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 1mht_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIEIKDKQLT GLRFIDLFAG LGGFRLALES CGAECVYSNE WDKYAQEVYE DATA SEQUENCE MNFGEKPEGD ITQVNEKTIP DHDILCAGFP CQAFSISGKQ KGFEDSRGTL DATA SEQUENCE FFDIARIVRE KKPKVVFMEN VKNFASHDNG NTLEVVKNTM NELDYSFHAK DATA SEQUENCE VLNALDYGIP QKRERIYMIC FRNDLNIQNF QFPKPFELNT FVKDLLLPDS DATA SEQUENCE EVEHLVIDRK DLVMTNQEIE QTTPKTVRLG IVGKGGQGER IYSTRGIAIT DATA SEQUENCE LSAYGGGIFA KTGGYLVNGK TRKLHPRECA RVMGYPDSYK VHPSTSQAYK DATA SEQUENCE QFGNSVVINV LQYIAYNIGS SLNFKPY 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.255 176.300 -0.074 0.000 1.140 1 M CA 0.000 55.237 55.300 -0.104 0.000 0.988 1 M CB 0.000 32.527 32.600 -0.122 0.000 1.302 2 I N -1.839 118.668 120.570 -0.105 0.000 3.067 2 I HA 0.732 4.902 4.170 -0.001 0.000 0.312 2 I C -0.980 175.101 176.117 -0.061 0.000 1.073 2 I CA -0.784 60.473 61.300 -0.073 0.000 1.016 2 I CB 2.205 40.153 38.000 -0.087 0.000 1.227 2 I HN 0.770 nan 8.210 nan 0.000 0.456 3 E N 2.825 123.004 120.200 -0.034 0.000 2.227 3 E HA 0.568 4.918 4.350 -0.001 0.000 0.282 3 E C -1.071 175.520 176.600 -0.016 0.000 1.015 3 E CA -0.483 55.907 56.400 -0.016 0.000 0.823 3 E CB 2.130 31.828 29.700 -0.004 0.000 1.081 3 E HN 0.417 nan 8.360 nan 0.000 0.396 4 I N 3.111 123.684 120.570 0.005 0.000 2.433 4 I HA 0.179 4.349 4.170 -0.001 0.000 0.292 4 I C 0.821 176.974 176.117 0.059 0.000 1.001 4 I CA -0.411 60.908 61.300 0.032 0.000 1.119 4 I CB 1.565 39.610 38.000 0.076 0.000 1.289 4 I HN 0.473 nan 8.210 nan 0.000 0.438 5 K N 2.524 122.962 120.400 0.065 0.000 2.335 5 K HA 0.093 4.413 4.320 -0.001 0.000 0.195 5 K C -0.415 176.244 176.600 0.098 0.000 1.058 5 K CA 0.415 56.743 56.287 0.067 0.000 0.988 5 K CB 0.282 32.809 32.500 0.044 0.000 0.880 5 K HN 0.589 nan 8.250 nan 0.000 0.513 6 D N 2.421 122.916 120.400 0.159 0.000 2.522 6 D HA 0.050 4.690 4.640 -0.001 0.000 0.218 6 D C -0.820 175.590 176.300 0.183 0.000 1.149 6 D CA 0.050 54.160 54.000 0.183 0.000 0.981 6 D CB 0.556 41.527 40.800 0.285 0.000 1.041 6 D HN -0.178 nan 8.370 nan 0.000 0.518 7 K N 2.410 122.875 120.400 0.108 0.000 2.081 7 K HA -0.018 4.302 4.320 -0.001 0.000 0.230 7 K C 0.958 177.576 176.600 0.030 0.000 1.199 7 K CA -0.082 56.255 56.287 0.083 0.000 1.130 7 K CB 0.426 32.968 32.500 0.071 0.000 1.386 7 K HN 0.357 nan 8.250 nan 0.000 0.280 8 Q N 0.645 120.422 119.800 -0.038 0.000 2.368 8 Q HA -0.128 4.212 4.340 -0.001 0.000 0.210 8 Q C 1.021 176.988 176.000 -0.055 0.000 0.982 8 Q CA 1.119 56.847 55.803 -0.125 0.000 0.884 8 Q CB 0.091 28.603 28.738 -0.376 0.000 0.933 8 Q HN 0.568 nan 8.270 nan 0.000 0.460 9 L N 0.417 121.638 121.223 -0.003 0.000 2.848 9 L HA 0.108 4.447 4.340 -0.001 0.000 0.240 9 L C 1.545 178.453 176.870 0.062 0.000 1.232 9 L CA -0.197 54.664 54.840 0.035 0.000 1.031 9 L CB -0.037 42.055 42.059 0.054 0.000 1.338 9 L HN 0.010 nan 8.230 nan 0.000 0.509 10 T N 0.606 115.189 114.554 0.048 0.000 2.592 10 T HA -0.235 4.114 4.350 -0.001 0.000 0.267 10 T C 1.767 176.505 174.700 0.064 0.000 1.060 10 T CA 2.134 64.268 62.100 0.057 0.000 1.167 10 T CB -0.220 68.674 68.868 0.042 0.000 0.863 10 T HN 0.618 nan 8.240 nan 0.000 0.431 11 G N 0.402 109.234 108.800 0.053 0.000 2.985 11 G HA2 0.352 4.312 3.960 -0.001 0.000 0.209 11 G HA3 0.352 4.312 3.960 -0.001 0.000 0.209 11 G C 0.347 175.290 174.900 0.071 0.000 1.165 11 G CA -0.179 44.954 45.100 0.054 0.000 0.776 11 G HN 0.378 nan 8.290 nan 0.000 0.541 12 L N 0.240 121.521 121.223 0.096 0.000 2.418 12 L HA 0.521 4.861 4.340 -0.001 0.000 0.265 12 L C 0.337 177.311 176.870 0.173 0.000 1.143 12 L CA -0.700 54.216 54.840 0.127 0.000 0.809 12 L CB 1.135 43.278 42.059 0.138 0.000 1.124 12 L HN -0.006 nan 8.230 nan 0.000 0.456 13 R N 1.828 122.434 120.500 0.176 0.000 2.562 13 R HA 0.640 4.979 4.340 -0.001 0.000 0.298 13 R C -1.085 175.374 176.300 0.264 0.000 0.961 13 R CA -0.505 55.693 56.100 0.163 0.000 0.881 13 R CB 1.796 32.153 30.300 0.095 0.000 1.159 13 R HN 0.465 nan 8.270 nan 0.000 0.450 14 F N -0.021 119.992 119.950 0.105 0.000 2.620 14 F HA 0.711 5.237 4.527 -0.001 0.000 0.320 14 F C -1.107 174.709 175.800 0.028 0.000 1.069 14 F CA -1.607 56.450 58.000 0.095 0.000 0.953 14 F CB 0.950 40.006 39.000 0.094 0.000 1.322 14 F HN 0.160 nan 8.300 nan 0.000 0.479 15 I N 1.863 122.493 120.570 0.101 0.000 2.378 15 I HA 0.278 4.447 4.170 -0.001 0.000 0.291 15 I C -0.979 175.174 176.117 0.059 0.000 0.992 15 I CA -0.408 60.852 61.300 -0.066 0.000 1.154 15 I CB 1.217 38.990 38.000 -0.379 0.000 1.315 15 I HN 0.602 nan 8.210 nan 0.000 0.448 16 D N 7.587 127.981 120.400 -0.009 0.000 2.499 16 D HA 0.316 4.956 4.640 -0.001 0.000 0.225 16 D C -0.627 175.568 176.300 -0.176 0.000 1.124 16 D CA -0.174 53.822 54.000 -0.006 0.000 0.938 16 D CB 0.188 41.042 40.800 0.091 0.000 1.014 16 D HN 0.302 nan 8.370 nan 0.000 0.517 17 L N 2.973 124.069 121.223 -0.212 0.000 2.375 17 L HA 0.320 4.659 4.340 -0.001 0.000 0.271 17 L C 0.349 177.079 176.870 -0.234 0.000 1.107 17 L CA -0.924 53.685 54.840 -0.384 0.000 0.806 17 L CB 0.367 42.152 42.059 -0.457 0.000 1.146 17 L HN 0.342 nan 8.230 nan 0.000 0.447 18 F N 0.661 120.530 119.950 -0.135 0.000 2.891 18 F HA -0.279 4.248 4.527 -0.001 0.000 0.272 18 F C 1.438 177.201 175.800 -0.061 0.000 1.004 18 F CA 0.537 58.479 58.000 -0.097 0.000 0.938 18 F CB -1.837 37.131 39.000 -0.053 0.000 0.939 18 F HN 0.620 nan 8.300 nan 0.000 0.833 19 A N 0.591 123.388 122.820 -0.038 0.000 1.917 19 A HA 0.207 4.526 4.320 -0.001 0.000 0.219 19 A C 2.556 180.220 177.584 0.134 0.000 1.182 19 A CA 2.305 54.324 52.037 -0.030 0.000 0.633 19 A CB -1.057 17.686 19.000 -0.429 0.000 0.819 19 A HN 2.015 nan 8.150 nan 0.000 0.448 20 G N -1.034 107.833 108.800 0.112 0.000 2.629 20 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.313 20 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.313 20 G C 0.825 175.882 174.900 0.260 0.000 1.217 20 G CA 0.648 45.845 45.100 0.162 0.000 0.994 20 G HN 0.794 nan 8.290 nan 0.000 0.549 21 L N 2.072 123.452 121.223 0.263 0.000 2.492 21 L HA 0.390 4.729 4.340 -0.001 0.000 0.223 21 L C 2.300 179.560 176.870 0.650 0.000 1.132 21 L CA 1.067 56.125 54.840 0.363 0.000 0.850 21 L CB -0.203 41.869 42.059 0.021 0.000 0.966 21 L HN 1.919 nan 8.230 nan 0.000 0.454 22 G N -0.734 108.422 108.800 0.593 0.000 2.141 22 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.231 22 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.231 22 G C 0.929 176.067 174.900 0.397 0.000 0.984 22 G CA 0.096 45.536 45.100 0.566 0.000 0.660 22 G HN 0.399 nan 8.290 nan 0.000 0.525 23 G N 0.213 109.221 108.800 0.347 0.000 2.505 23 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.220 23 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.220 23 G C 1.465 176.344 174.900 -0.035 0.000 1.145 23 G CA 1.651 46.801 45.100 0.082 0.000 0.761 23 G HN 0.506 nan 8.290 nan 0.000 0.571 24 F N 0.451 120.397 119.950 -0.006 0.000 2.171 24 F HA 0.063 4.589 4.527 -0.001 0.000 0.300 24 F C 2.797 178.533 175.800 -0.107 0.000 1.090 24 F CA 1.477 59.407 58.000 -0.116 0.000 1.293 24 F CB -0.126 38.796 39.000 -0.130 0.000 1.013 24 F HN -0.001 nan 8.300 nan 0.000 0.486 25 R N 0.552 121.194 120.500 0.236 0.000 2.073 25 R HA -0.169 4.171 4.340 -0.001 0.000 0.234 25 R C 2.267 178.651 176.300 0.139 0.000 1.134 25 R CA 1.461 57.705 56.100 0.241 0.000 0.952 25 R CB -0.706 29.569 30.300 -0.041 0.000 0.850 25 R HN 0.316 nan 8.270 nan 0.000 0.433 26 L N 0.268 121.568 121.223 0.129 0.000 2.012 26 L HA -0.211 4.129 4.340 -0.001 0.000 0.210 26 L C 2.728 179.609 176.870 0.017 0.000 1.073 26 L CA 1.497 56.413 54.840 0.127 0.000 0.748 26 L CB -0.589 41.526 42.059 0.093 0.000 0.891 26 L HN 0.323 nan 8.230 nan 0.000 0.431 27 A N 0.109 122.886 122.820 -0.071 0.000 1.851 27 A HA -0.200 4.120 4.320 -0.001 0.000 0.216 27 A C 2.168 179.703 177.584 -0.081 0.000 1.195 27 A CA 1.592 53.557 52.037 -0.120 0.000 0.622 27 A CB -0.781 18.091 19.000 -0.214 0.000 0.831 27 A HN 0.348 nan 8.150 nan 0.000 0.444 28 L N -1.121 120.012 121.223 -0.150 0.000 2.056 28 L HA -0.159 4.181 4.340 -0.001 0.000 0.207 28 L C 2.579 179.441 176.870 -0.014 0.000 1.078 28 L CA 1.835 56.555 54.840 -0.200 0.000 0.749 28 L CB -0.995 40.608 42.059 -0.760 0.000 0.901 28 L HN 0.560 nan 8.230 nan 0.000 0.433 29 E N 0.450 120.706 120.200 0.093 0.000 2.160 29 E HA -0.220 4.130 4.350 -0.001 0.000 0.195 29 E C 2.220 178.888 176.600 0.114 0.000 0.991 29 E CA 1.531 58.039 56.400 0.181 0.000 0.810 29 E CB 0.127 29.952 29.700 0.209 0.000 0.742 29 E HN 0.483 nan 8.360 nan 0.000 0.466 30 S N -0.938 114.805 115.700 0.072 0.000 2.481 30 S HA -0.088 4.382 4.470 -0.001 0.000 0.231 30 S C 1.778 176.417 174.600 0.064 0.000 0.996 30 S CA 0.675 58.909 58.200 0.057 0.000 0.942 30 S CB -0.113 63.100 63.200 0.022 0.000 0.768 30 S HN 0.307 nan 8.310 nan 0.000 0.520 31 C N 1.250 120.590 119.300 0.068 0.000 2.673 31 C HA 0.638 5.098 4.460 -0.001 0.000 0.274 31 C C 2.019 177.057 174.990 0.079 0.000 1.276 31 C CA -0.153 58.914 59.018 0.082 0.000 1.701 31 C CB -1.164 26.620 27.740 0.075 0.000 1.836 31 C HN 0.876 nan 8.230 nan 0.000 0.596 32 G N 0.404 109.259 108.800 0.091 0.000 2.194 32 G HA2 -0.066 3.894 3.960 -0.001 0.000 0.236 32 G HA3 -0.066 3.894 3.960 -0.001 0.000 0.236 32 G C 0.233 175.207 174.900 0.123 0.000 0.987 32 G CA 0.176 45.332 45.100 0.094 0.000 0.635 32 G HN 0.832 nan 8.290 nan 0.000 0.520 33 A N 0.201 123.120 122.820 0.164 0.000 2.296 33 A HA 0.687 5.007 4.320 -0.001 0.000 0.264 33 A C 0.432 178.202 177.584 0.310 0.000 1.097 33 A CA 0.680 52.870 52.037 0.255 0.000 0.811 33 A CB 0.326 19.523 19.000 0.328 0.000 1.072 33 A HN 1.340 nan 8.150 nan 0.000 0.495 34 E N -0.363 119.993 120.200 0.260 0.000 2.224 34 E HA 0.438 4.788 4.350 -0.001 0.000 0.265 34 E C -0.952 175.508 176.600 -0.234 0.000 0.878 34 E CA -0.739 55.711 56.400 0.083 0.000 0.759 34 E CB 1.320 31.045 29.700 0.042 0.000 1.164 34 E HN 0.577 nan 8.360 nan 0.000 0.414 35 C N 4.559 123.547 119.300 -0.520 0.000 2.555 35 C HA 0.250 4.709 4.460 -0.001 0.000 0.385 35 C C 1.396 176.126 174.990 -0.432 0.000 1.296 35 C CA -0.021 58.390 59.018 -1.011 0.000 1.757 35 C CB -0.653 26.574 27.740 -0.856 0.000 2.445 35 C HN 0.759 nan 8.230 nan 0.000 0.571 36 V N 4.390 124.101 119.914 -0.338 0.000 3.650 36 V HA 0.362 4.482 4.120 -0.001 0.000 0.271 36 V C -0.061 176.039 176.094 0.011 0.000 1.281 36 V CA 0.309 62.543 62.300 -0.109 0.000 1.120 36 V CB -1.002 30.796 31.823 -0.042 0.000 0.856 36 V HN 0.878 nan 8.190 nan 0.000 0.443 37 Y N 0.480 120.650 120.300 -0.216 0.000 2.565 37 Y HA 0.630 5.180 4.550 -0.001 0.000 0.330 37 Y C -0.874 174.919 175.900 -0.178 0.000 1.150 37 Y CA -0.307 57.693 58.100 -0.166 0.000 1.055 37 Y CB 1.679 40.038 38.460 -0.169 0.000 1.337 37 Y HN 0.223 nan 8.280 nan 0.000 0.457 38 S N 5.089 120.250 115.700 -0.900 0.000 2.546 38 S HA 0.620 5.089 4.470 -0.001 0.000 0.274 38 S C -1.981 172.011 174.600 -1.013 0.000 1.121 38 S CA -0.887 56.866 58.200 -0.745 0.000 0.887 38 S CB 2.238 65.144 63.200 -0.491 0.000 1.094 38 S HN 0.793 nan 8.310 nan 0.000 0.474 39 N N 0.782 119.061 118.700 -0.702 0.000 2.310 39 N HA 0.508 5.247 4.740 -0.001 0.000 0.292 39 N C -2.011 173.264 175.510 -0.392 0.000 1.049 39 N CA -0.078 52.651 53.050 -0.534 0.000 0.849 39 N CB 2.213 40.436 38.487 -0.439 0.000 1.532 39 N HN 0.861 nan 8.380 nan 0.000 0.479 40 E N 3.338 123.388 120.200 -0.250 0.000 2.506 40 E HA 0.162 4.512 4.350 -0.001 0.000 0.308 40 E C -0.241 176.421 176.600 0.103 0.000 0.931 40 E CA -0.638 55.711 56.400 -0.086 0.000 0.800 40 E CB -0.083 29.539 29.700 -0.131 0.000 1.292 40 E HN 0.525 nan 8.360 nan 0.000 0.401 41 W N 4.011 125.295 121.300 -0.027 0.000 2.737 41 W HA 0.340 4.999 4.660 -0.001 0.000 0.262 41 W C 0.110 176.624 176.519 -0.009 0.000 1.282 41 W CA 0.226 57.562 57.345 -0.014 0.000 1.386 41 W CB -0.494 28.977 29.460 0.018 0.000 1.099 41 W HN 0.497 nan 8.180 nan 0.000 0.621 42 D N 2.897 123.524 120.400 0.379 0.000 2.382 42 D HA -0.065 4.575 4.640 -0.001 0.000 0.259 42 D C 1.405 177.710 176.300 0.010 0.000 1.224 42 D CA 0.346 54.399 54.000 0.088 0.000 0.894 42 D CB 1.258 42.170 40.800 0.187 0.000 1.127 42 D HN 0.130 nan 8.370 nan 0.000 0.487 43 K N 3.724 124.037 120.400 -0.144 0.000 2.034 43 K HA -0.279 4.041 4.320 -0.001 0.000 0.214 43 K C 1.281 177.769 176.600 -0.185 0.000 1.051 43 K CA 1.690 57.830 56.287 -0.245 0.000 0.931 43 K CB -0.202 32.000 32.500 -0.497 0.000 0.715 43 K HN 0.504 nan 8.250 nan 0.000 0.446 44 Y N 0.188 120.477 120.300 -0.017 0.000 2.293 44 Y HA -0.068 4.482 4.550 -0.001 0.000 0.291 44 Y C 2.445 178.340 175.900 -0.009 0.000 1.137 44 Y CA 0.986 59.049 58.100 -0.060 0.000 1.202 44 Y CB -0.544 37.743 38.460 -0.288 0.000 0.990 44 Y HN 0.255 nan 8.280 nan 0.000 0.537 45 A N -0.049 122.859 122.820 0.148 0.000 1.929 45 A HA -0.192 4.127 4.320 -0.001 0.000 0.216 45 A C 2.100 179.793 177.584 0.181 0.000 1.176 45 A CA 1.353 53.478 52.037 0.146 0.000 0.628 45 A CB -0.566 18.512 19.000 0.131 0.000 0.816 45 A HN 0.499 nan 8.150 nan 0.000 0.444 46 Q N -0.278 119.598 119.800 0.127 0.000 2.084 46 Q HA -0.207 4.132 4.340 -0.001 0.000 0.202 46 Q C 1.910 178.016 176.000 0.176 0.000 0.978 46 Q CA 1.667 57.542 55.803 0.120 0.000 0.844 46 Q CB -0.222 28.547 28.738 0.051 0.000 0.898 46 Q HN 0.760 nan 8.270 nan 0.000 0.426 47 E N 0.017 120.322 120.200 0.174 0.000 2.110 47 E HA -0.172 4.178 4.350 -0.001 0.000 0.193 47 E C 2.071 178.773 176.600 0.170 0.000 0.988 47 E CA 1.617 58.119 56.400 0.170 0.000 0.804 47 E CB 0.012 29.845 29.700 0.222 0.000 0.745 47 E HN 0.217 nan 8.360 nan 0.000 0.458 48 V N 0.088 120.155 119.914 0.255 0.000 2.379 48 V HA -0.230 3.890 4.120 -0.001 0.000 0.245 48 V C 2.042 178.238 176.094 0.170 0.000 1.044 48 V CA 1.477 63.881 62.300 0.174 0.000 1.036 48 V CB -0.822 31.139 31.823 0.230 0.000 0.664 48 V HN 0.222 nan 8.190 nan 0.000 0.453 49 Y N 1.227 121.631 120.300 0.174 0.000 2.207 49 Y HA -0.248 4.301 4.550 -0.001 0.000 0.287 49 Y C 2.709 178.738 175.900 0.215 0.000 1.156 49 Y CA 2.297 60.576 58.100 0.298 0.000 1.182 49 Y CB 0.038 38.661 38.460 0.271 0.000 0.979 49 Y HN 0.351 nan 8.280 nan 0.000 0.521 50 E N -0.408 119.947 120.200 0.259 0.000 2.046 50 E HA -0.240 4.110 4.350 -0.001 0.000 0.190 50 E C 2.333 178.925 176.600 -0.014 0.000 0.982 50 E CA 1.083 57.560 56.400 0.129 0.000 0.800 50 E CB -0.229 29.537 29.700 0.109 0.000 0.756 50 E HN 0.517 nan 8.360 nan 0.000 0.449 51 M N 0.636 120.201 119.600 -0.059 0.000 2.106 51 M HA -0.197 4.283 4.480 -0.001 0.000 0.259 51 M C 1.382 177.516 176.300 -0.277 0.000 1.068 51 M CA 1.557 56.768 55.300 -0.149 0.000 1.100 51 M CB 0.056 32.558 32.600 -0.163 0.000 1.351 51 M HN 0.096 nan 8.290 nan 0.000 0.404 52 N N -1.432 117.002 118.700 -0.443 0.000 2.388 52 N HA 0.040 4.780 4.740 -0.001 0.000 0.176 52 N C 0.545 175.501 175.510 -0.923 0.000 1.062 52 N CA 0.899 53.474 53.050 -0.793 0.000 0.895 52 N CB 0.422 38.155 38.487 -1.257 0.000 1.018 52 N HN 0.345 nan 8.380 nan 0.000 0.456 53 F N -0.760 119.061 119.950 -0.216 0.000 2.767 53 F HA 0.351 4.877 4.527 -0.001 0.000 0.323 53 F C 1.666 177.401 175.800 -0.109 0.000 1.091 53 F CA 0.026 57.901 58.000 -0.208 0.000 1.192 53 F CB 0.366 39.113 39.000 -0.421 0.000 1.056 53 F HN -0.042 nan 8.300 nan 0.000 0.571 54 G N 0.548 109.376 108.800 0.047 0.000 2.179 54 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.260 54 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.260 54 G C 0.165 175.119 174.900 0.091 0.000 0.977 54 G CA 0.171 45.301 45.100 0.050 0.000 0.641 54 G HN 0.387 nan 8.290 nan 0.000 0.533 55 E N -0.234 120.061 120.200 0.159 0.000 2.221 55 E HA 0.571 4.920 4.350 -0.001 0.000 0.268 55 E C -0.331 176.413 176.600 0.240 0.000 0.933 55 E CA -0.871 55.636 56.400 0.178 0.000 0.809 55 E CB 1.750 31.578 29.700 0.213 0.000 1.190 55 E HN 0.178 nan 8.360 nan 0.000 0.406 56 K N 2.914 123.397 120.400 0.139 0.000 2.394 56 K HA 0.360 4.679 4.320 -0.001 0.000 0.260 56 K C -2.631 173.972 176.600 0.005 0.000 0.967 56 K CA -2.000 54.347 56.287 0.100 0.000 0.855 56 K CB 1.046 33.580 32.500 0.056 0.000 1.101 56 K HN 0.141 nan 8.250 nan 0.000 0.433 57 P HA -0.041 nan 4.420 nan 0.000 0.269 57 P C -0.658 176.532 177.300 -0.183 0.000 1.217 57 P CA -0.186 62.752 63.100 -0.269 0.000 0.783 57 P CB 0.613 32.067 31.700 -0.411 0.000 0.898 58 E N -0.041 120.011 120.200 -0.246 0.000 2.369 58 E HA 0.367 4.717 4.350 -0.001 0.000 0.255 58 E C 0.760 177.322 176.600 -0.063 0.000 1.172 58 E CA -0.479 55.860 56.400 -0.102 0.000 0.932 58 E CB 0.294 29.976 29.700 -0.029 0.000 1.040 58 E HN 0.546 nan 8.360 nan 0.000 0.454 59 G N 0.441 109.247 108.800 0.011 0.000 2.509 59 G HA2 -0.027 3.933 3.960 -0.001 0.000 0.269 59 G HA3 -0.027 3.933 3.960 -0.001 0.000 0.269 59 G C -0.531 174.418 174.900 0.082 0.000 1.416 59 G CA -0.397 44.748 45.100 0.074 0.000 1.052 59 G HN 0.679 nan 8.290 nan 0.000 0.542 60 D N -0.542 119.976 120.400 0.197 0.000 4.368 60 D HA -0.150 4.490 4.640 -0.001 0.000 0.202 60 D C 1.480 177.781 176.300 0.002 0.000 1.209 60 D CA -0.029 54.068 54.000 0.161 0.000 0.766 60 D CB 0.098 41.086 40.800 0.312 0.000 1.226 60 D HN 0.180 nan 8.370 nan 0.000 0.663 61 I N 3.974 124.468 120.570 -0.126 0.000 2.335 61 I HA -0.256 3.914 4.170 -0.001 0.000 0.251 61 I C 2.134 178.207 176.117 -0.073 0.000 1.129 61 I CA 1.490 62.706 61.300 -0.139 0.000 1.402 61 I CB -0.226 37.600 38.000 -0.289 0.000 1.069 61 I HN 0.438 nan 8.210 nan 0.000 0.424 62 T N 0.954 115.477 114.554 -0.052 0.000 2.759 62 T HA -0.234 4.116 4.350 -0.001 0.000 0.269 62 T C 1.162 175.868 174.700 0.011 0.000 1.042 62 T CA 1.734 63.831 62.100 -0.006 0.000 1.140 62 T CB -0.298 68.581 68.868 0.020 0.000 0.864 62 T HN 0.675 nan 8.240 nan 0.000 0.455 63 Q N 0.708 120.523 119.800 0.025 0.000 2.640 63 Q HA 0.468 4.807 4.340 -0.001 0.000 0.389 63 Q C -1.059 174.950 176.000 0.014 0.000 1.012 63 Q CA -0.329 55.490 55.803 0.026 0.000 1.060 63 Q CB 0.296 29.062 28.738 0.046 0.000 1.332 63 Q HN 0.168 nan 8.270 nan 0.000 0.418 64 V N 1.986 121.898 119.914 -0.004 0.000 2.531 64 V HA 0.191 4.311 4.120 -0.001 0.000 0.301 64 V C -0.321 175.755 176.094 -0.030 0.000 1.034 64 V CA -1.013 61.280 62.300 -0.012 0.000 0.865 64 V CB 1.809 33.625 31.823 -0.011 0.000 0.995 64 V HN 0.506 nan 8.190 nan 0.000 0.424 65 N N 4.493 123.174 118.700 -0.031 0.000 2.416 65 N HA -0.013 4.726 4.740 -0.001 0.000 0.271 65 N C 1.561 177.033 175.510 -0.063 0.000 1.245 65 N CA 0.113 53.139 53.050 -0.039 0.000 0.940 65 N CB 0.854 39.322 38.487 -0.032 0.000 1.175 65 N HN 0.820 nan 8.380 nan 0.000 0.483 66 E N 4.396 124.559 120.200 -0.063 0.000 2.187 66 E HA -0.287 4.063 4.350 -0.001 0.000 0.199 66 E C 0.471 177.022 176.600 -0.082 0.000 1.004 66 E CA 1.471 57.824 56.400 -0.078 0.000 0.813 66 E CB -0.198 29.467 29.700 -0.059 0.000 0.736 66 E HN 0.628 nan 8.360 nan 0.000 0.468 67 K N 0.365 120.727 120.400 -0.064 0.000 2.147 67 K HA -0.042 4.277 4.320 -0.001 0.000 0.205 67 K C 2.093 178.645 176.600 -0.079 0.000 1.049 67 K CA 1.612 57.864 56.287 -0.059 0.000 0.936 67 K CB -0.277 32.197 32.500 -0.043 0.000 0.722 67 K HN 0.114 nan 8.250 nan 0.000 0.446 68 T N 1.528 116.024 114.554 -0.096 0.000 3.077 68 T HA -0.007 4.342 4.350 -0.001 0.000 0.269 68 T C 0.780 175.353 174.700 -0.212 0.000 1.146 68 T CA 0.612 62.640 62.100 -0.119 0.000 1.091 68 T CB -0.214 68.595 68.868 -0.098 0.000 0.892 68 T HN 0.111 nan 8.240 nan 0.000 0.533 69 I N 2.399 122.821 120.570 -0.246 0.000 2.371 69 I HA 0.224 4.394 4.170 -0.001 0.000 0.290 69 I C -2.246 173.758 176.117 -0.189 0.000 1.028 69 I CA -2.773 58.298 61.300 -0.381 0.000 1.345 69 I CB 1.061 38.834 38.000 -0.377 0.000 1.407 69 I HN -0.170 nan 8.210 nan 0.000 0.501 70 P HA -0.076 nan 4.420 nan 0.000 0.267 70 P C -0.856 176.480 177.300 0.061 0.000 1.195 70 P CA 0.038 63.108 63.100 -0.050 0.000 0.773 70 P CB 0.326 32.001 31.700 -0.041 0.000 0.837 71 D N 2.050 122.468 120.400 0.030 0.000 2.493 71 D HA 0.020 4.660 4.640 -0.001 0.000 0.240 71 D C 0.287 176.633 176.300 0.078 0.000 1.142 71 D CA 0.901 54.906 54.000 0.008 0.000 0.872 71 D CB 0.103 40.895 40.800 -0.014 0.000 1.173 71 D HN 0.607 nan 8.370 nan 0.000 0.467 72 H N -1.938 117.135 119.070 0.004 0.000 2.980 72 H HA 0.332 4.887 4.556 -0.001 0.000 0.367 72 H C -0.596 174.771 175.328 0.066 0.000 1.206 72 H CA -0.858 55.210 56.048 0.034 0.000 1.126 72 H CB 1.486 31.268 29.762 0.033 0.000 1.838 72 H HN 0.046 nan 8.280 nan 0.000 0.552 73 D N 0.783 121.285 120.400 0.170 0.000 2.380 73 D HA 0.173 4.813 4.640 -0.001 0.000 0.212 73 D C 0.199 176.624 176.300 0.208 0.000 1.021 73 D CA 0.817 54.896 54.000 0.131 0.000 0.884 73 D CB 1.280 42.157 40.800 0.129 0.000 1.001 73 D HN 0.371 nan 8.370 nan 0.000 0.506 74 I N 1.325 122.091 120.570 0.326 0.000 2.582 74 I HA 0.291 4.461 4.170 -0.001 0.000 0.292 74 I C -1.005 175.323 176.117 0.352 0.000 1.066 74 I CA -0.794 60.688 61.300 0.304 0.000 1.053 74 I CB 3.267 41.428 38.000 0.268 0.000 1.241 74 I HN -0.216 nan 8.210 nan 0.000 0.421 75 L N 6.022 127.391 121.223 0.245 0.000 2.325 75 L HA 0.585 4.924 4.340 -0.001 0.000 0.281 75 L C -1.152 175.732 176.870 0.023 0.000 1.004 75 L CA -0.153 54.758 54.840 0.118 0.000 0.823 75 L CB 1.037 43.164 42.059 0.114 0.000 1.236 75 L HN 0.672 nan 8.230 nan 0.000 0.415 76 C N 4.691 123.926 119.300 -0.109 0.000 2.329 76 C HA 0.927 5.387 4.460 -0.001 0.000 0.329 76 C C 0.194 174.867 174.990 -0.529 0.000 1.275 76 C CA -0.483 58.233 59.018 -0.503 0.000 1.726 76 C CB 0.579 27.915 27.740 -0.675 0.000 2.291 76 C HN 0.898 nan 8.230 nan 0.000 0.514 77 A N 1.946 124.411 122.820 -0.591 0.000 2.480 77 A HA 0.673 4.993 4.320 -0.001 0.000 0.289 77 A C -0.259 177.303 177.584 -0.037 0.000 1.044 77 A CA -0.119 51.849 52.037 -0.115 0.000 0.761 77 A CB 0.502 19.646 19.000 0.241 0.000 1.289 77 A HN 1.164 nan 8.150 nan 0.000 0.401 78 G N 2.675 111.493 108.800 0.030 0.000 3.963 78 G HA2 0.527 4.487 3.960 -0.001 0.000 0.315 78 G HA3 0.527 4.487 3.960 -0.001 0.000 0.315 78 G C 0.066 174.833 174.900 -0.222 0.000 1.254 78 G CA -0.490 44.598 45.100 -0.019 0.000 1.395 78 G HN 1.009 nan 8.290 nan 0.000 0.538 79 F N 0.791 120.503 119.950 -0.398 0.000 2.586 79 F HA 0.441 4.968 4.527 -0.001 0.000 0.344 79 F C -2.116 173.382 175.800 -0.504 0.000 1.188 79 F CA -3.341 54.142 58.000 -0.863 0.000 1.359 79 F CB -0.781 37.801 39.000 -0.697 0.000 1.129 79 F HN 0.042 nan 8.300 nan 0.000 0.609 80 P HA -0.074 nan 4.420 nan 0.000 0.261 80 P C 0.318 177.576 177.300 -0.069 0.000 1.165 80 P CA 0.385 63.395 63.100 -0.150 0.000 0.759 80 P CB 0.163 31.823 31.700 -0.066 0.000 0.772 81 C N 1.484 120.755 119.300 -0.048 0.000 3.183 81 C HA 0.234 4.693 4.460 -0.001 0.000 0.285 81 C C 1.750 176.777 174.990 0.062 0.000 1.313 81 C CA -0.087 58.942 59.018 0.019 0.000 1.711 81 C CB -1.149 26.544 27.740 -0.079 0.000 2.135 81 C HN 0.427 nan 8.230 nan 0.000 0.651 82 Q N 2.839 122.648 119.800 0.015 0.000 2.020 82 Q HA 0.051 4.390 4.340 -0.001 0.000 0.202 82 Q C 2.439 178.355 176.000 -0.139 0.000 0.982 82 Q CA 2.346 58.125 55.803 -0.040 0.000 0.838 82 Q CB -0.567 28.129 28.738 -0.069 0.000 0.899 82 Q HN 0.745 nan 8.270 nan 0.000 0.423 83 A N -0.863 121.786 122.820 -0.286 0.000 2.259 83 A HA -0.080 4.240 4.320 -0.001 0.000 0.212 83 A C 0.887 177.879 177.584 -0.986 0.000 1.178 83 A CA 1.031 52.692 52.037 -0.626 0.000 0.734 83 A CB -0.423 18.098 19.000 -0.799 0.000 0.774 83 A HN 0.395 nan 8.150 nan 0.000 0.481 84 F N -1.896 117.963 119.950 -0.151 0.000 2.834 84 F HA 0.261 4.787 4.527 -0.001 0.000 0.332 84 F C 1.248 177.015 175.800 -0.056 0.000 1.056 84 F CA -0.015 57.864 58.000 -0.202 0.000 1.178 84 F CB -0.229 38.706 39.000 -0.108 0.000 1.037 84 F HN 0.035 nan 8.300 nan 0.000 0.580 85 S N 1.789 117.550 115.700 0.102 0.000 2.558 85 S HA 0.044 4.513 4.470 -0.001 0.000 0.288 85 S C 1.487 176.122 174.600 0.058 0.000 1.318 85 S CA -0.353 57.890 58.200 0.071 0.000 1.056 85 S CB 0.361 63.587 63.200 0.043 0.000 0.853 85 S HN 0.393 nan 8.310 nan 0.000 0.505 86 I N 4.038 124.642 120.570 0.057 0.000 2.700 86 I HA -0.082 4.088 4.170 -0.001 0.000 0.261 86 I C 2.008 178.145 176.117 0.033 0.000 1.219 86 I CA 0.991 62.319 61.300 0.048 0.000 1.463 86 I CB -0.216 37.809 38.000 0.040 0.000 1.092 86 I HN 0.690 nan 8.210 nan 0.000 0.452 87 S N -0.184 115.534 115.700 0.031 0.000 2.558 87 S HA 0.185 4.655 4.470 -0.001 0.000 0.217 87 S C 0.723 175.332 174.600 0.016 0.000 0.975 87 S CA 0.395 58.611 58.200 0.027 0.000 0.912 87 S CB -0.149 63.072 63.200 0.035 0.000 0.776 87 S HN 0.596 nan 8.310 nan 0.000 0.526 88 G N 0.234 109.037 108.800 0.005 0.000 3.211 88 G HA2 0.490 4.450 3.960 -0.001 0.000 0.262 88 G HA3 0.490 4.450 3.960 -0.001 0.000 0.262 88 G C -1.479 173.411 174.900 -0.018 0.000 1.352 88 G CA -0.888 44.203 45.100 -0.015 0.000 1.004 88 G HN 0.276 nan 8.290 nan 0.000 0.559 89 K N 1.006 121.386 120.400 -0.033 0.000 2.292 89 K HA 0.134 4.453 4.320 -0.001 0.000 0.290 89 K C -0.012 176.563 176.600 -0.043 0.000 1.083 89 K CA 0.070 56.340 56.287 -0.029 0.000 0.918 89 K CB 1.148 33.629 32.500 -0.033 0.000 1.089 89 K HN 0.385 nan 8.250 nan 0.000 0.473 90 Q N 2.612 122.403 119.800 -0.014 0.000 2.634 90 Q HA -0.050 4.289 4.340 -0.001 0.000 0.222 90 Q C 0.254 176.261 176.000 0.012 0.000 1.004 90 Q CA 0.304 56.111 55.803 0.006 0.000 0.965 90 Q CB -0.197 28.616 28.738 0.125 0.000 1.586 90 Q HN 0.362 nan 8.270 nan 0.000 0.409 91 K N 0.359 120.710 120.400 -0.081 0.000 2.519 91 K HA -0.087 4.233 4.320 -0.001 0.000 0.196 91 K C 1.242 177.768 176.600 -0.125 0.000 1.041 91 K CA 0.364 56.610 56.287 -0.068 0.000 0.954 91 K CB -0.227 32.238 32.500 -0.059 0.000 0.774 91 K HN 0.621 nan 8.250 nan 0.000 0.480 92 G N 1.790 110.352 108.800 -0.396 0.000 2.627 92 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.312 92 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.312 92 G C 0.564 175.226 174.900 -0.396 0.000 1.299 92 G CA 0.552 45.203 45.100 -0.749 0.000 0.989 92 G HN 0.207 nan 8.290 nan 0.000 0.547 93 F N 1.698 121.701 119.950 0.088 0.000 2.373 93 F HA 0.053 4.580 4.527 -0.001 0.000 0.300 93 F C 2.720 178.594 175.800 0.123 0.000 1.080 93 F CA 1.934 60.056 58.000 0.203 0.000 1.417 93 F CB -0.427 38.769 39.000 0.327 0.000 1.070 93 F HN 0.549 nan 8.300 nan 0.000 0.546 94 E N -0.798 119.525 120.200 0.206 0.000 2.358 94 E HA -0.102 4.247 4.350 -0.001 0.000 0.195 94 E C 0.716 177.362 176.600 0.077 0.000 1.010 94 E CA 0.184 56.662 56.400 0.131 0.000 0.856 94 E CB -0.056 29.696 29.700 0.087 0.000 0.795 94 E HN 0.191 nan 8.360 nan 0.000 0.504 95 D N 0.255 120.672 120.400 0.028 0.000 2.382 95 D HA -0.008 4.631 4.640 -0.001 0.000 0.245 95 D C 0.942 177.271 176.300 0.048 0.000 1.120 95 D CA 0.060 54.055 54.000 -0.008 0.000 0.890 95 D CB 1.312 42.046 40.800 -0.111 0.000 1.201 95 D HN -0.049 nan 8.370 nan 0.000 0.433 96 S N 3.609 119.339 115.700 0.049 0.000 2.420 96 S HA -0.215 4.254 4.470 -0.001 0.000 0.237 96 S C 1.244 175.904 174.600 0.099 0.000 1.023 96 S CA 0.962 59.211 58.200 0.081 0.000 0.991 96 S CB -0.066 63.180 63.200 0.077 0.000 0.792 96 S HN 0.507 nan 8.310 nan 0.000 0.488 97 R N 0.896 121.437 120.500 0.069 0.000 2.552 97 R HA 0.413 4.753 4.340 -0.001 0.000 0.314 97 R C 1.493 177.847 176.300 0.090 0.000 1.041 97 R CA 0.407 56.554 56.100 0.078 0.000 1.076 97 R CB -0.001 30.334 30.300 0.058 0.000 1.290 97 R HN 0.395 nan 8.270 nan 0.000 0.563 98 G N -0.366 108.506 108.800 0.121 0.000 3.159 98 G HA2 -0.103 3.857 3.960 -0.001 0.000 0.232 98 G HA3 -0.103 3.857 3.960 -0.001 0.000 0.232 98 G C 1.071 176.281 174.900 0.516 0.000 1.116 98 G CA 0.225 45.450 45.100 0.209 0.000 0.767 98 G HN 0.359 nan 8.290 nan 0.000 0.547 99 T N -1.027 113.765 114.554 0.398 0.000 3.081 99 T HA 0.171 4.521 4.350 -0.001 0.000 0.250 99 T C 2.122 176.960 174.700 0.231 0.000 1.100 99 T CA -0.217 62.150 62.100 0.446 0.000 1.038 99 T CB -0.012 69.110 68.868 0.422 0.000 0.962 99 T HN -0.039 nan 8.240 nan 0.000 0.516 100 L N 0.648 121.963 121.223 0.154 0.000 2.137 100 L HA -0.046 4.294 4.340 -0.001 0.000 0.213 100 L C 2.126 178.937 176.870 -0.099 0.000 1.085 100 L CA 1.609 56.495 54.840 0.076 0.000 0.760 100 L CB -1.633 40.459 42.059 0.056 0.000 0.893 100 L HN 0.363 nan 8.230 nan 0.000 0.434 101 F N 0.509 120.162 119.950 -0.495 0.000 2.161 101 F HA -0.256 4.271 4.527 -0.001 0.000 0.300 101 F C 2.198 177.657 175.800 -0.568 0.000 1.089 101 F CA 1.249 58.759 58.000 -0.816 0.000 1.282 101 F CB -0.404 37.999 39.000 -0.995 0.000 1.010 101 F HN -0.044 nan 8.300 nan 0.000 0.485 102 F N 0.995 120.828 119.950 -0.194 0.000 2.293 102 F HA -0.101 4.425 4.527 -0.001 0.000 0.300 102 F C 2.059 177.700 175.800 -0.264 0.000 1.086 102 F CA 1.447 59.283 58.000 -0.273 0.000 1.375 102 F CB -1.292 37.641 39.000 -0.112 0.000 1.045 102 F HN 0.031 nan 8.300 nan 0.000 0.516 103 D N 0.252 120.610 120.400 -0.070 0.000 2.149 103 D HA -0.114 4.526 4.640 -0.001 0.000 0.201 103 D C 2.372 178.574 176.300 -0.163 0.000 0.972 103 D CA 0.957 54.916 54.000 -0.067 0.000 0.835 103 D CB -0.194 40.600 40.800 -0.009 0.000 0.966 103 D HN 0.183 nan 8.370 nan 0.000 0.476 104 I N 1.058 121.465 120.570 -0.272 0.000 2.163 104 I HA -0.294 3.876 4.170 -0.001 0.000 0.243 104 I C 2.421 178.312 176.117 -0.376 0.000 1.085 104 I CA 1.001 62.111 61.300 -0.317 0.000 1.347 104 I CB -0.242 37.504 38.000 -0.423 0.000 1.044 104 I HN 0.013 nan 8.210 nan 0.000 0.408 105 A N 1.564 124.044 122.820 -0.568 0.000 1.940 105 A HA -0.240 4.080 4.320 -0.001 0.000 0.219 105 A C 2.309 179.780 177.584 -0.189 0.000 1.176 105 A CA 1.946 53.737 52.037 -0.410 0.000 0.631 105 A CB -0.673 18.080 19.000 -0.413 0.000 0.814 105 A HN 0.505 nan 8.150 nan 0.000 0.446 106 R N -0.380 120.036 120.500 -0.141 0.000 2.115 106 R HA 0.088 4.428 4.340 -0.001 0.000 0.230 106 R C 1.837 178.095 176.300 -0.071 0.000 1.111 106 R CA 1.462 57.514 56.100 -0.079 0.000 0.976 106 R CB -0.627 29.640 30.300 -0.056 0.000 0.870 106 R HN 0.486 nan 8.270 nan 0.000 0.445 107 I N 1.185 121.702 120.570 -0.090 0.000 2.315 107 I HA -0.204 3.966 4.170 -0.001 0.000 0.248 107 I C 2.192 178.298 176.117 -0.018 0.000 1.117 107 I CA 0.908 62.174 61.300 -0.056 0.000 1.404 107 I CB -0.091 37.863 38.000 -0.076 0.000 1.071 107 I HN -0.013 nan 8.210 nan 0.000 0.419 108 V N 0.828 120.707 119.914 -0.058 0.000 2.270 108 V HA -0.280 3.840 4.120 -0.001 0.000 0.245 108 V C 2.632 178.739 176.094 0.021 0.000 1.043 108 V CA 1.929 64.207 62.300 -0.037 0.000 1.014 108 V CB -0.750 30.980 31.823 -0.155 0.000 0.645 108 V HN 0.421 nan 8.190 nan 0.000 0.447 109 R N 0.148 120.650 120.500 0.003 0.000 2.113 109 R HA -0.309 4.030 4.340 -0.001 0.000 0.244 109 R C 2.308 178.622 176.300 0.024 0.000 1.142 109 R CA 2.626 58.744 56.100 0.030 0.000 0.953 109 R CB -0.277 30.024 30.300 0.002 0.000 0.860 109 R HN 0.626 nan 8.270 nan 0.000 0.438 110 E N 0.336 120.537 120.200 0.002 0.000 2.028 110 E HA -0.127 4.222 4.350 -0.001 0.000 0.190 110 E C 1.694 178.290 176.600 -0.008 0.000 0.984 110 E CA 1.437 57.833 56.400 -0.006 0.000 0.800 110 E CB 0.069 29.758 29.700 -0.018 0.000 0.758 110 E HN 0.093 nan 8.360 nan 0.000 0.448 111 K N 0.644 121.042 120.400 -0.004 0.000 2.296 111 K HA 0.012 4.332 4.320 -0.001 0.000 0.200 111 K C -0.032 176.517 176.600 -0.086 0.000 1.048 111 K CA 0.418 56.676 56.287 -0.048 0.000 0.966 111 K CB 0.115 32.620 32.500 0.008 0.000 0.754 111 K HN 0.081 nan 8.250 nan 0.000 0.466 112 K N 1.204 121.610 120.400 0.011 0.000 3.730 112 K HA -0.148 4.171 4.320 -0.001 0.000 0.276 112 K C -2.464 174.169 176.600 0.055 0.000 0.904 112 K CA 0.392 56.737 56.287 0.095 0.000 0.741 112 K CB -1.556 30.971 32.500 0.044 0.000 1.542 112 K HN 0.301 nan 8.250 nan 0.000 0.446 113 P HA 0.043 nan 4.420 nan 0.000 0.272 113 P C 0.679 178.094 177.300 0.191 0.000 1.230 113 P CA -0.206 62.885 63.100 -0.014 0.000 0.788 113 P CB 0.696 32.409 31.700 0.022 0.000 0.949 114 K N -0.110 120.377 120.400 0.144 0.000 2.147 114 K HA 0.045 4.365 4.320 -0.001 0.000 0.205 114 K C 0.452 177.232 176.600 0.299 0.000 1.049 114 K CA 1.027 57.430 56.287 0.193 0.000 0.936 114 K CB -0.053 32.531 32.500 0.141 0.000 0.722 114 K HN 0.277 nan 8.250 nan 0.000 0.446 115 V N 1.074 121.126 119.914 0.229 0.000 2.841 115 V HA 0.253 4.373 4.120 -0.001 0.000 0.310 115 V C -0.771 175.359 176.094 0.060 0.000 1.090 115 V CA -1.021 61.347 62.300 0.113 0.000 0.930 115 V CB 2.327 34.163 31.823 0.023 0.000 1.014 115 V HN -0.243 nan 8.190 nan 0.000 0.425 116 V N 4.438 124.322 119.914 -0.050 0.000 2.495 116 V HA 0.563 4.683 4.120 -0.001 0.000 0.298 116 V C -1.060 175.066 176.094 0.054 0.000 1.031 116 V CA -0.511 61.778 62.300 -0.019 0.000 0.871 116 V CB 1.813 33.557 31.823 -0.132 0.000 0.988 116 V HN 0.689 nan 8.190 nan 0.000 0.432 117 F N 6.313 126.227 119.950 -0.061 0.000 2.577 117 F HA 0.746 5.273 4.527 -0.001 0.000 0.344 117 F C -0.603 175.224 175.800 0.046 0.000 1.145 117 F CA -1.531 56.465 58.000 -0.007 0.000 0.996 117 F CB 1.493 40.504 39.000 0.018 0.000 1.248 117 F HN 0.415 nan 8.300 nan 0.000 0.447 118 M N 4.015 123.888 119.600 0.455 0.000 2.716 118 M HA 0.491 4.971 4.480 -0.001 0.000 0.307 118 M C -0.831 175.619 176.300 0.250 0.000 1.223 118 M CA -0.755 54.715 55.300 0.285 0.000 0.871 118 M CB 2.699 35.524 32.600 0.376 0.000 1.739 118 M HN 0.450 nan 8.290 nan 0.000 0.475 119 E N 1.840 122.054 120.200 0.024 0.000 2.308 119 E HA 0.489 4.838 4.350 -0.001 0.000 0.275 119 E C -2.149 174.115 176.600 -0.561 0.000 0.890 119 E CA -0.308 55.966 56.400 -0.209 0.000 0.754 119 E CB 2.305 31.981 29.700 -0.041 0.000 1.207 119 E HN 0.815 nan 8.360 nan 0.000 0.426 120 N N 1.359 119.672 118.700 -0.645 0.000 3.277 120 N HA 0.262 5.002 4.740 -0.001 0.000 0.278 120 N C -0.726 174.511 175.510 -0.454 0.000 1.544 120 N CA -0.178 52.440 53.050 -0.720 0.000 0.869 120 N CB 1.769 39.509 38.487 -1.245 0.000 1.584 120 N HN 0.319 nan 8.380 nan 0.000 0.564 121 V N 0.287 120.020 119.914 -0.301 0.000 3.051 121 V HA 0.234 4.353 4.120 -0.001 0.000 0.306 121 V C 1.791 177.844 176.094 -0.068 0.000 1.083 121 V CA -0.111 62.105 62.300 -0.140 0.000 1.104 121 V CB 0.892 32.688 31.823 -0.044 0.000 1.027 121 V HN 0.864 nan 8.190 nan 0.000 0.483 122 K N 2.032 122.407 120.400 -0.042 0.000 2.103 122 K HA -0.249 4.071 4.320 -0.001 0.000 0.207 122 K C 1.729 178.359 176.600 0.051 0.000 1.048 122 K CA 2.343 58.628 56.287 -0.003 0.000 0.930 122 K CB -0.279 32.219 32.500 -0.004 0.000 0.716 122 K HN 0.881 nan 8.250 nan 0.000 0.444 123 N N -0.074 118.668 118.700 0.069 0.000 2.519 123 N HA -0.148 4.592 4.740 -0.001 0.000 0.186 123 N C 1.306 176.904 175.510 0.148 0.000 1.062 123 N CA 0.503 53.614 53.050 0.100 0.000 0.910 123 N CB -0.229 38.324 38.487 0.110 0.000 0.958 123 N HN 0.244 nan 8.380 nan 0.000 0.445 124 F N 0.736 120.660 119.950 -0.042 0.000 2.161 124 F HA -0.094 4.433 4.527 -0.001 0.000 0.300 124 F C 2.117 177.883 175.800 -0.057 0.000 1.089 124 F CA 1.323 59.243 58.000 -0.133 0.000 1.282 124 F CB -0.532 38.293 39.000 -0.292 0.000 1.010 124 F HN 0.121 nan 8.300 nan 0.000 0.485 125 A N -0.701 122.187 122.820 0.113 0.000 1.858 125 A HA -0.177 4.143 4.320 -0.001 0.000 0.216 125 A C 2.326 179.911 177.584 0.001 0.000 1.190 125 A CA 2.187 54.256 52.037 0.054 0.000 0.617 125 A CB -1.201 17.842 19.000 0.072 0.000 0.827 125 A HN 0.394 nan 8.150 nan 0.000 0.443 126 S N -1.275 114.438 115.700 0.022 0.000 2.470 126 S HA 0.028 4.497 4.470 -0.001 0.000 0.225 126 S C 0.832 175.427 174.600 -0.009 0.000 1.006 126 S CA 0.242 58.446 58.200 0.006 0.000 0.934 126 S CB -0.448 62.761 63.200 0.014 0.000 0.778 126 S HN 0.765 nan 8.310 nan 0.000 0.517 127 H N 2.842 121.862 119.070 -0.083 0.000 3.152 127 H HA -0.025 4.530 4.556 -0.001 0.000 0.319 127 H C 0.338 175.608 175.328 -0.097 0.000 0.994 127 H CA 1.037 57.035 56.048 -0.083 0.000 1.370 127 H CB -0.083 29.630 29.762 -0.081 0.000 1.322 127 H HN 0.038 nan 8.280 nan 0.000 0.590 128 D N 3.601 123.526 120.400 -0.792 0.000 2.686 128 D HA -0.285 4.354 4.640 -0.001 0.000 0.235 128 D C -0.722 175.449 176.300 -0.215 0.000 1.160 128 D CA 1.396 55.086 54.000 -0.516 0.000 0.645 128 D CB -1.454 39.048 40.800 -0.497 0.000 1.039 128 D HN 0.852 nan 8.370 nan 0.000 0.423 129 N N -1.394 117.211 118.700 -0.158 0.000 2.740 129 N HA -0.189 4.551 4.740 -0.001 0.000 0.248 129 N C 1.115 176.587 175.510 -0.063 0.000 1.062 129 N CA 1.732 54.732 53.050 -0.084 0.000 0.704 129 N CB -1.589 36.859 38.487 -0.064 0.000 0.968 129 N HN 0.996 nan 8.380 nan 0.000 0.547 130 G N -0.397 108.362 108.800 -0.069 0.000 2.175 130 G HA2 -0.434 3.525 3.960 -0.001 0.000 0.265 130 G HA3 -0.434 3.525 3.960 -0.001 0.000 0.265 130 G C 0.824 175.692 174.900 -0.052 0.000 0.979 130 G CA 0.985 46.053 45.100 -0.054 0.000 0.663 130 G HN 0.645 nan 8.290 nan 0.000 0.533 131 N N -0.264 118.409 118.700 -0.046 0.000 2.331 131 N HA -0.067 4.673 4.740 -0.001 0.000 0.180 131 N C 2.558 178.086 175.510 0.030 0.000 1.019 131 N CA 1.950 55.000 53.050 -0.001 0.000 0.881 131 N CB -0.032 38.466 38.487 0.018 0.000 0.972 131 N HN 0.584 nan 8.380 nan 0.000 0.435 132 T N -0.331 114.208 114.554 -0.024 0.000 2.737 132 T HA -0.126 4.224 4.350 -0.001 0.000 0.265 132 T C 1.841 176.390 174.700 -0.252 0.000 1.038 132 T CA 0.565 62.604 62.100 -0.101 0.000 1.144 132 T CB -0.508 68.103 68.868 -0.427 0.000 0.866 132 T HN 0.076 nan 8.240 nan 0.000 0.434 133 L N 1.658 122.673 121.223 -0.346 0.000 2.012 133 L HA -0.025 4.315 4.340 -0.001 0.000 0.210 133 L C 2.577 179.368 176.870 -0.132 0.000 1.073 133 L CA 1.935 56.649 54.840 -0.211 0.000 0.748 133 L CB -0.930 41.086 42.059 -0.072 0.000 0.891 133 L HN 0.342 nan 8.230 nan 0.000 0.431 134 E N -0.987 119.163 120.200 -0.084 0.000 2.070 134 E HA -0.233 4.117 4.350 -0.001 0.000 0.197 134 E C 2.104 178.663 176.600 -0.069 0.000 1.004 134 E CA 1.955 58.313 56.400 -0.070 0.000 0.805 134 E CB -0.102 29.585 29.700 -0.022 0.000 0.744 134 E HN 0.422 nan 8.360 nan 0.000 0.451 135 V N 0.281 120.198 119.914 0.005 0.000 2.407 135 V HA -0.235 3.885 4.120 -0.001 0.000 0.248 135 V C 2.304 178.395 176.094 -0.005 0.000 1.055 135 V CA 1.343 63.676 62.300 0.055 0.000 1.049 135 V CB -0.168 31.763 31.823 0.180 0.000 0.662 135 V HN 0.211 nan 8.190 nan 0.000 0.455 136 V N -0.301 119.520 119.914 -0.154 0.000 2.453 136 V HA -0.236 3.884 4.120 -0.001 0.000 0.247 136 V C 2.371 178.242 176.094 -0.372 0.000 1.048 136 V CA 2.163 64.239 62.300 -0.374 0.000 1.049 136 V CB -0.550 30.955 31.823 -0.531 0.000 0.672 136 V HN 0.556 nan 8.190 nan 0.000 0.457 137 K N 0.492 120.558 120.400 -0.557 0.000 1.973 137 K HA -0.214 4.106 4.320 -0.001 0.000 0.212 137 K C 2.094 178.486 176.600 -0.346 0.000 1.047 137 K CA 1.958 57.736 56.287 -0.848 0.000 0.937 137 K CB -0.251 31.876 32.500 -0.621 0.000 0.721 137 K HN 0.426 nan 8.250 nan 0.000 0.440 138 N N 0.374 118.974 118.700 -0.166 0.000 2.094 138 N HA -0.151 4.588 4.740 -0.001 0.000 0.191 138 N C 1.811 177.326 175.510 0.008 0.000 1.023 138 N CA 1.908 54.928 53.050 -0.051 0.000 0.857 138 N CB -0.949 37.527 38.487 -0.020 0.000 1.013 138 N HN 0.286 nan 8.380 nan 0.000 0.426 139 T N 1.405 115.989 114.554 0.051 0.000 2.684 139 T HA -0.143 4.207 4.350 -0.001 0.000 0.267 139 T C 1.956 176.726 174.700 0.116 0.000 1.036 139 T CA 1.235 63.410 62.100 0.126 0.000 1.148 139 T CB -0.194 68.848 68.868 0.290 0.000 0.863 139 T HN 0.066 nan 8.240 nan 0.000 0.436 140 M N 1.911 121.577 119.600 0.110 0.000 2.065 140 M HA -0.059 4.421 4.480 -0.001 0.000 0.259 140 M C 1.986 178.396 176.300 0.184 0.000 1.069 140 M CA 1.415 56.795 55.300 0.133 0.000 1.110 140 M CB -0.852 31.826 32.600 0.130 0.000 1.328 140 M HN 0.121 nan 8.290 nan 0.000 0.405 141 N N -0.081 118.688 118.700 0.116 0.000 2.094 141 N HA -0.238 4.501 4.740 -0.001 0.000 0.191 141 N C 1.714 177.292 175.510 0.114 0.000 1.023 141 N CA 1.691 54.815 53.050 0.122 0.000 0.857 141 N CB -0.555 37.970 38.487 0.064 0.000 1.013 141 N HN 0.590 nan 8.380 nan 0.000 0.426 142 E N 0.945 121.198 120.200 0.089 0.000 2.160 142 E HA -0.110 4.240 4.350 -0.001 0.000 0.195 142 E C 1.405 178.062 176.600 0.095 0.000 0.991 142 E CA 0.584 57.028 56.400 0.073 0.000 0.810 142 E CB 0.008 29.741 29.700 0.056 0.000 0.742 142 E HN 0.331 nan 8.360 nan 0.000 0.466 143 L N 0.628 121.945 121.223 0.157 0.000 2.627 143 L HA 0.040 4.380 4.340 -0.001 0.000 0.233 143 L C -0.071 176.937 176.870 0.229 0.000 1.144 143 L CA 0.103 55.071 54.840 0.212 0.000 0.892 143 L CB -0.077 42.144 42.059 0.269 0.000 1.039 143 L HN 0.134 nan 8.230 nan 0.000 0.442 144 D N -0.564 119.919 120.400 0.138 0.000 2.800 144 D HA -0.224 4.416 4.640 -0.001 0.000 0.248 144 D C -1.056 175.148 176.300 -0.160 0.000 1.091 144 D CA 0.707 54.700 54.000 -0.011 0.000 0.746 144 D CB -1.011 39.731 40.800 -0.098 0.000 1.062 144 D HN 0.199 nan 8.370 nan 0.000 0.431 145 Y N -0.508 119.846 120.300 0.091 0.000 2.492 145 Y HA 0.463 5.013 4.550 -0.001 0.000 0.346 145 Y C 0.575 176.567 175.900 0.154 0.000 0.997 145 Y CA -0.635 57.542 58.100 0.129 0.000 1.025 145 Y CB 1.775 40.313 38.460 0.131 0.000 1.263 145 Y HN 0.042 nan 8.280 nan 0.000 0.454 146 S N 1.787 117.697 115.700 0.349 0.000 2.601 146 S HA 0.583 5.052 4.470 -0.001 0.000 0.271 146 S C -1.043 173.721 174.600 0.274 0.000 1.305 146 S CA -0.476 57.881 58.200 0.261 0.000 1.022 146 S CB 1.021 64.415 63.200 0.323 0.000 0.940 146 S HN 0.502 nan 8.310 nan 0.000 0.525 147 F N 2.358 122.249 119.950 -0.099 0.000 2.499 147 F HA 0.454 4.980 4.527 -0.001 0.000 0.333 147 F C -0.518 175.140 175.800 -0.238 0.000 1.138 147 F CA -0.553 57.407 58.000 -0.065 0.000 0.945 147 F CB 1.166 40.177 39.000 0.019 0.000 1.181 147 F HN 0.708 nan 8.300 nan 0.000 0.435 148 H N 4.790 123.661 119.070 -0.333 0.000 2.495 148 H HA 0.842 5.398 4.556 -0.001 0.000 0.348 148 H C -1.009 174.140 175.328 -0.299 0.000 1.113 148 H CA -0.944 55.015 56.048 -0.150 0.000 1.195 148 H CB 1.862 31.640 29.762 0.026 0.000 1.521 148 H HN 0.778 nan 8.280 nan 0.000 0.509 149 A N 2.764 125.570 122.820 -0.023 0.000 2.547 149 A HA 0.594 4.914 4.320 -0.001 0.000 0.297 149 A C -1.036 176.446 177.584 -0.170 0.000 1.056 149 A CA -0.742 51.234 52.037 -0.101 0.000 0.688 149 A CB 2.458 21.270 19.000 -0.312 0.000 1.282 149 A HN 0.669 nan 8.150 nan 0.000 0.400 150 K N 0.977 121.142 120.400 -0.392 0.000 2.568 150 K HA 0.602 4.921 4.320 -0.001 0.000 0.273 150 K C -1.878 174.583 176.600 -0.232 0.000 0.951 150 K CA -0.561 55.448 56.287 -0.462 0.000 0.854 150 K CB 2.301 34.181 32.500 -1.034 0.000 1.424 150 K HN 0.519 nan 8.250 nan 0.000 0.427 151 V N 4.945 124.789 119.914 -0.118 0.000 2.364 151 V HA 0.385 4.504 4.120 -0.001 0.000 0.272 151 V C -0.430 175.681 176.094 0.028 0.000 1.036 151 V CA -0.534 61.752 62.300 -0.023 0.000 0.880 151 V CB 0.733 32.546 31.823 -0.016 0.000 0.991 151 V HN 0.531 nan 8.190 nan 0.000 0.460 152 L N 4.477 125.792 121.223 0.155 0.000 2.346 152 L HA 0.590 4.930 4.340 -0.001 0.000 0.276 152 L C -0.238 176.762 176.870 0.217 0.000 1.006 152 L CA -0.632 54.321 54.840 0.189 0.000 0.817 152 L CB 2.009 44.123 42.059 0.091 0.000 1.272 152 L HN 0.481 nan 8.230 nan 0.000 0.421 153 N N 1.164 119.975 118.700 0.186 0.000 2.426 153 N HA 0.358 5.097 4.740 -0.001 0.000 0.275 153 N C 0.587 176.197 175.510 0.168 0.000 1.019 153 N CA -0.043 53.081 53.050 0.124 0.000 0.941 153 N CB 2.126 40.640 38.487 0.046 0.000 1.123 153 N HN 0.729 nan 8.380 nan 0.000 0.486 154 A N 3.452 126.348 122.820 0.127 0.000 1.978 154 A HA -0.186 4.134 4.320 -0.001 0.000 0.220 154 A C 1.891 179.495 177.584 0.034 0.000 1.170 154 A CA 1.660 53.769 52.037 0.120 0.000 0.636 154 A CB -0.781 18.256 19.000 0.063 0.000 0.810 154 A HN 0.782 nan 8.150 nan 0.000 0.448 155 L N -2.395 118.806 121.223 -0.038 0.000 2.353 155 L HA -0.049 4.291 4.340 -0.001 0.000 0.220 155 L C 0.834 177.557 176.870 -0.244 0.000 1.133 155 L CA 2.145 56.909 54.840 -0.127 0.000 0.798 155 L CB -0.629 41.366 42.059 -0.106 0.000 0.922 155 L HN 0.103 nan 8.230 nan 0.000 0.445 156 D N -1.156 119.057 120.400 -0.312 0.000 2.340 156 D HA 0.015 4.654 4.640 -0.001 0.000 0.220 156 D C 0.135 175.619 176.300 -1.361 0.000 1.039 156 D CA 0.729 54.305 54.000 -0.705 0.000 0.866 156 D CB 0.143 40.520 40.800 -0.705 0.000 0.913 156 D HN 0.550 nan 8.370 nan 0.000 0.523 157 Y N -0.736 119.227 120.300 -0.563 0.000 2.634 157 Y HA 0.364 4.913 4.550 -0.001 0.000 0.292 157 Y C 1.502 177.251 175.900 -0.252 0.000 0.996 157 Y CA -0.463 57.233 58.100 -0.673 0.000 1.165 157 Y CB 1.096 39.435 38.460 -0.201 0.000 1.194 157 Y HN -0.049 nan 8.280 nan 0.000 0.585 158 G N 0.361 109.056 108.800 -0.176 0.000 2.179 158 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.260 158 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.260 158 G C -0.121 174.800 174.900 0.035 0.000 0.977 158 G CA 0.013 45.204 45.100 0.151 0.000 0.641 158 G HN 0.226 nan 8.290 nan 0.000 0.533 159 I N 1.953 122.513 120.570 -0.017 0.000 2.378 159 I HA 0.314 4.484 4.170 -0.001 0.000 0.291 159 I C -1.999 174.062 176.117 -0.093 0.000 0.992 159 I CA -2.765 58.512 61.300 -0.038 0.000 1.154 159 I CB 1.620 39.617 38.000 -0.007 0.000 1.315 159 I HN -0.132 nan 8.210 nan 0.000 0.448 160 P HA 0.100 nan 4.420 nan 0.000 0.235 160 P C -0.502 176.754 177.300 -0.074 0.000 1.765 160 P CA 0.146 63.160 63.100 -0.144 0.000 1.034 160 P CB 0.244 31.856 31.700 -0.148 0.000 1.984 161 Q N 1.158 120.923 119.800 -0.058 0.000 2.320 161 Q HA 0.264 4.603 4.340 -0.001 0.000 0.272 161 Q C -1.243 174.741 176.000 -0.026 0.000 1.023 161 Q CA -0.839 54.944 55.803 -0.033 0.000 0.855 161 Q CB 2.352 31.078 28.738 -0.021 0.000 1.367 161 Q HN 0.015 nan 8.270 nan 0.000 0.406 162 K N 3.487 123.869 120.400 -0.029 0.000 2.284 162 K HA 0.306 4.626 4.320 -0.001 0.000 0.287 162 K C -0.864 175.729 176.600 -0.012 0.000 1.081 162 K CA -0.167 56.107 56.287 -0.023 0.000 0.910 162 K CB 0.574 33.053 32.500 -0.036 0.000 1.088 162 K HN 0.577 nan 8.250 nan 0.000 0.478 163 R N 4.228 124.732 120.500 0.006 0.000 2.921 163 R HA 0.102 4.442 4.340 -0.001 0.000 0.269 163 R C -1.343 174.972 176.300 0.026 0.000 1.696 163 R CA -0.367 55.740 56.100 0.012 0.000 1.161 163 R CB 0.800 31.113 30.300 0.020 0.000 1.337 163 R HN 0.626 nan 8.270 nan 0.000 0.496 164 E N 4.406 124.613 120.200 0.011 0.000 2.052 164 E HA 0.243 4.593 4.350 -0.001 0.000 0.283 164 E C -0.359 176.221 176.600 -0.033 0.000 1.071 164 E CA -0.570 55.839 56.400 0.015 0.000 0.851 164 E CB 0.943 30.648 29.700 0.008 0.000 1.066 164 E HN 0.224 nan 8.360 nan 0.000 0.396 165 R N 1.999 122.463 120.500 -0.060 0.000 2.892 165 R HA 0.528 4.868 4.340 -0.001 0.000 0.265 165 R C -0.357 175.722 176.300 -0.369 0.000 1.025 165 R CA -1.056 54.878 56.100 -0.276 0.000 0.982 165 R CB 1.725 31.740 30.300 -0.475 0.000 1.185 165 R HN 0.532 nan 8.270 nan 0.000 0.484 166 I N 1.236 121.537 120.570 -0.449 0.000 2.359 166 I HA 0.359 4.529 4.170 -0.001 0.000 0.294 166 I C -1.172 174.662 176.117 -0.472 0.000 0.987 166 I CA -0.722 60.397 61.300 -0.303 0.000 1.225 166 I CB 0.723 38.647 38.000 -0.126 0.000 1.366 166 I HN 0.400 nan 8.210 nan 0.000 0.466 167 Y N 7.041 127.329 120.300 -0.020 0.000 2.364 167 Y HA 0.538 5.088 4.550 -0.001 0.000 0.340 167 Y C -0.374 175.607 175.900 0.134 0.000 0.975 167 Y CA -0.782 57.394 58.100 0.127 0.000 1.089 167 Y CB 1.830 40.446 38.460 0.260 0.000 1.192 167 Y HN 0.365 nan 8.280 nan 0.000 0.454 168 M N 5.623 125.385 119.600 0.271 0.000 2.078 168 M HA 0.489 4.968 4.480 -0.001 0.000 0.320 168 M C -1.391 174.956 176.300 0.079 0.000 0.969 168 M CA -0.331 55.018 55.300 0.081 0.000 0.929 168 M CB 1.289 33.959 32.600 0.116 0.000 1.504 168 M HN 0.396 nan 8.290 nan 0.000 0.419 169 I N 2.716 123.218 120.570 -0.115 0.000 2.362 169 I HA 0.420 4.590 4.170 -0.001 0.000 0.289 169 I C -0.651 175.235 176.117 -0.386 0.000 0.994 169 I CA -0.488 60.555 61.300 -0.429 0.000 1.158 169 I CB 1.217 38.650 38.000 -0.945 0.000 1.315 169 I HN 0.695 nan 8.210 nan 0.000 0.451 170 C N 6.502 125.606 119.300 -0.326 0.000 2.379 170 C HA 0.635 5.095 4.460 -0.001 0.000 0.323 170 C C -0.201 174.706 174.990 -0.139 0.000 1.262 170 C CA -0.586 58.385 59.018 -0.077 0.000 1.581 170 C CB 0.782 28.563 27.740 0.068 0.000 2.221 170 C HN 0.490 nan 8.230 nan 0.000 0.497 171 F N 1.787 121.910 119.950 0.290 0.000 2.458 171 F HA 0.512 5.039 4.527 -0.000 0.000 0.336 171 F C 0.848 176.788 175.800 0.233 0.000 1.114 171 F CA -0.697 57.435 58.000 0.220 0.000 0.987 171 F CB 0.780 39.828 39.000 0.080 0.000 1.130 171 F HN 0.477 nan 8.300 nan 0.000 0.458 172 R N 2.086 122.740 120.500 0.258 0.000 2.585 172 R HA -0.025 4.315 4.340 -0.001 0.000 0.275 172 R C 1.098 177.327 176.300 -0.119 0.000 1.018 172 R CA 0.004 55.890 56.100 -0.357 0.000 1.072 172 R CB 0.413 30.544 30.300 -0.281 0.000 0.953 172 R HN 0.662 nan 8.270 nan 0.000 0.419 173 N N 2.597 121.183 118.700 -0.191 0.000 2.272 173 N HA -0.172 4.568 4.740 -0.001 0.000 0.185 173 N C 0.488 175.972 175.510 -0.042 0.000 1.014 173 N CA 1.254 54.271 53.050 -0.055 0.000 0.870 173 N CB -0.079 38.377 38.487 -0.051 0.000 0.975 173 N HN 0.544 nan 8.380 nan 0.000 0.433 174 D N 1.222 121.578 120.400 -0.073 0.000 2.212 174 D HA -0.168 4.471 4.640 -0.001 0.000 0.197 174 D C 0.610 176.887 176.300 -0.038 0.000 1.004 174 D CA 0.798 54.767 54.000 -0.052 0.000 0.864 174 D CB -0.937 39.828 40.800 -0.058 0.000 1.027 174 D HN 0.268 nan 8.370 nan 0.000 0.455 175 L N 1.605 122.803 121.223 -0.042 0.000 2.700 175 L HA 0.041 4.380 4.340 -0.001 0.000 0.272 175 L C 0.029 176.865 176.870 -0.058 0.000 1.176 175 L CA -0.045 54.762 54.840 -0.055 0.000 0.961 175 L CB -0.750 41.268 42.059 -0.068 0.000 1.249 175 L HN -0.096 nan 8.230 nan 0.000 0.487 176 N N 4.987 123.660 118.700 -0.045 0.000 2.670 176 N HA 0.085 4.825 4.740 -0.001 0.000 0.296 176 N C -0.206 175.271 175.510 -0.055 0.000 1.216 176 N CA 0.146 53.181 53.050 -0.026 0.000 1.123 176 N CB 0.097 38.580 38.487 -0.007 0.000 1.459 176 N HN 0.501 nan 8.380 nan 0.000 0.509 177 I N 1.791 122.291 120.570 -0.116 0.000 2.311 177 I HA 0.034 4.203 4.170 -0.001 0.000 0.297 177 I C 1.027 177.091 176.117 -0.089 0.000 1.131 177 I CA 0.300 61.454 61.300 -0.244 0.000 1.289 177 I CB 0.010 37.568 38.000 -0.737 0.000 1.446 177 I HN 0.242 nan 8.210 nan 0.000 0.524 178 Q N 3.687 123.465 119.800 -0.036 0.000 2.155 178 Q HA 0.096 4.436 4.340 -0.001 0.000 0.220 178 Q C 0.624 176.626 176.000 0.004 0.000 0.819 178 Q CA -0.053 55.768 55.803 0.031 0.000 1.032 178 Q CB 0.437 29.201 28.738 0.043 0.000 1.151 178 Q HN 0.678 nan 8.270 nan 0.000 0.487 179 N N -0.555 118.112 118.700 -0.054 0.000 2.197 179 N HA 0.015 4.755 4.740 -0.001 0.000 0.228 179 N C -0.478 174.962 175.510 -0.116 0.000 1.212 179 N CA -0.428 52.560 53.050 -0.103 0.000 0.883 179 N CB -0.010 38.361 38.487 -0.194 0.000 1.107 179 N HN 0.012 nan 8.380 nan 0.000 0.519 180 F N 3.122 122.950 119.950 -0.204 0.000 2.459 180 F HA 0.327 4.854 4.527 -0.001 0.000 0.346 180 F C 0.232 175.913 175.800 -0.199 0.000 1.128 180 F CA -0.146 57.719 58.000 -0.225 0.000 1.268 180 F CB 0.779 39.638 39.000 -0.236 0.000 1.161 180 F HN 0.245 nan 8.300 nan 0.000 0.583 181 Q N 3.917 122.817 119.800 -1.500 0.000 2.482 181 Q HA 0.414 4.753 4.340 -0.001 0.000 0.286 181 Q C -1.992 173.251 176.000 -1.261 0.000 1.007 181 Q CA -0.943 54.288 55.803 -0.952 0.000 0.801 181 Q CB 1.734 30.223 28.738 -0.415 0.000 1.455 181 Q HN 0.532 nan 8.270 nan 0.000 0.398 182 F N 2.237 121.917 119.950 -0.449 0.000 2.384 182 F HA 0.395 4.921 4.527 -0.000 0.000 0.338 182 F C -1.702 174.003 175.800 -0.158 0.000 1.103 182 F CA -1.877 55.982 58.000 -0.236 0.000 1.157 182 F CB 0.660 39.631 39.000 -0.050 0.000 1.167 182 F HN 0.399 nan 8.300 nan 0.000 0.529 183 P HA -0.079 nan 4.420 nan 0.000 0.264 183 P C -0.713 176.700 177.300 0.188 0.000 1.179 183 P CA -0.100 63.045 63.100 0.075 0.000 0.763 183 P CB 0.566 32.296 31.700 0.049 0.000 0.806 184 K N 3.516 123.969 120.400 0.087 0.000 2.298 184 K HA 0.324 4.643 4.320 -0.001 0.000 0.280 184 K C -2.012 174.573 176.600 -0.026 0.000 1.032 184 K CA -1.638 54.674 56.287 0.042 0.000 0.958 184 K CB -0.306 32.194 32.500 -0.000 0.000 0.978 184 K HN 0.353 nan 8.250 nan 0.000 0.472 185 P HA 0.205 nan 4.420 nan 0.000 0.273 185 P C -0.820 176.289 177.300 -0.318 0.000 1.250 185 P CA -0.168 62.540 63.100 -0.653 0.000 0.793 185 P CB 0.348 31.752 31.700 -0.494 0.000 1.011 186 F N -3.605 116.102 119.950 -0.404 0.000 2.678 186 F HA 0.451 4.978 4.527 -0.001 0.000 0.308 186 F C -0.685 174.991 175.800 -0.207 0.000 1.118 186 F CA -1.467 56.384 58.000 -0.249 0.000 0.959 186 F CB 0.485 39.356 39.000 -0.216 0.000 1.305 186 F HN 0.175 nan 8.300 nan 0.000 0.443 187 E N 1.875 122.160 120.200 0.141 0.000 2.534 187 E HA 0.154 4.504 4.350 -0.001 0.000 0.264 187 E C -0.846 175.805 176.600 0.086 0.000 0.981 187 E CA -0.173 56.265 56.400 0.064 0.000 0.948 187 E CB 0.629 30.368 29.700 0.065 0.000 0.934 187 E HN 0.550 nan 8.360 nan 0.000 0.459 188 L N 3.529 124.731 121.223 -0.035 0.000 2.290 188 L HA 0.166 4.506 4.340 -0.001 0.000 0.284 188 L C 0.074 176.875 176.870 -0.115 0.000 1.078 188 L CA 0.224 54.980 54.840 -0.139 0.000 0.815 188 L CB 0.735 42.604 42.059 -0.316 0.000 1.162 188 L HN 0.416 nan 8.230 nan 0.000 0.435 189 N N 2.207 120.862 118.700 -0.075 0.000 2.171 189 N HA 0.161 4.901 4.740 -0.001 0.000 0.212 189 N C -0.855 174.678 175.510 0.038 0.000 1.184 189 N CA 0.198 53.274 53.050 0.044 0.000 0.888 189 N CB 0.657 39.184 38.487 0.067 0.000 1.038 189 N HN 0.723 nan 8.380 nan 0.000 0.517 190 T N -0.538 113.907 114.554 -0.182 0.000 2.881 190 T HA 0.596 4.946 4.350 -0.001 0.000 0.290 190 T C -0.531 173.970 174.700 -0.333 0.000 1.000 190 T CA -0.495 61.557 62.100 -0.080 0.000 0.978 190 T CB 1.346 70.189 68.868 -0.041 0.000 0.997 190 T HN -0.182 nan 8.240 nan 0.000 0.443 191 F N 0.219 120.170 119.950 0.001 0.000 2.639 191 F HA 0.521 5.048 4.527 -0.001 0.000 0.339 191 F C 1.655 177.439 175.800 -0.025 0.000 1.071 191 F CA -1.424 56.572 58.000 -0.006 0.000 0.994 191 F CB 0.656 39.657 39.000 0.002 0.000 1.341 191 F HN 0.322 nan 8.300 nan 0.000 0.498 192 V N 1.242 121.248 119.914 0.154 0.000 2.250 192 V HA -0.386 3.734 4.120 -0.001 0.000 0.250 192 V C 2.324 178.423 176.094 0.009 0.000 1.060 192 V CA 2.724 65.031 62.300 0.010 0.000 1.030 192 V CB -1.031 30.753 31.823 -0.065 0.000 0.643 192 V HN 0.866 nan 8.190 nan 0.000 0.445 193 K N 0.447 120.879 120.400 0.055 0.000 2.228 193 K HA -0.277 4.042 4.320 -0.001 0.000 0.205 193 K C 1.381 177.998 176.600 0.029 0.000 1.045 193 K CA 2.324 58.630 56.287 0.031 0.000 0.931 193 K CB -0.540 31.981 32.500 0.035 0.000 0.727 193 K HN 0.449 nan 8.250 nan 0.000 0.458 194 D N 0.744 121.178 120.400 0.056 0.000 2.317 194 D HA -0.009 4.631 4.640 -0.001 0.000 0.211 194 D C 1.589 177.895 176.300 0.011 0.000 0.966 194 D CA 0.793 54.819 54.000 0.044 0.000 0.876 194 D CB 0.128 40.973 40.800 0.075 0.000 0.927 194 D HN 0.328 nan 8.370 nan 0.000 0.519 195 L N -0.072 121.146 121.223 -0.009 0.000 2.693 195 L HA 0.214 4.554 4.340 -0.001 0.000 0.235 195 L C 0.791 177.633 176.870 -0.046 0.000 1.127 195 L CA -0.124 54.697 54.840 -0.031 0.000 0.914 195 L CB 0.225 42.256 42.059 -0.047 0.000 1.193 195 L HN -0.126 nan 8.230 nan 0.000 0.502 196 L N 0.656 121.853 121.223 -0.044 0.000 2.476 196 L HA 0.124 4.464 4.340 -0.001 0.000 0.264 196 L C 0.135 176.977 176.870 -0.047 0.000 1.224 196 L CA -0.044 54.766 54.840 -0.050 0.000 0.821 196 L CB 0.462 42.497 42.059 -0.039 0.000 1.101 196 L HN 0.033 nan 8.230 nan 0.000 0.488 197 L N 1.109 122.297 121.223 -0.057 0.000 2.387 197 L HA 0.410 4.749 4.340 -0.001 0.000 0.266 197 L C -2.074 174.772 176.870 -0.040 0.000 1.059 197 L CA -1.881 52.917 54.840 -0.070 0.000 0.801 197 L CB 0.997 42.975 42.059 -0.136 0.000 1.223 197 L HN 0.333 nan 8.230 nan 0.000 0.456 198 P HA 0.018 nan 4.420 nan 0.000 0.267 198 P C -0.138 177.160 177.300 -0.003 0.000 1.205 198 P CA -0.140 62.952 63.100 -0.014 0.000 0.765 198 P CB 0.488 32.181 31.700 -0.012 0.000 0.828 199 D N 1.214 121.619 120.400 0.007 0.000 2.191 199 D HA -0.204 4.436 4.640 -0.001 0.000 0.195 199 D C 1.819 178.140 176.300 0.034 0.000 1.003 199 D CA 2.078 56.090 54.000 0.020 0.000 0.867 199 D CB -0.380 40.432 40.800 0.022 0.000 0.926 199 D HN 0.442 nan 8.370 nan 0.000 0.450 200 S N 0.436 116.154 115.700 0.031 0.000 2.370 200 S HA -0.205 4.265 4.470 -0.001 0.000 0.226 200 S C 1.768 176.409 174.600 0.068 0.000 1.033 200 S CA 1.109 59.335 58.200 0.043 0.000 1.011 200 S CB -0.430 62.787 63.200 0.028 0.000 0.852 200 S HN 0.362 nan 8.310 nan 0.000 0.457 201 E N 0.437 120.670 120.200 0.054 0.000 2.358 201 E HA 0.056 4.406 4.350 -0.001 0.000 0.195 201 E C 1.449 178.158 176.600 0.182 0.000 1.010 201 E CA 0.757 57.207 56.400 0.084 0.000 0.856 201 E CB 0.036 29.733 29.700 -0.004 0.000 0.795 201 E HN 0.490 nan 8.360 nan 0.000 0.504 202 V N 0.623 120.604 119.914 0.113 0.000 3.644 202 V HA -0.041 4.079 4.120 -0.001 0.000 0.267 202 V C 1.633 177.728 176.094 0.002 0.000 1.277 202 V CA 0.268 62.599 62.300 0.051 0.000 1.096 202 V CB -0.032 31.800 31.823 0.014 0.000 0.828 202 V HN 0.137 nan 8.190 nan 0.000 0.446 203 E N 1.452 121.716 120.200 0.106 0.000 2.233 203 E HA -0.356 3.994 4.350 -0.001 0.000 0.210 203 E C 1.804 178.464 176.600 0.100 0.000 1.046 203 E CA 2.383 58.843 56.400 0.101 0.000 0.844 203 E CB -0.310 29.459 29.700 0.116 0.000 0.741 203 E HN 1.021 nan 8.360 nan 0.000 0.465 204 H N -1.142 117.973 119.070 0.076 0.000 2.556 204 H HA 0.104 4.660 4.556 -0.001 0.000 0.268 204 H C 1.620 176.998 175.328 0.083 0.000 0.996 204 H CA 0.357 56.447 56.048 0.071 0.000 1.157 204 H CB -0.091 29.712 29.762 0.069 0.000 1.355 204 H HN 0.112 nan 8.280 nan 0.000 0.597 205 L N 0.529 121.582 121.223 -0.283 0.000 2.616 205 L HA 0.204 4.543 4.340 -0.001 0.000 0.229 205 L C 0.052 176.926 176.870 0.006 0.000 1.110 205 L CA -0.393 54.364 54.840 -0.138 0.000 