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 1a4r_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQTIKCVVVG DVAVGKTCLL ISYTTNKFPS EYVPTVFDNY AVTVMIGGEP DATA SEQUENCE YTLGLFDTAG QEDYDRLRPL SYPQTDVFLV CFSVVSPSSF ENVKEKWVPE DATA SEQUENCE ITHHcPKTPF LLVGTQIDLR DDPSTIEKLA KNKQKPITPE TAEKLARDLK DATA SEQUENCE AVKYVECSAL TQKGLKNVFD EAILAALEPP EPKKSRRcVL 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 0.000 176.226 176.300 -0.123 0.000 1.140 1 M CA 0.000 55.248 55.300 -0.087 0.000 0.988 1 M CB 0.000 32.542 32.600 -0.096 0.000 1.302 2 Q N 2.504 122.159 119.800 -0.242 0.000 2.267 2 Q HA 0.657 4.997 4.340 0.000 0.000 0.255 2 Q C -0.912 174.974 176.000 -0.190 0.000 0.923 2 Q CA 0.607 56.208 55.803 -0.337 0.000 0.925 2 Q CB 1.188 29.405 28.738 -0.868 0.000 1.195 2 Q HN 0.692 nan 8.270 nan 0.000 0.417 3 T N 0.634 115.173 114.554 -0.025 0.000 2.896 3 T HA 0.768 5.118 4.350 0.000 0.000 0.297 3 T C -0.673 174.115 174.700 0.146 0.000 1.108 3 T CA -0.798 61.354 62.100 0.087 0.000 1.004 3 T CB 0.755 69.663 68.868 0.067 0.000 1.159 3 T HN 0.480 nan 8.240 nan 0.000 0.499 4 I N 1.503 122.172 120.570 0.165 0.000 2.478 4 I HA 0.433 4.603 4.170 0.000 0.000 0.287 4 I C -0.356 175.839 176.117 0.129 0.000 1.042 4 I CA -0.837 60.546 61.300 0.139 0.000 1.067 4 I CB 2.165 40.254 38.000 0.148 0.000 1.233 4 I HN 0.631 nan 8.210 nan 0.000 0.431 5 K N 5.934 126.375 120.400 0.069 0.000 2.234 5 K HA 0.482 4.802 4.320 0.000 0.000 0.277 5 K C -1.245 175.336 176.600 -0.031 0.000 1.038 5 K CA -0.358 55.954 56.287 0.042 0.000 0.888 5 K CB 1.405 33.827 32.500 -0.129 0.000 1.091 5 K HN 0.697 nan 8.250 nan 0.000 0.467 6 C N 5.735 125.085 119.300 0.083 0.000 2.316 6 C HA 0.495 4.956 4.460 0.000 0.000 0.324 6 C C -0.715 174.295 174.990 0.034 0.000 1.226 6 C CA -0.546 58.479 59.018 0.012 0.000 1.450 6 C CB 0.084 27.895 27.740 0.118 0.000 2.123 6 C HN 0.599 nan 8.230 nan 0.000 0.454 7 V N 6.955 126.715 119.914 -0.258 0.000 2.439 7 V HA 0.440 4.560 4.120 0.000 0.000 0.282 7 V C 0.039 176.128 176.094 -0.007 0.000 1.039 7 V CA -0.295 61.914 62.300 -0.152 0.000 0.913 7 V CB 1.708 33.283 31.823 -0.413 0.000 0.983 7 V HN 0.696 nan 8.190 nan 0.000 0.460 8 V N 6.260 126.242 119.914 0.113 0.000 2.370 8 V HA 0.549 4.669 4.120 0.000 0.000 0.283 8 V C -0.057 176.061 176.094 0.042 0.000 1.023 8 V CA -0.370 61.980 62.300 0.083 0.000 0.857 8 V CB 1.606 33.481 31.823 0.087 0.000 0.985 8 V HN 0.749 nan 8.190 nan 0.000 0.443 9 V N 2.253 122.144 119.914 -0.039 0.000 2.960 9 V HA 1.162 5.283 4.120 0.000 0.000 0.315 9 V C 0.035 175.753 176.094 -0.626 0.000 1.087 9 V CA -0.129 61.999 62.300 -0.288 0.000 0.982 9 V CB 1.678 33.394 31.823 -0.179 0.000 1.039 9 V HN 1.320 nan 8.190 nan 0.000 0.437 10 G N 0.858 108.912 108.800 -1.242 0.000 2.347 10 G HA2 0.348 4.309 3.960 0.000 0.000 0.303 10 G HA3 0.348 4.309 3.960 0.000 0.000 0.303 10 G C -1.718 172.738 174.900 -0.740 0.000 1.481 10 G CA -0.751 43.619 45.100 -1.218 0.000 0.914 10 G HN 0.899 nan 8.290 nan 0.000 0.638 11 D N -0.395 119.910 120.400 -0.159 0.000 2.443 11 D HA 0.306 4.946 4.640 0.000 0.000 0.234 11 D C 1.225 177.595 176.300 0.117 0.000 1.172 11 D CA 0.158 54.306 54.000 0.246 0.000 0.878 11 D CB 1.210 42.201 40.800 0.319 0.000 1.204 11 D HN 0.340 nan 8.370 nan 0.000 0.453 12 V N 1.506 121.522 119.914 0.170 0.000 2.763 12 V HA 0.288 4.408 4.120 0.000 0.000 0.306 12 V C 1.263 177.424 176.094 0.113 0.000 1.059 12 V CA 0.723 63.103 62.300 0.133 0.000 1.138 12 V CB 0.527 32.446 31.823 0.160 0.000 0.940 12 V HN 0.859 nan 8.190 nan 0.000 0.489 13 A N 2.528 125.402 122.820 0.090 0.000 3.201 13 A HA -0.154 4.166 4.320 0.000 0.000 0.260 13 A C 1.230 178.857 177.584 0.071 0.000 1.222 13 A CA 1.239 53.322 52.037 0.077 0.000 1.124 13 A CB -2.298 16.752 19.000 0.083 0.000 1.155 13 A HN 2.000 nan 8.150 nan 0.000 0.924 14 V N -3.080 116.872 119.914 0.063 0.000 3.217 14 V HA 0.495 4.616 4.120 0.000 0.000 0.264 14 V C 1.814 177.925 176.094 0.029 0.000 1.135 14 V CA 1.628 63.958 62.300 0.050 0.000 1.142 14 V CB -0.247 31.601 31.823 0.042 0.000 0.754 14 V HN 2.534 nan 8.190 nan 0.000 0.484 15 G N 0.312 109.133 108.800 0.036 0.000 2.145 15 G HA2 -0.204 3.756 3.960 0.000 0.000 0.176 15 G HA3 -0.204 3.756 3.960 0.000 0.000 0.176 15 G C 0.482 175.401 174.900 0.031 0.000 1.013 15 G CA 0.304 45.431 45.100 0.045 0.000 0.689 15 G HN 0.490 nan 8.290 nan 0.000 0.506 16 K N -0.384 120.028 120.400 0.019 0.000 2.032 16 K HA -0.095 4.225 4.320 0.000 0.000 0.209 16 K C 2.564 179.186 176.600 0.037 0.000 1.048 16 K CA 1.970 58.270 56.287 0.021 0.000 0.927 16 K CB -0.309 32.200 32.500 0.016 0.000 0.712 16 K HN 0.353 nan 8.250 nan 0.000 0.441 17 T N 1.067 115.642 114.554 0.036 0.000 2.737 17 T HA -0.152 4.198 4.350 0.000 0.000 0.265 17 T C 2.217 176.884 174.700 -0.056 0.000 1.038 17 T CA 1.215 63.320 62.100 0.009 0.000 1.144 17 T CB -0.486 68.386 68.868 0.006 0.000 0.866 17 T HN 0.290 nan 8.240 nan 0.000 0.434 18 C N 1.492 120.759 119.300 -0.055 0.000 2.413 18 C HA -0.010 4.450 4.460 0.000 0.000 0.277 18 C C 2.697 177.696 174.990 0.015 0.000 1.265 18 C CA 0.704 59.664 59.018 -0.097 0.000 1.752 18 C CB -1.453 26.265 27.740 -0.037 0.000 1.998 18 C HN 0.672 nan 8.230 nan 0.000 0.489 19 L N -0.529 120.733 121.223 0.065 0.000 2.217 19 L HA 0.040 4.381 4.340 0.000 0.000 0.211 19 L C 2.110 179.038 176.870 0.097 0.000 1.107 19 L CA 1.763 56.674 54.840 0.119 0.000 0.783 19 L CB -0.616 41.509 42.059 0.110 0.000 0.919 19 L HN 0.250 nan 8.230 nan 0.000 0.442 20 L N -0.578 120.630 121.223 -0.024 0.000 2.044 20 L HA -0.090 4.250 4.340 0.000 0.000 0.205 20 L C 2.533 179.171 176.870 -0.385 0.000 1.075 20 L CA 1.269 55.979 54.840 -0.216 0.000 0.747 20 L CB -0.279 41.572 42.059 -0.348 0.000 0.903 20 L HN 0.268 nan 8.230 nan 0.000 0.435 21 I N -1.138 119.237 120.570 -0.325 0.000 2.202 21 I HA -0.296 3.875 4.170 0.000 0.000 0.242 21 I C 2.763 178.796 176.117 -0.141 0.000 1.091 21 I CA 1.087 62.228 61.300 -0.265 0.000 1.368 21 I CB -0.182 37.710 38.000 -0.180 0.000 1.058 21 I HN 0.120 nan 8.210 nan 0.000 0.410 22 S N -0.449 115.221 115.700 -0.049 0.000 2.374 22 S HA -0.280 4.190 4.470 0.000 0.000 0.227 22 S C 2.043 176.663 174.600 0.032 0.000 1.037 22 S CA 1.708 59.938 58.200 0.050 0.000 1.024 22 S CB -0.361 62.951 63.200 0.185 0.000 0.861 22 S HN 0.501 nan 8.310 nan 0.000 0.456 23 Y N 2.095 122.311 120.300 -0.140 0.000 2.220 23 Y HA -0.098 4.452 4.550 0.000 0.000 0.291 23 Y C 2.682 178.425 175.900 -0.261 0.000 1.129 23 Y CA 2.048 60.012 58.100 -0.227 0.000 