000 1.166 188 T CA -0.977 61.002 62.100 -0.203 0.000 1.007 188 T CB 0.837 69.677 68.868 -0.048 0.000 1.253 188 T HN -0.169 nan 8.240 nan 0.000 0.511 189 F N 1.474 121.430 119.950 0.010 0.000 2.377 189 F HA 0.480 5.007 4.527 -0.000 0.000 0.328 189 F C 1.813 177.595 175.800 -0.031 0.000 1.094 189 F CA -1.170 56.784 58.000 -0.076 0.000 1.093 189 F CB 1.476 40.358 39.000 -0.198 0.000 1.214 189 F HN 0.784 nan 8.300 nan 0.000 0.518 190 K N 0.801 121.292 120.400 0.151 0.000 2.404 190 K HA 0.522 4.842 4.320 -0.000 0.000 0.194 190 K C 0.505 177.156 176.600 0.085 0.000 1.023 190 K CA 0.061 56.413 56.287 0.108 0.000 1.094 190 K CB 0.108 32.669 32.500 0.102 0.000 0.841 190 K HN 0.507 nan 8.250 nan 0.000 0.523 191 A N 1.973 124.844 122.820 0.084 0.000 2.429 191 A HA 0.025 4.345 4.320 -0.000 0.000 0.242 191 A C -0.262 177.360 177.584 0.063 0.000 1.088 191 A CA -0.249 51.840 52.037 0.086 0.000 0.784 191 A CB 0.043 19.081 19.000 0.064 0.000 1.038 191 A HN 0.420 nan 8.150 nan 0.000 0.501 192 Q N 0.767 120.576 119.800 0.015 0.000 2.286 192 Q HA 0.050 4.390 4.340 -0.000 0.000 0.290 192 Q C -1.634 174.316 176.000 -0.083 0.000 1.049 192 Q CA -1.046 54.681 55.803 -0.126 0.000 0.923 192 Q CB 0.120 28.606 28.738 -0.419 0.000 1.183 192 Q HN 0.465 nan 8.270 nan 0.000 0.383 193 P HA -0.230 nan 4.420 nan 0.000 0.216 193 P C 1.045 178.343 177.300 -0.002 0.000 1.150 193 P CA 0.960 64.063 63.100 0.006 0.000 0.843 193 P CB 0.119 31.822 31.700 0.006 0.000 0.787 194 I N -1.809 118.710 120.570 -0.084 0.000 2.264 194 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 194 I C 1.801 177.943 176.117 0.041 0.000 1.111 194 I CA 1.703 62.964 61.300 -0.065 0.000 1.382 194 I CB -0.864 37.046 38.000 -0.149 0.000 1.060 194 I HN -0.087 nan 8.210 nan 0.000 0.418 195 Y N -0.037 120.255 120.300 -0.012 0.000 2.200 195 Y HA -0.117 4.433 4.550 -0.000 0.000 0.290 195 Y C 2.669 178.553 175.900 -0.027 0.000 1.137 195 Y CA 1.300 59.380 58.100 -0.033 0.000 1.163 195 Y CB -1.424 36.998 38.460 -0.063 0.000 0.988 195 Y HN 0.023 nan 8.280 nan 0.000 0.518 196 V N 0.076 120.076 119.914 0.144 0.000 2.295 196 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 196 V C 2.288 178.516 176.094 0.224 0.000 1.049 196 V CA 1.949 64.328 62.300 0.131 0.000 1.024 196 V CB -0.461 31.453 31.823 0.151 0.000 0.648 196 V HN 0.279 nan 8.190 nan 0.000 0.447 197 E N 0.207 120.502 120.200 0.158 0.000 2.110 197 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 197 E C 2.321 178.981 176.600 0.099 0.000 0.988 197 E CA 1.861 58.337 56.400 0.127 0.000 0.804 197 E CB -0.698 29.051 29.700 0.080 0.000 0.745 197 E HN 0.603 nan 8.360 nan 0.000 0.458 198 T N 1.134 115.746 114.554 0.097 0.000 2.737 198 T HA -0.071 4.279 4.350 -0.000 0.000 0.265 198 T C 2.160 176.894 174.700 0.056 0.000 1.038 198 T CA 1.166 63.308 62.100 0.069 0.000 1.144 198 T CB -0.200 68.719 68.868 0.085 0.000 0.866 198 T HN -0.028 nan 8.240 nan 0.000 0.434 199 V N 1.412 121.380 119.914 0.090 0.000 2.427 199 V HA -0.105 4.015 4.120 -0.000 0.000 0.248 199 V C 2.463 178.580 176.094 0.040 0.000 1.051 199 V CA 1.360 63.708 62.300 0.079 0.000 1.048 199 V CB -0.512 31.386 31.823 0.124 0.000 0.666 199 V HN 0.415 nan 8.190 nan 0.000 0.456 200 K N 0.327 120.771 120.400 0.073 0.000 2.160 200 K HA -0.218 4.102 4.320 -0.000 0.000 0.206 200 K C 2.075 178.571 176.600 -0.174 0.000 1.047 200 K CA 1.418 57.597 56.287 -0.179 0.000 0.930 200 K CB -0.073 32.418 32.500 -0.016 0.000 0.720 200 K HN 0.435 nan 8.250 nan 0.000 0.450 201 K N 0.573 120.927 120.400 -0.076 0.000 2.365 201 K HA -0.030 4.290 4.320 -0.000 0.000 0.199 201 K C 0.061 176.613 176.600 -0.080 0.000 1.045 201 K CA 0.489 56.735 56.287 -0.069 0.000 0.962 201 K CB 0.132 32.611 32.500 -0.035 0.000 0.759 201 K HN -0.022 nan 8.250 nan 0.000 0.469 202 K N 2.168 122.515 120.400 -0.087 0.000 2.436 202 K HA -0.006 4.314 4.320 -0.000 0.000 0.282 202 K C -1.639 174.900 176.600 -0.101 0.000 1.044 202 K CA -1.003 55.233 56.287 -0.084 0.000 1.028 202 K CB 0.404 32.858 32.500 -0.078 0.000 0.919 202 K HN 0.008 nan 8.250 nan 0.000 0.474 203 P HA -0.112 nan 4.420 nan 0.000 0.226 203 P C 0.295 177.539 177.300 -0.093 0.000 1.153 203 P CA 0.984 64.033 63.100 -0.084 0.000 0.777 203 P CB 0.301 31.962 31.700 -0.064 0.000 0.794 204 N N -0.323 118.320 118.700 -0.095 0.000 2.235 204 N HA 0.062 4.802 4.740 -0.000 0.000 0.209 204 N C -0.354 175.077 175.510 -0.132 0.000 1.122 204 N CA -0.276 52.710 53.050 -0.108 0.000 0.845 204 N CB -0.094 38.340 38.487 -0.089 0.000 1.004 204 N HN -0.062 nan 8.380 nan 0.000 0.499 205 V N 0.712 120.550 119.914 -0.126 0.000 2.459 205 V HA 0.339 4.459 4.120 -0.000 0.000 0.295 205 V C -0.337 