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 1vgz_1_A DATA FIRST_RESID 1 DATA SEQUENCE LKRKNIALIP AAXXXXXXXX XXXKQYVEIG SKTVLEHVLG IFERHEAVDL DATA SEQUENCE TVVVVSPEDT FADKVQTAFP QVRVWKNGGQ TRAETVRNGV AKLLETGLAA DATA SEQUENCE ETDNILVHDA ARCCLPSEAL ARLIEQAGNA AEGGILAVPV ADTLKRAESG DATA SEQUENCE QISATVDRSG LWQAQTPQLF QAGLLHRALA AEXXXXITDE ASAVEKLGVR DATA SEQUENCE PLLIQGDARN LKLTQPQDAY IVRLLLD 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.873 176.870 0.006 0.000 1.165 1 L CA 0.000 54.843 54.840 0.006 0.000 0.813 1 L CB 0.000 42.062 42.059 0.006 0.000 0.961 2 K N 2.492 122.896 120.400 0.005 0.000 2.090 2 K HA 0.510 4.808 4.320 -0.036 0.000 0.249 2 K C -0.308 176.296 176.600 0.007 0.000 0.995 2 K CA -0.760 55.530 56.287 0.005 0.000 0.914 2 K CB 1.269 33.771 32.500 0.004 0.000 1.057 2 K HN 0.439 nan 8.250 nan 0.000 0.462 3 R N 1.062 121.566 120.500 0.007 0.000 2.442 3 R HA 0.071 4.389 4.340 -0.036 0.000 0.291 3 R C 0.084 176.389 176.300 0.008 0.000 1.069 3 R CA 0.248 56.353 56.100 0.009 0.000 1.022 3 R CB 0.586 30.891 30.300 0.009 0.000 0.976 3 R HN 0.511 nan 8.270 nan 0.000 0.443 4 K N 1.832 122.237 120.400 0.008 0.000 2.155 4 K HA 0.232 4.530 4.320 -0.036 0.000 0.237 4 K C -0.147 176.455 176.600 0.003 0.000 1.040 4 K CA -0.640 55.651 56.287 0.006 0.000 0.912 4 K CB 0.558 33.062 32.500 0.005 0.000 1.137 4 K HN 0.414 nan 8.250 nan 0.000 0.498 5 N N 1.431 120.130 118.700 -0.002 0.000 2.675 5 N HA 0.254 4.972 4.740 -0.036 0.000 0.254 5 N C -1.323 174.162 175.510 -0.041 0.000 1.224 5 N CA -0.261 52.783 53.050 -0.010 0.000 0.777 5 N CB 0.746 39.243 38.487 0.017 0.000 1.256 5 N HN 0.403 nan 8.380 nan 0.000 0.531 6 I N 1.412 121.944 120.570 -0.064 0.000 2.291 6 I HA 0.286 4.435 4.170 -0.036 0.000 0.292 6 I C 0.871 176.867 176.117 -0.201 0.000 1.064 6 I CA -0.594 60.639 61.300 -0.112 0.000 1.269 6 I CB 0.847 38.803 38.000 -0.073 0.000 1.418 6 I HN 0.283 nan 8.210 nan 0.000 0.485 7 A N 7.376 129.990 122.820 -0.343 0.000 2.492 7 A HA 0.426 4.724 4.320 -0.036 0.000 0.254 7 A C -0.603 176.720 177.584 -0.435 0.000 1.091 7 A CA -0.098 51.570 52.037 -0.615 0.000 0.768 7 A CB 0.284 18.514 19.000 -1.283 0.000 1.028 7 A HN 0.621 nan 8.150 nan 0.000 0.498 8 L N 3.807 124.838 121.223 -0.321 0.000 2.349 8 L HA 0.709 5.028 4.340 -0.036 0.000 0.278 8 L C -1.167 175.621 176.870 -0.137 0.000 0.996 8 L CA -0.314 54.403 54.840 -0.206 0.000 0.825 8 L CB 1.359 43.348 42.059 -0.116 0.000 1.243 8 L HN 0.529 nan 8.230 nan 0.000 0.412 9 I N 7.986 128.485 120.570 -0.118 0.000 2.390 9 I HA 0.440 4.589 4.170 -0.036 0.000 0.283 9 I C -2.167 173.938 176.117 -0.021 0.000 1.016 9 I CA -1.700 59.585 61.300 -0.025 0.000 1.151 9 I CB 1.699 39.701 38.000 0.004 0.000 1.293 9 I HN 0.494 nan 8.210 nan 0.000 0.458 10 P HA 0.334 nan 4.420 nan 0.000 0.287 10 P C -0.654 176.647 177.300 0.003 0.000 1.307 10 P CA -0.373 62.730 63.100 0.004 0.000 0.777 10 P CB 1.285 32.991 31.700 0.010 0.000 0.883 11 A N 2.909 125.731 122.820 0.003 0.000 3.365 11 A HA 0.631 4.929 4.320 -0.036 0.000 0.258 11 A C 0.266 177.847 177.584 -0.005 0.000 0.964 11 A CA -0.404 51.626 52.037 -0.012 0.000 0.988 11 A CB 0.005 19.004 19.000 -0.002 0.000 1.193 11 A HN 0.523 nan 8.150 nan 0.000 0.508 25 Q N 2.815 122.497 119.800 -0.196 0.000 2.444 25 Q HA -0.004 4.314 4.340 -0.036 0.000 0.206 25 Q C -0.134 175.886 176.000 0.033 0.000 0.948 25 Q CA 0.741 56.467 55.803 -0.128 0.000 0.946 25 Q CB 0.082 28.691 28.738 -0.215 0.000 1.027 25 Q HN 0.638 nan 8.270 nan 0.000 0.513 26 Y N 0.486 120.813 120.300 0.045 0.000 2.458 26 Y HA 0.255 4.783 4.550 -0.038 0.000 0.256 26 Y C 0.721 176.649 175.900 0.046 0.000 1.159 26 Y CA -1.558 56.569 58.100 0.045 0.000 1.261 26 Y CB 0.275 38.757 38.460 0.037 0.000 1.119 26 Y HN -0.152 nan 8.280 nan 0.000 0.524 27 V N 2.624 122.642 119.914 0.173 0.000 2.584 27 V HA -0.130 3.969 4.120 -0.036 0.000 0.303 27 V C 0.528 176.696 176.094 0.123 0.000 1.035 27 V CA -0.014 62.358 62.300 0.121 0.000 1.172 27 V CB 0.348 32.221 31.823 0.083 0.000 0.896 27 V HN 0.275 nan 8.190 nan 0.000 0.486 28 E N 6.362 126.620 120.200 0.097 0.000 2.180 28 E HA 0.518 4.847 4.350 -0.036 0.000 0.283 28 E C -0.872 175.779 176.600 