1.161 23 Y CB -0.880 37.293 38.460 -0.478 0.000 0.997 23 Y HN 0.406 nan 8.280 nan 0.000 0.522 24 T N -3.283 111.086 114.554 -0.308 0.000 2.904 24 T HA -0.116 4.234 4.350 0.000 0.000 0.267 24 T C 1.668 176.231 174.700 -0.229 0.000 1.059 24 T CA 1.503 63.403 62.100 -0.332 0.000 1.137 24 T CB -0.963 67.767 68.868 -0.231 0.000 0.879 24 T HN 0.488 nan 8.240 nan 0.000 0.467 25 T N -1.176 113.280 114.554 -0.163 0.000 3.040 25 T HA 0.190 4.540 4.350 0.000 0.000 0.250 25 T C 0.874 175.520 174.700 -0.091 0.000 1.058 25 T CA 0.013 62.051 62.100 -0.104 0.000 0.988 25 T CB -0.349 68.480 68.868 -0.065 0.000 0.993 25 T HN 0.327 nan 8.240 nan 0.000 0.519 26 N N 0.659 119.297 118.700 -0.105 0.000 2.800 26 N HA -0.141 4.599 4.740 0.000 0.000 0.250 26 N C -0.424 175.079 175.510 -0.012 0.000 1.078 26 N CA 1.114 54.125 53.050 -0.066 0.000 0.804 26 N CB -1.034 37.405 38.487 -0.079 0.000 1.135 26 N HN 0.634 nan 8.380 nan 0.000 0.565 27 K N -0.034 120.369 120.400 0.004 0.000 2.553 27 K HA 0.304 4.624 4.320 0.000 0.000 0.250 27 K C -1.132 175.514 176.600 0.078 0.000 0.953 27 K CA -0.599 55.716 56.287 0.046 0.000 0.800 27 K CB 1.174 33.685 32.500 0.019 0.000 1.243 27 K HN -0.024 nan 8.250 nan 0.000 0.435 28 F N 6.309 126.251 119.950 -0.015 0.000 2.467 28 F HA 0.277 4.804 4.527 0.000 0.000 0.362 28 F C -1.706 174.091 175.800 -0.005 0.000 1.090 28 F CA -1.870 56.124 58.000 -0.011 0.000 1.202 28 F CB 0.827 39.823 39.000 -0.007 0.000 1.113 28 F HN 0.370 nan 8.300 nan 0.000 0.541 29 P HA 0.020 nan 4.420 nan 0.000 0.241 29 P C 0.179 177.220 177.300 -0.433 0.000 1.760 29 P CA 0.194 63.045 63.100 -0.415 0.000 1.081 29 P CB -0.188 31.285 31.700 -0.378 0.000 1.975 30 S N 0.347 115.997 115.700 -0.083 0.000 2.442 30 S HA -0.166 4.304 4.470 0.000 0.000 0.236 30 S C 1.546 176.190 174.600 0.072 0.000 1.007 30 S CA 1.041 59.335 58.200 0.156 0.000 0.965 30 S CB -0.263 63.102 63.200 0.275 0.000 0.773 30 S HN 0.305 nan 8.310 nan 0.000 0.504 31 E N 0.378 120.600 120.200 0.037 0.000 2.004 31 E HA 0.152 4.502 4.350 0.000 0.000 0.193 31 E C 0.222 176.892 176.600 0.116 0.000 0.985 31 E CA 0.948 57.390 56.400 0.070 0.000 0.832 31 E CB 0.018 29.757 29.700 0.066 0.000 0.787 31 E HN 0.624 nan 8.360 nan 0.000 0.466 32 Y N -0.696 119.568 120.300 -0.060 0.000 2.504 32 Y HA 0.452 5.002 4.550 0.000 0.000 0.344 32 Y C -1.592 174.251 175.900 -0.095 0.000 1.023 32 Y CA -1.361 56.703 58.100 -0.061 0.000 1.020 32 Y CB 1.373 39.806 38.460 -0.044 0.000 1.282 32 Y HN -0.184 nan 8.280 nan 0.000 0.454 33 V N 6.492 126.023 119.914 -0.640 0.000 2.383 33 V HA 0.352 4.472 4.120 0.000 0.000 0.275 33 V C -2.221 173.516 176.094 -0.595 0.000 1.036 33 V CA -2.020 59.980 62.300 -0.500 0.000 0.889 33 V CB 0.717 32.316 31.823 -0.374 0.000 0.985 33 V HN 0.700 nan 8.190 nan 0.000 0.459 34 P HA -0.001 nan 4.420 nan 0.000 0.255 34 P C 1.243 178.420 177.300 -0.206 0.000 1.173 34 P CA 0.462 63.509 63.100 -0.087 0.000 0.780 34 P CB 0.246 31.940 31.700 -0.009 0.000 0.758 35 T N -0.402 114.028 114.554 -0.207 0.000 2.962 35 T HA -0.028 4.323 4.350 0.000 0.000 0.270 35 T C 0.834 175.241 174.700 -0.488 0.000 1.088 35 T CA 0.339 62.254 62.100 -0.310 0.000 1.127 35 T CB -0.334 68.431 68.868 -0.171 0.000 0.883 35 T HN 0.076 nan 8.240 nan 0.000 0.493 36 V N 2.431 122.150 119.914 -0.324 0.000 2.637 36 V HA 0.249 4.370 4.120 0.000 0.000 0.296 36 V C -0.007 175.869 176.094 -0.363 0.000 1.046 36 V CA -0.719 61.383 62.300 -0.330 0.000 1.066 36 V CB -0.161 31.576 31.823 -0.144 0.000 0.968 36 V HN 0.347 nan 8.190 nan 0.000 0.483 37 F N 3.664 123.591 119.950 -0.039 0.000 2.464 37 F HA 0.326 4.853 4.527 0.000 0.000 0.353 37 F C 0.646 176.413 175.800 -0.056 0.000 1.191 37 F CA -0.161 57.817 58.000 -0.037 0.000 1.147 37 F CB -0.096 38.865 39.000 -0.064 0.000 1.294 37 F HN 0.469 nan 8.300 nan 0.000 0.583 38 D N 2.157 122.582 120.400 0.041 0.000 2.494 38 D HA 0.331 4.971 4.640 0.000 0.000 0.259 38 D C -0.677 175.475 176.300 -0.246 0.000 1.109 38 D CA -0.392 53.489 54.000 -0.198 0.000 1.040 38 D CB 1.452 41.956 40.800 -0.492 0.000 1.175 38 D HN 0.471 nan 8.370 nan 0.000 0.584 39 N N 0.078 118.456 118.700 -0.538 0.000 2.225 39 N HA 0.271 5.011 4.740 0.000 0.000 0.298 39 N C -1.432 173.638 175.510 -0.734 0.000 1.076 39 N CA -0.398 52.297 53.050 -0.591 0.000 0.792 39 N CB 1.429 39.295 38.487 -1.034 0.000 1.498 39 N HN 0.245 nan 8.380 nan 0.000 0.474 40 Y N -0.048 120.067 120.300 -0.309 0.000 2.650 40 Y HA 0.815 5.365 4.550 0.000 0.000 0.331 40 Y C -0.077 175.714 175.900 -0.181 0.000 1.082 40 Y CA -1.248 56.738 58.100 -0.191 0.000 1.171 40 Y CB 1.555 39.944 38.460 -0.118 0.000 1.326 40 Y HN 0.845 nan 8.280 nan 0.000 0.513 41 A N 0.560 123.411 122.820 0.052 0.000 2.437 41 A HA 0.753 5.073 4.320 0.000 0.000 0.293 41 A C -1.891 175.712 177.584 0.032 0.000 1.038 41 A CA -0.591 51.462 52.037 0.027 0.000 0.708 41 A CB 0.994 19.991 19.000 -0.006 0.000 1.251 41 A HN 0.467 nan 8.150 nan 0.000 0.409 42 V N 1.268 121.208 119.914 0.044 0.000 2.769 42 V HA 0.646 4.766 4.120 0.000 0.000 0.312 42 V C 0.171 176.291 176.094 0.044 0.000 1.061 42 V CA -0.423 61.888 62.300 0.018 0.000 0.931 42 V CB 2.381 34.210 31.823 0.010 0.000 1.010 42 V HN 0.922 nan 8.190 nan 0.000 0.433 43 T N 3.398 117.968 114.554 0.026 0.000 2.795 43 T HA 0.622 4.972 4.350 0.000 0.000 0.282 43 T C -0.587 174.148 174.700 0.058 0.000 0.980 43 T CA -0.200 61.931 62.100 0.052 0.000 1.012 43 T CB 1.225 70.114 68.868 0.034 0.000 0.936 43 T HN 0.378 nan 8.240 nan 0.000 0.457 44 V N 5.137 125.111 119.914 0.101 0.000 2.588 44 V HA 0.455 4.576 4.120 0.000 0.000 0.304 44 V C -0.370 175.785 176.094 0.102 0.000 1.042 44 V CA -1.034 61.317 62.300 0.084 0.000 0.877 44 V CB 1.980 33.851 31.823 0.080 0.000 0.996 44 V HN 0.775 nan 8.190 nan 0.000 0.425 45 M N 5.787 125.424 119.600 0.061 0.000 2.108 45 M HA 0.538 5.018 4.480 0.000 0.000 0.354 45 M C -0.649 175.655 176.300 0.007 0.000 1.229 45 M CA -0.029 55.310 55.300 0.066 0.000 1.081 45 M CB 0.504 33.132 32.600 0.046 0.000 1.606 45 M HN 0.414 nan 8.290 nan 0.000 0.467 46 I N 1.579 122.143 120.570 -0.010 0.000 2.439 46 I HA 0.386 4.557 4.170 0.000 0.000 0.285 46 I C 0.906 177.014 176.117 -0.015 0.000 1.021 46 I CA -0.630 60.591 61.300 -0.131 0.000 1.091 46 I CB 1.921 39.616 38.000 -0.508 0.000 1.242 46 I HN 0.942 nan 8.210 nan 0.000 0.439 47 G N 4.282 113.078 108.800 -0.008 0.000 2.323 47 G HA2 -0.149 3.811 3.960 0.000 0.000 0.292 47 G HA3 -0.149 3.811 3.960 0.000 0.000 0.292 47 G C 1.008 175.939 174.900 0.052 0.000 1.040 47 G