175.684 176.094 -0.121 0.000 1.029 205 V CA -0.874 61.364 62.300 -0.104 0.000 0.874 205 V CB 1.941 33.731 31.823 -0.055 0.000 0.985 205 V HN 0.224 nan 8.190 nan 0.000 0.438 206 E N 3.928 124.103 120.200 -0.043 0.000 2.165 206 E HA 0.451 4.801 4.350 -0.000 0.000 0.266 206 E C -1.417 175.368 176.600 0.309 0.000 0.889 206 E CA -0.679 55.746 56.400 0.043 0.000 0.756 206 E CB 1.010 30.741 29.700 0.053 0.000 1.131 206 E HN 0.440 nan 8.360 nan 0.000 0.411 207 F N 3.107 123.153 119.950 0.160 0.000 2.443 207 F HA 0.192 4.719 4.527 -0.000 0.000 0.353 207 F C 0.439 176.355 175.800 0.193 0.000 1.101 207 F CA -0.893 57.253 58.000 0.244 0.000 1.226 207 F CB 1.354 40.517 39.000 0.272 0.000 1.140 207 F HN 0.201 nan 8.300 nan 0.000 0.557 208 V N 6.086 126.229 119.914 0.380 0.000 2.384 208 V HA 0.236 4.356 4.120 -0.000 0.000 0.257 208 V C 0.165 176.336 176.094 0.127 0.000 0.969 208 V CA -0.447 61.984 62.300 0.218 0.000 0.910 208 V CB 0.272 32.211 31.823 0.194 0.000 1.150 208 V HN 0.543 nan 8.190 nan 0.000 0.481 209 L N 1.757 123.012 121.223 0.053 0.000 2.479 209 L HA 0.470 4.810 4.340 -0.000 0.000 0.249 209 L C 1.147 177.974 176.870 -0.072 0.000 1.178 209 L CA -0.338 54.447 54.840 -0.092 0.000 0.811 209 L CB 0.257 42.188 42.059 -0.213 0.000 1.187 209 L HN 0.569 nan 8.230 nan 0.000 0.480 210 N N 0.028 118.649 118.700 -0.132 0.000 2.721 210 N HA -0.171 4.569 4.740 -0.000 0.000 0.249 210 N C -0.928 174.538 175.510 -0.075 0.000 1.072 210 N CA 0.822 53.807 53.050 -0.109 0.000 0.710 210 N CB -0.941 37.503 38.487 -0.073 0.000 0.993 210 N HN 0.528 nan 8.380 nan 0.000 0.547 211 S N -0.798 114.861 115.700 -0.069 0.000 2.569 211 S HA 0.761 5.231 4.470 -0.000 0.000 0.280 211 S C 0.011 174.593 174.600 -0.030 0.000 1.111 211 S CA -0.727 57.452 58.200 -0.035 0.000 0.887 211 S CB 3.208 66.405 63.200 -0.005 0.000 1.095 211 S HN 0.243 nan 8.310 nan 0.000 0.476 212 V N -0.604 119.296 119.914 -0.023 0.000 2.823 212 V HA 0.809 4.929 4.120 -0.000 0.000 0.312 212 V C -0.653 175.436 176.094 -0.008 0.000 1.072 212 V CA -0.865 61.427 62.300 -0.013 0.000 0.937 212 V CB 1.521 33.332 31.823 -0.019 0.000 1.013 212 V HN 0.560 nan 8.190 nan 0.000 0.430 213 V N 4.543 124.458 119.914 0.002 0.000 2.432 213 V HA 0.376 4.496 4.120 -0.000 0.000 0.271 213 V C 1.072 177.164 176.094 -0.004 0.000 1.046 213 V CA -0.371 61.926 62.300 -0.006 0.000 0.945 213 V CB 1.111 32.934 31.823 -0.000 0.000 0.992 213 V HN 0.974 nan 8.190 nan 0.000 0.471 214 K N 2.901 123.294 120.400 -0.010 0.000 2.262 214 K HA 0.213 4.532 4.320 -0.000 0.000 0.200 214 K C 0.584 177.185 176.600 0.001 0.000 1.049 214 K CA 0.562 56.846 56.287 -0.005 0.000 0.979 214 K CB 0.541 33.035 32.500 -0.010 0.000 0.773 214 K HN 0.809 nan 8.250 nan 0.000 0.474 215 E N -0.306 119.891 120.200 -0.004 0.000 2.380 215 E HA 0.303 4.653 4.350 -0.000 0.000 0.281 215 E C -1.526 175.067 176.600 -0.011 0.000 0.999 215 E CA -0.382 56.022 56.400 0.005 0.000 0.800 215 E CB 1.562 31.267 29.700 0.008 0.000 1.228 215 E HN -0.101 nan 8.360 nan 0.000 0.436 216 I N 3.592 124.163 120.570 0.003 0.000 2.362 216 I HA 0.388 4.557 4.170 -0.000 0.000 0.289 216 I C -0.338 175.732 176.117 -0.077 0.000 0.994 216 I CA -0.580 60.690 61.300 -0.051 0.000 1.158 216 I CB 1.405 39.391 38.000 -0.024 0.000 1.315 216 I HN 0.262 nan 8.210 nan 0.000 0.451 217 K N 4.294 124.581 120.400 -0.189 0.000 2.281 217 K HA 0.909 5.229 4.320 -0.000 0.000 0.242 217 K C -0.208 176.108 176.600 -0.473 0.000 0.971 217 K CA -0.867 55.299 56.287 -0.201 0.000 0.834 217 K CB 2.782 35.233 32.500 -0.082 0.000 1.181 217 K HN 0.778 nan 8.250 nan 0.000 0.435 218 G N 0.272 108.852 108.800 -0.367 0.000 2.430 218 G HA2 0.110 4.070 3.960 -0.000 0.000 0.300 218 G HA3 0.110 4.070 3.960 -0.000 0.000 0.300 218 G C -1.100 173.850 174.900 0.084 0.000 1.330 218 G CA -0.267 44.629 45.100 -0.340 0.000 0.813 218 G HN 0.562 nan 8.290 nan 0.000 0.487 219 D N -0.994 119.479 120.400 0.123 0.000 2.970 219 D HA 0.237 4.877 4.640 -0.000 0.000 0.236 219 D C 1.952 178.400 176.300 0.246 0.000 1.415 219 D CA 0.166 54.267 54.000 0.168 0.000 1.279 219 D CB 0.420 41.270 40.800 0.082 0.000 0.932 219 D HN 0.252 nan 8.370 nan 0.000 0.216 220 K N -0.389 120.107 120.400 0.161 0.000 2.228 220 K HA 0.117 4.437 4.320 -0.000 0.000 0.202 220 K C 0.494 177.232 176.600 0.230 0.000 1.051 220 K CA 0.527 56.904 56.287 0.151 0.000 0.960 220 K CB 0.757 33.305 32.500 0.079 0.000 0.743 220 K HN 0.241 nan 8.250 nan 0.000 0.458 221 V N -3.271 116.771 119.914 0.213 0.000 3.160 221 V HA 0.357 4.477 4.120 -0.000 0.000 0.310 221 V C 0.113 176.176 176.094 -0.050 0.000 1.181 221 V CA -1.357 61.054 62.300 0.185 0.000 1.047 221 V CB 1.700 33.578 31.823 