0.085 0.000 1.061 28 E CA 0.070 56.523 56.400 0.088 0.000 0.861 28 E CB 0.552 30.288 29.700 0.061 0.000 1.056 28 E HN 0.559 nan 8.360 nan 0.000 0.407 29 I N 4.867 125.508 120.570 0.118 0.000 2.571 29 I HA 0.516 4.665 4.170 -0.036 0.000 0.289 29 I C 0.840 177.067 176.117 0.184 0.000 1.115 29 I CA -0.106 61.258 61.300 0.106 0.000 1.045 29 I CB 1.946 39.989 38.000 0.071 0.000 1.238 29 I HN 0.824 nan 8.210 nan 0.000 0.424 30 G N 4.705 113.578 108.800 0.121 0.000 4.951 30 G HA2 -0.342 3.596 3.960 -0.036 0.000 0.295 30 G HA3 -0.342 3.596 3.960 -0.036 0.000 0.295 30 G C 0.558 175.515 174.900 0.094 0.000 1.540 30 G CA 0.703 45.891 45.100 0.147 0.000 1.044 30 G HN 1.006 nan 8.290 nan 0.000 0.731 31 S N -1.021 114.729 115.700 0.085 0.000 2.348 31 S HA 0.333 4.782 4.470 -0.036 0.000 0.276 31 S C 0.290 174.882 174.600 -0.014 0.000 1.027 31 S CA 0.871 59.082 58.200 0.020 0.000 1.386 31 S CB 0.670 63.870 63.200 -0.000 0.000 1.122 31 S HN 0.987 nan 8.310 nan 0.000 0.573 32 K N 2.169 122.535 120.400 -0.056 0.000 2.306 32 K HA 0.699 4.997 4.320 -0.036 0.000 0.236 32 K C -0.173 176.432 176.600 0.008 0.000 1.013 32 K CA -0.570 55.662 56.287 -0.092 0.000 0.857 32 K CB 0.973 33.323 32.500 -0.250 0.000 1.214 32 K HN 0.189 nan 8.250 nan 0.000 0.449 33 T N -2.536 112.052 114.554 0.056 0.000 2.788 33 T HA 0.080 4.408 4.350 -0.036 0.000 0.280 33 T C 1.474 176.297 174.700 0.205 0.000 0.984 33 T CA -0.774 61.413 62.100 0.144 0.000 0.972 33 T CB 0.685 69.657 68.868 0.174 0.000 1.039 33 T HN 0.218 nan 8.240 nan 0.000 0.530 34 V N 1.183 121.225 119.914 0.213 0.000 2.252 34 V HA -0.153 3.945 4.120 -0.036 0.000 0.249 34 V C 2.613 178.814 176.094 0.179 0.000 1.056 34 V CA 2.065 64.482 62.300 0.196 0.000 1.022 34 V CB -1.230 30.664 31.823 0.118 0.000 0.641 34 V HN 0.800 nan 8.190 nan 0.000 0.445 35 L N 0.550 121.870 121.223 0.162 0.000 2.012 35 L HA -0.207 4.111 4.340 -0.036 0.000 0.210 35 L C 2.534 179.455 176.870 0.086 0.000 1.073 35 L CA 2.018 56.934 54.840 0.127 0.000 0.748 35 L CB -0.921 41.239 42.059 0.169 0.000 0.891 35 L HN 0.452 nan 8.230 nan 0.000 0.431 36 E N -1.591 118.682 120.200 0.121 0.000 2.118 36 E HA -0.258 4.070 4.350 -0.036 0.000 0.195 36 E C 2.023 178.668 176.600 0.075 0.000 0.992 36 E CA 1.293 57.779 56.400 0.143 0.000 0.804 36 E CB -0.384 29.409 29.700 0.155 0.000 0.741 36 E HN 0.651 nan 8.360 nan 0.000 0.458 37 H N 0.051 119.163 119.070 0.069 0.000 2.462 37 H HA -0.031 4.508 4.556 -0.028 0.000 0.292 37 H C 2.255 177.549 175.328 -0.056 0.000 1.049 37 H CA 0.906 56.968 56.048 0.024 0.000 1.334 37 H CB 0.246 30.018 29.762 0.018 0.000 1.404 37 H HN 0.038 nan 8.280 nan 0.000 0.544 38 V N 1.107 121.049 119.914 0.047 0.000 2.255 38 V HA -0.202 3.897 4.120 -0.036 0.000 0.243 38 V C 2.814 178.802 176.094 -0.177 0.000 1.038 38 V CA 1.056 63.306 62.300 -0.083 0.000 1.008 38 V CB -0.666 31.171 31.823 0.025 0.000 0.645 38 V HN 0.235 nan 8.190 nan 0.000 0.449 39 L N 0.769 121.875 121.223 -0.195 0.000 2.043 39 L HA -0.168 4.150 4.340 -0.036 0.000 0.212 39 L C 2.704 179.348 176.870 -0.376 0.000 1.075 39 L CA 1.931 56.532 54.840 -0.399 0.000 0.752 39 L CB -1.385 40.095 42.059 -0.965 0.000 0.891 39 L HN 0.512 nan 8.230 nan 0.000 0.432 40 G N 0.497 109.160 108.800 -0.229 0.000 2.469 40 G HA2 -0.266 3.672 3.960 -0.036 0.000 0.220 40 G HA3 -0.266 3.672 3.960 -0.036 0.000 0.220 40 G C 1.551 176.433 174.900 -0.030 0.000 1.136 40 G CA 1.046 46.171 45.100 0.042 0.000 0.759 40 G HN 0.346 nan 8.290 nan 0.000 0.562 41 I N -0.457 120.007 120.570 -0.176 0.000 2.179 41 I HA -0.109 4.039 4.170 -0.036 0.000 0.242 41 I C 2.430 178.381 176.117 -0.277 0.000 1.088 41 I CA 0.924 62.044 61.300 -0.300 0.000 1.357 41 I CB -0.307 37.352 38.000 -0.569 0.000 1.051 41 I HN 0.047 nan 8.210 nan 0.000 0.409 42 F N 0.949 120.826 119.950 -0.121 0.000 2.163 42 F HA -0.103 4.405 4.527 -0.031 0.000 0.297 42 F C 2.555 178.346 175.800 -0.014 0.000 1.094 42 F CA 1.015 58.961 58.000 -0.091 0.000 1.290 42 F CB -0.578 38.327 39.000 -0.158 0.000 1.017 42 F HN 0.003 nan 8.300 nan 0.000 0.483 43 E N 0.355 120.640 120.200 0.140 0.000 2.418 43 E HA -0.122 4.206 4.350 -0.036 0.000 0.197 43 E C 1.963 178.640 176.600 0.129 0.000 