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 3i1n_1_H DATA FIRST_RESID 1 DATA SEQUENCE MQVILLDKVA NLGSLGDQVN VKAGYARNFL VPQGKAVPAT KKNIEFFEAR DATA SEQUENCE RAELEAKLAE VLAAANARAE KINALETVTI ASKAGDEGKL FGSIGTRDIA DATA SEQUENCE DAVTAAGVEV AKSEVRLPNG VLRTTGEHEV SFQVHSEVFA KVIVNVVAE 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 0.000 176.315 176.300 0.024 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.617 32.600 0.029 0.000 1.302 2 Q N 1.578 121.391 119.800 0.021 0.000 2.159 2 Q HA 0.361 4.701 4.340 0.000 0.000 0.194 2 Q C 0.176 176.184 176.000 0.013 0.000 0.968 2 Q CA 1.360 57.175 55.803 0.021 0.000 0.837 2 Q CB 0.630 29.382 28.738 0.023 0.000 0.920 2 Q HN 1.214 nan 8.270 nan 0.000 0.485 3 V N -0.507 119.413 119.914 0.009 0.000 3.676 3 V HA -0.240 3.880 4.120 0.000 0.000 0.524 3 V C -0.696 175.387 176.094 -0.017 0.000 0.682 3 V CA 0.115 62.411 62.300 -0.007 0.000 2.082 3 V CB -0.972 30.834 31.823 -0.029 0.000 2.492 3 V HN 0.218 nan 8.190 nan 0.000 0.515 4 I N 4.617 125.166 120.570 -0.034 0.000 2.607 4 I HA 0.661 4.831 4.170 0.000 0.000 0.305 4 I C 0.498 176.517 176.117 -0.163 0.000 0.995 4 I CA -1.003 60.252 61.300 -0.076 0.000 1.148 4 I CB 1.718 39.688 38.000 -0.050 0.000 1.323 4 I HN 0.685 nan 8.210 nan 0.000 0.461 5 L N 3.647 124.770 121.223 -0.167 0.000 2.399 5 L HA 0.305 4.645 4.340 0.000 0.000 0.265 5 L C 0.161 176.885 176.870 -0.244 0.000 1.089 5 L CA -0.449 54.287 54.840 -0.174 0.000 0.802 5 L CB 0.885 42.880 42.059 -0.107 0.000 1.180 5 L HN 0.469 nan 8.230 nan 0.000 0.454 6 L N -0.378 120.720 121.223 -0.208 0.000 2.864 6 L HA 0.284 4.624 4.340 0.000 0.000 0.177 6 L C 0.832 177.623 176.870 -0.132 0.000 1.341 6 L CA 0.676 55.393 54.840 -0.204 0.000 0.892 6 L CB -0.576 41.369 42.059 -0.189 0.000 1.290 6 L HN 0.508 nan 8.230 nan 0.000 0.545 7 D N -0.160 120.176 120.400 -0.106 0.000 2.325 7 D HA 0.009 4.649 4.640 0.000 0.000 0.262 7 D C 0.818 177.085 176.300 -0.054 0.000 1.263 7 D CA -0.051 53.907 54.000 -0.070 0.000 1.020 7 D CB 0.828 41.591 40.800 -0.061 0.000 1.117 7 D HN -0.099 nan 8.370 nan 0.000 0.545 8 K N -0.696 119.686 120.400 -0.030 0.000 1.993 8 K HA 0.059 4.379 4.320 0.000 0.000 0.222 8 K C -0.498 176.100 176.600 -0.003 0.000 1.021 8 K CA 0.535 56.813 56.287 -0.014 0.000 1.023 8 K CB -0.206 32.293 32.500 -0.001 0.000 0.799 8 K HN 0.252 nan 8.250 nan 0.000 0.444 9 V N -1.439 118.488 119.914 0.022 0.000 3.041 9 V HA -0.087 4.033 4.120 0.000 0.000 0.441 9 V C 0.596 176.735 176.094 0.075 0.000 0.682 9 V CA -0.218 62.118 62.300 0.060 0.000 1.975 9 V CB -1.488 30.363 31.823 0.046 0.000 2.460 9 V HN 0.760 nan 8.190 nan 0.000 0.490 10 A N 4.765 127.641 122.820 0.094 0.000 2.831 10 A HA -0.287 4.033 4.320 0.000 0.000 0.235 10 A C 1.301 178.921 177.584 0.060 0.000 1.043 10 A CA 2.694 54.775 52.037 0.073 0.000 1.093 10 A CB -0.563 18.483 19.000 0.076 0.000 0.585 10 A HN 1.268 nan 8.150 nan 0.000 0.469 11 N N -0.027 118.710 118.700 0.063 0.000 2.485 11 N HA 0.250 4.990 4.740 0.000 0.000 0.199 11 N C 0.880 176.419 175.510 0.050 0.000 1.236 11 N CA 1.159 54.235 53.050 0.042 0.000 0.852 11 N CB -0.101 38.399 38.487 0.022 0.000 1.018 11 N HN 0.632 nan 8.380 nan 0.000 0.457 12 L N -6.004 115.256 121.223 0.061 0.000 2.627 12 L HA 0.509 4.849 4.340 0.000 0.000 0.253 12 L C 1.074 177.964 176.870 0.033 0.000 1.042 12 L CA -0.417 54.453 54.840 0.050 0.000 1.110 12 L CB -0.730 41.373 42.059 0.072 0.000 2.151 12 L HN -0.186 nan 8.230 nan 0.000 0.539 13 G N 1.307 110.128 108.800 0.035 0.000 2.614 13 G HA2 0.267 4.227 3.960 0.000 0.000 0.229 13 G HA3 0.267 4.227 3.960 0.000 0.000 0.229 13 G C 0.348 175.248 174.900 0.001 0.000 1.232 13 G CA 0.778 45.886 45.100 0.012 0.000 0.857 13 G HN 0.833 nan 8.290 nan 0.000 0.560 14 S N 0.313 116.004 115.700 -0.014 0.000 3.402 14 S HA 0.094 4.564 4.470 0.000 0.000 0.127 14 S C 0.489 175.071 174.600 -0.030 0.000 0.852 14 S CA -0.045 58.146 58.200 -0.015 0.000 0.823 14 S CB -0.393 62.803 63.200 -0.007 0.000 1.333 14 S HN 1.265 nan 8.310 nan 0.000 0.663 15 L N -0.250 120.947 121.223 -0.043 0.000 4.769 15 L HA -0.243 4.097 4.340 0.000 0.000 0.446 15 L C 1.353 178.173 176.870 -0.084 0.000 1.100 15 L CA 2.158 56.963 54.840 -0.059 0.000 0.941 15 L CB -2.417 39.620 42.059 -0.037 0.000 1.821 15 L HN 1.292 nan 8.230 nan 0.000 0.948 16 G N -2.762 105.989 108.800 -0.082 0.000 4.470 16 G HA2 0.031 3.991 3.960 0.000 0.000 0.220 16 G HA3 0.031 3.991 3.960 0.000 0.000 0.220 16 G C -0.019 174.851 174.900 -0.049 0.000 0.780 16 G CA 0.041 45.081 45.100 -0.099 0.000 0.977 16 G HN 0.324 nan 8.290 nan 0.000 0.749 17 D N 0.338 120.718 120.400 -0.034 0.000 2.384 17 D HA 0.442 5.082 4.640 0.000 0.000 0.244 17 D C 0.626 176.922 176.300 -0.007 0.000 1.251 17 D CA 0.265 54.259 54.000 -0.010 0.000 0.961 17 D CB 0.664 41.462 40.800 -0.004 0.000 1.116 17 D HN 0.162 nan 8.370 nan 0.000 0.484 18 Q N 1.016 120.822 119.800 0.009 0.000 2.503 18 Q HA 0.389 4.729 4.340 0.000 0.000 0.227 18 Q C -1.171 174.838 176.000 0.014 0.000 1.109 18 Q CA -0.587 55.225 55.803 0.015 0.000 0.922 18 Q CB 0.204 28.957 28.738 0.026 0.000 1.249 18 Q HN 0.299 nan 8.270 nan 0.000 0.530 19 V N 0.888 120.808 119.914 0.010 0.000 