0.093 0.000 1.068 221 V HN -0.284 nan 8.190 nan 0.000 0.441 222 V N 1.912 121.706 119.914 -0.200 0.000 2.720 222 V HA 0.125 4.244 4.120 -0.000 0.000 0.307 222 V C 1.084 177.046 176.094 -0.219 0.000 1.071 222 V CA 0.918 62.956 62.300 -0.438 0.000 1.199 222 V CB 0.331 32.002 31.823 -0.254 0.000 0.900 222 V HN 1.065 nan 8.190 nan 0.000 0.494 223 K N 2.384 122.636 120.400 -0.247 0.000 2.548 223 K HA 0.309 4.629 4.320 -0.000 0.000 0.209 223 K C 0.164 176.708 176.600 -0.093 0.000 1.420 223 K CA -0.030 56.187 56.287 -0.117 0.000 0.985 223 K CB 0.913 33.358 32.500 -0.091 0.000 1.249 223 K HN 0.718 nan 8.250 nan 0.000 0.557 224 Q N 0.508 120.226 119.800 -0.136 0.000 2.482 224 Q HA 0.371 4.711 4.340 -0.000 0.000 0.286 224 Q C -1.620 174.313 176.000 -0.112 0.000 1.007 224 Q CA -0.971 54.773 55.803 -0.100 0.000 0.801 224 Q CB 3.237 31.926 28.738 -0.080 0.000 1.455 224 Q HN -0.011 nan 8.270 nan 0.000 0.398 225 V N -1.695 118.161 119.914 -0.097 0.000 2.656 225 V HA 0.741 4.861 4.120 -0.000 0.000 0.307 225 V C -0.587 175.455 176.094 -0.086 0.000 1.051 225 V CA -0.794 61.453 62.300 -0.088 0.000 0.893 225 V CB 1.634 33.408 31.823 -0.081 0.000 0.999 225 V HN 0.501 nan 8.190 nan 0.000 0.426 226 V N 4.949 124.825 119.914 -0.062 0.000 2.394 226 V HA 0.570 4.690 4.120 -0.000 0.000 0.282 226 V C 0.051 176.115 176.094 -0.050 0.000 1.031 226 V CA -0.314 61.953 62.300 -0.054 0.000 0.881 226 V CB 1.470 33.272 31.823 -0.034 0.000 0.982 226 V HN 0.798 nan 8.190 nan 0.000 0.451 227 V N 4.362 124.240 119.914 -0.059 0.000 2.555 227 V HA 0.498 4.618 4.120 -0.000 0.000 0.302 227 V C -0.158 175.914 176.094 -0.037 0.000 1.038 227 V CA -0.671 61.599 62.300 -0.050 0.000 0.887 227 V CB 1.984 33.765 31.823 -0.071 0.000 0.991 227 V HN 0.939 nan 8.190 nan 0.000 0.434 228 E N 3.748 123.932 120.200 -0.028 0.000 2.171 228 E HA 0.266 4.616 4.350 -0.000 0.000 0.271 228 E C -0.903 175.683 176.600 -0.023 0.000 0.916 228 E CA -0.662 55.724 56.400 -0.024 0.000 0.774 228 E CB 1.363 31.050 29.700 -0.021 0.000 1.128 228 E HN 0.715 nan 8.360 nan 0.000 0.403 229 N N 5.381 124.068 118.700 -0.021 0.000 2.422 229 N HA 0.079 4.819 4.740 -0.000 0.000 0.264 229 N C 0.801 176.297 175.510 -0.024 0.000 1.063 229 N CA -0.049 52.989 53.050 -0.020 0.000 0.959 229 N CB 0.882 39.361 38.487 -0.013 0.000 1.087 229 N HN 0.649 nan 8.380 nan 0.000 0.483 230 L N 3.061 124.264 121.223 -0.032 0.000 2.465 230 L HA -0.035 4.305 4.340 -0.000 0.000 0.224 230 L C 1.972 178.824 176.870 -0.029 0.000 1.145 230 L CA 0.691 55.511 54.840 -0.034 0.000 0.834 230 L CB 0.005 42.036 42.059 -0.046 0.000 0.944 230 L HN 0.505 nan 8.230 nan 0.000 0.451 231 K N -0.193 120.191 120.400 -0.027 0.000 2.157 231 K HA -0.010 4.309 4.320 -0.000 0.000 0.207 231 K C 2.147 178.738 176.600 -0.015 0.000 1.030 231 K CA 1.506 57.781 56.287 -0.021 0.000 0.965 231 K CB -0.209 32.279 32.500 -0.021 0.000 0.877 231 K HN 0.243 nan 8.250 nan 0.000 0.460 232 T N -1.874 112.672 114.554 -0.012 0.000 3.035 232 T HA 0.055 4.405 4.350 -0.000 0.000 0.268 232 T C 1.554 176.249 174.700 -0.010 0.000 1.109 232 T CA 1.084 63.179 62.100 -0.009 0.000 1.119 232 T CB -0.015 68.850 68.868 -0.005 0.000 0.900 232 T HN 0.458 nan 8.240 nan 0.000 0.503 233 G N 1.349 110.141 108.800 -0.012 0.000 2.234 233 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.260 233 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.260 233 G C -0.076 174.817 174.900 -0.012 0.000 0.987 233 G CA 0.351 45.443 45.100 -0.012 0.000 0.625 233 G HN 0.949 nan 8.290 nan 0.000 0.532 234 E N 0.977 121.170 120.200 -0.011 0.000 2.465 234 E HA 0.259 4.609 4.350 -0.000 0.000 0.260 234 E C -0.016 176.575 176.600 -0.016 0.000 0.980 234 E CA -0.186 56.207 56.400 -0.011 0.000 0.927 234 E CB 0.105 29.799 29.700 -0.009 0.000 0.934 234 E HN 0.220 nan 8.360 nan 0.000 0.459 235 I N 5.160 125.720 120.570 -0.016 0.000 2.378 235 I HA 0.253 4.423 4.170 -0.000 0.000 0.291 235 I C -0.040 176.062 176.117 -0.026 0.000 0.992 235 I CA -0.433 60.855 61.300 -0.021 0.000 1.154 235 I CB 1.141 39.130 38.000 -0.018 0.000 1.315 235 I HN 0.569 nan 8.210 nan 0.000 0.448 236 K N 4.925 125.303 120.400 -0.037 0.000 2.477 236 K HA 0.662 4.982 4.320 -0.000 0.000 0.255 236 K C -1.015 175.547 176.600 -0.065 0.000 0.952 236 K CA -0.907 55.353 56.287 -0.045 0.000 0.826 236 K CB 2.545 35.017 32.500 -0.047 0.000 1.331 236 K HN 0.348 nan 8.250 nan 0.000 0.437 237 E N 2.330 122.492 120.200 -0.062 0.000 2.175 237 E HA 0.322 4.672 4.350 -0.000 0.000 0.278 237 E C -0.924 175.615 176.600 -0.103 0.000 0.969 237 E CA -0.815 55.540 56.400 -0.074 0.000 0.796 237 E CB 1.565 31.235 29.700 -0.049 0.000 1.104 237 E HN 0.373 nan 8.360 nan 0.000 