1.026 43 E CA 0.524 56.999 56.400 0.126 0.000 0.862 43 E CB -0.221 29.564 29.700 0.143 0.000 0.799 43 E HN 0.529 nan 8.360 nan 0.000 0.518 44 R N -0.618 119.952 120.500 0.117 0.000 2.334 44 R HA 0.082 4.401 4.340 -0.036 0.000 0.212 44 R C 0.683 177.047 176.300 0.107 0.000 0.897 44 R CA -0.103 56.055 56.100 0.097 0.000 1.056 44 R CB -0.278 30.070 30.300 0.079 0.000 1.046 44 R HN -0.076 nan 8.270 nan 0.000 0.513 45 H N 1.144 120.230 119.070 0.027 0.000 2.690 45 H HA 0.137 4.672 4.556 -0.036 0.000 0.314 45 H C 0.322 175.670 175.328 0.034 0.000 1.069 45 H CA -0.090 55.973 56.048 0.025 0.000 1.436 45 H CB 1.345 31.129 29.762 0.037 0.000 1.462 45 H HN 0.108 nan 8.280 nan 0.000 0.511 46 E N 3.646 123.601 120.200 -0.408 0.000 2.021 46 E HA -0.204 4.124 4.350 -0.036 0.000 0.200 46 E C 2.091 178.556 176.600 -0.225 0.000 1.015 46 E CA 2.076 58.309 56.400 -0.279 0.000 0.824 46 E CB -0.487 29.050 29.700 -0.271 0.000 0.762 46 E HN 0.784 nan 8.360 nan 0.000 0.454 47 A N 0.809 123.418 122.820 -0.351 0.000 2.084 47 A HA -0.102 4.196 4.320 -0.036 0.000 0.221 47 A C 0.982 178.608 177.584 0.070 0.000 1.161 47 A CA 0.768 52.761 52.037 -0.074 0.000 0.653 47 A CB -0.386 18.628 19.000 0.024 0.000 0.802 47 A HN 0.091 nan 8.150 nan 0.000 0.457 48 V N 1.583 121.597 119.914 0.167 0.000 2.427 48 V HA 0.078 4.176 4.120 -0.036 0.000 0.268 48 V C 0.314 176.446 176.094 0.063 0.000 1.046 48 V CA -0.159 62.228 62.300 0.145 0.000 0.970 48 V CB 1.051 33.017 31.823 0.238 0.000 1.001 48 V HN 0.413 nan 8.190 nan 0.000 0.476 49 D N 3.272 123.688 120.400 0.026 0.000 2.289 49 D HA 0.154 4.772 4.640 -0.036 0.000 0.207 49 D C 0.153 176.454 176.300 0.002 0.000 0.966 49 D CA 0.821 54.828 54.000 0.012 0.000 0.868 49 D CB 0.920 41.724 40.800 0.006 0.000 0.943 49 D HN 0.376 nan 8.370 nan 0.000 0.514 50 L N -0.821 120.389 121.223 -0.022 0.000 2.724 50 L HA 0.327 4.646 4.340 -0.036 0.000 0.258 50 L C -1.757 175.047 176.870 -0.111 0.000 0.967 50 L CA -0.178 54.634 54.840 -0.046 0.000 0.891 50 L CB 2.384 44.419 42.059 -0.039 0.000 1.456 50 L HN -0.327 nan 8.230 nan 0.000 0.416 51 T N 2.732 117.205 114.554 -0.134 0.000 2.937 51 T HA 0.743 5.072 4.350 -0.036 0.000 0.297 51 T C -1.171 173.374 174.700 -0.259 0.000 0.991 51 T CA -0.392 61.578 62.100 -0.217 0.000 0.990 51 T CB 1.573 70.344 68.868 -0.163 0.000 0.991 51 T HN 0.438 nan 8.240 nan 0.000 0.440 52 V N 3.124 122.831 119.914 -0.345 0.000 2.815 52 V HA 0.775 4.874 4.120 -0.036 0.000 0.314 52 V C -0.561 175.310 176.094 -0.373 0.000 1.064 52 V CA -0.825 61.182 62.300 -0.488 0.000 0.952 52 V CB 2.190 33.577 31.823 -0.725 0.000 1.020 52 V HN 0.699 nan 8.190 nan 0.000 0.439 53 V N 3.212 122.915 119.914 -0.351 0.000 2.524 53 V HA 0.371 4.470 4.120 -0.036 0.000 0.297 53 V C -0.483 175.534 176.094 -0.128 0.000 1.035 53 V CA -0.596 61.595 62.300 -0.183 0.000 0.867 53 V CB 1.814 33.579 31.823 -0.097 0.000 1.004 53 V HN 0.593 nan 8.190 nan 0.000 0.426 54 V N 5.940 125.820 119.914 -0.057 0.000 2.368 54 V HA 0.472 4.571 4.120 -0.036 0.000 0.266 54 V C 0.303 176.431 176.094 0.057 0.000 1.045 54 V CA -0.351 61.972 62.300 0.039 0.000 0.899 54 V CB 1.323 33.193 31.823 0.079 0.000 1.006 54 V HN 0.760 nan 8.190 nan 0.000 0.470 55 V N 2.428 122.393 119.914 0.085 0.000 2.975 55 V HA 0.711 4.810 4.120 -0.036 0.000 0.318 55 V C 0.320 176.469 176.094 0.091 0.000 1.077 55 V CA -0.489 61.864 62.300 0.089 0.000 1.000 55 V CB 1.982 33.874 31.823 0.115 0.000 1.066 55 V HN 0.640 nan 8.190 nan 0.000 0.452 56 S N 3.121 118.870 115.700 0.081 0.000 2.585 56 S HA 0.307 4.755 4.470 -0.036 0.000 0.273 56 S C -1.415 173.230 174.600 0.075 0.000 1.339 56 S CA -0.251 57.992 58.200 0.071 0.000 1.028 56 S CB 1.026 64.260 63.200 0.058 0.000 0.906 56 S HN 0.887 nan 8.310 nan 0.000 0.528 57 P HA -0.208 nan 4.420 nan 0.000 0.216 57 P C 0.123 177.457 177.300 0.056 0.000 1.167 57 P CA 1.651 64.785 63.100 0.058 0.000 0.933 57 P CB -0.153 31.573 31.700 0.044 0.000 0.793 58 E N -0.114 120.117 120.200 0.052 0.000 2.364 58 E HA 0.184 4.512 4.350 -0.036 0.000 0.270 58 E C -0.101 176.535 176.600 0.061 0.000 1.398 58 E CA -0.410 56.019 56.400 0.050 0.000 1.721 58 E CB -1.158 28.566 29.700 0.040 0.000 1.525 58 