3.234 19 V HA 0.620 4.740 4.120 0.000 0.000 0.317 19 V C -0.277 175.831 176.094 0.023 0.000 1.081 19 V CA -0.971 61.340 62.300 0.018 0.000 1.037 19 V CB 1.878 33.713 31.823 0.021 0.000 1.148 19 V HN 0.847 nan 8.190 nan 0.000 0.453 20 N N 0.494 119.213 118.700 0.032 0.000 2.609 20 N HA 0.447 5.187 4.740 0.000 0.000 0.268 20 N C -1.632 173.907 175.510 0.049 0.000 1.106 20 N CA -0.258 52.812 53.050 0.034 0.000 0.823 20 N CB 2.107 40.611 38.487 0.028 0.000 1.263 20 N HN 0.739 nan 8.380 nan 0.000 0.533 21 V N 2.625 122.577 119.914 0.062 0.000 2.994 21 V HA 0.469 4.589 4.120 0.000 0.000 0.318 21 V C -0.076 176.075 176.094 0.096 0.000 1.085 21 V CA -0.651 61.711 62.300 0.103 0.000 0.998 21 V CB 1.610 33.535 31.823 0.170 0.000 1.063 21 V HN 0.483 nan 8.190 nan 0.000 0.447 22 K N 2.993 123.459 120.400 0.111 0.000 2.485 22 K HA 0.202 4.522 4.320 0.000 0.000 0.277 22 K C 1.253 177.916 176.600 0.105 0.000 0.990 22 K CA 0.562 56.902 56.287 0.087 0.000 0.994 22 K CB 0.762 33.303 32.500 0.068 0.000 0.906 22 K HN 0.835 nan 8.250 nan 0.000 0.488 23 A N 3.520 126.383 122.820 0.071 0.000 1.933 23 A HA -0.139 4.181 4.320 0.000 0.000 0.218 23 A C 2.123 179.755 177.584 0.080 0.000 1.175 23 A CA 2.061 54.135 52.037 0.062 0.000 0.628 23 A CB -1.012 18.013 19.000 0.042 0.000 0.814 23 A HN 0.964 nan 8.150 nan 0.000 0.444 24 G N -1.322 107.532 108.800 0.090 0.000 2.511 24 G HA2 -0.322 3.638 3.960 0.000 0.000 0.216 24 G HA3 -0.322 3.638 3.960 0.000 0.000 0.216 24 G C 1.488 176.495 174.900 0.180 0.000 1.218 24 G CA 1.283 46.446 45.100 0.105 0.000 0.788 24 G HN 0.461 nan 8.290 nan 0.000 0.560 25 Y N 2.305 122.629 120.300 0.041 0.000 2.133 25 Y HA -0.291 4.259 4.550 -0.000 0.000 0.279 25 Y C 2.877 178.861 175.900 0.141 0.000 1.209 25 Y CA 1.312 59.458 58.100 0.077 0.000 1.152 25 Y CB -0.910 37.578 38.460 0.046 0.000 0.961 25 Y HN 0.281 nan 8.280 nan 0.000 0.512 26 A N 0.543 123.421 122.820 0.097 0.000 1.819 26 A HA -0.097 4.223 4.320 0.000 0.000 0.215 26 A C 1.633 179.225 177.584 0.014 0.000 1.226 26 A CA 1.115 53.142 52.037 -0.017 0.000 0.608 26 A CB -0.525 18.469 19.000 -0.009 0.000 0.877 26 A HN 0.244 nan 8.150 nan 0.000 0.452 27 R N 0.979 121.500 120.500 0.035 0.000 4.860 27 R HA 0.191 4.531 4.340 0.000 0.000 0.191 27 R C -0.327 176.005 176.300 0.053 0.000 1.936 27 R CA 0.521 56.638 56.100 0.028 0.000 1.609 27 R CB -1.336 28.979 30.300 0.024 0.000 1.392 27 R HN 0.777 nan 8.270 nan 0.000 0.844 28 N N -1.665 117.083 118.700 0.079 0.000 2.034 28 N HA -0.074 4.666 4.740 0.000 0.000 0.286 28 N C -0.351 175.295 175.510 0.227 0.000 1.316 28 N CA 0.104 53.230 53.050 0.125 0.000 0.854 28 N CB 0.299 38.867 38.487 0.134 0.000 1.582 28 N HN 0.224 nan 8.380 nan 0.000 0.719 29 F N 0.171 120.116 119.950 -0.009 0.000 1.752 29 F HA 0.350 4.877 4.527 -0.000 0.000 0.241 29 F C 0.679 176.407 175.800 -0.119 0.000 1.241 29 F CA -0.097 57.888 58.000 -0.024 0.000 1.308 29 F CB -0.342 38.703 39.000 0.074 0.000 1.944 29 F HN -0.207 nan 8.300 nan 0.000 0.212 30 L N 1.697 122.801 121.223 -0.198 0.000 1.924 30 L HA -0.133 4.207 4.340 0.000 0.000 0.222 30 L C 1.461 178.151 176.870 -0.299 0.000 1.081 30 L CA 1.912 56.529 54.840 -0.370 0.000 0.780 30 L CB -1.187 40.654 42.059 -0.363 0.000 0.891 30 L HN 0.175 nan 8.230 nan 0.000 0.434 31 V N -3.051 116.749 119.914 -0.189 0.000 3.898 31 V HA 0.050 4.170 4.120 0.000 0.000 0.270 31 V C -1.855 174.155 176.094 -0.140 0.000 0.952 31 V CA -1.176 61.038 62.300 -0.145 0.000 0.958 31 V CB -1.595 30.172 31.823 -0.094 0.000 1.230 31 V HN 0.284 nan 8.190 nan 0.000 0.425 32 P HA -0.201 nan 4.420 nan 0.000 0.016 32 P C 0.009 177.231 177.300 -0.130 0.000 0.541 32 P CA 1.954 65.000 63.100 -0.089 0.000 1.033 32 P CB -0.793 30.875 31.700 -0.054 0.000 1.901 33 Q N -0.712 118.988 119.800 -0.166 0.000 1.338 33 Q HA 0.140 4.480 4.340 0.000 0.000 0.125 33 Q C 0.337 176.199 176.000 -0.231 0.000 0.705 33 Q CA 0.451 56.124 55.803 -0.216 0.000 0.630 33 Q CB -0.716 27.819 28.738 -0.338 0.000 1.106 33 Q HN 0.431 nan 8.270 nan 0.000 0.350 34 G N 1.845 110.537 108.800 -0.180 0.000 2.415 34 G HA2 -0.286 3.674 3.960 0.000 0.000 0.189 34 G HA3 -0.286 3.674 3.960 0.000 0.000 0.189 34 G C 0.095 174.882 174.900 -0.187 0.000 0.317 34 G CA 0.927 45.932 45.100 -0.159 0.000 0.991 34 G HN 0.320 nan 8.290 nan 0.000 0.415 35 K N -0.076 120.209 120.400 -0.191 0.000 1.992 35 K HA 0.424 4.744 4.320 0.000 0.000 0.130 35 K C 0.664 177.153 176.600 -0.185 0.000 2.094 35 K CA 0.524 56.698 56.287 -0.189 0.000 1.087 35 K CB 0.167 32.529 32.500 -0.230 0.000 2.189 35 K HN 1.576 nan 8.250 nan 0.000 0.437 36 A N 0.396 123.104 122.820 -0.187 0.000 2.529 36 A HA 0.824 5.144 4.320 0.000 0.000 0.296 36 A C -1.788 175.707 177.584 -0.149 0.000 1.205 36 A CA -0.415 51.518 52.037 -0.174 0.000 0.671 36 A CB 2.068 20.971 19.000 -0.161 0.000 1.301 36 A HN -0.008 nan 8.150 nan 0.000 0.450 37 V N 0.138 119.982 119.914 -0.117 0.000 2.950 37 V HA 0.573 4.693 4.120 0.000 0.000 0.295 37 V C -3.010 173.069 176.094 -0.026 0.000 1.297 37 V CA -1.679 60.582 62.300 -0.065 0.000 0.962 37 V CB 2.415 34.214 31.823 -0.039 0.000 1.081 37 V HN 0.719 nan 8.190 nan 0.000 0.432 38 P HA 0.084 nan 4.420 nan 0.000 