0.395 238 L N 3.159 124.292 121.223 -0.150 0.000 2.333 238 L HA 0.360 4.700 4.340 -0.000 0.000 0.280 238 L C -0.194 176.615 176.870 -0.103 0.000 1.004 238 L CA -1.060 53.655 54.840 -0.209 0.000 0.820 238 L CB 1.310 43.058 42.059 -0.519 0.000 1.247 238 L HN 0.343 nan 8.230 nan 0.000 0.416 239 N N 3.148 121.837 118.700 -0.018 0.000 2.470 239 N HA 0.401 5.141 4.740 -0.000 0.000 0.268 239 N C -0.599 174.962 175.510 0.085 0.000 1.136 239 N CA -0.020 53.043 53.050 0.023 0.000 0.961 239 N CB 1.805 40.316 38.487 0.040 0.000 1.067 239 N HN 0.393 nan 8.380 nan 0.000 0.468 240 V N -0.176 119.772 119.914 0.057 0.000 3.049 240 V HA 0.494 4.614 4.120 -0.000 0.000 0.309 240 V C 0.353 176.491 176.094 0.073 0.000 1.148 240 V CA -0.950 61.411 62.300 0.101 0.000 0.990 240 V CB 2.364 34.247 31.823 0.099 0.000 1.039 240 V HN 0.459 nan 8.190 nan 0.000 0.430 241 N N 1.530 120.311 118.700 0.135 0.000 2.356 241 N HA 0.279 5.019 4.740 -0.000 0.000 0.178 241 N C 0.543 176.207 175.510 0.257 0.000 1.075 241 N CA 1.130 54.292 53.050 0.185 0.000 0.889 241 N CB 1.446 40.087 38.487 0.257 0.000 0.999 241 N HN 1.052 nan 8.380 nan 0.000 0.464 242 G N 0.188 109.067 108.800 0.132 0.000 2.718 242 G HA2 0.517 4.477 3.960 -0.000 0.000 0.295 242 G HA3 0.517 4.477 3.960 -0.000 0.000 0.295 242 G C -1.562 173.257 174.900 -0.136 0.000 1.421 242 G CA -0.246 44.786 45.100 -0.112 0.000 0.902 242 G HN -0.111 nan 8.290 nan 0.000 0.501 243 V N 1.101 120.857 119.914 -0.264 0.000 2.483 243 V HA 0.520 4.640 4.120 -0.000 0.000 0.297 243 V C -1.246 174.630 176.094 -0.364 0.000 1.027 243 V CA -0.656 61.543 62.300 -0.169 0.000 0.855 243 V CB 1.349 33.088 31.823 -0.141 0.000 0.995 243 V HN 0.588 nan 8.190 nan 0.000 0.424 244 F N 5.001 124.821 119.950 -0.216 0.000 2.361 244 F HA 0.582 5.109 4.527 -0.000 0.000 0.364 244 F C 0.253 175.973 175.800 -0.133 0.000 1.117 244 F CA -0.553 57.323 58.000 -0.207 0.000 1.071 244 F CB 1.358 40.249 39.000 -0.181 0.000 1.188 244 F HN 0.274 nan 8.300 nan 0.000 0.464 245 I N 4.489 125.010 120.570 -0.082 0.000 2.297 245 I HA 0.237 4.407 4.170 -0.000 0.000 0.291 245 I C -0.127 176.067 176.117 0.128 0.000 1.033 245 I CA -0.207 61.108 61.300 0.026 0.000 1.253 245 I CB 0.750 38.759 38.000 0.015 0.000 1.396 245 I HN 0.452 nan 8.210 nan 0.000 0.476 246 E N 8.113 128.380 120.200 0.111 0.000 3.303 246 E HA 0.219 4.569 4.350 -0.000 0.000 0.215 246 E C 0.383 177.024 176.600 0.068 0.000 1.181 246 E CA -0.029 56.436 56.400 0.108 0.000 0.998 246 E CB 1.104 30.862 29.700 0.096 0.000 1.312 246 E HN 0.705 nan 8.360 nan 0.000 0.412 247 I N -2.489 118.099 120.570 0.030 0.000 3.974 247 I HA 0.468 4.638 4.170 -0.000 0.000 0.334 247 I C 0.721 176.825 176.117 -0.021 0.000 1.437 247 I CA -0.311 60.999 61.300 0.018 0.000 1.113 247 I CB 0.552 38.567 38.000 0.025 0.000 1.063 247 I HN 0.259 nan 8.210 nan 0.000 0.400 248 G N 1.306 110.073 108.800 -0.055 0.000 2.631 248 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.504 248 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.504 248 G C -1.010 173.688 174.900 -0.335 0.000 1.306 248 G CA -0.630 44.477 45.100 0.011 0.000 0.897 248 G HN 0.203 nan 8.290 nan 0.000 0.520 249 F N -0.263 119.744 119.950 0.096 0.000 2.620 249 F HA 0.607 5.134 4.527 -0.000 0.000 0.320 249 F C -0.395 175.441 175.800 0.060 0.000 1.069 249 F CA -0.824 57.222 58.000 0.076 0.000 0.953 249 F CB 2.303 41.368 39.000 0.108 0.000 1.322 249 F HN 0.329 nan 8.300 nan 0.000 0.479 250 D N 2.778 123.285 120.400 0.179 0.000 2.344 250 D HA 0.312 4.952 4.640 -0.000 0.000 0.239 250 D C -2.566 173.702 176.300 -0.054 0.000 1.064 250 D CA -1.306 52.721 54.000 0.044 0.000 0.829 250 D CB 1.733 42.540 40.800 0.011 0.000 1.129 250 D HN 0.056 nan 8.370 nan 0.000 0.506 251 P HA 0.227 nan 4.420 nan 0.000 0.276 251 P C -2.420 174.725 177.300 -0.259 0.000 1.252 251 P CA -1.461 61.307 63.100 -0.553 0.000 0.802 251 P CB 0.442 31.350 31.700 -1.320 0.000 1.035 252 P HA 0.088 nan 4.420 nan 0.000 0.212 252 P C 0.675 177.973 177.300 -0.003 0.000 1.816 252 P CA -0.045 63.020 63.100 -0.059 0.000 0.944 252 P CB -0.639 31.022 31.700 -0.065 0.000 1.896 253 T N -0.612 113.913 114.554 -0.049 0.000 2.788 253 T HA -0.122 4.228 4.350 -0.000 0.000 0.268 253 T C 1.256 175.969 174.700 0.021 0.000 1.044 253 T CA 1.459 63.547 62.100 -0.020 0.000 1.139 253 T CB -0.300 68.546 68.868 -0.036 0.000 0.867 253 T HN 0.232 nan 8.240 nan 0.000 0.454 254 D N 0.531 120.950 120.400 0.032 0.000 2.117 254 D HA -0.028 4.612 4.640 -0.000 0.000 0.197 254 D C 1.672 178.002 176.300 0.050 0.000 0.987 254 D CA 0.667 54.687 54.000 0.034 0.000 0.829 254 D CB -0.487 40.335 40.800 0.036 0.000 0.961 254 D HN 0.347 nan 8.370 