E HN 0.189 nan 8.360 nan 0.000 0.446 59 D N 0.784 121.230 120.400 0.075 0.000 2.325 59 D HA -0.005 4.614 4.640 -0.036 0.000 0.251 59 D C 0.470 176.813 176.300 0.071 0.000 1.196 59 D CA 0.134 54.194 54.000 0.099 0.000 0.866 59 D CB 1.489 42.370 40.800 0.136 0.000 1.101 59 D HN 0.160 nan 8.370 nan 0.000 0.476 60 T N 1.910 116.498 114.554 0.057 0.000 2.857 60 T HA -0.120 4.209 4.350 -0.036 0.000 0.266 60 T C 1.580 176.260 174.700 -0.033 0.000 1.048 60 T CA 1.565 63.674 62.100 0.016 0.000 1.139 60 T CB -0.305 68.571 68.868 0.013 0.000 0.874 60 T HN 0.429 nan 8.240 nan 0.000 0.455 61 F N -0.108 119.783 119.950 -0.099 0.000 2.693 61 F HA 0.797 5.302 4.527 -0.036 0.000 0.303 61 F C 2.305 177.997 175.800 -0.179 0.000 1.097 61 F CA 0.358 58.211 58.000 -0.245 0.000 1.330 61 F CB -1.087 37.537 39.000 -0.626 0.000 1.067 61 F HN 0.511 nan 8.300 nan 0.000 0.565 62 A N -0.007 122.799 122.820 -0.023 0.000 1.930 62 A HA -0.062 4.237 4.320 -0.036 0.000 0.215 62 A C 1.919 179.524 177.584 0.036 0.000 1.176 62 A CA 1.359 53.426 52.037 0.050 0.000 0.632 62 A CB -0.834 18.230 19.000 0.106 0.000 0.819 62 A HN 0.506 nan 8.150 nan 0.000 0.445 63 D N 0.471 120.884 120.400 0.022 0.000 2.133 63 D HA -0.190 4.429 4.640 -0.036 0.000 0.195 63 D C 1.500 177.810 176.300 0.016 0.000 0.997 63 D CA 1.667 55.682 54.000 0.025 0.000 0.840 63 D CB -0.190 40.620 40.800 0.017 0.000 0.947 63 D HN 0.357 nan 8.370 nan 0.000 0.452 64 K N 0.511 120.906 120.400 -0.008 0.000 2.366 64 K HA -0.005 4.293 4.320 -0.036 0.000 0.198 64 K C 2.097 178.706 176.600 0.014 0.000 1.044 64 K CA 0.055 56.336 56.287 -0.011 0.000 0.973 64 K CB -0.074 32.403 32.500 -0.038 0.000 0.767 64 K HN 0.047 nan 8.250 nan 0.000 0.475 65 V N 0.515 120.455 119.914 0.044 0.000 2.453 65 V HA -0.210 3.889 4.120 -0.036 0.000 0.247 65 V C 2.338 178.533 176.094 0.168 0.000 1.048 65 V CA 1.484 63.859 62.300 0.125 0.000 1.049 65 V CB -0.502 31.403 31.823 0.138 0.000 0.672 65 V HN 0.238 nan 8.190 nan 0.000 0.457 66 Q N 1.196 121.061 119.800 0.108 0.000 2.135 66 Q HA -0.190 4.128 4.340 -0.036 0.000 0.204 66 Q C 2.106 178.151 176.000 0.075 0.000 0.981 66 Q CA 2.530 58.395 55.803 0.103 0.000 0.856 66 Q CB -0.825 27.958 28.738 0.075 0.000 0.902 66 Q HN 0.660 nan 8.270 nan 0.000 0.425 67 T N -0.544 114.030 114.554 0.033 0.000 3.007 67 T HA 0.047 4.376 4.350 -0.036 0.000 0.270 67 T C 1.426 176.088 174.700 -0.064 0.000 1.107 67 T CA 0.937 63.032 62.100 -0.009 0.000 1.118 67 T CB -0.167 68.691 68.868 -0.017 0.000 0.889 67 T HN 0.398 nan 8.240 nan 0.000 0.506 68 A N 0.268 123.025 122.820 -0.104 0.000 2.169 68 A HA 0.465 4.764 4.320 -0.036 0.000 0.210 68 A C 0.486 177.696 177.584 -0.623 0.000 1.168 68 A CA -0.026 51.798 52.037 -0.356 0.000 0.813 68 A CB 0.111 18.859 19.000 -0.421 0.000 0.861 68 A HN 0.467 nan 8.150 nan 0.000 0.481 69 F N -0.031 119.916 119.950 -0.004 0.000 2.769 69 F HA 0.309 4.813 4.527 -0.039 0.000 0.358 69 F C -1.832 173.969 175.800 0.002 0.000 1.285 69 F CA -1.753 56.247 58.000 0.000 0.000 1.199 69 F CB 1.670 40.672 39.000 0.002 0.000 1.558 69 F HN 0.021 nan 8.300 nan 0.000 0.583 70 P HA -0.212 nan 4.420 nan 0.000 0.215 70 P C 1.514 178.868 177.300 0.089 0.000 1.153 70 P CA 1.439 64.587 63.100 0.079 0.000 0.853 70 P CB 0.475 32.199 31.700 0.040 0.000 0.788 71 Q N -0.121 119.738 119.800 0.099 0.000 2.084 71 Q HA -0.043 4.275 4.340 -0.036 0.000 0.202 71 Q C 0.692 176.730 176.000 0.064 0.000 0.978 71 Q CA 0.682 56.532 55.803 0.079 0.000 0.844 71 Q CB -0.698 28.087 28.738 0.079 0.000 0.898 71 Q HN 0.040 nan 8.270 nan 0.000 0.426 72 V N 1.751 121.716 119.914 0.084 0.000 2.872 72 V HA -0.024 4.075 4.120 -0.036 0.000 0.307 72 V C 0.158 176.241 176.094 -0.019 0.000 1.072 72 V CA 0.525 62.827 62.300 0.004 0.000 1.148 72 V CB 0.844 32.662 31.823 -0.008 0.000 0.954 72 V HN 0.283 nan 8.190 nan 0.000 0.490 73 R N 2.808 123.228 120.500 -0.134 0.000 2.437 73 R HA 0.602 4.921 4.340 -0.036 0.000 0.310 73 R C -1.462 174.658 176.300 -0.300 0.000 0.955 73 R CA -0.743 55.261 56.100 -0.160 0.000 0.851 73 R CB 1.849 32.056 30.300 -0.155 0.000 1.161 73 R HN 0.458 nan 8.270 nan 0.000 0.446 74 V N 3.937 123.797 119.914 -0.089 0.000 2.288 74 V HA 0.223 