CA 0.616 45.731 45.100 0.024 0.000 0.942 47 G HN 1.515 nan 8.290 nan 0.000 0.506 48 G N -1.683 107.145 108.800 0.048 0.000 2.175 48 G HA2 -0.209 3.751 3.960 0.000 0.000 0.265 48 G HA3 -0.209 3.751 3.960 0.000 0.000 0.265 48 G C 0.173 175.121 174.900 0.081 0.000 0.979 48 G CA 1.289 46.421 45.100 0.053 0.000 0.663 48 G HN 1.136 nan 8.290 nan 0.000 0.533 49 E N 0.878 121.161 120.200 0.137 0.000 2.179 49 E HA 0.578 4.929 4.350 0.000 0.000 0.275 49 E C -2.280 174.486 176.600 0.277 0.000 0.945 49 E CA -2.331 54.186 56.400 0.194 0.000 0.792 49 E CB 2.004 31.875 29.700 0.286 0.000 1.125 49 E HN 0.142 nan 8.360 nan 0.000 0.397 50 P HA 0.208 nan 4.420 nan 0.000 0.287 50 P C -1.227 176.167 177.300 0.157 0.000 1.281 50 P CA -0.254 62.943 63.100 0.162 0.000 0.781 50 P CB 0.385 32.121 31.700 0.061 0.000 0.903 51 Y N 0.162 120.476 120.300 0.023 0.000 2.446 51 Y HA 0.368 4.918 4.550 0.000 0.000 0.345 51 Y C 0.786 176.707 175.900 0.035 0.000 0.984 51 Y CA -0.494 57.624 58.100 0.031 0.000 1.058 51 Y CB 1.857 40.339 38.460 0.036 0.000 1.220 51 Y HN 0.168 nan 8.280 nan 0.000 0.455 52 T N 4.560 119.206 114.554 0.153 0.000 2.744 52 T HA 0.338 4.688 4.350 0.000 0.000 0.291 52 T C -0.978 173.812 174.700 0.149 0.000 0.957 52 T CA -0.416 61.754 62.100 0.116 0.000 1.002 52 T CB 0.298 69.207 68.868 0.069 0.000 0.919 52 T HN 0.335 nan 8.240 nan 0.000 0.468 53 L N 4.508 125.816 121.223 0.142 0.000 2.264 53 L HA 0.647 4.988 4.340 0.000 0.000 0.287 53 L C 0.449 177.411 176.870 0.153 0.000 1.039 53 L CA -0.173 54.761 54.840 0.157 0.000 0.829 53 L CB 0.285 42.439 42.059 0.158 0.000 1.211 53 L HN 0.680 nan 8.230 nan 0.000 0.427 54 G N 6.448 115.374 108.800 0.210 0.000 2.339 54 G HA2 0.516 4.476 3.960 0.000 0.000 0.287 54 G HA3 0.516 4.476 3.960 0.000 0.000 0.287 54 G C -0.853 174.237 174.900 0.316 0.000 1.163 54 G CA -0.550 44.694 45.100 0.241 0.000 0.872 54 G HN 0.591 nan 8.290 nan 0.000 0.464 55 L N 2.323 123.613 121.223 0.111 0.000 2.305 55 L HA 0.475 4.815 4.340 0.000 0.000 0.284 55 L C -1.017 175.918 176.870 0.108 0.000 1.013 55 L CA -0.694 54.283 54.840 0.228 0.000 0.819 55 L CB 1.534 43.699 42.059 0.177 0.000 1.227 55 L HN 0.334 nan 8.230 nan 0.000 0.417 56 F N 1.082 121.116 119.950 0.140 0.000 2.427 56 F HA 0.337 4.865 4.527 0.000 0.000 0.348 56 F C 0.446 176.331 175.800 0.142 0.000 1.125 56 F CA -0.873 57.205 58.000 0.130 0.000 0.989 56 F CB 1.213 40.254 39.000 0.068 0.000 1.165 56 F HN 0.382 nan 8.300 nan 0.000 0.442 57 D N 1.487 122.068 120.400 0.302 0.000 2.329 57 D HA 0.512 5.152 4.640 0.000 0.000 0.246 57 D C -0.135 176.279 176.300 0.191 0.000 1.111 57 D CA 0.236 54.389 54.000 0.255 0.000 0.941 57 D CB 1.333 42.323 40.800 0.316 0.000 1.169 57 D HN 0.617 nan 8.370 nan 0.000 0.441 58 T N -1.787 112.815 114.554 0.081 0.000 2.865 58 T HA 0.748 5.098 4.350 0.000 0.000 0.294 58 T C -0.841 173.600 174.700 -0.431 0.000 1.119 58 T CA -1.078 60.946 62.100 -0.126 0.000 1.007 58 T CB 1.290 70.149 68.868 -0.015 0.000 1.225 58 T HN 0.331 nan 8.240 nan 0.000 0.515 59 A N 0.350 122.685 122.820 -0.808 0.000 2.253 59 A HA 0.680 5.000 4.320 0.000 0.000 0.316 59 A C 1.345 178.759 177.584 -0.285 0.000 1.327 59 A CA -0.288 51.141 52.037 -1.013 0.000 0.917 59 A CB -0.120 17.741 19.000 -1.900 0.000 1.162 59 A HN 1.223 nan 8.150 nan 0.000 0.535 60 G N 1.542 110.310 108.800 -0.054 0.000 2.534 60 G HA2 0.043 4.004 3.960 0.000 0.000 0.217 60 G HA3 0.043 4.004 3.960 0.000 0.000 0.217 60 G C 0.663 175.795 174.900 0.386 0.000 1.128 60 G CA 0.177 45.413 45.100 0.227 0.000 0.784 60 G HN 0.746 nan 8.290 nan 0.000 0.542 61 Q N 0.072 120.061 119.800 0.315 0.000 2.310 61 Q HA 0.089 4.430 4.340 0.000 0.000 0.315 61 Q C 1.311 177.492 176.000 0.302 0.000 1.081 61 Q CA 0.204 56.218 55.803 0.353 0.000 0.981 61 Q CB 0.790 29.826 28.738 0.498 0.000 1.184 61 Q HN 0.478 nan 8.270 nan 0.000 0.389 62 E N 1.925 122.218 120.200 0.156 0.000 2.267 62 E HA -0.261 4.089 4.350 0.000 0.000 0.197 62 E C 0.229 176.820 176.600 -0.015 0.000 0.998 62 E CA 0.888 57.324 56.400 0.058 0.000 0.830 62 E CB 0.277 29.988 29.700 0.018 0.000 0.751 62 E HN 0.623 nan 8.360 nan 0.000 0.491 63 D N -0.643 119.699 120.400 -0.097 0.000 2.378 63 D HA -0.133 4.507 4.640 0.000 0.000 0.222 63 D C 0.181 176.131 176.300 -0.585 0.000 0.980 63 D CA 0.852 54.642 54.000 -0.350 0.000 0.907 63 D CB 0.045 40.559 40.800 -0.475 0.000 0.899 63 D HN 0.412 nan 8.370 nan 0.000 0.527 64 Y N -0.257 120.044 120.300 0.001 0.000 2.660 64 Y HA 0.163 4.713 4.550 0.000 0.000 0.254 64 Y C 1.333 177.217 175.900 -0.026 0.000 1.176 64 Y CA -0.653 57.433 58.100 -0.023 0.000 1.195 64 Y CB 0.444 38.869 38.460 -0.058 0.000 1.190 64 Y HN -0.245 nan 8.280 nan 0.000 0.535 65 D N 0.708 121.145 120.400 0.062 0.000 2.116 65 D HA -0.192 4.448 4.640 0.000 0.000 0.193 65 D C 2.144 178.452 176.300 0.013 0.000 0.998 65 D CA 1.364 55.385 54.000 0.034 0.000 0.836 65 D CB 0.138 40.936 40.800 -0.003 0.000 0.951 65 D HN 0.128 nan 8.370 nan 0.000 0.449 66 R N 0.120 120.621 120.500 0.002 0.000 2.073 66 R HA 0.015 4.355 4.340 0.000 0.000 0.234 66 R C 2.413 178.704 176.300 -0.015 0.000 1.134 66 R CA 0.902 57.002 56.100 -0.001 0.000 0.952 66 R CB -0.620 29.675 30.300 -0.010 0.000 0.850 66 R HN 0.224 nan 8.270 nan 0.000 0.433 67 L N -0.694 120.535 121.223 0.010 0.000 2.049 67 L HA 0.020 4.361 4.340 0.000 0.000 0.203 67 L C 2.571 179.399 176.870 -0.071 0.000 1.074 67 L CA 1.114 55.958 54.840 0.007 0.000 0.749 67 L CB -0.562 41.555 42.059 0.096 0.000 0.907 67 L HN 0.185 nan 8.230 nan 0.000 0.439 68 R N 0.724 121.194 120.500 -0.050 0.000 2.189 68 R HA -0.238 4.102 4.340 0.000 0.000 0.252 68 R C -0.575 175.421 176.300 -0.507 0.000 1.134 68 R CA 2.565 58.566 56.100 -0.166 0.000 0.954 68 R CB -1.454 28.826 30.300 -0.034 0.000 0.890 68 R HN 0.239 nan 8.270 nan 0.000 0.443 69 P HA -0.125 nan 4.420 nan 0.000 0.223 69 P C 0.831 177.711 177.300 -0.699 0.000 1.144 69 P CA 0.692 63.012 63.100 -1.300 0.000 0.783 69 P CB -0.028 31.085 31.700 -0.978 0.000 0.771 70 L N -0.883 120.126 121.223 -0.357 0.000 2.450 70 L HA -0.090 4.250 4.340 0.000 0.000 0.224 70 L C 1.660 178.457 176.870 -0.122 0.000 1.149 70 L CA 1.751 56.493 54.840 -0.164 0.000 0.816 70 L CB -1.574 40.433 42.059 -0.086 0.000 0.932 70 L HN -0.038 nan 8.230 nan 0.000 0.449 71 S N -2.371 113.230 115.700 -0.165 0.000 2.535 71 S HA 0.062 4.532 4.470 0.000 0.000 0.214 71 S C 1.508 176.152 174.600 0.073 0.000 0.980 71 S CA -0.298 57.879 58.200 -0.038 0.000 0.907 71 S CB -0.069 63.153 63.200 0.037 0.000 0.790 71 S