0.261 38 P C -0.104 177.214 177.300 0.030 0.000 1.173 38 P CA 0.531 63.634 63.100 0.005 0.000 0.760 38 P CB 0.553 32.254 31.700 0.002 0.000 0.783 39 A N 2.966 125.806 122.820 0.033 0.000 2.958 39 A HA 0.070 4.390 4.320 0.000 0.000 0.247 39 A C 1.302 178.916 177.584 0.049 0.000 1.679 39 A CA 0.214 52.283 52.037 0.054 0.000 1.345 39 A CB -1.379 17.648 19.000 0.045 0.000 1.013 39 A HN 0.571 nan 8.150 nan 0.000 0.641 40 T N -2.216 112.364 114.554 0.044 0.000 3.440 40 T HA 0.002 4.352 4.350 0.000 0.000 0.260 40 T C 1.032 175.751 174.700 0.032 0.000 1.188 40 T CA 0.747 62.864 62.100 0.029 0.000 1.020 40 T CB -0.774 68.104 68.868 0.016 0.000 0.963 40 T HN 0.733 nan 8.240 nan 0.000 0.556 41 K N -0.025 120.400 120.400 0.042 0.000 7.382 41 K HA -0.376 3.944 4.320 0.000 0.000 0.476 41 K C 1.506 178.131 176.600 0.041 0.000 0.371 41 K CA 2.061 58.371 56.287 0.039 0.000 1.942 41 K CB -1.551 30.965 32.500 0.028 0.000 0.717 41 K HN 0.483 nan 8.250 nan 0.000 0.835 42 K N 1.395 121.818 120.400 0.038 0.000 2.127 42 K HA -0.202 4.118 4.320 0.000 0.000 0.208 42 K C 1.423 178.068 176.600 0.074 0.000 1.047 42 K CA 2.349 58.666 56.287 0.050 0.000 0.927 42 K CB -0.178 32.349 32.500 0.044 0.000 0.716 42 K HN 0.464 nan 8.250 nan 0.000 0.450 43 N N 0.829 119.560 118.700 0.051 0.000 2.290 43 N HA -0.026 4.714 4.740 0.000 0.000 0.179 43 N C 1.924 177.499 175.510 0.108 0.000 1.016 43 N CA 1.023 54.093 53.050 0.032 0.000 0.871 43 N CB -0.178 38.351 38.487 0.070 0.000 0.987 43 N HN 0.363 nan 8.380 nan 0.000 0.431 44 I N -0.399 120.239 120.570 0.112 0.000 3.102 44 I HA -0.131 4.039 4.170 0.000 0.000 0.278 44 I C 0.776 176.951 176.117 0.096 0.000 1.316 44 I CA 1.418 62.789 61.300 0.119 0.000 1.425 44 I CB -0.205 37.843 38.000 0.081 0.000 1.073 44 I HN 0.123 nan 8.210 nan 0.000 0.503 45 E N 0.518 120.761 120.200 0.071 0.000 2.332 45 E HA 0.066 4.416 4.350 0.000 0.000 0.202 45 E C 1.754 178.359 176.600 0.009 0.000 0.877 45 E CA 0.204 56.624 56.400 0.033 0.000 0.979 45 E CB -0.300 29.401 29.700 0.001 0.000 0.969 45 E HN 0.424 nan 8.360 nan 0.000 0.495 46 F N 0.500 120.325 119.950 -0.208 0.000 2.192 46 F HA -0.181 4.346 4.527 0.000 0.000 0.301 46 F C 0.774 176.259 175.800 -0.525 0.000 1.079 46 F CA 1.081 58.827 58.000 -0.424 0.000 1.303 46 F CB 0.265 38.879 39.000 -0.644 0.000 1.024 46 F HN -0.047 nan 8.300 nan 0.000 0.494 47 F N -1.046 119.059 119.950 0.258 0.000 2.735 47 F HA 0.221 4.748 4.527 -0.000 0.000 0.304 47 F C 1.393 177.243 175.800 0.083 0.000 1.119 47 F CA -0.342 57.749 58.000 0.151 0.000 1.280 47 F CB -0.026 39.028 39.000 0.090 0.000 0.994 47 F HN -0.082 nan 8.300 nan 0.000 0.520 48 E N -0.008 120.294 120.200 0.171 0.000 2.536 48 E HA 0.300 4.650 4.350 0.000 0.000 0.220 48 E C 1.881 178.514 176.600 0.054 0.000 0.876 48 E CA 0.435 56.897 56.400 0.103 0.000 1.190 48 E CB 0.656 30.403 29.700 0.078 0.000 1.191 48 E HN 0.170 nan 8.360 nan 0.000 0.557 49 A N 0.675 123.509 122.820 0.024 0.000 2.168 49 A HA -0.034 4.286 4.320 0.000 0.000 0.215 49 A C 2.059 179.646 177.584 0.004 0.000 1.152 49 A CA 0.829 52.854 52.037 -0.021 0.000 0.716 49 A CB -0.187 18.754 19.000 -0.098 0.000 0.794 49 A HN 0.015 nan 8.150 nan 0.000 0.465 50 R N -0.652 119.880 120.500 0.054 0.000 2.087 50 R HA 0.131 4.471 4.340 0.000 0.000 0.216 50 R C 1.979 178.311 176.300 0.053 0.000 1.114 50 R CA 0.614 56.754 56.100 0.067 0.000 1.002 50 R CB -0.132 30.244 30.300 0.126 0.000 0.903 50 R HN 0.415 nan 8.270 nan 0.000 0.445 51 R N -0.086 120.452 120.500 0.063 0.000 2.355 51 R HA -0.052 4.288 4.340 0.000 0.000 0.219 51 R C 1.328 177.645 176.300 0.028 0.000 1.107 51 R CA 1.097 57.224 56.100 0.046 0.000 1.021 51 R CB 0.024 30.355 30.300 0.051 0.000 0.852 51 R HN 0.207 nan 8.270 nan 0.000 0.475 52 A N 0.514 123.348 122.820 0.022 0.000 1.988 52 A HA 0.014 4.334 4.320 0.000 0.000 0.198 52 A C 1.166 178.753 177.584 0.004 0.000 1.507 52 A CA -0.298 51.746 52.037 0.010 0.000 0.901 52 A CB 0.287 19.290 19.000 0.005 0.000 1.007 52 A HN 0.180 nan 8.150 nan 0.000 0.502 53 E N 0.711 120.912 120.200 0.002 0.000 2.594 53 E HA 0.295 4.645 4.350 0.000 0.000 0.300 53 E C -0.123 176.480 176.600 0.005 0.000 1.568 53 E CA 0.007 56.405 56.400 -0.003 0.000 1.811 53 E CB -0.132 29.560 29.700 -0.013 0.000 1.458 53 E HN 0.364 nan 8.360 nan 0.000 0.470 54 L N -0.350 120.877 121.223 0.007 0.000 1.386 54 L HA -0.043 4.297 4.340 0.000 0.000 0.053 54 L C 0.814 177.688 176.870 0.006 0.000 1.630 54 L CA 0.439 55.284 54.840 0.009 0.000 1.044 54 L CB -0.597 41.474 42.059 0.020 0.000 2.006 54 L HN 0.214 nan 8.230 nan 0.000 0.416 55 E N 0.669 120.875 120.200 0.011 0.000 2.455 55 E HA -0.009 4.341 4.350 0.000 0.000 0.202 55 E C 1.055 177.658 176.600 0.004 0.000 1.045 55 E CA 1.018 57.422 56.400 0.008 0.000 0.872 55 E CB 0.170 29.877 29.700 0.012 0.000 0.792 55 E HN 0.461 nan 8.360 nan 0.000 0.542 56 A N -0.157 122.665 122.820 0.003 0.000 2.653 56 A HA 0.158 4.478 4.320 0.000 0.000 0.248 56 A C 1.579 179.162 177.584 -0.002 0.000 1.211 56 A CA -0.185 51.852 52.037 0.001 0.000 0.991 56 A CB 0.471 19.472 19.000 0.002 0.000 1.252 56 A HN -0.044 nan 8.150 nan 0.000 0.593 57 K N 0.146 120.545 120.400 -0.002 0.000 2.267 57 K HA 0.381 