4.322 4.120 -0.036 0.000 0.266 74 V C -0.641 175.549 176.094 0.159 0.000 1.048 74 V CA -0.737 61.550 62.300 -0.022 0.000 0.842 74 V CB 0.194 32.050 31.823 0.055 0.000 1.064 74 V HN 0.609 nan 8.190 nan 0.000 0.472 75 W N 3.274 124.591 121.300 0.028 0.000 2.331 75 W HA 0.447 5.087 4.660 -0.034 0.000 0.306 75 W C 0.684 177.220 176.519 0.028 0.000 1.162 75 W CA -1.716 55.643 57.345 0.024 0.000 1.232 75 W CB 0.569 30.039 29.460 0.017 0.000 1.235 75 W HN 0.567 nan 8.180 nan 0.000 0.479 76 K N 2.866 123.408 120.400 0.236 0.000 3.277 76 K HA 0.047 4.346 4.320 -0.036 0.000 0.280 76 K C 0.170 176.842 176.600 0.121 0.000 1.182 76 K CA -0.027 56.348 56.287 0.147 0.000 1.219 76 K CB -1.435 31.129 32.500 0.107 0.000 1.373 76 K HN 0.579 nan 8.250 nan 0.000 0.392 77 N N -0.042 118.746 118.700 0.146 0.000 2.723 77 N HA 0.187 4.906 4.740 -0.036 0.000 0.290 77 N C 0.096 175.668 175.510 0.104 0.000 1.882 77 N CA -0.465 52.647 53.050 0.104 0.000 0.851 77 N CB 1.358 39.894 38.487 0.081 0.000 1.234 77 N HN 0.209 nan 8.380 nan 0.000 0.491 78 G N -0.403 108.449 108.800 0.087 0.000 2.528 78 G HA2 0.595 4.533 3.960 -0.036 0.000 0.289 78 G HA3 0.595 4.533 3.960 -0.036 0.000 0.289 78 G C 0.297 175.229 174.900 0.053 0.000 1.192 78 G CA -0.466 44.678 45.100 0.072 0.000 0.921 78 G HN 0.330 nan 8.290 nan 0.000 0.512 79 G N -1.487 107.339 108.800 0.044 0.000 2.606 79 G HA2 0.405 4.344 3.960 -0.036 0.000 0.262 79 G HA3 0.405 4.344 3.960 -0.036 0.000 0.262 79 G C 0.425 175.341 174.900 0.026 0.000 1.394 79 G CA -0.203 44.916 45.100 0.033 0.000 1.044 79 G HN 0.471 nan 8.290 nan 0.000 0.553 80 Q N -1.118 118.693 119.800 0.019 0.000 2.402 80 Q HA 0.198 4.516 4.340 -0.036 0.000 0.206 80 Q C 0.739 176.745 176.000 0.010 0.000 0.919 80 Q CA 0.627 56.439 55.803 0.015 0.000 0.923 80 Q CB 0.772 29.517 28.738 0.012 0.000 1.048 80 Q HN 0.617 nan 8.270 nan 0.000 0.515 81 T N -3.916 110.644 114.554 0.010 0.000 2.906 81 T HA 0.442 4.771 4.350 -0.036 0.000 0.295 81 T C 0.383 175.088 174.700 0.008 0.000 1.061 81 T CA -0.977 61.126 62.100 0.006 0.000 1.000 81 T CB 2.285 71.155 68.868 0.003 0.000 1.103 81 T HN 0.011 nan 8.240 nan 0.000 0.486 82 R N 1.271 121.773 120.500 0.004 0.000 2.122 82 R HA -0.200 4.119 4.340 -0.036 0.000 0.236 82 R C 2.504 178.809 176.300 0.009 0.000 1.129 82 R CA 2.436 58.539 56.100 0.005 0.000 0.925 82 R CB -1.146 29.154 30.300 -0.001 0.000 0.850 82 R HN 0.849 nan 8.270 nan 0.000 0.431 83 A N 0.695 123.517 122.820 0.004 0.000 1.884 83 A HA -0.327 3.972 4.320 -0.036 0.000 0.219 83 A C 2.131 179.719 177.584 0.008 0.000 1.197 83 A CA 2.102 54.140 52.037 0.003 0.000 0.637 83 A CB -0.980 18.017 19.000 -0.006 0.000 0.827 83 A HN 0.721 nan 8.150 nan 0.000 0.450 84 E N -1.300 118.906 120.200 0.009 0.000 2.033 84 E HA -0.250 4.078 4.350 -0.036 0.000 0.199 84 E C 2.296 178.915 176.600 0.031 0.000 1.011 84 E CA 2.189 58.599 56.400 0.016 0.000 0.815 84 E CB -0.502 29.207 29.700 0.015 0.000 0.755 84 E HN 0.633 nan 8.360 nan 0.000 0.451 85 T N 0.465 115.039 114.554 0.034 0.000 2.759 85 T HA -0.136 4.192 4.350 -0.036 0.000 0.269 85 T C 2.001 176.736 174.700 0.058 0.000 1.042 85 T CA 1.795 63.925 62.100 0.050 0.000 1.140 85 T CB -0.606 68.289 68.868 0.045 0.000 0.864 85 T HN 0.054 nan 8.240 nan 0.000 0.455 86 V N 1.151 121.091 119.914 0.044 0.000 2.343 86 V HA -0.214 3.884 4.120 -0.036 0.000 0.247 86 V C 2.783 178.919 176.094 0.070 0.000 1.051 86 V CA 2.356 64.686 62.300 0.049 0.000 1.036 86 V CB -0.540 31.305 31.823 0.037 0.000 0.654 86 V HN 0.738 nan 8.190 nan 0.000 0.451 87 R N 0.592 121.127 120.500 0.058 0.000 2.094 87 R HA -0.227 4.091 4.340 -0.036 0.000 0.239 87 R C 2.138 178.504 176.300 0.110 0.000 1.137 87 R CA 2.464 58.606 56.100 0.070 0.000 0.943 87 R CB -0.512 29.804 30.300 0.027 0.000 0.850 87 R HN 0.508 nan 8.270 nan 0.000 0.433 88 N N -0.085 118.672 118.700 0.096 0.000 2.036 88 N HA -0.134 4.585 4.740 -0.036 0.000 0.195 88 N C 1.761 177.367 175.510 0.160 0.000 1.037 88 N CA 1.780 54.896 53.050 0.111 0.000 0.855 88 N CB -0.962 37.584 38.487 0.100 0.000 1.033 88 N HN 0.501 nan 8.380 nan 0.000 0.423 89 G N 0.583 109.492 108.800 0.182 0.000 2.446 89 G HA2 -0.200 3.738 3.960 -0.036 0.000 0.217 