nan 0.000 0.460 255 F N 1.583 121.511 119.950 -0.037 0.000 2.171 255 F HA -0.125 4.402 4.527 -0.000 0.000 0.300 255 F C 2.172 177.951 175.800 -0.035 0.000 1.090 255 F CA 1.420 59.400 58.000 -0.034 0.000 1.293 255 F CB -0.132 38.845 39.000 -0.039 0.000 1.013 255 F HN -0.068 nan 8.300 nan 0.000 0.486 256 A N 0.226 123.139 122.820 0.154 0.000 1.877 256 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 256 A C 2.254 179.810 177.584 -0.046 0.000 1.186 256 A CA 1.837 53.912 52.037 0.063 0.000 0.620 256 A CB -0.680 18.363 19.000 0.072 0.000 0.822 256 A HN 0.428 nan 8.150 nan 0.000 0.443 257 K N -0.379 119.999 120.400 -0.036 0.000 2.057 257 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 257 K C 2.438 178.985 176.600 -0.088 0.000 1.049 257 K CA 1.357 57.615 56.287 -0.048 0.000 0.931 257 K CB -0.217 32.267 32.500 -0.027 0.000 0.714 257 K HN 0.468 nan 8.250 nan 0.000 0.440 258 S N 1.215 116.835 115.700 -0.134 0.000 2.383 258 S HA -0.109 4.361 4.470 -0.000 0.000 0.229 258 S C 1.256 175.729 174.600 -0.211 0.000 1.030 258 S CA 1.220 59.316 58.200 -0.173 0.000 1.002 258 S CB -0.115 62.949 63.200 -0.228 0.000 0.829 258 S HN 0.265 nan 8.310 nan 0.000 0.467 259 N N 0.453 118.985 118.700 -0.279 0.000 2.251 259 N HA 0.192 4.932 4.740 -0.000 0.000 0.217 259 N C 0.865 176.304 175.510 -0.118 0.000 1.124 259 N CA 0.649 53.556 53.050 -0.238 0.000 0.843 259 N CB 0.591 38.836 38.487 -0.403 0.000 1.024 259 N HN 0.541 nan 8.380 nan 0.000 0.501 260 G N 1.517 110.265 108.800 -0.087 0.000 2.221 260 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.265 260 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.265 260 G C -0.077 174.802 174.900 -0.034 0.000 1.041 260 G CA -0.009 45.063 45.100 -0.046 0.000 0.807 260 G HN 0.353 nan 8.290 nan 0.000 0.502 261 I N 0.464 121.010 120.570 -0.039 0.000 2.354 261 I HA 0.298 4.468 4.170 -0.000 0.000 0.292 261 I C 0.681 176.792 176.117 -0.010 0.000 0.989 261 I CA -0.784 60.501 61.300 -0.025 0.000 1.188 261 I CB 1.280 39.272 38.000 -0.014 0.000 1.342 261 I HN 0.120 nan 8.210 nan 0.000 0.457 262 E N 4.019 124.215 120.200 -0.008 0.000 2.398 262 E HA 0.170 4.520 4.350 -0.000 0.000 0.263 262 E C -0.190 176.420 176.600 0.017 0.000 1.046 262 E CA 0.019 56.421 56.400 0.004 0.000 0.908 262 E CB 0.819 30.521 29.700 0.003 0.000 0.963 262 E HN 0.630 nan 8.360 nan 0.000 0.431 263 T N -0.665 113.905 114.554 0.026 0.000 2.932 263 T HA 0.304 4.653 4.350 -0.000 0.000 0.289 263 T C -0.242 174.492 174.700 0.055 0.000 1.039 263 T CA -1.231 60.897 62.100 0.046 0.000 1.024 263 T CB 1.440 70.332 68.868 0.040 0.000 1.090 263 T HN 0.434 nan 8.240 nan 0.000 0.496 264 D N -0.223 120.228 120.400 0.086 0.000 2.440 264 D HA 0.143 4.783 4.640 -0.000 0.000 0.269 264 D C 1.595 177.946 176.300 0.084 0.000 1.249 264 D CA -0.030 54.018 54.000 0.079 0.000 1.055 264 D CB -0.338 40.514 40.800 0.087 0.000 1.104 264 D HN 0.666 nan 8.370 nan 0.000 0.561 265 T N -3.336 111.261 114.554 0.073 0.000 3.098 265 T HA -0.057 4.293 4.350 -0.000 0.000 0.266 265 T C 0.724 175.481 174.700 0.095 0.000 1.145 265 T CA 0.442 62.583 62.100 0.068 0.000 1.092 265 T CB -0.435 68.464 68.868 0.051 0.000 0.908 265 T HN 0.366 nan 8.240 nan 0.000 0.526 266 N N 0.701 119.491 118.700 0.149 0.000 2.205 266 N HA 0.242 4.982 4.740 -0.000 0.000 0.201 266 N C 1.404 177.068 175.510 0.255 0.000 1.128 266 N CA 0.646 53.829 53.050 0.222 0.000 0.867 266 N CB 0.898 39.549 38.487 0.274 0.000 0.996 266 N HN 0.646 nan 8.380 nan 0.000 0.503 267 G N 0.525 109.422 108.800 0.163 0.000 2.175 267 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.244 267 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.244 267 G C -0.325 174.546 174.900 -0.047 0.000 0.982 267 G CA -0.113 45.011 45.100 0.039 0.000 0.641 267 G HN 0.288 nan 8.290 nan 0.000 0.527 268 Y N -0.004 120.315 120.300 0.032 0.000 2.316 268 Y HA 0.621 5.171 4.550 -0.000 0.000 0.324 268 Y C 1.524 177.434 175.900 0.017 0.000 1.267 268 Y CA -0.984 57.131 58.100 0.025 0.000 1.311 268 Y CB 0.637 39.109 38.460 0.021 0.000 1.267 268 Y HN 0.120 nan 8.280 nan 0.000 0.516 269 I N 3.081 123.734 120.570 0.140 0.000 2.587 269 I HA -0.036 4.134 4.170 -0.000 0.000 0.284 269 I C 0.118 176.280 176.117 0.074 0.000 1.134 269 I CA -0.118 61.230 61.300 0.080 0.000 1.410 269 I CB 0.225 38.258 38.000 0.055 0.000 1.392 269 I HN 0.353 nan 8.210 nan 0.000 0.545 270 K N 8.079 128.508 120.400 0.048 0.000 2.349 270 K HA 0.338 4.658 4.320 -0.000 0.000 0.288 270 K C -0.844 175.760 176.600 0.006 0.000 1.058 270 K CA -0.255 56.049 56.287 0.029 0.000 0.953 270 K CB 0.514 33.029 32.500 0.025 0.000 0.997 270 K HN 0.405 nan 8.250 nan 0.000 0.477 271 V N 0.741 120.651 