4.701 4.320 0.000 0.000 0.213 57 K C 1.178 177.774 176.600 -0.007 0.000 1.060 57 K CA 0.828 57.112 56.287 -0.005 0.000 0.935 57 K CB -0.306 32.191 32.500 -0.005 0.000 1.096 57 K HN 0.245 nan 8.250 nan 0.000 0.468 58 L N 0.924 122.144 121.223 -0.006 0.000 2.599 58 L HA 0.225 4.565 4.340 0.000 0.000 0.230 58 L C 1.460 178.322 176.870 -0.015 0.000 1.141 58 L CA 0.524 55.358 54.840 -0.010 0.000 0.877 58 L CB -0.050 42.005 42.059 -0.006 0.000 1.009 58 L HN 0.232 nan 8.230 nan 0.000 0.447 59 A N -0.549 122.263 122.820 -0.012 0.000 2.308 59 A HA -0.010 4.310 4.320 0.000 0.000 0.217 59 A C 1.982 179.555 177.584 -0.017 0.000 1.216 59 A CA 0.276 52.303 52.037 -0.016 0.000 0.864 59 A CB 0.039 19.032 19.000 -0.011 0.000 0.902 59 A HN 0.417 nan 8.150 nan 0.000 0.499 60 E N -0.832 119.359 120.200 -0.015 0.000 2.399 60 E HA 0.061 4.411 4.350 0.000 0.000 0.205 60 E C 0.988 177.578 176.600 -0.017 0.000 0.906 60 E CA 0.463 56.855 56.400 -0.014 0.000 0.998 60 E CB 0.419 30.114 29.700 -0.009 0.000 1.002 60 E HN 0.157 nan 8.360 nan 0.000 0.501 61 V N 2.312 122.215 119.914 -0.017 0.000 2.867 61 V HA -0.220 3.900 4.120 0.000 0.000 0.260 61 V C 2.314 178.392 176.094 -0.028 0.000 1.099 61 V CA 1.494 63.783 62.300 -0.018 0.000 1.122 61 V CB -0.624 31.189 31.823 -0.015 0.000 0.708 61 V HN 0.408 nan 8.190 nan 0.000 0.490 62 L N 0.329 121.529 121.223 -0.038 0.000 2.093 62 L HA 0.222 4.562 4.340 0.000 0.000 0.208 62 L C 1.596 178.432 176.870 -0.057 0.000 1.085 62 L CA 1.707 56.509 54.840 -0.062 0.000 0.755 62 L CB -1.057 40.956 42.059 -0.076 0.000 0.904 62 L HN 0.062 nan 8.230 nan 0.000 0.435 63 A N -0.179 122.619 122.820 -0.036 0.000 2.805 63 A HA 0.719 5.039 4.320 0.000 0.000 0.301 63 A C 0.936 178.512 177.584 -0.013 0.000 1.557 63 A CA 0.271 52.294 52.037 -0.024 0.000 1.254 63 A CB -0.487 18.505 19.000 -0.014 0.000 1.114 63 A HN 0.618 nan 8.150 nan 0.000 0.553 64 A N 1.387 124.201 122.820 -0.011 0.000 2.591 64 A HA 0.615 4.935 4.320 0.000 0.000 0.204 64 A C 0.840 178.429 177.584 0.008 0.000 1.410 64 A CA 0.745 52.782 52.037 -0.001 0.000 1.065 64 A CB 0.190 19.188 19.000 -0.003 0.000 1.362 64 A HN 1.733 nan 8.150 nan 0.000 0.566 65 A N 0.951 123.777 122.820 0.011 0.000 3.159 65 A HA 0.526 4.846 4.320 0.000 0.000 0.330 65 A C -0.327 177.277 177.584 0.033 0.000 1.032 65 A CA -0.501 51.553 52.037 0.027 0.000 0.841 65 A CB -0.657 18.367 19.000 0.041 0.000 1.093 65 A HN 0.269 nan 8.150 nan 0.000 0.478 66 N N 1.469 120.187 118.700 0.029 0.000 2.359 66 N HA 0.210 4.950 4.740 0.000 0.000 0.261 66 N C 1.233 176.776 175.510 0.055 0.000 1.267 66 N CA 1.523 54.594 53.050 0.036 0.000 0.864 66 N CB 0.285 38.791 38.487 0.032 0.000 1.063 66 N HN 1.504 nan 8.380 nan 0.000 0.474 67 A N 3.307 126.168 122.820 0.068 0.000 3.768 67 A HA -0.353 3.967 4.320 0.000 0.000 0.270 67 A C 1.713 179.357 177.584 0.100 0.000 1.019 67 A CA 2.028 54.126 52.037 0.100 0.000 1.058 67 A CB -1.916 17.151 19.000 0.112 0.000 1.085 67 A HN 1.063 nan 8.150 nan 0.000 0.857 68 R N -2.836 117.715 120.500 0.086 0.000 4.074 68 R HA -0.307 4.033 4.340 0.000 0.000 0.379 68 R C 0.564 176.909 176.300 0.076 0.000 0.711 68 R CA 2.663 58.817 56.100 0.090 0.000 1.712 68 R CB -2.334 28.039 30.300 0.121 0.000 2.173 68 R HN 2.261 nan 8.270 nan 0.000 0.449 69 A N 1.973 124.843 122.820 0.083 0.000 2.666 69 A HA 0.280 4.600 4.320 0.000 0.000 0.301 69 A C 0.933 178.551 177.584 0.056 0.000 1.470 69 A CA 0.195 52.275 52.037 0.071 0.000 1.159 69 A CB 0.092 19.143 19.000 0.085 0.000 1.116 69 A HN 0.551 nan 8.150 nan 0.000 0.548 70 E N 1.739 121.965 120.200 0.045 0.000 2.081 70 E HA -0.046 4.304 4.350 0.000 0.000 0.213 70 E C 1.240 177.857 176.600 0.029 0.000 0.921 70 E CA 0.725 57.146 56.400 0.035 0.000 0.936 70 E CB -0.056 29.663 29.700 0.031 0.000 0.981 70 E HN 0.796 nan 8.360 nan 0.000 0.502 71 K N 1.128 121.542 120.400 0.024 0.000 2.505 71 K HA 0.137 4.457 4.320 0.000 0.000 0.192 71 K C 1.285 177.896 176.600 0.018 0.000 1.025 71 K CA 0.274 56.572 56.287 0.019 0.000 1.086 71 K CB 0.059 32.568 32.500 0.015 0.000 0.840 71 K HN 0.157 nan 8.250 nan 0.000 0.514 72 I N 3.237 123.820 120.570 0.022 0.000 3.838 72 I HA -0.029 4.141 4.170 0.000 0.000 0.320 72 I C 0.100 176.231 176.117 0.023 0.000 1.429 72 I CA -0.337 60.975 61.300 0.021 0.000 1.223 72 I CB -0.285 37.729 38.000 0.024 0.000 1.147 72 I HN 0.272 nan 8.210 nan 0.000 0.410 73 N N 0.917 119.630 118.700 0.021 0.000 2.449 73 N HA 0.054 4.794 4.740 0.000 0.000 0.191 73 N C 0.526 176.044 175.510 0.014 0.000 1.161 73 N CA 0.502 53.565 53.050 0.020 0.000 0.863 73 N CB 0.390 38.889 38.487 0.020 0.000 0.980 73 N HN 0.209 nan 8.380 nan 0.000 0.458 74 A N 0.278 123.104 122.820 0.011 0.000 2.812 74 A HA 0.582 4.902 4.320 0.000 0.000 0.294 74 A C -0.119 177.468 177.584 0.005 0.000 1.014 74 A CA -0.719 51.322 52.037 0.007 0.000 1.024 74 A CB -0.554 18.449 19.000 0.005 0.000 1.162 74 A HN 0.230 nan 8.150 nan 0.000 0.511 75 L N -2.034 119.193 121.223 0.007 0.000 3.333 75 L HA -0.210 4.130 4.340 0.000 0.000 0.334 75 L C -0.015 176.856 176.870 0.002 0.000 1.110 75 L CA 0.950 55.793 54.840 0.004 0.000 1.246 75 L CB -0.608 41.452 42.059 0.001 0.000 1.205 75 L HN 0.501 nan 