89 G HA3 -0.200 3.738 3.960 -0.036 0.000 0.217 89 G C 1.713 176.758 174.900 0.243 0.000 1.168 89 G CA 0.852 46.107 45.100 0.259 0.000 0.771 89 G HN 0.238 nan 8.290 nan 0.000 0.551 90 V N 1.281 121.294 119.914 0.165 0.000 2.515 90 V HA -0.056 4.042 4.120 -0.036 0.000 0.250 90 V C 3.244 179.411 176.094 0.121 0.000 1.058 90 V CA 1.870 64.258 62.300 0.147 0.000 1.064 90 V CB -0.433 31.480 31.823 0.150 0.000 0.675 90 V HN 0.482 nan 8.190 nan 0.000 0.461 91 A N -0.491 122.412 122.820 0.137 0.000 1.969 91 A HA -0.206 4.092 4.320 -0.036 0.000 0.218 91 A C 2.249 179.830 177.584 -0.005 0.000 1.169 91 A CA 1.901 53.961 52.037 0.038 0.000 0.635 91 A CB -0.327 18.754 19.000 0.135 0.000 0.810 91 A HN 0.505 nan 8.150 nan 0.000 0.445 92 K N -0.754 119.678 120.400 0.053 0.000 2.361 92 K HA 0.246 4.545 4.320 -0.036 0.000 0.196 92 K C 1.511 178.125 176.600 0.022 0.000 1.039 92 K CA 0.256 56.510 56.287 -0.055 0.000 1.001 92 K CB -0.140 32.233 32.500 -0.210 0.000 0.795 92 K HN 0.436 nan 8.250 nan 0.000 0.495 93 L N 0.241 121.581 121.223 0.194 0.000 2.209 93 L HA -0.069 4.249 4.340 -0.036 0.000 0.207 93 L C 1.730 178.646 176.870 0.078 0.000 1.094 93 L CA 0.249 55.224 54.840 0.225 0.000 0.790 93 L CB -0.025 42.157 42.059 0.204 0.000 0.932 93 L HN 0.178 nan 8.230 nan 0.000 0.447 94 L N -0.360 120.868 121.223 0.009 0.000 2.084 94 L HA -0.087 4.232 4.340 -0.036 0.000 0.202 94 L C 2.432 179.264 176.870 -0.064 0.000 1.074 94 L CA 1.519 56.328 54.840 -0.052 0.000 0.757 94 L CB -0.680 41.290 42.059 -0.149 0.000 0.918 94 L HN 0.196 nan 8.230 nan 0.000 0.444 95 E N -0.643 119.506 120.200 -0.084 0.000 2.515 95 E HA -0.127 4.201 4.350 -0.036 0.000 0.201 95 E C 1.048 177.604 176.600 -0.075 0.000 1.071 95 E CA 1.392 57.742 56.400 -0.083 0.000 0.880 95 E CB 0.142 29.788 29.700 -0.090 0.000 0.828 95 E HN 0.632 nan 8.360 nan 0.000 0.540 96 T N -1.698 112.818 114.554 -0.063 0.000 3.040 96 T HA 0.391 4.719 4.350 -0.036 0.000 0.266 96 T C 1.312 175.998 174.700 -0.022 0.000 1.005 96 T CA 0.658 62.719 62.100 -0.064 0.000 0.906 96 T CB 0.253 69.057 68.868 -0.108 0.000 1.082 96 T HN 0.172 nan 8.240 nan 0.000 0.531 97 G N 0.797 109.591 108.800 -0.010 0.000 2.176 97 G HA2 -0.231 3.707 3.960 -0.036 0.000 0.253 97 G HA3 -0.231 3.707 3.960 -0.036 0.000 0.253 97 G C 1.152 176.067 174.900 0.025 0.000 0.979 97 G CA 0.545 45.647 45.100 0.003 0.000 0.641 97 G HN 0.490 nan 8.290 nan 0.000 0.530 98 L N 0.153 121.407 121.223 0.052 0.000 2.141 98 L HA 0.388 4.706 4.340 -0.036 0.000 0.209 98 L C 1.769 178.672 176.870 0.055 0.000 1.094 98 L CA 1.504 56.389 54.840 0.075 0.000 0.763 98 L CB -0.122 42.025 42.059 0.148 0.000 0.908 98 L HN 0.605 nan 8.230 nan 0.000 0.437 99 A N -0.750 122.099 122.820 0.048 0.000 2.356 99 A HA 0.749 5.047 4.320 -0.036 0.000 0.310 99 A C -0.479 177.115 177.584 0.017 0.000 1.075 99 A CA -0.407 51.649 52.037 0.032 0.000 0.746 99 A CB 1.063 20.086 19.000 0.039 0.000 1.221 99 A HN 0.081 nan 8.150 nan 0.000 0.443 100 A N 1.080 123.908 122.820 0.014 0.000 2.286 100 A HA 0.562 4.861 4.320 -0.036 0.000 0.286 100 A C 0.952 178.542 177.584 0.010 0.000 1.097 100 A CA -0.355 51.686 52.037 0.008 0.000 0.821 100 A CB 0.140 19.146 19.000 0.009 0.000 1.076 100 A HN 0.868 nan 8.150 nan 0.000 0.490 101 E N 0.510 120.713 120.200 0.006 0.000 2.169 101 E HA -0.245 4.083 4.350 -0.036 0.000 0.202 101 E C 1.728 178.343 176.600 0.026 0.000 1.016 101 E CA 2.221 58.629 56.400 0.014 0.000 0.817 101 E CB -0.563 29.144 29.700 0.012 0.000 0.736 101 E HN 0.903 nan 8.360 nan 0.000 0.462 102 T N -1.113 113.455 114.554 0.023 0.000 3.129 102 T HA 0.020 4.348 4.350 -0.036 0.000 0.251 102 T C 0.443 175.160 174.700 0.028 0.000 1.117 102 T CA -0.213 61.903 62.100 0.027 0.000 1.034 102 T CB 0.137 69.018 68.868 0.021 0.000 0.968 102 T HN -0.172 nan 8.240 nan 0.000 0.526 103 D N 2.903 123.318 120.400 0.026 0.000 2.345 103 D HA 0.209 4.828 4.640 -0.036 0.000 0.247 103 D C -0.223 176.095 176.300 0.029 0.000 1.108 103 D CA -0.214 53.800 54.000 0.023 0.000 0.894 103 D CB 0.718 41.529 40.800 0.019 0.000 1.203 103 D HN 0.212 nan 8.370 nan 0.000 0.430 104 N N 1.847 120.559 118.700 0.020 0.000 2.475 104 N HA 0.122 4.840 4.740 -0.036 