0.884 205 L CB 0.668 42.638 42.059 -0.148 0.000 1.115 205 L HN 0.100 nan 8.230 nan 0.000 0.481 206 V N 2.000 121.925 119.914 0.019 0.000 2.585 206 V HA 0.016 4.136 4.120 -0.001 0.000 0.296 206 V C 0.188 176.318 176.094 0.059 0.000 1.035 206 V CA 0.566 62.905 62.300 0.066 0.000 1.084 206 V CB 1.042 32.899 31.823 0.057 0.000 0.953 206 V HN 0.101 nan 8.190 nan 0.000 0.483 207 I N 3.847 124.470 120.570 0.089 0.000 2.468 207 I HA 0.297 4.467 4.170 -0.001 0.000 0.284 207 I C -0.737 175.416 176.117 0.060 0.000 1.038 207 I CA -0.399 60.916 61.300 0.025 0.000 1.083 207 I CB 1.794 39.729 38.000 -0.109 0.000 1.223 207 I HN 0.588 nan 8.210 nan 0.000 0.443 208 D N 6.812 127.231 120.400 0.032 0.000 2.396 208 D HA 0.352 4.992 4.640 -0.001 0.000 0.225 208 D C -0.389 175.921 176.300 0.018 0.000 1.121 208 D CA -0.165 53.857 54.000 0.037 0.000 0.853 208 D CB 0.800 41.618 40.800 0.029 0.000 1.043 208 D HN 0.348 nan 8.370 nan 0.000 0.500 209 R N 3.039 123.555 120.500 0.028 0.000 2.711 209 R HA 0.360 4.700 4.340 -0.001 0.000 0.284 209 R C 1.011 177.320 176.300 0.015 0.000 0.968 209 R CA -0.816 55.289 56.100 0.010 0.000 0.924 209 R CB 1.556 31.857 30.300 0.001 0.000 1.162 209 R HN 0.327 nan 8.270 nan 0.000 0.465 210 K N 0.646 121.049 120.400 0.006 0.000 2.228 210 K HA -0.080 4.240 4.320 -0.001 0.000 0.202 210 K C 0.496 177.099 176.600 0.005 0.000 1.051 210 K CA 1.121 57.411 56.287 0.005 0.000 0.960 210 K CB 0.222 32.723 32.500 0.001 0.000 0.743 210 K HN 0.566 nan 8.250 nan 0.000 0.458 211 D N 1.116 121.519 120.400 0.005 0.000 2.344 211 D HA -0.067 4.572 4.640 -0.001 0.000 0.242 211 D C 0.241 176.547 176.300 0.010 0.000 1.159 211 D CA 0.004 54.007 54.000 0.004 0.000 0.859 211 D CB -0.389 40.411 40.800 0.001 0.000 0.925 211 D HN 0.075 nan 8.370 nan 0.000 0.510 212 L N 1.402 122.634 121.223 0.016 0.000 2.407 212 L HA 0.180 4.519 4.340 -0.001 0.000 0.282 212 L C -0.726 176.144 176.870 0.000 0.000 1.110 212 L CA -0.265 54.587 54.840 0.020 0.000 0.863 212 L CB 0.595 42.673 42.059 0.032 0.000 1.207 212 L HN -0.191 nan 8.230 nan 0.000 0.454 213 V N 5.886 125.793 119.914 -0.011 0.000 2.713 213 V HA 0.457 4.577 4.120 -0.001 0.000 0.307 213 V C 0.301 176.373 176.094 -0.037 0.000 1.052 213 V CA -0.779 61.508 62.300 -0.022 0.000 0.967 213 V CB 1.923 33.732 31.823 -0.024 0.000 1.019 213 V HN 0.672 nan 8.190 nan 0.000 0.459 214 M N 2.993 122.571 119.600 -0.037 0.000 2.046 214 M HA 0.262 4.742 4.480 -0.001 0.000 0.309 214 M C 0.908 177.180 176.300 -0.047 0.000 0.935 214 M CA -0.318 54.953 55.300 -0.048 0.000 0.915 214 M CB 1.225 33.802 32.600 -0.038 0.000 1.474 214 M HN 0.974 nan 8.290 nan 0.000 0.415 215 T N 0.220 114.737 114.554 -0.061 0.000 2.770 215 T HA 0.133 4.482 4.350 -0.001 0.000 0.258 215 T C 0.858 175.530 174.700 -0.046 0.000 1.039 215 T CA 0.689 62.758 62.100 -0.053 0.000 1.143 215 T CB 0.311 69.141 68.868 -0.063 0.000 0.866 215 T HN 0.515 nan 8.240 nan 0.000 0.428 216 N N 0.636 119.304 118.700 -0.053 0.000 2.531 216 N HA 0.387 5.127 4.740 -0.001 0.000 0.290 216 N C -1.000 174.487 175.510 -0.039 0.000 1.257 216 N CA -0.608 52.418 53.050 -0.041 0.000 0.863 216 N CB 1.991 40.455 38.487 -0.039 0.000 1.320 216 N HN 0.325 nan 8.380 nan 0.000 0.538 217 Q N 0.567 120.349 119.800 -0.029 0.000 2.226 217 Q HA 0.192 4.532 4.340 -0.001 0.000 0.256 217 Q C -0.675 175.311 176.000 -0.024 0.000 0.962 217 Q CA -0.637 55.151 55.803 -0.026 0.000 0.887 217 Q CB 1.728 30.454 28.738 -0.020 0.000 1.282 217 Q HN 0.446 nan 8.270 nan 0.000 0.449 218 E N 1.719 121.906 120.200 -0.021 0.000 2.467 218 E HA -0.003 4.346 4.350 -0.001 0.000 0.264 218 E C -0.713 175.876 176.600 -0.018 0.000 1.020 218 E CA 0.107 56.497 56.400 -0.017 0.000 0.945 218 E CB 0.338 30.030 29.700 -0.014 0.000 0.942 218 E HN 0.430 nan 8.360 nan 0.000 0.449 219 I N 0.236 120.795 120.570 -0.018 0.000 2.797 219 I HA 0.338 4.507 4.170 -0.001 0.000 0.310 219 I C 0.243 176.337 176.117 -0.038 0.000 0.990 219 I CA -0.648 60.637 61.300 -0.026 0.000 1.228 219 I CB 1.546 39.530 38.000 -0.026 0.000 1.406 219 I HN 0.571 nan 8.210 nan 0.000 0.534 220 E N 0.594 120.768 120.200 -0.043 0.000 2.290 220 E HA 0.066 4.416 4.350 -0.001 0.000 0.197 220 E C -0.118 176.436 176.600 -0.075 0.000 0.948 220 E CA 0.104 56.474 56.400 -0.050 0.000 0.895 220 E CB 0.257 29.934 29.700 -0.038 0.000 0.865 220 E HN 0.538 nan 8.360 nan 0.000 0.486 221 Q N 1.576 121.329 119.800 -0.079 0.000 2.256 221 Q HA 0.165 4.504 4.340 -0.001 0.000 0.254 221 Q C -0.384 175.509 176.000 -0.178 0.000 0.916 221 Q CA -0.174 55.563 55.803 -0.109 0.000 0.932 221 Q CB 1.284 29.979 28.738 -0.071 0.000 1.207 221 Q HN 0.158 nan 8.270 nan 0.000 0.426 222 T N 0.044 114.414 114.554 -0.308 0.000 2.916 222 T HA 0.415 4.765 4.350 -0.001 0.000 0.303 222 T C 0.001 174.450 174.700 -0.419 0.000 1.025 222 T CA -0.382 61.325 62.100 -0.656 0.000 1.142 222 T CB 0.402 68.575 68.868 -1.158 0.000 0.947 222 T HN 0.385 nan 8.240 nan 0.000 0.544 223 T N 4.361 118.783 114.554 -0.219 0.000 2.952 223 T HA 0.465 4.814 4.350 -0.001 0.000 0.305 223 T C -2.678 172.295 174.700 0.455 0.000 1.064 223 T CA -1.333 60.858 62.100 0.152 0.000 1.008 223 T CB 2.246 71.154 68.868 0.067 0.000 1.078 223 T HN 0.438 nan 8.240 nan 0.000 0.459 224 P HA 0.198 nan 4.420 nan 0.000 0.218 224 P C -0.764 176.595 177.300 0.098 0.000 1.793 224 P CA -0.237 62.973 63.100 0.182 0.000 0.941 224 P CB -0.591 31.149 31.700 0.067 0.000 1.919 225 K N -1.503 118.971 120.400 0.124 0.000 2.568 225 K HA 0.425 4.745 4.320 -0.001 0.000 0.273 225 K C -0.668 175.985 176.600 0.088 0.000 0.951 225 K CA -0.825 55.508 56.287 0.076 0.000 0.854 225 K CB 0.463 32.999 32.500 0.061 0.000 1.424 225 K HN -0.142 nan 8.250 nan 0.000 0.427 226 T N -0.539 114.050 114.554 0.057 0.000 2.775 226 T HA 0.180 4.529 4.350 -0.001 0.000 0.287 226 T C 0.281 175.076 174.700 0.158 0.000 0.909 226 T CA -0.688 61.450 62.100 0.063 0.000 1.081 226 T CB 0.154 68.982 68.868 -0.066 0.000 0.891 226 T HN 0.540 nan 8.240 nan 0.000 0.544 227 V N 4.545 124.571 119.914 0.188 0.000 2.334 227 V HA 0.442 4.561 4.120 -0.001 0.000 0.267 227 V C 0.485 176.692 176.094 0.188 0.000 1.040 227 V CA -1.078 61.313 62.300 0.151 0.000 0.866 227 V CB 0.432 32.308 31.823 0.088 0.000 1.019 227 V HN 0.975 nan 8.190 nan 0.000 0.468 228 R N 4.651 125.218 120.500 0.111 0.000 2.438 228 R HA 0.423 4.763 4.340 -0.001 0.000 0.287 228 R C 0.041 176.231 176.300 -0.183 0.000 1.077 228 R CA -0.279 55.704 56.100 -0.194 0.000 1.034 228 R CB 1.134 31.278 30.300 -0.260 0.000 0.993 228 R HN 0.928 nan 8.270 nan 0.000 0.459 229 L N 2.358 123.418 121.223 -0.271 0.000 2.547 229 L HA 0.399 4.739 4.340 -0.001 0.000 0.218 229 L C 1.056 177.815 176.870 -0.185 0.000 1.048 229 L CA 0.338 55.075 54.840 -0.173 0.000 0.859 229 L CB 0.664 42.641 42.059 -0.136 0.000 1.128 229 L HN 0.808 nan 8.230 nan 0.000 0.483 230 G N -0.267 108.373 108.800 -0.266 0.000 2.727 230 G HA2 0.607 4.567 3.960 -0.001 0.000 0.289 230 G HA3 0.607 4.567 3.960 -0.001 0.000 0.289 230 G C -1.981 172.782 174.900 -0.228 0.000 1.418 230 G CA -0.296 44.683 45.100 -0.202 0.000 0.818 230 G HN -0.090 nan 8.290 nan 0.000 0.486 231 I N -0.826 119.665 120.570 -0.133 0.000 2.894 231 I HA 0.803 4.973 4.170 -0.001 0.000 0.302 231 I C -1.717 174.386 176.117 -0.024 0.000 1.188 231 I CA -1.069 60.177 61.300 -0.090 0.000 1.014 231 I CB 2.171 40.129 38.000 -0.071 0.000 1.242 231 I HN 0.501 nan 8.210 nan 0.000 0.430 232 V N 6.370 126.298 119.914 0.025 0.000 2.789 232 V HA 0.830 4.950 4.120 -0.001 0.000 0.311 232 V C 0.591 176.705 176.094 0.034 0.000 1.073 232 V CA 0.900 63.233 62.300 0.056 0.000 0.921 232 V CB 1.384 33.297 31.823 0.149 0.000 1.009 232 V HN 1.265 nan 8.190 nan 0.000 0.426 233 G N 5.638 114.447 108.800 0.016 0.000 2.556 233 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.283 233 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.283 233 G C 0.596 175.498 174.900 0.004 0.000 1.177 233 G CA 0.718 45.821 45.100 0.006 0.000 0.978 233 G HN 0.771 nan 8.290 nan 0.000 0.554 234 K N 1.823 122.225 120.400 0.004 0.000 2.444 234 K HA 0.366 4.686 4.320 -0.001 0.000 0.193 234 K C 1.689 178.290 176.600 0.002 0.000 1.024 234 K CA 0.854 57.142 56.287 0.002 0.000 1.077 234 K CB -0.015 32.486 32.500 0.002 0.000 0.833 234 K HN 1.913 nan 8.250 nan 0.000 0.517 235 G N 1.415 110.218 108.800 0.006 0.000 2.160 235 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.251 235 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.251 235 G C 0.396 175.303 174.900 0.011 0.000 1.008 235 G CA 0.040 45.139 45.100 -0.000 0.000 0.724 235 G HN 0.490 nan 8.290 nan 0.000 0.514 236 G N -1.252 107.561 108.800 0.022 0.000 2.535 236 G HA2 0.518 4.478 3.960 -0.001 0.000 0.282 236 G HA3 0.518 4.478 3.960 -0.001 0.000 0.282 236 G C 0.287 175.215 174.900 0.046 0.000 1.350 236 G CA -0.371 44.746 45.100 0.029 0.000 1.039 236 G HN 0.552 nan 8.290 nan 0.000 0.509 237 Q N -0.536 119.293 119.800 0.049 0.000 2.269 237 Q HA 0.327 4.667 4.340 -0.001 0.000 0.300 237 Q C 1.233 177.279 176.000 0.076 0.000 1.070 237 Q CA 1.296 57.137 55.803 0.064 0.000 0.957 237 Q CB 0.552 29.323 28.738 0.055 0.000 1.131 237 Q HN 1.124 nan 8.270 nan 0.000 0.377 238 G N 2.507 111.370 108.800 0.106 0.000 2.195 238 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.246 238 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.246 238 G C 0.058 175.100 174.900 0.236 0.000 0.984 238 G CA 0.323 45.510 45.100 0.145 0.000 0.633 238 G HN 0.736 nan 8.290 nan 0.000 0.525 239 E N 0.211 120.515 120.200 0.174 0.000 3.646 239 E HA 0.441 4.790 4.350 -0.001 0.000 0.211 239 E C 0.192 176.846 176.600 0.089 0.000 1.034 239 E CA -0.689 55.837 56.400 0.210 0.000 1.341 239 E CB 0.509 30.275 29.700 0.111 0.000 1.202 239 E HN 0.523 nan 8.360 nan 0.000 0.447 240 R N 1.133 121.632 120.500 -0.002 0.000 2.628 240 R HA 0.587 4.927 4.340 -0.001 0.000 0.288 240 R C -0.634 175.373 176.300 -0.488 0.000 0.980 240 R CA -0.795 55.164 56.100 -0.235 0.000 0.891 240 R CB 1.990 32.174 30.300 -0.195 0.000 1.188 240 R HN 0.101 nan 8.270 nan 0.000 0.450 241 I N 2.571 122.738 120.570 -0.671 0.000 2.441 241 I HA 0.413 4.583 4.170 -0.001 0.000 0.295 241 I C -0.798 174.804 176.117 -0.858 0.000 0.994 241 I CA -0.941 59.921 61.300 -0.729 0.000 1.144 241 I CB 1.089 38.781 38.000 -0.514 0.000 1.314 241 I HN 0.433 nan 8.210 nan 0.000 0.445 242 Y N 2.529 122.499 120.300 -0.551 0.000 2.587 242 Y HA 0.407 4.957 4.550 -0.001 0.000 0.337 242 Y C 0.594 176.398 175.900 -0.161 0.000 1.065 242 Y CA -0.777 57.104 58.100 -0.365 0.000 1.126 242 Y CB 1.799 39.999 38.460 -0.434 0.000 1.279 242 Y HN 0.475 nan 8.280 nan 0.000 0.489 243 S N -0.125 115.663 115.700 0.147 0.000 2.545 243 S HA 0.114 4.583 4.470 -0.001 0.000 0.275 243 S C 0.813 175.566 174.600 0.256 0.000 1.299 243 S CA -0.225 58.062 58.200 0.145 0.000 1.048 243 S CB 0.348 63.601 63.200 0.088 0.000 0.938 243 S HN 0.800 nan 8.310 nan 0.000 0.496 244 T N 2.179 116.861 114.554 0.212 0.000 3.252 244 T HA 0.213 4.562 4.350 -0.001 0.000 0.250 244 T C 1.145 175.912 174.700 0.111 0.000 1.123 244 T CA 0.066 62.270 62.100 0.173 0.000 1.006 244 T CB -0.221 68.704 68.868 0.095 0.000 0.992 244 T HN 0.552 nan 8.240 nan 0.000 0.547 245 R N 0.176 120.730 120.500 0.090 0.000 2.362 245 R HA 0.465 4.805 4.340 -0.001 0.000 0.227 245 R C 1.345 177.669 176.300 0.041 0.000 0.905 245 R CA 0.181 56.280 56.100 -0.002 0.000 1.067 245 R CB 0.099 30.365 30.300 -0.057 0.000 1.078 245 R HN 0.522 nan 8.270 nan 0.000 0.516 246 G N -0.251 108.657 108.800 0.179 0.000 3.194 