8.230 nan 0.000 0.505 76 E N -1.199 119.000 120.200 -0.003 0.000 2.343 76 E HA 0.565 4.915 4.350 0.000 0.000 0.270 76 E C -1.142 175.454 176.600 -0.007 0.000 0.895 76 E CA -0.309 56.088 56.400 -0.005 0.000 0.767 76 E CB 1.835 31.529 29.700 -0.010 0.000 1.248 76 E HN 0.515 nan 8.360 nan 0.000 0.440 77 T N 1.697 116.247 114.554 -0.006 0.000 2.905 77 T HA 0.168 4.518 4.350 0.000 0.000 0.299 77 T C 0.186 174.881 174.700 -0.008 0.000 1.024 77 T CA 0.134 62.230 62.100 -0.006 0.000 1.151 77 T CB -0.107 68.758 68.868 -0.005 0.000 0.987 77 T HN 0.378 nan 8.240 nan 0.000 0.535 78 V N 2.573 122.483 119.914 -0.007 0.000 2.276 78 V HA 0.192 4.312 4.120 0.000 0.000 0.249 78 V C 1.305 177.396 176.094 -0.006 0.000 1.160 78 V CA -0.545 61.751 62.300 -0.007 0.000 1.042 78 V CB -0.587 31.233 31.823 -0.004 0.000 1.224 78 V HN 0.913 nan 8.190 nan 0.000 0.496 79 T N 3.969 118.518 114.554 -0.008 0.000 2.652 79 T HA -0.078 4.272 4.350 0.000 0.000 0.267 79 T C 1.286 175.983 174.700 -0.005 0.000 1.039 79 T CA 2.219 64.314 62.100 -0.007 0.000 1.153 79 T CB -0.073 68.789 68.868 -0.010 0.000 0.863 79 T HN 0.582 nan 8.240 nan 0.000 0.428 80 I N -1.400 119.166 120.570 -0.006 0.000 3.864 80 I HA 0.619 4.789 4.170 0.000 0.000 0.270 80 I C 0.846 176.962 176.117 -0.001 0.000 0.836 80 I CA 0.315 61.613 61.300 -0.003 0.000 2.547 80 I CB -0.176 37.822 38.000 -0.003 0.000 1.542 80 I HN 0.303 nan 8.210 nan 0.000 0.494 81 A N 0.603 123.421 122.820 -0.002 0.000 5.534 81 A HA 0.488 4.808 4.320 0.000 0.000 0.112 81 A C -0.301 177.282 177.584 -0.001 0.000 1.126 81 A CA 0.812 52.849 52.037 0.001 0.000 1.849 81 A CB -0.078 18.927 19.000 0.008 0.000 2.644 81 A HN 0.508 nan 8.150 nan 0.000 1.204 82 S N -1.243 114.460 115.700 0.005 0.000 2.822 82 S HA 0.511 4.981 4.470 0.000 0.000 0.251 82 S C -0.194 174.412 174.600 0.009 0.000 0.946 82 S CA 0.970 59.171 58.200 0.002 0.000 1.377 82 S CB -0.029 63.171 63.200 -0.000 0.000 1.230 82 S HN 1.447 nan 8.310 nan 0.000 0.671 83 K N -0.389 120.022 120.400 0.017 0.000 8.247 83 K HA 0.387 4.707 4.320 0.000 0.000 1.057 83 K C -0.267 176.355 176.600 0.038 0.000 2.042 83 K CA 0.645 56.949 56.287 0.028 0.000 1.093 83 K CB -1.494 31.023 32.500 0.029 0.000 2.064 83 K HN 1.128 nan 8.250 nan 0.000 0.348 84 A N -1.089 121.765 122.820 0.056 0.000 4.812 84 A HA 0.944 5.264 4.320 0.000 0.000 0.246 84 A C -0.048 177.604 177.584 0.114 0.000 0.986 84 A CA 0.689 52.767 52.037 0.069 0.000 0.616 84 A CB 0.517 19.548 19.000 0.051 0.000 1.826 84 A HN 1.797 nan 8.150 nan 0.000 0.887 85 G N -1.684 107.180 108.800 0.107 0.000 2.373 85 G HA2 0.433 4.393 3.960 0.000 0.000 0.250 85 G HA3 0.433 4.393 3.960 0.000 0.000 0.250 85 G C -1.472 173.471 174.900 0.072 0.000 1.304 85 G CA 0.537 45.715 45.100 0.130 0.000 0.948 85 G HN 1.292 nan 8.290 nan 0.000 0.474 86 D N 1.482 121.901 120.400 0.032 0.000 2.745 86 D HA -0.125 4.515 4.640 0.000 0.000 0.225 86 D C 0.619 176.909 176.300 -0.018 0.000 1.212 86 D CA 1.712 55.702 54.000 -0.017 0.000 0.632 86 D CB -0.785 40.058 40.800 0.071 0.000 0.994 86 D HN 0.733 nan 8.370 nan 0.000 0.407 87 E N -1.149 119.028 120.200 -0.038 0.000 1.906 87 E HA -0.211 4.139 4.350 0.000 0.000 0.168 87 E C 1.340 177.937 176.600 -0.005 0.000 1.352 87 E CA 0.705 57.090 56.400 -0.025 0.000 0.615 87 E CB -1.143 28.535 29.700 -0.037 0.000 1.036 87 E HN 0.767 nan 8.360 nan 0.000 0.294 88 G N 0.473 109.278 108.800 0.008 0.000 2.799 88 G HA2 -0.265 3.695 3.960 0.000 0.000 0.200 88 G HA3 -0.265 3.695 3.960 0.000 0.000 0.200 88 G C 0.496 175.413 174.900 0.027 0.000 1.206 88 G CA 0.119 45.228 45.100 0.015 0.000 0.827 88 G HN 0.339 nan 8.290 nan 0.000 0.511 89 K N -0.047 120.373 120.400 0.033 0.000 2.948 89 K HA 0.672 4.992 4.320 0.000 0.000 0.323 89 K C -0.295 176.345 176.600 0.067 0.000 1.015 89 K CA -0.250 56.066 56.287 0.048 0.000 1.117 89 K CB 0.006 32.537 32.500 0.052 0.000 1.264 89 K HN 0.154 nan 8.250 nan 0.000 0.486 90 L N -0.229 121.045 121.223 0.085 0.000 2.323 90 L HA 0.368 4.708 4.340 0.000 0.000 0.265 90 L C -0.035 176.948 176.870 0.189 0.000 1.012 90 L CA 0.046 54.950 54.840 0.107 0.000 0.820 90 L CB 1.625 43.721 42.059 0.062 0.000 1.334 90 L HN 0.797 nan 8.230 nan 0.000 0.427 91 F N -0.966 118.985 119.950 0.001 0.000 2.440 91 F HA 0.481 5.008 4.527 0.000 0.000 0.341 91 F C 0.937 176.737 175.800 -0.000 0.000 0.812 91 F CA 0.254 58.254 58.000 0.001 0.000 1.031 91 F CB 0.135 39.136 39.000 0.001 0.000 0.993 91 F HN 0.464 nan 8.300 nan 0.000 0.667 92 G N 1.602 110.398 108.800 -0.007 0.000 2.507 92 G HA2 0.424 4.384 3.960 0.000 0.000 0.271 92 G HA3 0.424 4.384 3.960 0.000 0.000 0.271 92 G C -0.595 174.240 174.900 -0.109 0.000 1.189 92 G CA 0.310 45.349 45.100 -0.102 0.000 0.859 92 G HN 0.465 nan 8.290 nan 0.000 0.542 93 S N -0.251 115.380 115.700 -0.114 0.000 2.726 93 S HA 0.631 5.101 4.470 0.000 0.000 0.308 93 S C -0.243 174.329 174.600 -0.046 0.000 1.115 93 S CA -0.969 57.182 58.200 -0.083 0.000 0.965 93 S CB 1.630 64.769 63.200 -0.102 0.000 1.145 93 S HN 0.358 nan 8.310 nan 0.000 0.532 94 I N 2.532 123.082 120.570 -0.034 0.000 2.294 94 I HA 0.284 4.454 4.170 0.000 0.000 0.295 94 I C 1.435 177.542 176.117 -0.017 0.000 1.098 94 I CA 0.063 