0.000 0.267 104 N C -0.241 175.273 175.510 0.006 0.000 1.169 104 N CA -0.097 52.962 53.050 0.016 0.000 0.947 104 N CB 0.833 39.318 38.487 -0.003 0.000 1.061 104 N HN 0.277 nan 8.380 nan 0.000 0.466 105 I N 3.346 123.931 120.570 0.024 0.000 2.355 105 I HA 0.225 4.373 4.170 -0.036 0.000 0.288 105 I C -0.337 175.772 176.117 -0.014 0.000 0.999 105 I CA -0.745 60.559 61.300 0.007 0.000 1.163 105 I CB 0.851 38.881 38.000 0.050 0.000 1.316 105 I HN 0.177 nan 8.210 nan 0.000 0.454 106 L N 7.602 128.778 121.223 -0.079 0.000 2.287 106 L HA 0.332 4.651 4.340 -0.036 0.000 0.280 106 L C 0.171 176.992 176.870 -0.082 0.000 1.055 106 L CA -0.307 54.481 54.840 -0.086 0.000 0.863 106 L CB 0.918 42.904 42.059 -0.121 0.000 1.245 106 L HN 0.221 nan 8.230 nan 0.000 0.432 107 V N 2.344 122.260 119.914 0.002 0.000 2.555 107 V HA 0.248 4.347 4.120 -0.036 0.000 0.286 107 V C -0.177 175.968 176.094 0.085 0.000 1.044 107 V CA -0.477 61.838 62.300 0.025 0.000 1.026 107 V CB 0.736 32.592 31.823 0.056 0.000 0.981 107 V HN 0.712 nan 8.190 nan 0.000 0.480 108 H N 2.105 121.166 119.070 -0.014 0.000 2.717 108 H HA 0.407 4.940 4.556 -0.038 0.000 0.366 108 H C -0.742 174.619 175.328 0.055 0.000 1.132 108 H CA -0.810 55.279 56.048 0.068 0.000 1.180 108 H CB 1.572 31.470 29.762 0.226 0.000 1.678 108 H HN 0.680 nan 8.280 nan 0.000 0.537 109 D N 3.391 123.587 120.400 -0.340 0.000 2.417 109 D HA 0.073 4.691 4.640 -0.036 0.000 0.250 109 D C 0.948 177.264 176.300 0.026 0.000 1.166 109 D CA 0.671 54.572 54.000 -0.165 0.000 0.881 109 D CB 1.444 42.102 40.800 -0.237 0.000 1.164 109 D HN 0.755 nan 8.370 nan 0.000 0.467 110 A N 3.192 126.042 122.820 0.049 0.000 1.948 110 A HA -0.187 4.111 4.320 -0.036 0.000 0.220 110 A C 1.853 179.479 177.584 0.069 0.000 1.177 110 A CA 2.031 54.112 52.037 0.074 0.000 0.636 110 A CB -0.210 18.792 19.000 0.004 0.000 0.815 110 A HN 0.593 nan 8.150 nan 0.000 0.449 111 A N -1.042 121.792 122.820 0.023 0.000 2.251 111 A HA 0.188 4.487 4.320 -0.036 0.000 0.209 111 A C 1.103 178.706 177.584 0.031 0.000 1.187 111 A CA -0.321 51.728 52.037 0.020 0.000 0.823 111 A CB -0.083 18.911 19.000 -0.009 0.000 0.846 111 A HN 0.421 nan 8.150 nan 0.000 0.486 112 R N 0.668 121.200 120.500 0.053 0.000 3.171 112 R HA 0.152 4.471 4.340 -0.036 0.000 0.241 112 R C 0.037 176.454 176.300 0.196 0.000 1.421 112 R CA -0.049 56.099 56.100 0.079 0.000 1.444 112 R CB -0.296 29.983 30.300 -0.035 0.000 1.247 112 R HN 0.597 nan 8.270 nan 0.000 0.636 113 C N -1.483 117.865 119.300 0.079 0.000 2.480 113 C HA 0.298 4.737 4.460 -0.036 0.000 0.317 113 C C 0.822 175.789 174.990 -0.039 0.000 1.300 113 C CA -0.942 58.094 59.018 0.029 0.000 1.706 113 C CB -1.464 26.294 27.740 0.031 0.000 1.840 113 C HN 0.630 nan 8.230 nan 0.000 0.596 114 C N 1.261 120.546 119.300 -0.025 0.000 3.074 114 C HA 0.373 4.812 4.460 -0.036 0.000 0.224 114 C C -0.076 174.887 174.990 -0.044 0.000 1.988 114 C CA -0.430 58.556 59.018 -0.053 0.000 1.470 114 C CB -1.169 26.542 27.740 -0.048 0.000 2.762 114 C HN 0.680 nan 8.230 nan 0.000 0.502 115 L N 3.488 124.668 121.223 -0.072 0.000 2.283 115 L HA 0.510 4.828 4.340 -0.036 0.000 0.287 115 L C -2.463 174.333 176.870 -0.123 0.000 1.073 115 L CA -1.951 52.839 54.840 -0.084 0.000 0.822 115 L CB -0.119 41.864 42.059 -0.126 0.000 1.186 115 L HN 0.068 nan 8.230 nan 0.000 0.436 116 P HA 0.041 nan 4.420 nan 0.000 0.266 116 P C 0.592 177.835 177.300 -0.094 0.000 1.193 116 P CA 0.162 63.222 63.100 -0.066 0.000 0.770 116 P CB 0.721 32.401 31.700 -0.033 0.000 0.836 117 S N 1.823 117.481 115.700 -0.069 0.000 2.368 117 S HA -0.168 4.281 4.470 -0.036 0.000 0.224 117 S C 2.141 176.731 174.600 -0.016 0.000 1.029 117 S CA 1.696 59.862 58.200 -0.056 0.000 0.988 117 S CB -0.627 62.591 63.200 0.031 0.000 0.838 117 S HN 0.620 nan 8.310 nan 0.000 0.462 118 E N 0.708 120.912 120.200 0.007 0.000 2.204 118 E HA 0.106 4.435 4.350 -0.036 0.000 0.194 118 E C 2.025 178.628 176.600 0.005 0.000 0.989 118 E CA 1.362 57.777 56.400 0.024 0.000 0.824 118 E CB -1.084 28.628 29.700 0.021 0.000 0.756 118 E HN 0.700 nan 8.360 nan 0.000 0.477 119 A N 0.498 123.306 122.820 -0.020 0.000 1.855 119 A HA 0.112 4.411 4.320 -0.036 0.000 0.215 