246 G HA2 0.428 4.388 3.960 -0.001 0.000 0.160 246 G HA3 0.428 4.388 3.960 -0.001 0.000 0.160 246 G C -0.357 174.732 174.900 0.314 0.000 1.267 246 G CA -0.388 44.865 45.100 0.255 0.000 0.962 246 G HN 0.185 nan 8.290 nan 0.000 0.612 247 I N -2.313 118.371 120.570 0.190 0.000 2.846 247 I HA 0.811 4.980 4.170 -0.001 0.000 0.307 247 I C 0.172 176.335 176.117 0.077 0.000 1.053 247 I CA -1.408 59.952 61.300 0.100 0.000 1.050 247 I CB 2.154 40.167 38.000 0.022 0.000 1.239 247 I HN 0.554 nan 8.210 nan 0.000 0.439 248 A N 4.599 127.441 122.820 0.036 0.000 2.462 248 A HA 0.503 4.823 4.320 -0.001 0.000 0.243 248 A C 0.284 177.850 177.584 -0.030 0.000 1.076 248 A CA -0.555 51.519 52.037 0.061 0.000 0.773 248 A CB 0.026 19.020 19.000 -0.011 0.000 1.010 248 A HN 0.773 nan 8.150 nan 0.000 0.493 249 I N -0.601 119.901 120.570 -0.114 0.000 3.079 249 I HA 0.322 4.492 4.170 -0.001 0.000 0.295 249 I C 0.534 176.607 176.117 -0.074 0.000 1.094 249 I CA -0.467 60.705 61.300 -0.214 0.000 1.295 249 I CB 0.188 37.931 38.000 -0.428 0.000 1.443 249 I HN 0.470 nan 8.210 nan 0.000 0.607 250 T N 4.192 118.712 114.554 -0.056 0.000 2.934 250 T HA 0.215 4.564 4.350 -0.001 0.000 0.306 250 T C -0.014 174.694 174.700 0.014 0.000 1.042 250 T CA -0.168 61.925 62.100 -0.011 0.000 1.145 250 T CB -0.012 68.853 68.868 -0.005 0.000 0.982 250 T HN 0.226 nan 8.240 nan 0.000 0.544 251 L N 4.148 125.395 121.223 0.039 0.000 2.371 251 L HA 0.408 4.748 4.340 -0.001 0.000 0.272 251 L C 0.731 177.639 176.870 0.064 0.000 1.124 251 L CA 0.314 55.193 54.840 0.065 0.000 0.816 251 L CB 1.147 43.264 42.059 0.096 0.000 1.129 251 L HN 0.798 nan 8.230 nan 0.000 0.448 252 S N 0.970 116.708 115.700 0.062 0.000 2.600 252 S HA 0.821 5.291 4.470 -0.001 0.000 0.300 252 S C 0.417 175.041 174.600 0.041 0.000 1.087 252 S CA -0.159 58.075 58.200 0.058 0.000 0.965 252 S CB 1.769 65.006 63.200 0.063 0.000 1.089 252 S HN 0.627 nan 8.310 nan 0.000 0.496 253 A N 0.382 123.211 122.820 0.015 0.000 1.887 253 A HA 0.269 4.589 4.320 -0.001 0.000 0.212 253 A C 1.044 178.462 177.584 -0.277 0.000 1.198 253 A CA 0.426 52.378 52.037 -0.142 0.000 0.628 253 A CB -0.778 18.091 19.000 -0.219 0.000 0.847 253 A HN 0.857 nan 8.150 nan 0.000 0.449 254 Y N 0.399 120.720 120.300 0.035 0.000 2.507 254 Y HA 0.349 4.898 4.550 -0.001 0.000 0.254 254 Y C 1.628 177.540 175.900 0.021 0.000 1.171 254 Y CA -0.647 57.469 58.100 0.027 0.000 1.238 254 Y CB -0.171 38.304 38.460 0.025 0.000 1.148 254 Y HN 0.283 nan 8.280 nan 0.000 0.525 255 G N 0.561 109.435 108.800 0.122 0.000 2.474 255 G HA2 0.341 4.301 3.960 -0.001 0.000 0.233 255 G HA3 0.341 4.301 3.960 -0.001 0.000 0.233 255 G C 0.544 175.477 174.900 0.055 0.000 1.278 255 G CA 0.387 45.536 45.100 0.082 0.000 0.861 255 G HN 0.378 nan 8.290 nan 0.000 0.567 256 G N -0.903 107.926 108.800 0.048 0.000 3.107 256 G HA2 0.890 4.849 3.960 -0.001 0.000 0.232 256 G HA3 0.890 4.849 3.960 -0.001 0.000 0.232 256 G C 0.232 175.145 174.900 0.022 0.000 1.339 256 G CA -0.033 45.084 45.100 0.028 0.000 1.033 256 G HN 2.055 nan 8.290 nan 0.000 0.567 257 G N -1.839 106.965 108.800 0.007 0.000 2.663 257 G HA2 0.114 4.074 3.960 -0.001 0.000 0.686 257 G HA3 0.114 4.074 3.960 -0.001 0.000 0.686 257 G C 0.476 175.348 174.900 -0.047 0.000 1.246 257 G CA 0.140 45.245 45.100 0.007 0.000 0.795 257 G HN 1.304 nan 8.290 nan 0.000 0.627 258 I N -0.051 120.449 120.570 -0.118 0.000 2.361 258 I HA 0.185 4.354 4.170 -0.001 0.000 0.251 258 I C 1.526 177.404 176.117 -0.399 0.000 1.133 258 I CA 0.899 62.018 61.300 -0.301 0.000 1.413 258 I CB -0.325 37.405 38.000 -0.451 0.000 1.073 258 I HN 0.394 nan 8.210 nan 0.000 0.424 259 F N 1.725 121.651 119.950 -0.040 0.000 2.980 259 F HA 0.505 5.032 4.527 -0.001 0.000 0.299 259 F C 1.171 176.924 175.800 -0.079 0.000 1.211 259 F CA -0.503 57.466 58.000 -0.051 0.000 1.328 259 F CB -1.117 37.867 39.000 -0.026 0.000 1.154 259 F HN -0.048 nan 8.300 nan 0.000 0.528 260 A N 1.336 124.149 122.820 -0.011 0.000 2.558 260 A HA 0.070 4.390 4.320 -0.001 0.000 0.262 260 A C 1.307 178.813 177.584 -0.131 0.000 1.049 260 A CA 0.605 52.606 52.037 -0.060 0.000 0.804 260 A CB -0.448 18.492 19.000 -0.100 0.000 0.957 260 A HN 0.843 nan 8.150 nan 0.000 0.520 261 K N -0.339 120.033 120.400 -0.047 0.000 3.471 261 K HA -0.230 4.090 4.320 -0.001 0.000 0.289 261 K C 1.163 177.758 176.600 -0.008 0.000 0.879 261 K CA 2.088 58.354 56.287 -0.036 0.000 1.257 261 K CB -1.892 30.565 32.500 -0.073 0.000 1.334 261 K HN 1.122 nan 8.250 nan 0.000 0.491 262 T N -1.875 112.665 114.554 -0.023 0.000 2.985 262 T HA 0.424 4.774 4.350 -0.001 0.000 0.254 262 T C 0.872 175.682 174.700 0.183 0.000 1.021 262 T CA 1.008 63.156 62.100 0.081 0.000 0.957 262 T CB 0.973 69.877 68.868 0.059 0.000 1.047 262 T HN 0.940 nan 8.240 nan 0.000 0.511 263 G N 0.018 108.901 108.800 0.139 0.000 2.829 263 G HA2 0.304 4.264 3.960 -0.001 0.000 0.628 263 G HA3 0.304 4.264 3.960 -0.001 0.000 0.628 263 G C -0.055 174.830 174.900 -0.025 0.000 1.412 263 G CA -0.538 44.614 45.100 0.086 0.000 0.864 263 G HN 1.078 nan 8.290 nan 0.000 0.544 264 G N -1.275 107.204 108.800 -0.534 0.000 2.432 264 G HA2 0.778 4.738 3.960 -0.001 0.000 0.331 264 G HA3 0.778 4.738 3.960 -0.001 0.000 0.331 264 G C -1.337 173.069 174.900 -0.824 0.000 1.170 264 G CA -0.666 43.842 45.100 -0.988 0.000 0.943 264 G HN 0.841 nan 8.290 nan 0.000 0.483 265 Y N -0.581 119.554 120.300 -0.275 0.000 2.524 265 Y HA 0.399 4.949 4.550 -0.001 0.000 0.347 265 Y C -0.320 175.520 175.900 -0.099 0.000 1.005 265 Y CA -0.902 57.130 58.100 -0.115 0.000 1.025 265 Y CB 2.575 41.018 38.460 -0.028 0.000 1.275 265 Y HN 0.469 nan 8.280 nan 0.000 0.460 266 L N 4.261 125.517 121.223 0.054 0.000 2.334 266 L HA 0.502 4.842 4.340 -0.001 0.000 0.286 266 L C -1.103 175.806 176.870 0.065 0.000 1.108 266 L CA -0.300 54.556 54.840 0.028 0.000 0.875 266 L CB -0.293 41.762 42.059 -0.006 0.000 1.246 266 L HN 0.402 nan 8.230 nan 0.000 0.439 267 V N 4.657 124.610 119.914 0.065 0.000 2.347 267 V HA 0.331 4.450 4.120 -0.001 0.000 0.280 267 V C 0.593 176.709 176.094 0.037 0.000 1.021 267 V CA -0.886 61.446 62.300 0.054 0.000 0.847 267 V CB 0.690 32.546 31.823 0.055 0.000 0.990 267 V HN 0.873 nan 8.190 nan 0.000 0.444 268 N N 4.070 122.786 118.700 0.027 0.000 2.699 268 N HA -0.245 4.495 4.740 -0.001 0.000 0.256 268 N C 1.188 176.710 175.510 0.020 0.000 0.993 268 N CA 0.530 53.592 53.050 0.020 0.000 0.759 268 N CB -0.793 37.705 38.487 0.018 0.000 0.906 268 N HN 1.411 nan 8.380 nan 0.000 0.541 269 G N -1.150 107.661 108.800 0.018 0.000 2.205 269 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.261 269 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.261 269 G C 0.047 174.960 174.900 0.023 0.000 0.980 269 G CA 0.933 46.043 45.100 0.016 0.000 0.632 269 G HN 0.491 nan 8.290 nan 0.000 0.533 270 K N 0.160 120.579 120.400 0.032 0.000 2.208 270 K HA 0.630 4.950 4.320 -0.001 0.000 0.247 270 K C -0.246 176.388 176.600 0.056 0.000 0.953 270 K CA -0.112 56.201 56.287 0.045 0.000 0.837 270 K CB 1.914 34.443 32.500 0.049 0.000 1.131 270 K HN 0.104 nan 8.250 nan 0.000 0.431 271 T N 1.982 116.584 114.554 0.081 0.000 2.749 271 T HA 0.481 4.831 4.350 -0.001 0.000 0.287 271 T C -0.835 173.995 174.700 0.216 0.000 0.970 271 T CA -0.639 61.525 62.100 0.106 0.000 0.980 271 T CB 0.233 69.186 68.868 0.142 0.000 0.924 271 T HN 0.770 nan 8.240 nan 0.000 0.456 272 R N 2.713 123.337 120.500 0.206 0.000 2.752 272 R HA 0.619 4.958 4.340 -0.001 0.000 0.271 272 R C -1.079 175.411 176.300 0.316 0.000 1.026 272 R CA -1.280 54.995 56.100 0.290 0.000 0.901 272 R CB 1.274 31.666 30.300 0.154 0.000 1.243 272 R HN 0.609 nan 8.270 nan 0.000 0.463 273 K N 1.463 122.072 120.400 0.348 0.000 2.132 273 K HA 0.411 4.730 4.320 -0.001 0.000 0.241 273 K C -0.443 176.283 176.600 0.211 0.000 1.000 273 K CA -0.887 55.589 56.287 0.315 0.000 0.911 273 K CB 1.019 33.667 32.500 0.247 0.000 1.093 273 K HN 0.392 nan 8.250 nan 0.000 0.460 274 L N 1.445 122.784 121.223 0.194 0.000 2.436 274 L HA 0.148 4.488 4.340 -0.001 0.000 0.265 274 L C 0.530 177.576 176.870 0.295 0.000 1.168 274 L CA -0.470 54.469 54.840 0.165 0.000 0.815 274 L CB 0.337 42.451 42.059 0.092 0.000 1.109 274 L HN 0.744 nan 8.230 nan 0.000 0.462 275 H N 3.049 122.205 119.070 0.143 0.000 2.511 275 H HA 0.164 4.720 4.556 -0.001 0.000 0.346 275 H C -1.931 173.454 175.328 0.094 0.000 1.128 275 H CA -1.341 54.797 56.048 0.150 0.000 1.342 275 H CB 1.607 31.409 29.762 0.067 0.000 1.470 275 H HN 0.269 nan 8.280 nan 0.000 0.546 276 P HA -0.251 nan 4.420 nan 0.000 0.216 276 P C 1.364 178.654 177.300 -0.016 0.000 1.157 276 P CA 1.810 64.786 63.100 -0.207 0.000 0.880 276 P CB 0.151 31.642 31.700 -0.349 0.000 0.791 277 R N 0.432 121.131 120.500 0.332 0.000 2.103 277 R HA -0.193 4.147 4.340 -0.001 0.000 0.242 277 R C 2.081 178.366 176.300 -0.025 0.000 1.142 277 R CA 1.870 58.055 56.100 0.142 0.000 0.960 277 R CB -0.892 29.490 30.300 0.138 0.000 0.858 277 R HN 0.237 nan 8.270 nan 0.000 0.439 278 E N -0.826 119.398 120.200 0.040 0.000 2.110 278 E HA -0.199 4.150 4.350 -0.001 0.000 0.193 278 E C 2.153 178.674 176.600 -0.132 0.000 0.988 278 E CA 1.380 57.752 56.400 -0.046 0.000 0.804 278 E CB -0.152 29.541 29.700 -0.012 0.000 0.745 278 E HN 0.426 nan 8.360 nan 0.000 0.458 279 C N 0.945 120.138 119.300 -0.179 0.000 2.432 279 C HA -0.115 4.345 4.460 -0.001 0.000 0.277 279 C C 2.941 177.575 174.990 -0.594 0.000 1.249 279 C CA 0.753 59.589 59.018 -0.303 0.000 1.725 279 C CB -1.065 26.522 27.740 -0.255 0.000 2.028 279 C HN 0.531 nan 8.230 nan 0.000 0.477 280 A N 0.892 123.138 122.820 -0.957 0.000 1.873 280 A HA -0.239 4.081 4.320 -0.001 0.000 0.218 280 A C 2.247 179.706 177.584 -0.209 0.000 1.193 280 A CA 1.809 53.344 52.037 -0.836 0.000 0.629 280 A CB -0.616 18.067 19.000 -0.528 0.000 0.826 280 A HN 0.674 nan 8.150 nan 0.000 0.447 281 R N -1.231 119.178 120.500 -0.152 0.000 2.081 281 R HA -0.080 4.259 4.340 -0.001 0.000 0.235 281 R C 1.940 178.207 176.300 -0.055 0.000 1.131 281 R CA 1.354 57.418 56.100 -0.060 0.000 0.960 281 R CB -0.682 29.584 30.300 -0.056 0.000 0.856 281 R HN 0.365 nan 8.270 nan 0.000 0.436 282 V N 0.906 120.766 119.914 -0.090 0.000 2.913 282 V HA -0.127 3.993 4.120 -0.001 0.000 0.260 282 V C 1.576 177.655 176.094 -0.025 0.000 1.098 282 V CA 1.245 63.506 62.300 -0.066 0.000 1.121 282 V CB -0.084 31.689 31.823 -0.083 0.000 0.714 282 V HN 0.301 nan 8.190 nan 0.000 0.487 283 M N -0.818 118.787 119.600 0.008 0.000 2.428 283 M HA 0.339 4.818 4.480 -0.001 0.000 0.239 283 M C 1.558 177.890 176.300 0.053 0.000 1.121 283 M CA 0.929 56.291 55.300 0.104 0.000 1.019 283 M CB -0.219 32.564 32.600 0.305 0.000 1.485 283 M HN 0.445 nan 8.290 nan 0.000 0.484 284 G N 0.687 109.496 108.800 0.014 0.000 2.136 284 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.242 284 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.242 284 G C -0.335 174.505 174.900 -0.099 0.000 0.989 284 G CA -0.203 44.863 45.100 -0.056 0.000 0.682 284 G HN 0.437 nan 8.290 nan 0.000 0.522 285 Y N 1.560 121.817 120.300 -0.071 0.000 2.309 285 Y HA 0.444 4.994 4.550 -0.001 0.000 0.327 285 Y C -1.071 174.827 175.900 -0.002 0.000 1.172 285 Y CA -1.573 56.496 58.100 -0.052 0.000 1.280 285 Y CB 0.968 39.370 38.460 -0.097 0.000 1.234 285 Y HN 0.062 nan 8.280 nan 0.000 0.512 286 P HA 0.052 nan 4.420 nan 0.000 0.275 286 P C -0.570 176.833 177.300 0.172 0.000 1.228 286 P CA -0.145 63.036 63.100 0.134 0.000 0.786 286 P CB 1.209 32.981 31.700 0.121 0.000 0.927 287 D N 0.310 120.774 