61.351 61.300 -0.020 0.000 1.277 94 I CB -0.454 37.539 38.000 -0.013 0.000 1.434 94 I HN 0.984 nan 8.210 nan 0.000 0.498 95 G N 4.027 112.818 108.800 -0.015 0.000 2.771 95 G HA2 -0.066 3.894 3.960 0.000 0.000 0.242 95 G HA3 -0.066 3.894 3.960 0.000 0.000 0.242 95 G C 0.881 175.778 174.900 -0.004 0.000 1.233 95 G CA -0.266 44.828 45.100 -0.010 0.000 0.858 95 G HN 0.622 nan 8.290 nan 0.000 0.591 96 T N -0.316 114.238 114.554 -0.001 0.000 3.320 96 T HA 0.039 4.389 4.350 0.000 0.000 0.258 96 T C 0.894 175.599 174.700 0.009 0.000 1.176 96 T CA 0.715 62.819 62.100 0.007 0.000 1.037 96 T CB -0.470 68.402 68.868 0.006 0.000 0.958 96 T HN 0.468 nan 8.240 nan 0.000 0.545 97 R N 0.583 121.084 120.500 0.002 0.000 2.797 97 R HA 0.237 4.577 4.340 0.000 0.000 0.230 97 R C -0.985 175.309 176.300 -0.010 0.000 1.591 97 R CA -0.210 55.889 56.100 -0.002 0.000 1.501 97 R CB 0.494 30.793 30.300 -0.002 0.000 1.524 97 R HN 0.002 nan 8.270 nan 0.000 0.711 98 D N 0.142 120.533 120.400 -0.015 0.000 2.704 98 D HA 0.193 4.833 4.640 0.000 0.000 0.291 98 D C 0.518 176.799 176.300 -0.030 0.000 1.610 98 D CA 0.051 54.039 54.000 -0.020 0.000 0.807 98 D CB 0.669 41.462 40.800 -0.013 0.000 1.233 98 D HN 0.192 nan 8.370 nan 0.000 0.445 99 I N 0.294 120.834 120.570 -0.050 0.000 3.968 99 I HA 0.283 4.453 4.170 0.000 0.000 0.328 99 I C 2.036 178.089 176.117 -0.108 0.000 1.290 99 I CA 0.462 61.715 61.300 -0.079 0.000 1.163 99 I CB -0.161 37.775 38.000 -0.107 0.000 1.024 99 I HN 0.111 nan 8.210 nan 0.000 0.413 100 A N 1.808 124.572 122.820 -0.093 0.000 1.855 100 A HA -0.171 4.149 4.320 0.000 0.000 0.213 100 A C 1.882 179.431 177.584 -0.058 0.000 1.195 100 A CA 1.545 53.529 52.037 -0.089 0.000 0.610 100 A CB -0.575 18.382 19.000 -0.072 0.000 0.837 100 A HN 0.453 nan 8.150 nan 0.000 0.444 101 D N 1.217 121.593 120.400 -0.040 0.000 4.047 101 D HA -0.348 4.292 4.640 0.000 0.000 0.199 101 D C 1.656 177.940 176.300 -0.025 0.000 1.319 101 D CA 2.834 56.819 54.000 -0.026 0.000 0.865 101 D CB -1.223 39.566 40.800 -0.019 0.000 0.911 101 D HN 0.534 nan 8.370 nan 0.000 0.579 102 A N 0.502 123.305 122.820 -0.028 0.000 1.823 102 A HA 0.091 4.411 4.320 0.000 0.000 0.214 102 A C 2.063 179.630 177.584 -0.030 0.000 1.225 102 A CA 2.013 54.035 52.037 -0.024 0.000 0.604 102 A CB -0.882 18.105 19.000 -0.021 0.000 0.878 102 A HN 0.705 nan 8.150 nan 0.000 0.450 103 V N -1.448 118.440 119.914 -0.043 0.000 2.588 103 V HA 0.193 4.313 4.120 0.000 0.000 0.329 103 V C 0.891 176.954 176.094 -0.052 0.000 1.688 103 V CA 1.327 63.598 62.300 -0.048 0.000 1.686 103 V CB -1.355 30.429 31.823 -0.066 0.000 1.383 103 V HN 0.413 nan 8.190 nan 0.000 0.492 104 T N 0.899 115.430 114.554 -0.038 0.000 3.086 104 T HA 0.513 4.863 4.350 0.000 0.000 0.250 104 T C 1.255 175.940 174.700 -0.025 0.000 1.074 104 T CA 0.922 63.002 62.100 -0.034 0.000 0.988 104 T CB 0.173 69.025 68.868 -0.027 0.000 0.988 104 T HN 0.864 nan 8.240 nan 0.000 0.530 105 A N -0.732 122.074 122.820 -0.022 0.000 2.671 105 A HA 0.815 5.135 4.320 0.000 0.000 0.265 105 A C 1.524 179.101 177.584 -0.013 0.000 1.148 105 A CA 0.535 52.563 52.037 -0.015 0.000 0.977 105 A CB -0.194 18.799 19.000 -0.011 0.000 1.242 105 A HN 0.414 nan 8.150 nan 0.000 0.591 106 A N 0.657 123.467 122.820 -0.017 0.000 2.099 106 A HA 0.489 4.809 4.320 0.000 0.000 0.206 106 A C 1.814 179.393 177.584 -0.008 0.000 1.464 106 A CA 1.155 53.185 52.037 -0.012 0.000 0.603 106 A CB -1.446 17.545 19.000 -0.015 0.000 1.056 106 A HN 0.921 nan 8.150 nan 0.000 0.492 107 G N -1.251 107.544 108.800 -0.009 0.000 2.466 107 G HA2 0.333 4.293 3.960 0.000 0.000 0.204 107 G HA3 0.333 4.293 3.960 0.000 0.000 0.204 107 G C 0.152 175.051 174.900 -0.002 0.000 1.600 107 G CA 0.586 45.685 45.100 -0.001 0.000 1.038 107 G HN 0.671 nan 8.290 nan 0.000 0.515 108 V N 0.421 120.335 119.914 0.000 0.000 2.567 108 V HA 0.260 4.380 4.120 0.000 0.000 0.289 108 V C 0.037 176.128 176.094 -0.005 0.000 1.049 108 V CA -0.473 61.827 62.300 0.000 0.000 0.969 108 V CB 1.491 33.317 31.823 0.005 0.000 0.995 108 V HN 0.609 nan 8.190 nan 0.000 0.471 109 E N 2.279 122.476 120.200 -0.005 0.000 2.316 109 E HA 0.459 4.809 4.350 0.000 0.000 0.275 109 E C -0.203 176.394 176.600 -0.004 0.000 1.029 109 E CA -0.178 56.217 56.400 -0.008 0.000 0.871 109 E CB 1.527 31.223 29.700 -0.007 0.000 1.022 109 E HN 0.631 nan 8.360 nan 0.000 0.418 110 V N -0.718 119.192 119.914 -0.006 0.000 3.149 110 V HA 0.959 5.079 4.120 0.000 0.000 0.310 110 V C -1.155 174.940 176.094 0.001 0.000 1.353 110 V CA -0.722 61.580 62.300 0.003 0.000 1.040 110 V CB 1.748 33.581 31.823 0.017 0.000 1.136 110 V HN 0.623 nan 8.190 nan 0.000 0.477 111 A N 0.957 123.785 122.820 0.012 0.000 1.922 111 A HA 0.673 4.993 4.320 0.000 0.000 0.272 111 A C -0.847 176.752 177.584 0.024 0.000 1.356 111 A CA -0.607 51.437 52.037 0.012 0.000 1.041 111 A CB 0.068 19.070 19.000 0.004 0.000 1.197 111 A HN 0.761 nan 8.150 nan 0.000 0.533 112 K N 0.065 120.492 120.400 0.045 0.000 2.556 112 K HA 0.625 4.945 4.320 0.000 0.000 0.274 112 K C -0.288 176.363 176.600 0.085 0.000 0.966 112 K CA -0.186 56.132 56.287 0.052 0.000 0.865 112 K CB 1.998 34.526 32.500 0.047 0.000 1.444 112 K HN 