119.914 -0.007 0.000 3.001 271 V HA 0.640 4.760 4.120 -0.000 0.000 0.314 271 V C -0.425 175.654 176.094 -0.025 0.000 1.099 271 V CA -1.045 61.246 62.300 -0.015 0.000 0.989 271 V CB 1.751 33.558 31.823 -0.027 0.000 1.040 271 V HN 0.862 nan 8.190 nan 0.000 0.434 272 D N 0.603 121.005 120.400 0.003 0.000 2.511 272 D HA 0.174 4.814 4.640 -0.000 0.000 0.276 272 D C 1.075 177.341 176.300 -0.056 0.000 1.220 272 D CA 0.101 54.103 54.000 0.003 0.000 1.077 272 D CB 0.683 41.527 40.800 0.072 0.000 1.126 272 D HN 0.843 nan 8.370 nan 0.000 0.583 273 E N -0.835 119.309 120.200 -0.092 0.000 2.171 273 E HA -0.199 4.151 4.350 -0.000 0.000 0.197 273 E C 0.688 177.012 176.600 -0.460 0.000 0.997 273 E CA 1.063 57.279 56.400 -0.308 0.000 0.810 273 E CB -0.197 29.300 29.700 -0.339 0.000 0.738 273 E HN 0.590 nan 8.360 nan 0.000 0.467 274 W N -0.122 121.160 121.300 -0.029 0.000 3.400 274 W HA 0.260 4.919 4.660 -0.000 0.000 0.347 274 W C 0.066 176.606 176.519 0.035 0.000 1.218 274 W CA -0.458 56.884 57.345 -0.004 0.000 1.837 274 W CB 0.550 30.028 29.460 0.029 0.000 1.067 274 W HN 0.010 nan 8.180 nan 0.000 0.701 275 M N -0.356 119.311 119.600 0.111 0.000 2.872 275 M HA -0.256 4.224 4.480 -0.000 0.000 0.200 275 M C -0.239 176.207 176.300 0.243 0.000 0.582 275 M CA 1.101 56.473 55.300 0.120 0.000 0.706 275 M CB -2.566 30.092 32.600 0.097 0.000 2.560 275 M HN 0.146 nan 8.290 nan 0.000 0.476 276 R N 0.803 121.444 120.500 0.235 0.000 2.308 276 R HA 0.494 4.834 4.340 -0.000 0.000 0.305 276 R C 1.195 177.476 176.300 -0.032 0.000 1.053 276 R CA 0.323 56.488 56.100 0.108 0.000 0.957 276 R CB 0.877 31.259 30.300 0.136 0.000 1.022 276 R HN 0.438 nan 8.270 nan 0.000 0.461 277 T N -1.637 112.820 114.554 -0.162 0.000 2.814 277 T HA 0.041 4.391 4.350 -0.000 0.000 0.284 277 T C 1.529 176.164 174.700 -0.108 0.000 0.998 277 T CA -0.302 61.728 62.100 -0.116 0.000 0.935 277 T CB 1.147 69.931 68.868 -0.140 0.000 1.167 277 T HN 0.558 nan 8.240 nan 0.000 0.545 278 S N -0.977 114.681 115.700 -0.069 0.000 2.474 278 S HA 0.050 4.520 4.470 -0.000 0.000 0.235 278 S C 0.638 175.205 174.600 -0.056 0.000 0.997 278 S CA -0.152 58.020 58.200 -0.046 0.000 0.949 278 S CB -0.559 62.627 63.200 -0.024 0.000 0.766 278 S HN 0.568 nan 8.310 nan 0.000 0.517 279 V N 3.973 123.832 119.914 -0.092 0.000 2.364 279 V HA 0.385 4.505 4.120 -0.000 0.000 0.272 279 V C -2.455 173.559 176.094 -0.132 0.000 1.036 279 V CA -2.197 60.064 62.300 -0.065 0.000 0.880 279 V CB 0.861 32.662 31.823 -0.037 0.000 0.991 279 V HN 0.163 nan 8.190 nan 0.000 0.460 280 P HA 0.191 nan 4.420 nan 0.000 0.264 280 P C 1.026 178.194 177.300 -0.220 0.000 1.183 280 P CA 1.368 64.409 63.100 -0.097 0.000 0.763 280 P CB 0.609 32.368 31.700 0.098 0.000 0.807 281 G N 1.178 109.462 108.800 -0.860 0.000 2.199 281 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.254 281 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.254 281 G C -0.052 174.345 174.900 -0.839 0.000 0.982 281 G CA -0.103 44.343 45.100 -1.091 0.000 0.632 281 G HN 0.537 nan 8.290 nan 0.000 0.529 282 V N 1.396 120.722 119.914 -0.980 0.000 2.384 282 V HA 0.790 4.910 4.120 -0.000 0.000 0.287 282 V C -0.172 175.309 176.094 -1.021 0.000 1.020 282 V CA -0.677 61.131 62.300 -0.819 0.000 0.850 282 V CB 1.120 32.625 31.823 -0.529 0.000 0.987 282 V HN 0.236 nan 8.190 nan 0.000 0.436 283 F N 2.241 122.096 119.950 -0.159 0.000 2.618 283 F HA 0.932 5.459 4.527 -0.000 0.000 0.332 283 F C 0.374 176.129 175.800 -0.075 0.000 1.061 283 F CA -0.756 57.190 58.000 -0.089 0.000 0.974 283 F CB 2.018 40.981 39.000 -0.062 0.000 1.310 283 F HN 0.576 nan 8.300 nan 0.000 0.491 284 A N 0.531 123.421 122.820 0.118 0.000 2.572 284 A HA 0.965 5.285 4.320 -0.000 0.000 0.295 284 A C -1.739 175.861 177.584 0.026 0.000 1.072 284 A CA -0.447 51.614 52.037 0.041 0.000 0.691 284 A CB 1.534 20.538 19.000 0.007 0.000 1.291 284 A HN 1.338 nan 8.150 nan 0.000 0.404 285 A N -0.005 122.813 122.820 -0.004 0.000 2.572 285 A HA 1.020 5.340 4.320 -0.000 0.000 0.295 285 A C 0.409 177.980 177.584 -0.022 0.000 1.072 285 A CA 0.347 52.371 52.037 -0.022 0.000 0.691 285 A CB 0.848 19.831 19.000 -0.027 0.000 1.291 285 A HN 2.951 nan 8.150 nan 0.000 0.404 286 G N 0.834 109.625 108.800 -0.015 0.000 2.568 286 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.222 286 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.222 286 G C 0.078 174.984 174.900 0.012 0.000 1.321 286 G CA 0.560 45.659 45.100 -0.002 0.000 0.893 286 G HN 0.819 nan 8.290 nan 0.000 0.569 287 D N -0.088 120.313 120.400 0.002 0.000 2.263 287 D HA -0.078 4.562 4.640 -0.000 0.000 0.208 287 D C 2.543 178.924 176.300 0.136 0.000 0.971 287 D CA 1.949 