HN 0.287 nan 8.310 nan 0.000 0.510 72 Y N 1.808 122.091 120.300 -0.028 0.000 2.314 72 Y HA 0.161 4.711 4.550 0.000 0.000 0.293 72 Y C -1.876 174.018 175.900 -0.011 0.000 1.129 72 Y CA -1.650 56.478 58.100 0.048 0.000 1.201 72 Y CB -2.343 36.227 38.460 0.183 0.000 0.999 72 Y HN 0.161 nan 8.280 nan 0.000 0.541 73 P HA -0.005 nan 4.420 nan 0.000 0.265 73 P C 0.397 177.681 177.300 -0.027 0.000 1.193 73 P CA 0.923 64.056 63.100 0.054 0.000 0.765 73 P CB 0.521 32.239 31.700 0.030 0.000 0.823 74 Q N -1.545 118.245 119.800 -0.017 0.000 2.347 74 Q HA -0.135 4.206 4.340 0.000 0.000 0.159 74 Q C -0.046 175.894 176.000 -0.100 0.000 0.568 74 Q CA 1.318 57.090 55.803 -0.052 0.000 1.340 74 Q CB -3.033 25.662 28.738 -0.072 0.000 1.236 74 Q HN 0.505 nan 8.270 nan 0.000 0.988 75 T N 2.154 116.613 114.554 -0.158 0.000 2.933 75 T HA 0.014 4.364 4.350 0.000 0.000 0.306 75 T C 1.074 175.683 174.700 -0.151 0.000 1.045 75 T CA 0.645 62.572 62.100 -0.289 0.000 1.143 75 T CB 0.381 68.870 68.868 -0.632 0.000 1.003 75 T HN 0.073 nan 8.240 nan 0.000 0.540 76 D N 0.745 121.066 120.400 -0.132 0.000 2.338 76 D HA 0.197 4.837 4.640 0.000 0.000 0.208 76 D C 0.502 176.794 176.300 -0.012 0.000 0.997 76 D CA 0.519 54.499 54.000 -0.034 0.000 0.880 76 D CB 0.734 41.534 40.800 -0.000 0.000 0.980 76 D HN 0.315 nan 8.370 nan 0.000 0.509 77 V N 0.086 119.950 119.914 -0.084 0.000 3.167 77 V HA 0.398 4.518 4.120 0.000 0.000 0.293 77 V C -2.012 174.014 176.094 -0.112 0.000 1.379 77 V CA -0.777 61.528 62.300 0.009 0.000 1.019 77 V CB 2.115 33.954 31.823 0.028 0.000 1.115 77 V HN -0.188 nan 8.190 nan 0.000 0.442 78 F N 4.496 124.471 119.950 0.043 0.000 2.556 78 F HA 0.721 5.248 4.527 0.000 0.000 0.327 78 F C -0.062 175.769 175.800 0.052 0.000 1.059 78 F CA -0.799 57.210 58.000 0.015 0.000 0.953 78 F CB 2.105 41.084 39.000 -0.035 0.000 1.227 78 F HN 0.283 nan 8.300 nan 0.000 0.478 79 L N 3.398 124.745 121.223 0.207 0.000 2.345 79 L HA 0.430 4.771 4.340 0.000 0.000 0.274 79 L C -1.101 175.832 176.870 0.106 0.000 0.999 79 L CA -0.797 54.099 54.840 0.094 0.000 0.849 79 L CB 1.427 43.454 42.059 -0.054 0.000 1.220 79 L HN 0.263 nan 8.230 nan 0.000 0.422 80 V N 2.630 122.651 119.914 0.180 0.000 2.353 80 V HA 0.182 4.303 4.120 0.000 0.000 0.264 80 V C 0.256 176.431 176.094 0.136 0.000 1.049 80 V CA -0.291 62.083 62.300 0.122 0.000 0.896 80 V CB 0.805 32.754 31.823 0.209 0.000 1.025 80 V HN 0.786 nan 8.190 nan 0.000 0.475 81 C N 6.137 125.437 119.300 -0.000 0.000 2.366 81 C HA 0.896 5.356 4.460 0.000 0.000 0.345 81 C C -0.174 174.897 174.990 0.135 0.000 1.209 81 C CA -0.926 58.105 59.018 0.022 0.000 2.050 81 C CB 0.390 28.083 27.740 -0.078 0.000 2.359 81 C HN 0.860 nan 8.230 nan 0.000 0.527 82 F N -0.177 119.829 119.950 0.094 0.000 2.654 82 F HA 0.680 5.207 4.527 0.000 0.000 0.308 82 F C -0.544 175.337 175.800 0.135 0.000 1.108 82 F CA -0.729 57.363 58.000 0.152 0.000 0.957 82 F CB 0.985 40.163 39.000 0.296 0.000 1.309 82 F HN 0.455 nan 8.300 nan 0.000 0.446 83 S N 1.406 117.181 115.700 0.126 0.000 2.513 83 S HA 0.392 4.862 4.470 0.000 0.000 0.276 83 S C 0.868 175.532 174.600 0.106 0.000 1.254 83 S CA -0.189 58.009 58.200 -0.003 0.000 1.053 83 S CB 1.185 64.430 63.200 0.074 0.000 0.958 83 S HN 1.417 nan 8.310 nan 0.000 0.491 84 V N 3.802 123.690 119.914 -0.043 0.000 3.444 84 V HA 0.068 4.189 4.120 0.000 0.000 0.271 84 V C 0.896 177.041 176.094 0.086 0.000 1.188 84 V CA 1.242 63.600 62.300 0.097 0.000 1.168 84 V CB -0.974 30.863 31.823 0.024 0.000 0.810 84 V HN 0.800 nan 8.190 nan 0.000 0.500 85 V N -3.116 116.848 119.914 0.083 0.000 3.346 85 V HA 0.461 4.581 4.120 0.000 0.000 0.309 85 V C 0.726 176.875 176.094 0.092 0.000 1.457 85 V CA 0.558 62.897 62.300 0.065 0.000 1.069 85 V CB 0.014 31.860 31.823 0.039 0.000 0.944 85 V HN 0.377 nan 8.190 nan 0.000 0.449 86 S N 1.600 117.388 115.700 0.147 0.000 2.622 86 S HA 0.536 5.006 4.470 0.000 0.000 0.283 86 S C -1.702 173.024 174.600 0.210 0.000 1.197 86 S CA -1.093 57.204 58.200 0.162 0.000 1.146 86 S CB 1.730 65.032 63.200 0.171 0.000 1.007 86 S HN 0.158 nan 8.310 nan 0.000 0.478 87 P HA -0.141 nan 4.420 nan 0.000 0.215 87 P C 1.643 179.061 177.300 0.196 0.000 1.153 87 P CA 1.339 64.543 63.100 0.174 0.000 0.853 87 P CB -0.015 31.752 31.700 0.112 0.000 0.788 88 S N -0.061 115.732 115.700 0.156 0.000 2.370 88 S HA -0.208 4.263 4.470 0.000 0.000 0.226 88 S C 2.153 176.864 174.600 0.185 0.000 1.033 88 S CA 1.795 60.079 58.200 0.140 0.000 1.011 88 S CB -1.795 61.476 63.200 0.120 0.000 0.852 88 S HN 0.320 nan 8.310 nan 0.000 0.457 89 S N 1.269 117.117 115.700 0.246 0.000 2.383 89 S HA -0.082 4.388 4.470 0.000 0.000 0.227 89 S C 1.612 176.425 174.600 0.355 0.000 1.026 89 S CA 0.842 59.235 58.200 0.321 0.000 0.981 89 S CB -0.826 62.579 63.200 0.341 0.000 0.818 89 S HN 0.435 nan 8.310 nan 0.000 0.472 90 F N 2.427 122.442 119.950 0.109 0.000 2.113 90 F HA 0.142 4.669 4.527 0.000 0.000 0.297 90 F C 2.535 178.265 175.800 -0.116 0.000 1.103 90 F CA 1.587 59.471 58.000 -0.194 0.000 1.248 90 F CB -0.634 38.167 39.000 -0.332 0.000 0.999 90 F HN 0.253 nan 8.300 nan 0.000 0.475 91 E N -0.035 120.128 120.200 -0.063 0.000 2.118 91 E HA -0.243 4.107 4.350 0.000 0.000 0.195 91 E C 1.790 178.312 176.600 -0.130 0.000 0.992 91 E CA 1.093 57.406 56.400 -0.147 0.000 0.804 91 E CB -0.250 29.436 29.700 -0.025 0.000 0.741 91 E HN 0.376 nan 8.360 nan 0.000 0.458 92 N N 0.268 118.965 118.700 -0.006 0.000 2.520 92 N HA -0.104 4.637 4.740 0.000 0.000 0.185 92 N C 1.740 177.278 175.510 0.046 0.000 1.068 92 N CA 0.331 53.384 53.050 0.004 0.000 0.911 92 N CB 0.164 38.734 38.487 0.138 0.000 0.961 92 N HN 0.049 nan 8.380 nan 0.000 0.446 93 V N 1.745 121.713 119.914 0.090 0.000 2.261 93 V HA -0.266 3.854 4.120 0.000 0.000 0.246 93 V C 2.430 178.499 176.094 -0.040 0.000 1.047 93 V CA 2.074 64.452 62.300 0.131 0.000 1.015 93 V CB -0.381 31.416 31.823 -0.043 0.000 0.642 93 V HN 0.431 nan 8.190 nan 0.000 0.446 94 K N 0.224 120.522 120.400 -0.169 0.000 2.116 94 K HA -0.116 4.204 4.320 0.000 0.000 0.203 94 K C 1.922 178.431 176.600 -0.152 0.000 1.052 94 K CA 1.557 57.748 56.287 -0.161 0.000 0.952 94 K CB -0.261 32.119 32.500 -0.200 0.000 0.729 94 K HN 0.279 nan 8.250 nan 0.000 0.446 95 E N 0.752 120.854 120.200 -0.164 0.000 2.072 95 E HA -0.105 4.245 4.350 0.000 0.000 0.191 95 E C 1.722 178.186 176.600 -0.226 0.000 0.985 95 E CA 1.429 57.728 56.400 -0.168 0.000 0.801 95 E CB 0.190 29.801 29.700 -0.148 0.000 0.750 95 E HN 0.445 nan 8.360 nan 0.000 0.452 96 K N -2.085 118.115 120.400 -0.334 0.000 2.410 96 K HA 0.038 4.358 4.320 0.000 0.000 0.204 96 K C 1.914 178.175 176.600 -0.566 0.000 1.268 96 K CA 0.144 56.106 56.287 -0.542 0.000 0.896 96 K CB -0.491 31.487 32.500 -0.870 0.000 1.401 96 K HN 0.045 nan 8.250 nan 0.000 0.479 97 W N 1.416 122.672 121.300 -0.074 0.000 2.353 97 W HA -0.163 4.498 4.660 0.000 0.000 0.319 97 W C 2.044 178.424 176.519 -0.231 0.000 1.207 97 W CA 0.683 57.961 57.345 -0.113 0.000 1.291 97 W CB -0.563 28.852 29.460 -0.076 0.000 1.159 97 W HN -0.133 nan 8.180 nan 0.000 0.478 98 V N 1.050 120.910 119.914 -0.089 0.000 2.295 98 V HA -0.228 3.893 4.120 0.000 0.000 0.246 98 V C -0.501 175.453 176.094 -0.234 0.000 1.049 98 V CA 1.920 64.024 62.300 -0.327 0.000 1.024 98 V CB -2.190 29.440 31.823 -0.323 0.000 0.648 98 V HN -0.022 nan 8.190 nan 0.000 0.447 99 P HA -0.220 nan 4.420 nan 0.000 0.215 99 P C 1.690 178.963 177.300 -0.046 0.000 1.157 99 P CA 1.839 64.874 63.100 -0.109 0.000 0.874 99 P CB 0.050 31.676 31.700 -0.123 0.000 0.790 100 E N 0.024 120.204 120.200 -0.034 0.000 2.031 100 E HA -0.176 4.174 4.350 0.000 0.000 0.193 100 E C 1.946 178.642 176.600 0.160 0.000 0.994 100 E CA 1.387 57.864 56.400 0.129 0.000 0.800 100 E CB -0.544 29.217 29.700 0.101 0.000 0.752 100 E HN 0.223 nan 8.360 nan 0.000 0.447 101 I N -1.108 119.375 120.570 -0.145 0.000 2.493 101 I HA -0.105 4.065 4.170 0.000 0.000 0.254 101 I C 2.242 178.172 176.117 -0.312 0.000 1.160 101 I CA 1.206 62.212 61.300 -0.490 0.000 1.445 101 I CB -0.400 36.870 38.000 -1.216 0.000 1.086 101 I HN -0.063 nan 8.210 nan 0.000 0.433 102 T N 0.045 114.475 114.554 -0.206 0.000 2.777 102 T HA -0.202 4.148 4.350 0.000 0.000 0.266 102 T C 1.819 176.525 174.700 0.009 0.000 1.040 102 T CA 1.825 63.861 62.100 -0.107 0.000 1.141 102 T CB -0.578 68.234 68.868 -0.094 0.000 0.868 102 T HN 0.613 nan 8.240 nan 0.000 0.444 103 H N -0.089 118.944 119.070 -0.062 0.000 2.293 103 H HA -0.134 4.422 4.556 0.000 0.000 0.300 103 H C 2.184 177.439 175.328 -0.121 0.000 1.082 103 H CA 1.916 57.903 56.048 -0.102 0.000 1.308 103 H CB -0.003 29.672 29.762 -0.146 0.000 1.375 103 H HN 0.480 nan 8.280 nan 0.000 0.495 104 H N -1.103 117.848 119.070 -0.199 0.000 2.436 104 H HA 0.091 4.648 4.556 0.000 0.000 0.294 104 H C 0.677 175.979 175.328 -0.042 0.000 1.048 104 H CA 1.130 57.073 56.048 -0.175 0.000 1.353 104 H CB 0.338 30.140 29.762 0.067 0.000 1.414 104 H HN 0.187 nan 8.280 nan 0.000 0.536 105 c N 2.260 120.899 118.600 0.066 0.000 3.414 105 c HA 0.194 4.765 4.570 0.000 0.000 0.208 105 c C -1.343 172.770 174.090 0.038 0.000 1.422 105 c CA -1.420 54.955 56.329 0.076 0.000 1.437 105 c CB 0.954 43.558 42.510 0.157 0.000 1.850 105 c HN 0.372 nan 8.230 nan 0.000 0.481 106 P HA -0.198 nan 4.420 nan 0.000 0.217 106 P C 1.112 178.446 177.300 0.057 0.000 1.151 106 P CA 1.744 64.865 63.100 0.035 0.000 0.849 106 P CB 0.227 31.946 31.700 0.032 0.000 0.787 107 K N -1.236 119.204 120.400 0.066 0.000 2.393 107 K HA 0.107 4.427 4.320 0.000 0.000 0.193 107 K C 0.396 177.056 176.600 0.100 0.000 1.026 107 K CA 0.293 56.624 56.287 0.073 0.000 1.064 107 K CB -0.084 32.452 32.500 0.060 0.000 0.833 107 K HN 0.146 nan 8.250 nan 0.000 0.521 108 T N 4.747 119.380 114.554 0.132 0.000 2.761 108 T HA 0.154 4.504 4.350 0.000 0.000 0.296 108 T C -2.240 172.605 174.700 0.242 0.000 0.934 108 T CA -1.335 60.881 62.100 0.193 0.000 1.091 108 T CB 1.150 70.200 68.868 0.304 0.000 0.896 108 T HN 0.077 nan 8.240 nan 0.000 0.515 109 P HA 0.384 nan 4.420 nan 0.000 0.272 109 P C -0.874 176.627 177.300 0.334 0.000 1.230 109 P CA -0.453 62.771 63.100 0.206 0.000 0.788 109 P CB 0.435 32.190 31.700 0.091 0.000 0.949 110 F N -0.168 119.835 119.950 0.087 0.000 2.631 110 F HA 0.665 5.193 4.527 0.000 0.000 0.308 110 F C -2.189 173.648 175.800 0.063 0.000 1.097 110 F CA -1.451 56.610 58.000 0.101 0.000 0.952 110 F CB 0.662 39.716 39.000 0.089 0.000 1.307 110 F HN -0.001 nan 8.300 nan 0.000 0.450 111 L N 3.111 124.375 121.223 0.070 0.000 2.330 111 L HA 0.555 4.895 4.340 0.000 0.000 0.271 111 L C -0.840 176.120 176.870 0.150 0.000 1.013 111 L CA -0.866 53.943 54.840 -0.052 0.000 0.816 111 L CB 1.937 43.956 42.059 -0.067 0.000 1.287 111 L HN 0.822 nan 8.230 nan 0.000 0.435 112 L N 3.045 124.361 121.223 0.156 0.000 2.275 112 L HA 0.580 4.920 4.340 0.000 0.000 0.288 112 L C -1.165 175.856 176.870 0.252 0.000 1.046 112 L CA -0.570 54.496 54.840 0.377 0.000 0.805 112 L CB 1.440 43.822 42.059 0.538 0.000 1.193 112 L HN 0.300 nan 8.230 nan 0.000 0.426 113 V N 4.217 124.247 119.914 0.194 0.000 2.407 113 V HA 0.435 4.555 4.120 0.000 0.000 0.291 113 V C 0.567 176.511 176.094 -0.251 0.000 1.018 113 V CA -0.635 61.613 62.300 -0.087 0.000 0.842 113 V CB 1.491 33.216 31.823 -0.164 0.000 0.996 113 V HN 0.882 nan 8.190 nan 0.000 0.426 114 G N 3.003 111.572 108.800 -0.384 0.000 2.339 114 G HA2 0.570 4.530 3.960 0.000 0.000 0.287 114 G HA3 0.570 4.530 3.960 0.000 0.000 0.287 114 G C 0.112 174.745 174.900 -0.444 0.000 1.163 114 G CA -0.024 44.641 45.100 -0.725 0.000 0.872 114 G HN 0.760 nan 8.290 nan 0.000 0.464 115 T N -0.182 114.119 114.554 -0.421 0.000 2.950 115 T HA 0.495 4.846 4.350 0.000 0.000 0.288 115 T C 0.187 174.803 174.700 -0.140 0.000 1.035 115 T CA -0.542 61.431 62.100 -0.213 0.000 1.028 115 T CB 1.567 70.349 68.868 -0.143 0.000 1.109 115 T HN 0.770 nan 8.240 nan 0.000 0.514 116 Q N 0.206 119.955 119.800 -0.085 0.000 2.478 116 Q HA -0.172 4.168 4.340 0.000 0.000 0.286 116 Q C 1.080 177.041 176.000 -0.065 0.000 1.299 116 Q CA 0.772 56.538 55.803 -0.062 0.000 0.826 116 Q CB -2.196 26.523 28.738 -0.031 0.000 1.199 116 Q HN 0.916 nan 8.270 nan 0.000 0.451 117 I N -1.964 118.561 120.570 -0.074 0.000 2.916 117 I HA -0.184 3.986 4.170 0.000 0.000 0.267 117 I C 1.757 177.846 176.117 -0.048 0.000 1.263 117 I CA 1.627 62.894 61.300 -0.055 0.000 1.471 117 I CB -0.424 37.543 38.000 -0.055 0.000 1.089 117 I HN 0.224 nan 8.210 nan 0.000 0.468 118 D N 1.525 121.888 120.400 -0.062 0.000 2.269 118 D HA -0.163 4.477 4.640 0.000 0.000 0.208 118 D C 1.842 178.113 176.300 -0.049 0.000 0.963 118 D CA 0.760 54.722 54.000 -0.063 0.000 0.864 118 D CB -0.079 40.665 40.800 -0.094 0.000 0.936 118 D HN 0.365 nan 8.370 nan 0.000 0.505 119 L N 0.699 121.897 121.223 -0.042 0.000 2.554 119 L HA 0.126 4.467 4.340 0.000 0.000 0.226 119 L C 2.421 179.283 176.870 -0.014 0.000 1.137 119 L CA 0.398 55.222 54.840 -0.025 0.000 0.863 119 L CB -0.769 41.280 42.059 -0.017 0.000 0.985 119 L HN -0.050 nan 8.230 nan 0.000 0.451 