0.890 nan 8.250 nan 0.000 0.433 113 S N -0.254 115.484 115.700 0.064 0.000 2.514 113 S HA 0.206 4.676 4.470 0.000 0.000 0.179 113 S C -0.416 174.217 174.600 0.056 0.000 1.409 113 S CA -0.613 57.633 58.200 0.077 0.000 1.138 113 S CB -0.332 62.895 63.200 0.045 0.000 1.217 113 S HN 0.460 nan 8.310 nan 0.000 0.493 114 E N 2.486 122.720 120.200 0.057 0.000 2.323 114 E HA 0.093 4.443 4.350 0.000 0.000 0.313 114 E C 0.627 177.201 176.600 -0.044 0.000 1.236 114 E CA -0.362 56.013 56.400 -0.042 0.000 1.333 114 E CB -0.189 29.413 29.700 -0.162 0.000 1.138 114 E HN 0.731 nan 8.360 nan 0.000 0.492 115 V N -0.140 119.778 119.914 0.006 0.000 2.720 115 V HA -0.072 4.048 4.120 0.000 0.000 0.307 115 V C 1.103 177.191 176.094 -0.010 0.000 1.071 115 V CA 0.260 62.573 62.300 0.022 0.000 1.199 115 V CB 1.298 33.131 31.823 0.017 0.000 0.900 115 V HN 0.549 nan 8.190 nan 0.000 0.494 116 R N 3.022 123.530 120.500 0.013 0.000 2.310 116 R HA 0.436 4.776 4.340 0.000 0.000 0.199 116 R C 0.419 176.730 176.300 0.019 0.000 0.891 116 R CA -0.163 55.938 56.100 0.002 0.000 1.060 116 R CB 0.257 30.563 30.300 0.009 0.000 1.188 116 R HN 0.741 nan 8.270 nan 0.000 0.607 117 L N 4.086 125.325 121.223 0.027 0.000 2.321 117 L HA 0.427 4.767 4.340 0.000 0.000 0.272 117 L C -1.861 175.013 176.870 0.006 0.000 1.050 117 L CA -1.833 53.017 54.840 0.018 0.000 0.893 117 L CB 1.862 43.931 42.059 0.017 0.000 1.272 117 L HN 0.084 nan 8.230 nan 0.000 0.435 118 P HA 0.025 nan 4.420 nan 0.000 0.262 118 P C -0.468 176.829 177.300 -0.006 0.000 1.647 118 P CA 0.233 63.331 63.100 -0.002 0.000 0.865 118 P CB -0.084 31.614 31.700 -0.002 0.000 1.834 119 N N -0.013 118.682 118.700 -0.009 0.000 2.619 119 N HA 0.409 5.149 4.740 0.000 0.000 0.294 119 N C 1.212 176.709 175.510 -0.021 0.000 1.279 119 N CA -0.529 52.513 53.050 -0.014 0.000 0.867 119 N CB 0.472 38.950 38.487 -0.016 0.000 1.329 119 N HN -0.102 nan 8.380 nan 0.000 0.557 120 G N -0.345 108.440 108.800 -0.024 0.000 3.155 120 G HA2 0.160 4.120 3.960 0.000 0.000 0.213 120 G HA3 0.160 4.120 3.960 0.000 0.000 0.213 120 G C -0.251 174.625 174.900 -0.040 0.000 1.196 120 G CA 0.394 45.475 45.100 -0.032 0.000 0.846 120 G HN 1.121 nan 8.290 nan 0.000 0.516 121 V N -2.248 117.641 119.914 -0.041 0.000 4.760 121 V HA -0.243 3.877 4.120 0.000 0.000 0.419 121 V C 0.277 176.329 176.094 -0.071 0.000 0.686 121 V CA -0.914 61.352 62.300 -0.056 0.000 1.642 121 V CB -2.027 29.766 31.823 -0.049 0.000 1.965 121 V HN 0.157 nan 8.190 nan 0.000 0.481 122 L N 4.979 126.147 121.223 -0.092 0.000 2.628 122 L HA 0.146 4.486 4.340 0.000 0.000 0.292 122 L C 1.493 178.315 176.870 -0.080 0.000 1.250 122 L CA 1.242 56.029 54.840 -0.088 0.000 0.892 122 L CB -0.094 41.895 42.059 -0.116 0.000 1.138 122 L HN 0.747 nan 8.230 nan 0.000 0.502 123 R N 2.628 123.109 120.500 -0.033 0.000 2.471 123 R HA 0.384 4.724 4.340 0.000 0.000 0.292 123 R C -0.122 176.191 176.300 0.023 0.000 1.192 123 R CA -0.127 55.971 56.100 -0.004 0.000 1.257 123 R CB 0.384 30.691 30.300 0.012 0.000 1.130 123 R HN 0.870 nan 8.270 nan 0.000 0.558 124 T N -3.865 110.713 114.554 0.039 0.000 2.565 124 T HA 0.114 4.464 4.350 0.000 0.000 0.253 124 T C 1.406 176.165 174.700 0.097 0.000 0.868 124 T CA 0.039 62.182 62.100 0.072 0.000 1.213 124 T CB 0.534 69.457 68.868 0.092 0.000 1.518 124 T HN 0.148 nan 8.240 nan 0.000 0.474 125 T N 0.199 114.820 114.554 0.112 0.000 2.522 125 T HA -0.051 4.299 4.350 0.000 0.000 0.253 125 T C 1.558 176.312 174.700 0.092 0.000 1.218 125 T CA 4.166 66.316 62.100 0.084 0.000 1.155 125 T CB -1.390 67.508 68.868 0.050 0.000 0.855 125 T HN 1.689 nan 8.240 nan 0.000 0.435 126 G N 0.896 109.791 108.800 0.158 0.000 4.083 126 G HA2 -0.041 3.919 3.960 0.000 0.000 0.179 126 G HA3 -0.041 3.919 3.960 0.000 0.000 0.179 126 G C -0.226 174.797 174.900 0.204 0.000 2.061 126 G CA 0.270 45.458 45.100 0.146 0.000 1.122 126 G HN 0.938 nan 8.290 nan 0.000 0.350 127 E N 1.463 121.707 120.200 0.072 0.000 2.351 127 E HA 0.482 4.832 4.350 0.000 0.000 0.266 127 E C -0.605 175.938 176.600 -0.096 0.000 1.031 127 E CA 0.198 56.607 56.400 0.015 0.000 0.911 127 E CB 0.392 30.069 29.700 -0.039 0.000 0.986 127 E HN 0.621 nan 8.360 nan 0.000 0.446 128 H N 1.593 120.667 119.070 0.006 0.000 2.961 128 H HA 0.301 4.857 4.556 0.000 0.000 0.371 128 H C -1.142 174.194 175.328 0.014 0.000 1.190 128 H CA -0.849 55.205 56.048 0.010 0.000 1.138 128 H CB 1.984 31.754 29.762 0.013 0.000 1.816 128 H HN 0.564 nan 8.280 nan 0.000 0.551 129 E N 2.339 122.615 120.200 0.126 0.000 2.675 129 E HA 0.211 4.561 4.350 0.000 0.000 0.236 129 E C 0.134 176.786 176.600 0.086 0.000 1.059 129 E CA -0.235 56.214 56.400 0.082 0.000 0.775 129 E CB 1.469 31.189 29.700 0.033 0.000 1.356 129 E HN 0.404 nan 8.360 nan 0.000 0.403 130 V N -0.153 119.826 119.914 0.108 0.000 2.523 130 V HA 0.200 4.320 4.120 0.000 0.000 0.226 130 V C 1.233 177.404 176.094 0.129 0.000 1.107 130 V CA 1.479 63.840 62.300 0.102 0.000 1.121 130 V CB -0.161 31.727 31.823 0.107 0.000 0.753 130 V HN 0.584 nan 8.190 nan 0.000 0.497 131 S N -1.653 114.171 115.700 0.207 0.000 5.037 131 S HA 0.198 4.668 4.470 0.000 0.000 0.158 131 S C 0.186 175.007 174.600 0.369 0.000 1.095 