55.961 54.000 0.020 0.000 0.867 287 D CB -0.558 40.208 40.800 -0.057 0.000 0.929 287 D HN 0.935 nan 8.370 nan 0.000 0.492 288 C N -0.168 119.182 119.300 0.083 0.000 2.472 288 C HA 0.112 4.572 4.460 -0.000 0.000 0.278 288 C C 1.424 176.539 174.990 0.208 0.000 1.447 288 C CA 0.033 59.115 59.018 0.107 0.000 1.773 288 C CB -1.686 26.046 27.740 -0.013 0.000 1.793 288 C HN 0.246 nan 8.230 nan 0.000 0.544 289 T N -1.008 113.642 114.554 0.160 0.000 2.912 289 T HA 0.464 4.813 4.350 -0.000 0.000 0.280 289 T C 0.961 175.717 174.700 0.093 0.000 0.989 289 T CA 0.411 62.578 62.100 0.110 0.000 0.995 289 T CB 1.417 70.291 68.868 0.010 0.000 1.077 289 T HN 0.561 nan 8.240 nan 0.000 0.531 290 S N -0.123 115.603 115.700 0.044 0.000 2.561 290 S HA 0.282 4.752 4.470 -0.000 0.000 0.225 290 S C 1.036 175.581 174.600 -0.092 0.000 0.977 290 S CA -0.228 57.957 58.200 -0.024 0.000 0.926 290 S CB -0.668 62.538 63.200 0.010 0.000 0.769 290 S HN 1.115 nan 8.310 nan 0.000 0.533 291 A N 1.322 124.066 122.820 -0.127 0.000 2.362 291 A HA 0.479 4.799 4.320 -0.000 0.000 0.276 291 A C 0.243 177.761 177.584 -0.110 0.000 1.153 291 A CA -0.517 51.368 52.037 -0.253 0.000 0.813 291 A CB -0.620 18.127 19.000 -0.422 0.000 1.081 291 A HN 0.548 nan 8.150 nan 0.000 0.507 292 W N 1.234 122.520 121.300 -0.024 0.000 5.963 292 W HA -0.160 4.500 4.660 -0.000 0.000 0.400 292 W C 0.111 176.627 176.519 -0.004 0.000 1.530 292 W CA 0.252 57.608 57.345 0.017 0.000 1.004 292 W CB -1.802 27.721 29.460 0.106 0.000 2.706 292 W HN 0.696 nan 8.180 nan 0.000 1.495 293 L N 0.962 122.238 121.223 0.089 0.000 2.540 293 L HA 0.321 4.661 4.340 -0.000 0.000 0.276 293 L C 1.583 178.459 176.870 0.010 0.000 1.212 293 L CA 2.098 56.891 54.840 -0.080 0.000 0.893 293 L CB 0.270 42.208 42.059 -0.203 0.000 1.138 293 L HN 0.496 nan 8.230 nan 0.000 0.491 294 G N 3.926 112.715 108.800 -0.018 0.000 2.308 294 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.221 294 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.221 294 G C -0.141 174.848 174.900 0.149 0.000 1.032 294 G CA -0.084 45.056 45.100 0.066 0.000 0.623 294 G HN 0.487 nan 8.290 nan 0.000 0.506 295 F N 3.864 123.811 119.950 -0.006 0.000 2.371 295 F HA 0.742 5.269 4.527 -0.000 0.000 0.363 295 F C 0.586 176.383 175.800 -0.007 0.000 1.122 295 F CA -1.261 56.729 58.000 -0.017 0.000 1.129 295 F CB 0.609 39.581 39.000 -0.046 0.000 1.173 295 F HN 0.066 nan 8.300 nan 0.000 0.489 296 R N 5.557 125.879 120.500 -0.298 0.000 2.412 296 R HA 0.400 4.740 4.340 -0.000 0.000 0.304 296 R C -0.940 175.140 176.300 -0.367 0.000 1.066 296 R CA -0.767 55.161 56.100 -0.288 0.000 0.923 296 R CB 1.579 31.703 30.300 -0.295 0.000 1.156 296 R HN 0.521 nan 8.270 nan 0.000 0.513 297 Q N 1.213 120.784 119.800 -0.381 0.000 2.421 297 Q HA 0.229 4.569 4.340 -0.000 0.000 0.280 297 Q C 0.955 176.901 176.000 -0.091 0.000 1.085 297 Q CA -0.676 54.948 55.803 -0.299 0.000 0.807 297 Q CB 2.404 30.827 28.738 -0.525 0.000 1.405 297 Q HN 0.206 nan 8.270 nan 0.000 0.419 298 V N 0.942 120.869 119.914 0.022 0.000 2.295 298 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 298 V C 2.075 178.320 176.094 0.252 0.000 1.049 298 V CA 1.996 64.384 62.300 0.146 0.000 1.024 298 V CB -0.486 31.442 31.823 0.176 0.000 0.648 298 V HN 0.729 nan 8.190 nan 0.000 0.447 299 I N 1.130 121.873 120.570 0.288 0.000 2.208 299 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 299 I C 2.647 178.849 176.117 0.141 0.000 1.097 299 I CA 2.491 63.929 61.300 0.231 0.000 1.363 299 I CB -0.471 37.557 38.000 0.045 0.000 1.051 299 I HN 0.566 nan 8.210 nan 0.000 0.413 300 T N -1.574 113.037 114.554 0.095 0.000 2.904 300 T HA 0.041 4.390 4.350 -0.000 0.000 0.267 300 T C 1.984 176.792 174.700 0.180 0.000 1.059 300 T CA 0.798 63.020 62.100 0.203 0.000 1.137 300 T CB -0.882 68.138 68.868 0.253 0.000 0.879 300 T HN 0.318 nan 8.240 nan 0.000 0.467 301 A N 1.266 124.147 122.820 0.102 0.000 1.898 301 A HA 0.104 4.424 4.320 -0.000 0.000 0.216 301 A C 2.602 180.214 177.584 0.046 0.000 1.181 301 A CA 1.459 53.534 52.037 0.062 0.000 0.620 301 A CB -1.065 17.959 19.000 0.040 0.000 0.819 301 A HN 0.398 nan 8.150 nan 0.000 0.442 302 V N -0.130 119.829 119.914 0.074 0.000 2.343 302 V HA -0.227 3.892 4.120 -0.000 0.000 0.247 302 V C 3.031 179.122 176.094 -0.005 0.000 1.051 302 V CA 1.873 64.190 62.300 0.029 0.000 1.036 302 V CB -1.188 30.692 31.823 0.095 0.000 0.654 302 V HN 0.610 nan 8.190 nan 0.000 0.451 303 A N -0.723 122.118 122.820 0.035 0.000 1.898 303 A HA -0.271 4.049 4.320 -0.000 0.000 0.216 303 A C 2.175 179.722 177.584 -0.061 0.000 1.181 303 A CA 1.816 53.847 52.037 -0.010 0.000 0.620 303 A CB -0.480 18.569 19.000 