120.400 0.107 0.000 2.351 287 D HA -0.136 4.504 4.640 -0.001 0.000 0.216 287 D C 1.764 178.125 176.300 0.102 0.000 0.968 287 D CA 1.401 55.457 54.000 0.094 0.000 0.899 287 D CB -0.194 40.635 40.800 0.048 0.000 0.907 287 D HN 0.371 nan 8.370 nan 0.000 0.514 288 S N -0.884 114.879 115.700 0.105 0.000 2.522 288 S HA -0.111 4.359 4.470 -0.001 0.000 0.227 288 S C 0.638 175.278 174.600 0.067 0.000 0.986 288 S CA -0.403 57.837 58.200 0.066 0.000 0.929 288 S CB -0.471 62.756 63.200 0.044 0.000 0.769 288 S HN 0.288 nan 8.310 nan 0.000 0.529 289 Y N 3.457 123.789 120.300 0.053 0.000 2.544 289 Y HA 0.272 4.821 4.550 -0.001 0.000 0.330 289 Y C 0.226 176.144 175.900 0.030 0.000 1.136 289 Y CA -0.321 57.813 58.100 0.056 0.000 1.417 289 Y CB 0.396 38.968 38.460 0.188 0.000 1.229 289 Y HN 0.057 nan 8.280 nan 0.000 0.532 290 K N 6.501 126.619 120.400 -0.469 0.000 2.316 290 K HA 0.319 4.638 4.320 -0.001 0.000 0.289 290 K C -0.579 175.935 176.600 -0.143 0.000 1.070 290 K CA -0.638 55.495 56.287 -0.256 0.000 0.928 290 K CB 0.665 32.985 32.500 -0.299 0.000 1.039 290 K HN 0.560 nan 8.250 nan 0.000 0.480 291 V N 0.621 120.585 119.914 0.084 0.000 2.834 291 V HA 0.151 4.270 4.120 -0.001 0.000 0.301 291 V C 0.475 176.601 176.094 0.054 0.000 1.066 291 V CA -0.726 61.675 62.300 0.168 0.000 1.052 291 V CB 1.085 33.055 31.823 0.244 0.000 1.021 291 V HN 0.736 nan 8.190 nan 0.000 0.480 292 H N 5.470 124.528 119.070 -0.022 0.000 2.815 292 H HA 0.220 4.775 4.556 -0.001 0.000 0.350 292 H C -1.592 173.708 175.328 -0.048 0.000 1.080 292 H CA -0.871 55.154 56.048 -0.038 0.000 1.433 292 H CB 1.908 31.638 29.762 -0.053 0.000 1.432 292 H HN 0.619 nan 8.280 nan 0.000 0.592 293 P HA -0.123 nan 4.420 nan 0.000 0.219 293 P C 0.503 177.832 177.300 0.049 0.000 1.146 293 P CA 0.698 63.739 63.100 -0.098 0.000 0.808 293 P CB 0.267 31.859 31.700 -0.181 0.000 0.779 294 S N 0.270 116.125 115.700 0.257 0.000 2.400 294 S HA 0.197 4.666 4.470 -0.001 0.000 0.295 294 S C 1.501 176.094 174.600 -0.012 0.000 1.113 294 S CA -0.082 58.169 58.200 0.086 0.000 1.064 294 S CB -0.176 63.025 63.200 0.002 0.000 0.990 294 S HN 0.240 nan 8.310 nan 0.000 0.502 295 T N 2.529 117.048 114.554 -0.057 0.000 2.737 295 T HA -0.169 4.181 4.350 -0.001 0.000 0.269 295 T C 1.976 176.609 174.700 -0.111 0.000 1.040 295 T CA 1.918 63.922 62.100 -0.160 0.000 1.142 295 T CB -0.708 68.092 68.868 -0.113 0.000 0.861 295 T HN 0.551 nan 8.240 nan 0.000 0.456 296 S N 0.583 116.273 115.700 -0.016 0.000 2.382 296 S HA -0.146 4.324 4.470 -0.001 0.000 0.228 296 S C 2.257 176.809 174.600 -0.080 0.000 1.027 296 S CA 1.015 59.229 58.200 0.023 0.000 0.991 296 S CB -0.469 62.711 63.200 -0.033 0.000 0.823 296 S HN 0.516 nan 8.310 nan 0.000 0.469 297 Q N 0.348 120.015 119.800 -0.222 0.000 2.311 297 Q HA 0.214 4.553 4.340 -0.001 0.000 0.203 297 Q C 2.349 178.192 176.000 -0.262 0.000 0.954 297 Q CA 1.039 56.638 55.803 -0.340 0.000 0.885 297 Q CB -0.609 27.729 28.738 -0.668 0.000 0.963 297 Q HN 0.646 nan 8.270 nan 0.000 0.471 298 A N -0.040 122.659 122.820 -0.201 0.000 1.872 298 A HA -0.163 4.157 4.320 -0.001 0.000 0.214 298 A C 1.749 179.270 177.584 -0.105 0.000 1.187 298 A CA 0.978 52.896 52.037 -0.199 0.000 0.614 298 A CB -0.712 18.187 19.000 -0.167 0.000 0.826 298 A HN 0.250 nan 8.150 nan 0.000 0.442 299 Y N 0.261 120.579 120.300 0.029 0.000 2.181 299 Y HA -0.190 4.360 4.550 -0.001 0.000 0.288 299 Y C 2.400 178.296 175.900 -0.007 0.000 1.146 299 Y CA 1.630 59.772 58.100 0.070 0.000 1.164 299 Y CB -0.419 38.059 38.460 0.030 0.000 0.982 299 Y HN 0.361 nan 8.280 nan 0.000 0.515 300 K N 0.333 120.760 120.400 0.046 0.000 2.002 300 K HA -0.259 4.061 4.320 -0.001 0.000 0.209 300 K C 2.011 178.540 176.600 -0.119 0.000 1.048 300 K CA 1.936 58.158 56.287 -0.108 0.000 0.930 300 K CB -0.197 32.172 32.500 -0.219 0.000 0.714 300 K HN 0.386 nan 8.250 nan 0.000 0.438 301 Q N -0.610 119.081 119.800 -0.181 0.000 2.077 301 Q HA -0.183 4.157 4.340 -0.001 0.000 0.206 301 Q C 2.033 177.875 176.000 -0.264 0.000 0.989 301 Q CA 1.921 57.567 55.803 -0.261 0.000 0.853 301 Q CB -0.170 28.324 28.738 -0.407 0.000 0.907 301 Q HN 0.289 nan 8.270 nan 0.000 0.418 302 F N -0.175 119.745 119.950 -0.049 0.000 2.325 302 F HA 0.012 4.538 4.527 -0.001 0.000 0.299 302 F C 2.264 178.069 175.800 0.008 0.000 1.090 302 F CA 1.005 58.977 58.000 -0.046 0.000 1.392 302 F CB -0.858 38.115 39.000 -0.045 0.000 1.053 302 F HN 0.107 nan 8.300 nan 0.000 0.521 303 G N 0.517 109.419 108.800 0.170 0.000 2.440 303 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.218 303 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.218 303 G C 1.080 176.022 174.900 0.070 0.000 1.154 303 G CA 1.098 46.261 45.100 0.106 0.000 0.767 303 G HN 0.445 nan 8.290 nan 0.000 0.552 304 N N -0.392 118.333 118.700 0.041 0.000 2.389 304 N HA 0.238 4.978 4.740 -0.001 0.000 0.260 304 N C 0.386 175.931 175.510 0.060 0.000 1.191 304 N CA -0.010 53.065 53.050 0.041 0.000 0.885 304 N CB 0.467 38.975 38.487 0.036 0.000 1.162 304 N HN 0.152 nan 8.380 nan 0.000 0.512 305 S N -0.641 115.119 115.700 0.099 0.000 2.477 305 S HA 0.570 5.040 4.470 -0.001 0.000 0.261 305 S C -0.355 174.315 174.600 0.118 0.000 1.197 305 S CA -0.435 57.853 58.200 0.147 0.000 1.015 305 S CB 0.523 63.876 63.200 0.255 0.000 1.077 305 S HN 0.099 nan 8.310 nan 0.000 0.505 306 V N 0.932 120.921 119.914 0.126 0.000 2.888 306 V HA 0.550 4.669 4.120 -0.001 0.000 0.309 306 V C -1.166 174.924 176.094 -0.007 0.000 1.114 306 V CA -0.757 61.549 62.300 0.010 0.000 0.940 306 V CB 1.976 33.716 31.823 -0.139 0.000 1.021 306 V HN 0.622 nan 8.190 nan 0.000 0.426 307 V N 8.192 128.096 119.914 -0.016 0.000 2.390 307 V HA 0.089 4.209 4.120 -0.001 0.000 0.260 307 V C 1.714 177.716 176.094 -0.153 0.000 1.043 307 V CA 0.034 62.307 62.300 -0.046 0.000 1.047 307 V CB 0.080 31.903 31.823 -0.000 0.000 1.066 307 V HN 0.771 nan 8.190 nan 0.000 0.481 308 I N 3.649 124.067 120.570 -0.253 0.000 2.074 308 I HA -0.325 3.844 4.170 -0.001 0.000 0.238 308 I C 2.259 178.216 176.117 -0.267 0.000 1.037 308 I CA 2.110 63.215 61.300 -0.324 0.000 1.301 308 I CB -1.122 36.625 38.000 -0.422 0.000 1.016 308 I HN 0.712 nan 8.210 nan 0.000 0.400 309 N N 0.681 119.248 118.700 -0.221 0.000 2.096 309 N HA -0.192 4.547 4.740 -0.001 0.000 0.195 309 N C 1.902 177.224 175.510 -0.313 0.000 1.017 309 N CA 1.566 54.458 53.050 -0.263 0.000 0.870 309 N CB -0.294 38.133 38.487 -0.100 0.000 1.024 309 N HN 0.219 nan 8.380 nan 0.000 0.434 310 V N 1.569 121.381 119.914 -0.169 0.000 2.255 310 V HA -0.211 3.908 4.120 -0.001 0.000 0.247 310 V C 2.303 178.251 176.094 -0.244 0.000 1.051 310 V CA 1.460 63.633 62.300 -0.212 0.000 1.018 310 V CB -0.586 31.062 31.823 -0.293 0.000 0.641 310 V HN 0.208 nan 8.190 nan 0.000 0.445 311 L N -0.240 120.836 121.223 -0.246 0.000 2.129 311 L HA -0.226 4.114 4.340 -0.001 0.000 0.212 311 L C 2.531 179.351 176.870 -0.083 0.000 1.087 311 L CA 1.737 56.478 54.840 -0.164 0.000 0.757 311 L CB -1.108 40.732 42.059 -0.365 0.000 0.896 311 L HN 0.433 nan 8.230 nan 0.000 0.434 312 Q N -1.931 117.746 119.800 -0.206 0.000 1.993 312 Q HA -0.240 4.100 4.340 -0.001 0.000 0.202 312 Q C 2.274 178.217 176.000 -0.094 0.000 0.984 312 Q CA 1.927 57.613 55.803 -0.196 0.000 0.837 312 Q CB -0.384 28.136 28.738 -0.364 0.000 0.902 312 Q HN 0.404 nan 8.270 nan 0.000 0.423 313 Y N 0.792 121.090 120.300 -0.004 0.000 2.081 313 Y HA -0.254 4.296 4.550 -0.001 0.000 0.280 313 Y C 2.170 178.094 175.900 0.040 0.000 1.163 313 Y CA 1.027 59.134 58.100 0.012 0.000 1.135 313 Y CB -0.646 37.795 38.460 -0.031 0.000 0.970 313 Y HN 0.121 nan 8.280 nan 0.000 0.498 314 I N -0.463 120.189 120.570 0.137 0.000 2.163 314 I HA -0.350 3.819 4.170 -0.001 0.000 0.243 314 I C 2.597 178.774 176.117 0.100 0.000 1.085 314 I CA 1.298 62.654 61.300 0.093 0.000 1.347 314 I CB -0.767 37.268 38.000 0.059 0.000 1.044 314 I HN 0.196 nan 8.210 nan 0.000 0.408 315 A N 0.148 123.058 122.820 0.150 0.000 1.940 315 A HA -0.292 4.027 4.320 -0.001 0.000 0.219 315 A C 2.302 179.966 177.584 0.132 0.000 1.176 315 A CA 1.652 53.775 52.037 0.143 0.000 0.631 315 A CB -1.067 18.031 19.000 0.163 0.000 0.814 315 A HN 0.540 nan 8.150 nan 0.000 0.446 316 Y N 1.338 121.673 120.300 0.057 0.000 2.145 316 Y HA -0.255 4.294 4.550 -0.001 0.000 0.286 316 Y C 2.189 178.126 175.900 0.061 0.000 1.145 316 Y CA 2.286 60.421 58.100 0.059 0.000 1.148 316 Y CB -0.295 38.209 38.460 0.074 0.000 0.981 316 Y HN 0.363 nan 8.280 nan 0.000 0.507 317 N N 0.497 119.342 118.700 0.242 0.000 2.120 317 N HA -0.185 4.554 4.740 -0.001 0.000 0.188 317 N C 1.905 177.528 175.510 0.187 0.000 1.024 317 N CA 1.873 54.997 53.050 0.125 0.000 0.852 317 N CB -0.484 37.977 38.487 -0.044 0.000 1.003 317 N HN 0.441 nan 8.380 nan 0.000 0.424 318 I N 0.248 120.971 120.570 0.255 0.000 2.264 318 I HA -0.212 3.957 4.170 -0.001 0.000 0.248 318 I C 2.288 178.467 176.117 0.103 0.000 1.111 318 I CA 1.324 62.750 61.300 0.210 0.000 1.382 318 I CB -0.677 37.303 38.000 -0.033 0.000 1.060 318 I HN 0.196 nan 8.210 nan 0.000 0.418 319 G N 0.150 108.945 108.800 -0.009 0.000 2.433 319 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.216 319 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.216 319 G C 1.738 176.563 174.900 -0.126 0.000 1.186 319 G CA 0.921 45.966 45.100 -0.091 0.000 0.779 319 G HN 0.369 nan 8.290 nan 0.000 0.543 320 S N 1.026 116.602 115.700 -0.207 0.000 2.365 320 S HA -0.167 4.303 4.470 -0.001 0.000 0.225 320 S C 2.713 177.278 174.600 -0.059 0.000 1.039 320 S CA 1.609 59.715 58.200 -0.156 0.000 1.033 320 S CB -0.437 62.672 63.200 -0.151 0.000 0.887 320 S HN 0.366 nan 8.310 nan 0.000 0.447 321 S N 1.566 117.239 115.700 -0.044 0.000 2.370 321 S HA 0.012 4.481 4.470 -0.001 0.000 0.226 321 S C 1.776 176.323 174.600 -0.087 0.000 1.033 321 S CA 0.994 59.148 58.200 -0.078 0.000 1.011 321 S CB -0.435 62.693 63.200 -0.119 0.000 0.852 321 S HN 0.359 nan 8.310 nan 0.000 0.457 322 L N 1.447 122.622 121.223 -0.080 0.000 2.275 322 L HA -0.015 4.325 4.340 -0.001 0.000 0.215 322 L C 1.447 178.297 176.870 -0.032 0.000 1.119 322 L CA 0.685 55.486 54.840 -0.066 0.000 0.790 322 L CB -0.368 41.682 42.059 -0.015 0.000 0.919 322 L HN 0.261 nan 8.230 nan 0.000 0.443 323 N N -0.576 118.118 118.700 -0.010 0.000 2.336 323 N HA -0.011 4.729 4.740 -0.001 0.000 0.189 323 N C -0.047 175.486 175.510 0.039 0.000 1.113 323 N CA 0.204 53.252 53.050 -0.004 0.000 0.858 323 N CB 0.337 38.813 38.487 -0.018 0.000 0.970 323 N HN 0.100 nan 8.380 nan 0.000 0.471 324 F N 2.221 122.109 119.950 -0.103 0.000 2.425 324 F HA 0.255 4.782 4.527 -0.000 0.000 0.354 324 F C -0.081 175.653 175.800 -0.111 0.000 1.162 324 F CA -0.689 57.252 58.000 -0.097 0.000 1.250 324 F CB 0.065 39.011 39.000 -0.089 0.000 1.579 324 F HN -0.305 nan 8.300 nan 0.000 0.589 325 K N 6.348 126.517 120.400 -0.385 0.000 2.682 325 K HA 0.284 4.604 4.320 -0.001 0.000 0.189 325 K C -2.265 174.015 176.600 -0.534 0.000 1.062 325 K CA -1.512 54.544 56.287 -0.384 0.000 0.997 325 K CB 0.281 32.621 32.500 -0.267 0.000 1.405 325 K HN 0.369 nan 8.250 nan 0.000 0.588 326 P HA 0.063 nan 4.420 nan 0.000 0.274 326 P C -0.389 176.679 177.300 -0.388 0.000 1.256 326 P CA -0.262 62.516 63.100 -0.537 0.000 0.795 326 P CB 0.629 31.986 31.700 -0.572 0.000 1.038 327 Y N 0.000 120.210 120.300 -0.150 0.000 2.660 327 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 327 Y CA 0.000 58.043 58.100 -0.094 0.000 1.940 327 Y CB 0.000 38.417 38.460 -0.071 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758