120 R N 0.335 120.826 120.500 -0.016 0.000 2.115 120 R HA -0.137 4.204 4.340 0.000 0.000 0.230 120 R C 0.830 177.125 176.300 -0.009 0.000 1.111 120 R CA 1.582 57.677 56.100 -0.009 0.000 0.976 120 R CB 0.020 30.315 30.300 -0.008 0.000 0.870 120 R HN 0.597 nan 8.270 nan 0.000 0.445 121 D N -1.402 118.990 120.400 -0.013 0.000 2.368 121 D HA -0.019 4.621 4.640 0.000 0.000 0.218 121 D C -0.403 175.890 176.300 -0.012 0.000 1.112 121 D CA -0.336 53.657 54.000 -0.012 0.000 0.834 121 D CB 0.183 40.974 40.800 -0.014 0.000 0.953 121 D HN -0.039 nan 8.370 nan 0.000 0.505 122 D N 0.279 120.672 120.400 -0.011 0.000 2.249 122 D HA 0.164 4.804 4.640 0.000 0.000 0.246 122 D C -1.499 174.799 176.300 -0.004 0.000 1.114 122 D CA -2.252 51.742 54.000 -0.010 0.000 0.854 122 D CB 1.673 42.465 40.800 -0.012 0.000 1.132 122 D HN -0.226 nan 8.370 nan 0.000 0.461 123 P HA -0.221 nan 4.420 nan 0.000 0.205 123 P C 1.259 178.561 177.300 0.004 0.000 1.164 123 P CA 1.621 64.721 63.100 0.000 0.000 0.938 123 P CB -0.074 31.626 31.700 0.000 0.000 0.777 124 S N -0.115 115.587 115.700 0.004 0.000 2.426 124 S HA -0.321 4.149 4.470 0.000 0.000 0.259 124 S C 2.000 176.607 174.600 0.011 0.000 1.096 124 S CA 2.909 61.114 58.200 0.008 0.000 1.219 124 S CB -2.468 60.737 63.200 0.008 0.000 1.124 124 S HN 0.436 nan 8.310 nan 0.000 0.436 125 T N 1.845 116.405 114.554 0.010 0.000 2.652 125 T HA -0.042 4.308 4.350 0.000 0.000 0.267 125 T C 1.808 176.516 174.700 0.014 0.000 1.039 125 T CA 1.529 63.637 62.100 0.014 0.000 1.153 125 T CB -0.914 67.962 68.868 0.012 0.000 0.863 125 T HN 0.367 nan 8.240 nan 0.000 0.428 126 I N 1.379 121.954 120.570 0.009 0.000 2.194 126 I HA -0.201 3.969 4.170 0.000 0.000 0.246 126 I C 2.927 179.050 176.117 0.010 0.000 1.093 126 I CA 1.651 62.956 61.300 0.009 0.000 1.355 126 I CB -0.354 37.648 38.000 0.004 0.000 1.046 126 I HN 0.384 nan 8.210 nan 0.000 0.413 127 E N 1.013 121.219 120.200 0.010 0.000 1.998 127 E HA -0.265 4.085 4.350 0.000 0.000 0.196 127 E C 2.115 178.723 176.600 0.013 0.000 1.003 127 E CA 1.551 57.957 56.400 0.010 0.000 0.829 127 E CB 0.019 29.725 29.700 0.009 0.000 0.777 127 E HN 0.340 nan 8.360 nan 0.000 0.460 128 K N 0.204 120.613 120.400 0.015 0.000 2.189 128 K HA -0.242 4.078 4.320 0.000 0.000 0.207 128 K C 2.065 178.678 176.600 0.021 0.000 1.046 128 K CA 1.191 57.490 56.287 0.019 0.000 0.928 128 K CB -0.208 32.304 32.500 0.021 0.000 0.720 128 K HN 0.096 nan 8.250 nan 0.000 0.458 129 L N 0.916 122.152 121.223 0.021 0.000 1.993 129 L HA -0.055 4.286 4.340 0.000 0.000 0.206 129 L C 2.425 179.307 176.870 0.020 0.000 1.074 129 L CA 1.942 56.796 54.840 0.024 0.000 0.746 129 L CB -1.226 40.847 42.059 0.023 0.000 0.896 129 L HN 0.195 nan 8.230 nan 0.000 0.435 130 A N -0.660 122.169 122.820 0.016 0.000 1.917 130 A HA -0.331 3.990 4.320 0.000 0.000 0.219 130 A C 2.398 179.990 177.584 0.014 0.000 1.182 130 A CA 2.273 54.318 52.037 0.013 0.000 0.633 130 A CB -0.639 18.367 19.000 0.010 0.000 0.819 130 A HN 0.442 nan 8.150 nan 0.000 0.448 131 K N -0.021 120.388 120.400 0.014 0.000 2.044 131 K HA -0.174 4.147 4.320 0.000 0.000 0.210 131 K C 1.182 177.792 176.600 0.016 0.000 1.049 131 K CA 1.855 58.151 56.287 0.014 0.000 0.927 131 K CB -0.310 32.198 32.500 0.015 0.000 0.713 131 K HN 0.526 nan 8.250 nan 0.000 0.443 132 N N 0.614 119.326 118.700 0.019 0.000 2.623 132 N HA -0.002 4.738 4.740 0.000 0.000 0.263 132 N C -0.964 174.558 175.510 0.021 0.000 1.218 132 N CA -0.062 53.001 53.050 0.021 0.000 0.949 132 N CB 0.009 38.511 38.487 0.025 0.000 1.270 132 N HN 0.143 nan 8.380 nan 0.000 0.507 133 K N -1.159 119.251 120.400 0.017 0.000 2.975 133 K HA -0.307 4.013 4.320 0.000 0.000 0.257 133 K C -0.623 175.988 176.600 0.018 0.000 1.005 133 K CA 1.058 57.354 56.287 0.016 0.000 0.738 133 K CB -2.272 30.237 32.500 0.015 0.000 1.236 133 K HN 0.536 nan 8.250 nan 0.000 0.483 134 Q N -0.150 119.661 119.800 0.020 0.000 2.495 134 Q HA 0.642 4.982 4.340 0.000 0.000 0.283 134 Q C -1.056 174.954 176.000 0.016 0.000 1.097 134 Q CA -1.022 54.794 55.803 0.022 0.000 0.836 134 Q CB 2.209 30.965 28.738 0.031 0.000 1.426 134 Q HN 0.256 nan 8.270 nan 0.000 0.459 135 K N 1.086 121.495 120.400 0.014 0.000 2.557 135 K HA 0.394 4.715 4.320 0.000 0.000 0.261 135 K C -2.795 173.805 176.600 -0.000 0.000 0.932 135 K CA -1.819 54.471 56.287 0.005 0.000 0.829 135 K CB 1.646 34.145 32.500 -0.002 0.000 1.358 135 K HN 0.430 nan 8.250 nan 0.000 0.430 136 P HA 0.082 nan 4.420 nan 0.000 0.267 136 P C -0.109 177.166 177.300 -0.043 0.000 1.200 136 P CA -0.145 62.952 63.100 -0.005 0.000 0.772 136 P CB 0.352 32.052 31.700 0.001 0.000 0.855 137 I N 1.625 122.152 120.570 -0.073 0.000 2.588 137 I HA 0.078 4.248 4.170 0.000 0.000 0.283 137 I C 1.519 177.560 176.117 -0.126 0.000 1.119 137 I CA 0.657 61.833 61.300 -0.208 0.000 1.419 137 I CB 0.280 38.018 38.000 -0.438 0.000 1.394 137 I HN 0.393 nan 8.210 nan 0.000 0.562 138 T N 3.332 117.796 114.554 -0.151 0.000 2.929 138 T HA 0.425 4.775 4.350 0.000 0.000 0.284 138 T C -1.915 172.727 174.700 -0.097 0.000 1.014 138 T CA -1.984 60.068 62.100 -0.081 0.000 1.051 138 T CB 1.747 70.578 68.868 -0.062 0.000 1.028 138 T HN 0.297 nan 8.240 nan 0.000 0.485 139 P HA -0.129 nan 4.420 nan 0.000 0.216 139 P C 1.168 178.405 177.300 -0.104 0.000 1.154 139 P CA 1.198 64.305 63.100 0.011 0.000 0.865 139 P CB 0.101 31.879 31.700 0.129 0.000 0.789 140 E N -0.913 119.251 120.200 -0.060 0.000 2.038 140 E HA -0.147 4.203 4.350 0.000 0.000 0.195 140 E C 2.058 178.606 176.600 -0.086 0.000 1.000 140 E CA 1.826 58.194 56.400 -0.054 0.000 0.803 140 E CB -1.705 27.976 29.700 -0.031 0.000 0.750 140 E HN 0.252 nan 8.360 nan 0.000 0.448 141 T N 0.747 115.236 114.554 -0.109 0.000 2.652 141 T HA -0.221 4.130 4.350 0.000 0.000 0.267 141 T C 1.973 176.625 174.700 -0.080 0.000 1.039 141 T CA 1.725 63.769 62.100 -0.095 0.000 1.153 141 T CB -0.569 68.197 68.868 -0.169 0.000 0.863 141 T HN 0.310 nan 8.240 nan 0.000 0.428 142 A N 1.247 123.900 122.820 -0.279 0.000 1.902 142 A HA -0.125 4.195 4.320 0.000 0.000 0.217 142 A C 2.220 179.595 177.584 -0.349 0.000 1.181 142 A CA 1.905 53.739 52.037 -0.337 0.000 0.623 142 A CB -0.711 17.791 19.000 -0.830 0.000 0.818 142 A HN 0.538 nan 8.150 nan 0.000 0.443 143 E N -0.457 119.515 120.200 -0.380 0.000 2.118 143 E HA -0.195 4.155 4.350 0.000 0.000 0.195 143 E C 2.118 178.695 176.600 -0.038 0.000 0.992 143 E CA 1.412 57.732 56.400 -0.133 0.000 0.804 143 E CB -0.040 29.642 29.700 -0.031 0.000 0.741 143 E HN 0.556 nan 