0.082 0.000 0.819 303 A HN 0.606 nan 8.150 nan 0.000 0.442 304 Q N -0.679 119.110 119.800 -0.018 0.000 2.170 304 Q HA -0.100 4.240 4.340 -0.000 0.000 0.203 304 Q C 2.148 178.096 176.000 -0.086 0.000 0.976 304 Q CA 1.057 56.812 55.803 -0.081 0.000 0.858 304 Q CB -0.426 28.268 28.738 -0.073 0.000 0.907 304 Q HN 0.701 nan 8.270 nan 0.000 0.433 305 G N 0.903 109.657 108.800 -0.076 0.000 2.440 305 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.218 305 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.218 305 G C 1.497 176.313 174.900 -0.141 0.000 1.154 305 G CA 0.885 45.936 45.100 -0.082 0.000 0.767 305 G HN 0.429 nan 8.290 nan 0.000 0.552 306 A N 0.083 122.736 122.820 -0.277 0.000 1.908 306 A HA 0.044 4.364 4.320 -0.000 0.000 0.218 306 A C 2.623 180.001 177.584 -0.344 0.000 1.181 306 A CA 1.963 53.622 52.037 -0.630 0.000 0.627 306 A CB -0.658 17.694 19.000 -1.080 0.000 0.818 306 A HN 0.277 nan 8.150 nan 0.000 0.445 307 V N -0.212 119.585 119.914 -0.195 0.000 2.307 307 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 307 V C 3.060 179.159 176.094 0.008 0.000 1.045 307 V CA 1.913 64.186 62.300 -0.046 0.000 1.024 307 V CB -1.282 30.481 31.823 -0.100 0.000 0.651 307 V HN 0.617 nan 8.190 nan 0.000 0.449 308 A N 0.069 122.869 122.820 -0.032 0.000 1.902 308 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 308 A C 2.412 179.917 177.584 -0.133 0.000 1.181 308 A CA 2.129 54.143 52.037 -0.037 0.000 0.623 308 A CB -0.776 18.238 19.000 0.024 0.000 0.818 308 A HN 0.579 nan 8.150 nan 0.000 0.443 309 A N -1.085 121.710 122.820 -0.041 0.000 1.933 309 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 309 A C 2.270 179.915 177.584 0.102 0.000 1.175 309 A CA 2.213 54.278 52.037 0.046 0.000 0.628 309 A CB -1.101 17.990 19.000 0.151 0.000 0.814 309 A HN 0.437 nan 8.150 nan 0.000 0.444 310 T N -0.266 114.369 114.554 0.135 0.000 2.857 310 T HA -0.061 4.288 4.350 -0.000 0.000 0.266 310 T C 2.208 176.868 174.700 -0.068 0.000 1.048 310 T CA 1.516 63.682 62.100 0.111 0.000 1.139 310 T CB -0.203 68.802 68.868 0.228 0.000 0.874 310 T HN 0.456 nan 8.240 nan 0.000 0.455 311 S N 1.366 116.968 115.700 -0.163 0.000 2.383 311 S HA 0.042 4.511 4.470 -0.000 0.000 0.227 311 S C 2.562 176.734 174.600 -0.713 0.000 1.026 311 S CA 0.834 58.817 58.200 -0.361 0.000 0.981 311 S CB -0.427 62.588 63.200 -0.309 0.000 0.818 311 S HN 0.579 nan 8.310 nan 0.000 0.472 312 A N 0.611 122.882 122.820 -0.915 0.000 1.898 312 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 312 A C 1.946 179.485 177.584 -0.075 0.000 1.181 312 A CA 1.477 53.152 52.037 -0.603 0.000 0.620 312 A CB -0.914 17.903 19.000 -0.305 0.000 0.819 312 A HN 0.572 nan 8.150 nan 0.000 0.442 313 Y N 0.796 120.956 120.300 -0.234 0.000 2.145 313 Y HA -0.210 4.340 4.550 -0.000 0.000 0.286 313 Y C 2.425 178.207 175.900 -0.197 0.000 1.145 313 Y CA 2.064 60.017 58.100 -0.246 0.000 1.148 313 Y CB -0.436 37.645 38.460 -0.632 0.000 0.981 313 Y HN 0.271 nan 8.280 nan 0.000 0.507 314 R N -1.411 118.915 120.500 -0.290 0.000 2.081 314 R HA -0.210 4.129 4.340 -0.000 0.000 0.235 314 R C 2.206 178.413 176.300 -0.155 0.000 1.131 314 R CA 1.741 57.647 56.100 -0.323 0.000 0.960 314 R CB -0.939 29.223 30.300 -0.230 0.000 0.856 314 R HN 0.501 nan 8.270 nan 0.000 0.436 315 Y N 1.232 121.458 120.300 -0.124 0.000 2.114 315 Y HA -0.256 4.294 4.550 -0.000 0.000 0.284 315 Y C 2.112 178.013 175.900 0.002 0.000 1.143 315 Y CA 1.535 59.648 58.100 0.022 0.000 1.135 315 Y CB -0.269 38.344 38.460 0.255 0.000 0.980 315 Y HN -0.232 nan 8.280 nan 0.000 0.499 316 V N 0.188 120.158 119.914 0.094 0.000 2.295 316 V HA -0.336 3.784 4.120 -0.000 0.000 0.246 316 V C 2.606 178.627 176.094 -0.122 0.000 1.049 316 V CA 2.580 64.892 62.300 0.021 0.000 1.024 316 V CB -1.427 30.480 31.823 0.141 0.000 0.648 316 V HN 0.719 nan 8.190 nan 0.000 0.447 317 T N -1.861 112.569 114.554 -0.206 0.000 2.833 317 T HA -0.221 4.129 4.350 -0.000 0.000 0.269 317 T C 1.644 176.215 174.700 -0.216 0.000 1.054 317 T CA 1.748 63.700 62.100 -0.247 0.000 1.135 317 T CB -0.371 68.225 68.868 -0.454 0.000 0.869 317 T HN 0.587 nan 8.240 nan 0.000 0.466 318 E N 1.023 121.081 120.200 -0.237 0.000 2.072 318 E HA 0.036 4.385 4.350 -0.000 0.000 0.190 318 E C 1.361 177.835 176.600 -0.211 0.000 0.982 318 E CA 0.450 56.725 56.400 -0.208 0.000 0.803 318 E CB 0.036 29.612 29.700 -0.205 0.000 0.755 318 E HN 0.582 nan 8.360 nan 0.000 0.453 319 K N 0.000 120.231 120.400 -0.282 0.000 2.780 319 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 319 K CA 0.000 56.132 56.287 -0.258 0.000 0.838 319 K CB 0.000 32.295 32.500 -0.342 0.000 1.064 319 K HN 0.000 nan 8.250 nan 0.000 0.543