131 S CA 0.402 58.800 58.200 0.330 0.000 1.338 131 S CB -0.100 63.406 63.200 0.511 0.000 1.762 131 S HN 1.635 nan 8.310 nan 0.000 0.498 132 F N 1.797 121.814 119.950 0.112 0.000 2.182 132 F HA -0.056 4.471 4.527 0.000 0.000 0.320 132 F C -0.570 175.241 175.800 0.018 0.000 1.254 132 F CA 0.516 58.547 58.000 0.052 0.000 0.920 132 F CB -0.016 39.006 39.000 0.036 0.000 4.124 132 F HN 0.626 nan 8.300 nan 0.000 0.152 133 Q N 3.732 122.698 119.800 -1.391 0.000 2.402 133 Q HA 0.482 4.822 4.340 0.000 0.000 0.238 133 Q C 0.334 175.905 176.000 -0.715 0.000 1.126 133 Q CA 0.311 55.555 55.803 -0.932 0.000 0.904 133 Q CB 0.636 28.906 28.738 -0.779 0.000 1.357 133 Q HN 0.967 nan 8.270 nan 0.000 0.491 134 V N 0.599 120.353 119.914 -0.265 0.000 3.125 134 V HA 0.416 4.536 4.120 0.000 0.000 0.249 134 V C 0.406 176.368 176.094 -0.221 0.000 1.113 134 V CA 0.575 62.814 62.300 -0.101 0.000 1.106 134 V CB -0.507 31.350 31.823 0.056 0.000 0.768 134 V HN 0.816 nan 8.190 nan 0.000 0.468 135 H N -0.993 117.970 119.070 -0.178 0.000 2.838 135 H HA 0.309 4.865 4.556 -0.000 0.000 0.269 135 H C 0.465 175.671 175.328 -0.203 0.000 1.463 135 H CA -0.037 55.917 56.048 -0.157 0.000 1.141 135 H CB 0.964 30.661 29.762 -0.109 0.000 1.821 135 H HN -0.001 nan 8.280 nan 0.000 0.544 136 S N -0.208 115.526 115.700 0.056 0.000 2.727 136 S HA -0.041 4.429 4.470 0.000 0.000 0.226 136 S C 0.945 175.479 174.600 -0.110 0.000 0.963 136 S CA 1.444 59.613 58.200 -0.053 0.000 0.950 136 S CB 0.148 63.331 63.200 -0.027 0.000 0.779 136 S HN 0.601 nan 8.310 nan 0.000 0.532 137 E N 0.883 120.985 120.200 -0.163 0.000 3.575 137 E HA 0.113 4.463 4.350 0.000 0.000 0.263 137 E C 0.558 176.927 176.600 -0.384 0.000 1.230 137 E CA 0.499 56.783 56.400 -0.193 0.000 1.875 137 E CB -0.302 29.342 29.700 -0.094 0.000 1.961 137 E HN 0.270 nan 8.360 nan 0.000 0.904 138 V N -0.408 119.352 119.914 -0.256 0.000 3.816 138 V HA 0.472 4.592 4.120 0.000 0.000 0.281 138 V C 0.360 176.136 176.094 -0.530 0.000 1.027 138 V CA -0.106 62.086 62.300 -0.181 0.000 1.032 138 V CB -0.009 31.825 31.823 0.018 0.000 1.226 138 V HN 0.238 nan 8.190 nan 0.000 0.448 139 F N -1.214 118.772 119.950 0.060 0.000 3.338 139 F HA 0.960 5.487 4.527 0.000 0.000 0.332 139 F C 0.254 176.104 175.800 0.083 0.000 1.290 139 F CA -0.196 57.845 58.000 0.068 0.000 1.000 139 F CB 0.810 39.843 39.000 0.055 0.000 1.576 139 F HN 0.962 nan 8.300 nan 0.000 0.514 140 A N 0.210 123.225 122.820 0.327 0.000 2.586 140 A HA 0.687 5.007 4.320 0.000 0.000 0.291 140 A C -2.043 175.632 177.584 0.152 0.000 1.062 140 A CA -0.955 51.200 52.037 0.197 0.000 0.666 140 A CB 1.831 20.936 19.000 0.175 0.000 1.281 140 A HN 0.700 nan 8.150 nan 0.000 0.421 141 K N -0.049 120.409 120.400 0.096 0.000 2.535 141 K HA 0.789 5.109 4.320 0.000 0.000 0.250 141 K C -0.663 175.962 176.600 0.041 0.000 0.948 141 K CA -0.526 55.800 56.287 0.065 0.000 0.796 141 K CB 1.997 34.524 32.500 0.045 0.000 1.216 141 K HN 1.749 nan 8.250 nan 0.000 0.432 142 V N -0.812 119.122 119.914 0.033 0.000 3.096 142 V HA 0.710 4.830 4.120 0.000 0.000 0.310 142 V C -0.846 175.256 176.094 0.015 0.000 1.438 142 V CA -0.916 61.393 62.300 0.015 0.000 1.042 142 V CB 1.039 32.863 31.823 0.002 0.000 1.069 142 V HN 0.908 nan 8.190 nan 0.000 0.470 143 I N -1.444 119.130 120.570 0.006 0.000 3.595 143 I HA 0.979 5.149 4.170 0.000 0.000 0.289 143 I C -0.747 175.376 176.117 0.009 0.000 1.145 143 I CA -1.391 59.914 61.300 0.009 0.000 1.071 143 I CB 1.897 39.895 38.000 -0.003 0.000 1.364 143 I HN 0.479 nan 8.210 nan 0.000 0.486 144 V N 2.100 122.023 119.914 0.015 0.000 2.532 144 V HA 0.435 4.555 4.120 0.000 0.000 0.294 144 V C -1.172 174.931 176.094 0.015 0.000 1.036 144 V CA -0.372 61.938 62.300 0.017 0.000 0.876 144 V CB 1.153 32.996 31.823 0.033 0.000 1.012 144 V HN 0.863 nan 8.190 nan 0.000 0.432 145 N N 4.088 122.793 118.700 0.008 0.000 2.419 145 N HA 0.550 5.290 4.740 0.000 0.000 0.277 145 N C -0.090 175.426 175.510 0.010 0.000 1.006 145 N CA -0.405 52.649 53.050 0.007 0.000 0.923 145 N CB 1.902 40.391 38.487 0.002 0.000 1.140 145 N HN 0.578 nan 8.380 nan 0.000 0.488 146 V N 1.424 121.346 119.914 0.014 0.000 3.697 146 V HA 0.500 4.620 4.120 0.000 0.000 0.285 146 V C 0.008 176.109 176.094 0.011 0.000 1.041 146 V CA -0.449 61.860 62.300 0.015 0.000 1.045 146 V CB 0.325 32.160 31.823 0.020 0.000 1.227 146 V HN 0.338 nan 8.190 nan 0.000 0.448 147 V N 0.635 120.557 119.914 0.012 0.000 2.483 147 V HA 0.701 4.821 4.120 0.000 0.000 0.297 147 V C 0.307 176.407 176.094 0.010 0.000 1.027 147 V CA 0.025 62.330 62.300 0.009 0.000 0.855 147 V CB 1.265 33.093 31.823 0.009 0.000 0.995 147 V HN 1.281 nan 8.190 nan 0.000 0.424 148 A N 4.917 127.741 122.820 0.007 0.000 2.910 148 A HA 0.765 5.085 4.320 0.000 0.000 0.316 148 A C 0.056 177.643 177.584 0.005 0.000 1.493 148 A CA -0.163 51.878 52.037 0.006 0.000 1.150 148 A CB -0.315 18.688 19.000 0.005 0.000 1.159 148 A HN 1.014 nan 8.150 nan 0.000 0.526 149 E N 0.000 120.203 120.200 0.005 0.000 2.725 149 E HA 0.000 4.350 4.350 0.000 0.000 0.291 149 E CA 0.000 56.402 56.400 0.004 0.000 0.976 149 E CB 0.000 29.702 29.700 0.004 0.000 0.812 149 E HN 0.000 nan 8.360 nan 0.000 0.440