8.360 nan 0.000 0.458 144 K N 0.458 120.836 120.400 -0.036 0.000 2.025 144 K HA -0.121 4.199 4.320 0.000 0.000 0.207 144 K C 2.178 178.782 176.600 0.008 0.000 1.049 144 K CA 0.762 57.047 56.287 -0.004 0.000 0.933 144 K CB -0.227 32.274 32.500 0.001 0.000 0.714 144 K HN 0.229 nan 8.250 nan 0.000 0.438 145 L N 0.754 121.992 121.223 0.025 0.000 2.079 145 L HA -0.184 4.156 4.340 0.000 0.000 0.210 145 L C 2.386 179.271 176.870 0.026 0.000 1.081 145 L CA 1.518 56.358 54.840 -0.001 0.000 0.752 145 L CB -0.474 41.555 42.059 -0.049 0.000 0.896 145 L HN 0.242 nan 8.230 nan 0.000 0.433 146 A N -0.277 122.574 122.820 0.051 0.000 1.877 146 A HA -0.248 4.072 4.320 0.000 0.000 0.216 146 A C 2.341 179.944 177.584 0.033 0.000 1.186 146 A CA 1.536 53.619 52.037 0.076 0.000 0.620 146 A CB -0.547 18.521 19.000 0.113 0.000 0.822 146 A HN 0.375 nan 8.150 nan 0.000 0.443 147 R N -0.408 120.106 120.500 0.022 0.000 2.080 147 R HA -0.159 4.181 4.340 0.000 0.000 0.236 147 R C 1.814 178.124 176.300 0.016 0.000 1.137 147 R CA 1.845 57.952 56.100 0.012 0.000 0.943 147 R CB -0.458 29.848 30.300 0.009 0.000 0.846 147 R HN 0.531 nan 8.270 nan 0.000 0.431 148 D N 0.684 121.094 120.400 0.017 0.000 2.088 148 D HA -0.183 4.457 4.640 0.000 0.000 0.191 148 D C 1.852 178.174 176.300 0.037 0.000 0.992 148 D CA 1.227 55.236 54.000 0.016 0.000 0.831 148 D CB -0.396 40.403 40.800 -0.001 0.000 0.973 148 D HN 0.207 nan 8.370 nan 0.000 0.447 149 L N -0.216 121.046 121.223 0.064 0.000 2.633 149 L HA -0.024 4.317 4.340 0.000 0.000 0.235 149 L C 0.419 177.413 176.870 0.208 0.000 1.163 149 L CA 0.389 55.309 54.840 0.134 0.000 0.859 149 L CB -0.434 41.737 42.059 0.186 0.000 0.973 149 L HN 0.142 nan 8.230 nan 0.000 0.451 150 K N -0.195 120.269 120.400 0.105 0.000 3.181 150 K HA -0.149 4.171 4.320 0.000 0.000 0.269 150 K C 0.183 176.726 176.600 -0.095 0.000 1.097 150 K CA 0.238 56.552 56.287 0.046 0.000 0.783 150 K CB -1.209 31.339 32.500 0.079 0.000 1.267 150 K HN 0.392 nan 8.250 nan 0.000 0.484 151 A N -0.080 122.564 122.820 -0.293 0.000 2.332 151 A HA 0.350 4.670 4.320 0.000 0.000 0.258 151 A C 1.557 178.839 177.584 -0.503 0.000 1.087 151 A CA -0.229 51.220 52.037 -0.979 0.000 0.802 151 A CB 0.814 19.404 19.000 -0.682 0.000 1.042 151 A HN 0.110 nan 8.150 nan 0.000 0.489 152 V N 0.527 120.133 119.914 -0.514 0.000 2.490 152 V HA -0.052 4.068 4.120 0.000 0.000 0.250 152 V C 1.003 177.008 176.094 -0.150 0.000 1.061 152 V CA 2.545 64.703 62.300 -0.237 0.000 1.064 152 V CB -1.328 30.389 31.823 -0.178 0.000 0.670 152 V HN 1.061 nan 8.190 nan 0.000 0.461 153 K N -1.822 118.491 120.400 -0.146 0.000 3.040 153 K HA 0.172 4.492 4.320 0.000 0.000 0.300 153 K C -1.719 174.901 176.600 0.033 0.000 1.092 153 K CA -0.791 55.472 56.287 -0.041 0.000 0.831 153 K CB 0.634 33.108 32.500 -0.042 0.000 1.469 153 K HN -0.135 nan 8.250 nan 0.000 0.365 154 Y N 1.883 122.168 120.300 -0.025 0.000 2.361 154 Y HA 0.624 5.174 4.550 0.000 0.000 0.332 154 Y C -1.061 174.838 175.900 -0.001 0.000 1.101 154 Y CA -0.068 58.046 58.100 0.023 0.000 1.137 154 Y CB 1.748 40.253 38.460 0.076 0.000 1.207 154 Y HN 0.608 nan 8.280 nan 0.000 0.463 155 V N 2.883 122.277 119.914 -0.867 0.000 2.932 155 V HA 0.737 4.857 4.120 0.000 0.000 0.307 155 V C -1.415 174.147 176.094 -0.886 0.000 1.147 155 V CA -1.010 60.843 62.300 -0.744 0.000 0.951 155 V CB 1.653 33.249 31.823 -0.378 0.000 1.031 155 V HN 0.883 nan 8.190 nan 0.000 0.426 156 E N 2.777 122.609 120.200 -0.613 0.000 2.410 156 E HA 0.948 5.298 4.350 0.000 0.000 0.269 156 E C -0.720 175.738 176.600 -0.237 0.000 0.937 156 E CA -0.676 55.482 56.400 -0.403 0.000 0.793 156 E CB 2.460 32.003 29.700 -0.263 0.000 1.314 156 E HN 1.544 nan 8.360 nan 0.000 0.447 157 C N -1.471 117.722 119.300 -0.178 0.000 3.211 157 C HA 0.796 5.256 4.460 0.000 0.000 0.350 157 C C -1.228 173.709 174.990 -0.088 0.000 1.413 157 C CA -0.854 58.096 59.018 -0.114 0.000 1.203 157 C CB 1.057 28.737 27.740 -0.099 0.000 1.506 157 C HN 0.707 nan 8.230 nan 0.000 0.448 158 S N -0.243 115.421 115.700 -0.060 0.000 2.707 158 S HA 0.660 5.130 4.470 0.000 0.000 0.303 158 S C 0.691 175.272 174.600 -0.033 0.000 1.132 158 S CA 0.349 58.510 58.200 -0.066 0.000 1.046 158 S CB 1.332 64.476 63.200 -0.093 0.000 1.004 158 S HN 2.126 nan 8.310 nan 0.000 0.483 159 A N 4.769 127.600 122.820 0.019 0.000 2.015 159 A HA 0.057 4.378 4.320 0.000 0.000 0.219 159 A C 1.809 179.428 177.584 0.060 0.000 1.163 159 A CA 1.168 53.297 52.037 0.153 0.000 0.646 159 A CB -0.540 18.651 19.000 0.318 0.000 0.806 159 A HN 0.848 nan 8.150 nan 0.000 0.448 160 L N -0.236 120.767 121.223 -0.366 0.000 2.007 160 L HA -0.105 4.235 4.340 0.000 0.000 0.205 160 L C 2.779 179.442 176.870 -0.345 0.000 1.073 160 L CA 2.358 56.697 54.840 -0.835 0.000 0.744 160 L CB -0.273 41.269 42.059 -0.861 0.000 0.898 160 L HN 0.514 nan 8.230 nan 0.000 0.435 161 T N -4.309 110.124 114.554 -0.202 0.000 3.065 161 T HA 0.032 4.382 4.350 0.000 0.000 0.252 161 T C 1.011 175.682 174.700 -0.050 0.000 1.099 161 T CA 0.454 62.488 62.100 -0.109 0.000 1.063 161 T CB 0.104 68.918 68.868 -0.091 0.000 0.948 161 T HN 0.572 nan 8.240 nan 0.000 0.506 162 Q N -0.365 119.418 119.800 -0.029 0.000 2.324 162 Q HA -0.174 4.166 4.340 0.000 0.000 0.200 162 Q C 0.065 176.076 176.000 0.018 0.000 0.645 162 Q CA 0.912 56.729 55.803 0.024 0.000 1.377 162 Q CB -1.547 27.214 28.738 0.038 0.000 1.486 162 Q HN 0.660 nan 8.270 nan 0.000 0.796 163 K N 0.853 121.245 120.400 -0.012 0.000 2.453 163 K HA 0.129 4.449 4.320 0.000 0.000 0.280 163 K C 1.235 177.824 176.600 -0.019 0.000 1.045 163 K CA 1.402 57.679 56.287 -0.017 0.000 1.059 163 K CB -0.013 32.467 32.500 -0.032 0.000 0.901 163 K HN 0.395 nan 8.250 nan 0.000 0.475 164 G N 3.759 112.553 108.800 -0.011 0.000 2.189 164 G HA2 -0.313 3.648 3.960 0.000 0.000 0.267 164 G HA3 -0.313 3.648 3.960 0.000 0.000 0.267 164 G C 0.620 175.515 174.900 -0.008 0.000 0.975 164 G CA 0.483 45.568 45.100 -0.026 0.000 0.644 164 G HN 0.640 nan 8.290 nan 0.000 0.537 165 L N 0.519 121.768 121.223 0.045 0.000 2.012 165 L HA 0.131 4.471 4.340 0.000 0.000 0.210 165 L C 2.712 179.721 176.870 0.232 0.000 1.073 165 L CA 3.228 58.144 54.840 0.127 0.000 0.748 165 L CB -0.556 41.614 42.059 0.185 0.000 0.891 165 L HN 0.331 nan 8.230 nan 0.000 0.431 166 K N -0.544 120.004 120.400 0.246 0.000 2.063 166 K HA -0.240 4.080 4.320 0.000 0.000 0.208 166 K C 2.037 178.756 176.600 0.198 0.000 1.048 166 K CA 1.787 58.272 56.287 0.328 0.000 0.928 166 K CB -0.299 32.329 32.500 0.214 0.000 0.713 166 K HN 0.412 nan 8.250 nan 0.000 0.442 167 N N -0.413 118.336 118.700 0.081 0.000 2.149 167 N HA -0.164 4.576 4.740 0.000 0.000 0.188 167 N C 1.422 176.889 175.510 -0.071 0.000 1.019 167 N CA 1.361 54.414 53.050 0.005 0.000 0.857 167 N CB -0.037 38.435 38.487 -0.025 0.000 0.997 167 N HN -0.007 nan 8.380 nan 0.000 0.426 168 V N -0.219 119.607 119.914 -0.146 0.000 2.332 168 V HA -0.226 3.894 4.120 0.000 0.000 0.248 168 V C 1.506 177.315 176.094 -0.474 0.000 1.055 168 V CA 1.670 63.757 62.300 -0.355 0.000 1.038 168 V CB -0.682 30.829 31.823 -0.520 0.000 0.651 168 V HN 0.326 nan 8.190 nan 0.000 0.450 169 F N -0.265 119.529 119.950 -0.260 0.000 2.512 169 F HA -0.002 4.525 4.527 0.000 0.000 0.296 169 F C 2.103 177.825 175.800 -0.130 0.000 1.110 169 F CA 0.846 58.673 58.000 -0.289 0.000 1.446 169 F CB -0.369 38.228 39.000 -0.672 0.000 1.092 169 F HN 0.186 nan 8.300 nan 0.000 0.554 170 D N 0.257 120.694 120.400 0.061 0.000 2.097 170 D HA -0.124 4.516 4.640 0.000 0.000 0.197 170 D C 2.168 178.461 176.300 -0.011 0.000 0.984 170 D CA 1.074 55.100 54.000 0.043 0.000 0.826 170 D CB -0.229 40.593 40.800 0.036 0.000 0.973 170 D HN 0.187 nan 8.370 nan 0.000 0.460 171 E N 0.820 120.988 120.200 -0.054 0.000 2.077 171 E HA -0.136 4.214 4.350 0.000 0.000 0.193 171 E C 2.115 178.673 176.600 -0.071 0.000 0.989 171 E CA 0.873 57.230 56.400 -0.072 0.000 0.800 171 E CB -0.263 29.373 29.700 -0.107 0.000 0.746 171 E HN 0.195 nan 8.360 nan 0.000 0.452 172 A N 1.587 124.349 122.820 -0.096 0.000 1.892 172 A HA -0.206 4.114 4.320 0.000 0.000 0.218 172 A C 2.341 179.915 177.584 -0.017 0.000 1.188 172 A CA 1.448 53.443 52.037 -0.071 0.000 0.631 172 A CB -0.772 18.170 19.000 -0.096 0.000 0.822 172 A HN 0.174 nan 8.150 nan 0.000 0.447 173 I N -0.860 119.712 120.570 0.003 0.000 2.142 173 I HA -0.229 3.941 4.170 0.000 0.000 0.240 173 I C 2.314 178.417 176.117 -0.023 0.000 1.078 173 I CA 0.880 62.181 61.300 0.003 0.000 1.343 173 I CB -0.355 37.647 38.000 0.004 0.000 1.046 173 I HN 0.222 nan 8.210 nan 0.000 0.405 174 L N 0.865 122.070 121.223 -0.029 0.000 2.012 174 L HA -0.215 4.125 4.340 0.000 0.000 0.210 174 L C 2.736 179.590 176.870 -0.026 0.000 1.073 174 L CA 2.291 57.111 54.840 -0.034 0.000 0.748 174 L CB -1.636 40.403 42.059 -0.033 0.000 0.891 174 L HN 0.238 nan 8.230 nan 0.000 0.431 175 A N -1.057 121.748 122.820 -0.025 0.000 1.930 175 A HA -0.077 4.243 4.320 0.000 0.000 0.217 175 A C 2.440 180.024 177.584 0.000 0.000 1.175 175 A CA 1.636 53.662 52.037 -0.018 0.000 0.627 175 A CB -0.656 18.327 19.000 -0.028 0.000 0.815 175 A HN 0.402 nan 8.150 nan 0.000 0.443 176 A N -0.750 122.072 122.820 0.004 0.000 1.968 176 A HA 0.233 4.553 4.320 0.000 0.000 0.217 176 A C 0.825 178.423 177.584 0.023 0.000 1.169 176 A CA 0.240 52.288 52.037 0.019 0.000 0.638 176 A CB -0.477 18.537 19.000 0.025 0.000 0.812 176 A HN 0.353 nan 8.150 nan 0.000 0.446 177 L N 2.231 123.458 121.223 0.007 0.000 2.841 177 L HA -0.067 4.274 4.340 0.000 0.000 0.282 177 L C 0.415 177.302 176.870 0.029 0.000 1.130 177 L CA 0.497 55.343 54.840 0.009 0.000 0.996 177 L CB -1.135 40.910 42.059 -0.022 0.000 1.364 177 L HN 0.388 nan 8.230 nan 0.000 0.466 178 E N 5.922 126.153 120.200 0.052 0.000 2.371 178 E HA 0.330 4.680 4.350 0.000 0.000 0.257 178 E C -1.800 174.828 176.600 0.046 0.000 1.134 178 E CA -1.325 55.105 56.400 0.050 0.000 0.919 178 E CB 0.141 29.877 29.700 0.059 0.000 1.025 178 E HN 0.419 nan 8.360 nan 0.000 0.438 179 P HA 0.238 nan 4.420 nan 0.000 0.282 179 P C -2.156 175.165 177.300 0.035 0.000 1.259 179 P CA -1.232 61.888 63.100 0.033 0.000 0.826 179 P CB 0.061 31.777 31.700 0.027 0.000 1.064 180 P HA -0.190 nan 4.420 nan 0.000 0.205 180 P C -0.341 176.975 177.300 0.027 0.000 1.046 180 P CA 1.575 64.693 63.100 0.030 0.000 0.968 180 P CB -0.447 31.268 31.700 0.024 0.000 0.753 181 E N 0.722 120.935 120.200 0.022 0.000 2.376 181 E HA 0.048 4.398 4.350 0.000 0.000 0.266 181 E C -1.709 174.904 176.600 0.022 0.000 1.009 181 E CA -1.413 54.999 56.400 0.020 0.000 0.902 181 E CB -0.812 28.898 29.700 0.017 0.000 0.972 181 E HN 0.343 nan 8.360 nan 0.000 0.439 182 P HA -0.185 nan 4.420 nan 0.000 0.229 182 P C 0.258 177.571 177.300 0.021 0.000 1.150 182 P CA 0.914 64.027 63.100 0.022 0.000 0.765 182 P CB 0.262 31.973 31.700 0.019 0.000 0.783 183 K N 0.451 120.862 120.400 0.020 0.000 2.211 183 K HA -0.076 4.245 4.320 0.000 0.000 0.203 183 K C 1.028 177.641 176.600 0.021 0.000 1.050 183 K CA 1.048 57.347 56.287 0.019 0.000 0.945 183 K CB -0.101 32.409 32.500 0.016 0.000 0.732 183 K HN 0.192 nan 8.250 nan 0.000 0.451 184 K N 1.078 121.492 120.400 0.023 0.000 2.965 184 K HA 0.165 4.485 4.320 0.000 0.000 0.216 184 K C -0.439 176.179 176.600 0.029 0.000 1.164 184 K CA -0.124 56.178 56.287 0.025 0.000 1.153 184 K CB 1.015 33.529 32.500 0.023 0.000 1.045 184 K HN -0.136 nan 8.250 nan 0.000 0.460 185 S N 0.181 115.899 115.700 0.030 0.000 2.565 185 S HA 0.228 4.698 4.470 0.000 0.000 0.276 185 S C 0.826 175.450 174.600 0.039 0.000 1.326 185 S CA -0.376 57.845 58.200 0.034 0.000 1.045 185 S CB 0.696 63.914 63.200 0.032 0.000 0.918 185 S HN 0.328 nan 8.310 nan 0.000 0.505 186 R N 1.542 122.068 120.500 0.045 0.000 2.362 186 R HA 0.186 4.527 4.340 0.000 0.000 0.227 186 R C 0.161 176.498 176.300 0.062 0.000 0.905 186 R CA -0.099 56.035 56.100 0.057 0.000 1.067 186 R CB 0.282 30.619 30.300 0.062 0.000 1.078 186 R HN 0.464 nan 8.270 nan 0.000 0.516 187 R N 0.989 121.517 120.500 0.047 0.000 2.473 187 R HA -0.039 4.302 4.340 0.000 0.000 0.315 187 R C 0.008 176.339 176.300 0.052 0.000 0.972 187 R CA 0.078 56.201 56.100 0.037 0.000 1.047 187 R CB 0.244 30.559 30.300 0.024 0.000 0.932 187 R HN 0.159 nan 8.270 nan 0.000 0.411 188 c N 4.696 123.339 118.600 0.073 0.000 2.597 188 c HA 0.185 4.755 4.570 0.000 0.000 0.412 188 c C 0.690 174.826 174.090 0.077 0.000 1.348 188 c CA -0.301 56.091 56.329 0.106 0.000 1.769 188 c CB -0.675 41.945 42.510 0.183 0.000 2.641 188 c HN 0.639 nan 8.230 nan 0.000 0.612 189 V N 6.058 126.018 119.914 0.076 0.000 3.130 189 V HA 0.779 4.899 4.120 0.000 0.000 0.310 189 V C -0.394 175.734 176.094 0.057 0.000 1.158 189 V CA -0.858 61.476 62.300 0.055 0.000 1.029 189 V CB 1.389 33.235 31.823 0.039 0.000 1.057 189 V HN 0.993 nan 8.190 nan 0.000 0.436 190 L N 0.000 121.249 121.223 0.043 0.000 2.949 190 L HA 0.000 4.340 4.340 0.000 0.000 0.249 190 L CA 0.000 54.861 54.840 0.036 0.000 0.813 190 L CB 0.000 42.081 42.059 0.036 0.000 0.961 190 L HN 0.000 nan 8.230 nan 0.000 0.502