119 A C 2.434 179.995 177.584 -0.038 0.000 1.191 119 A CA 1.755 53.780 52.037 -0.020 0.000 0.613 119 A CB -0.516 18.472 19.000 -0.020 0.000 0.829 119 A HN 0.700 nan 8.150 nan 0.000 0.442 120 L N -0.028 121.133 121.223 -0.103 0.000 2.046 120 L HA -0.065 4.253 4.340 -0.036 0.000 0.208 120 L C 2.556 179.374 176.870 -0.087 0.000 1.077 120 L CA 2.242 56.990 54.840 -0.153 0.000 0.747 120 L CB -1.088 40.741 42.059 -0.383 0.000 0.896 120 L HN 0.366 nan 8.230 nan 0.000 0.432 121 A N 0.013 122.819 122.820 -0.024 0.000 1.859 121 A HA -0.308 3.990 4.320 -0.036 0.000 0.217 121 A C 2.564 180.191 177.584 0.072 0.000 1.198 121 A CA 2.148 54.274 52.037 0.148 0.000 0.629 121 A CB -0.830 18.273 19.000 0.172 0.000 0.830 121 A HN 0.539 nan 8.150 nan 0.000 0.446 122 R N -0.869 119.651 120.500 0.034 0.000 2.103 122 R HA -0.197 4.122 4.340 -0.036 0.000 0.242 122 R C 2.077 178.378 176.300 0.002 0.000 1.142 122 R CA 1.903 58.012 56.100 0.016 0.000 0.960 122 R CB -0.507 29.799 30.300 0.010 0.000 0.858 122 R HN 0.473 nan 8.270 nan 0.000 0.439 123 L N 0.748 121.967 121.223 -0.006 0.000 1.989 123 L HA -0.146 4.172 4.340 -0.036 0.000 0.211 123 L C 2.091 178.948 176.870 -0.021 0.000 1.071 123 L CA 1.805 56.630 54.840 -0.026 0.000 0.749 123 L CB -0.362 41.682 42.059 -0.026 0.000 0.890 123 L HN 0.266 nan 8.230 nan 0.000 0.431 124 I N -0.430 120.147 120.570 0.010 0.000 2.361 124 I HA -0.248 3.900 4.170 -0.036 0.000 0.251 124 I C 2.439 178.566 176.117 0.016 0.000 1.133 124 I CA 1.371 62.685 61.300 0.024 0.000 1.413 124 I CB -0.237 37.810 38.000 0.078 0.000 1.073 124 I HN 0.423 nan 8.210 nan 0.000 0.424 125 E N 0.929 121.142 120.200 0.020 0.000 2.152 125 E HA -0.211 4.117 4.350 -0.036 0.000 0.192 125 E C 1.962 178.560 176.600 -0.004 0.000 0.983 125 E CA 1.546 57.953 56.400 0.012 0.000 0.818 125 E CB 0.001 29.712 29.700 0.018 0.000 0.758 125 E HN 0.521 nan 8.360 nan 0.000 0.467 126 Q N -1.243 118.547 119.800 -0.015 0.000 2.402 126 Q HA 0.345 4.663 4.340 -0.036 0.000 0.231 126 Q C 1.571 177.545 176.000 -0.042 0.000 0.888 126 Q CA 0.649 56.435 55.803 -0.028 0.000 0.938 126 Q CB 0.663 29.380 28.738 -0.035 0.000 1.086 126 Q HN 0.314 nan 8.270 nan 0.000 0.543 127 A N 0.444 123.232 122.820 -0.054 0.000 2.197 127 A HA 0.253 4.551 4.320 -0.036 0.000 0.210 127 A C 2.010 179.559 177.584 -0.059 0.000 1.180 127 A CA 0.683 52.673 52.037 -0.078 0.000 0.846 127 A CB -0.253 18.669 19.000 -0.132 0.000 0.884 127 A HN 0.348 nan 8.150 nan 0.000 0.487 128 G N 0.810 109.588 108.800 -0.036 0.000 2.440 128 G HA2 -0.222 3.716 3.960 -0.036 0.000 0.218 128 G HA3 -0.222 3.716 3.960 -0.036 0.000 0.218 128 G C 0.864 175.757 174.900 -0.011 0.000 1.154 128 G CA 0.970 46.059 45.100 -0.020 0.000 0.767 128 G HN 0.519 nan 8.290 nan 0.000 0.552 129 N N 0.968 119.662 118.700 -0.010 0.000 2.458 129 N HA 0.413 5.132 4.740 -0.036 0.000 0.274 129 N C -0.403 175.104 175.510 -0.004 0.000 1.242 129 N CA 0.154 53.202 53.050 -0.003 0.000 0.904 129 N CB 1.269 39.755 38.487 -0.002 0.000 1.206 129 N HN 0.282 nan 8.380 nan 0.000 0.510 130 A N -0.043 122.773 122.820 -0.008 0.000 2.340 130 A HA 0.684 4.983 4.320 -0.036 0.000 0.297 130 A C 1.116 178.707 177.584 0.011 0.000 1.195 130 A CA -0.564 51.470 52.037 -0.005 0.000 0.769 130 A CB 0.989 19.977 19.000 -0.020 0.000 1.163 130 A HN 0.176 nan 8.150 nan 0.000 0.472 131 A N 2.139 124.972 122.820 0.023 0.000 1.903 131 A HA -0.220 4.078 4.320 -0.036 0.000 0.219 131 A C 1.895 179.524 177.584 0.075 0.000 1.191 131 A CA 2.074 54.136 52.037 0.042 0.000 0.638 131 A CB -0.504 18.516 19.000 0.034 0.000 0.823 131 A HN 0.910 nan 8.150 nan 0.000 0.451 132 E N -0.539 119.704 120.200 0.071 0.000 2.160 132 E HA 0.148 4.477 4.350 -0.036 0.000 0.195 132 E C 1.231 177.959 176.600 0.213 0.000 0.991 132 E CA 1.027 57.496 56.400 0.114 0.000 0.810 132 E CB -0.835 28.906 29.700 0.069 0.000 0.742 132 E HN 1.317 nan 8.360 nan 0.000 0.466 133 G N 0.020 108.867 108.800 0.078 0.000 2.428 133 G HA2 0.233 4.171 3.960 -0.036 0.000 0.202 133 G HA3 0.233 4.171 3.960 -0.036 0.000 0.202 133 G C -0.080 174.682 174.900 -0.230 0.000 1.247 133 G CA -0.039 44.990 45.100 -0.118 0.000 1.020 133 G HN 0.922 nan 8.290 nan 0.000 0.529 134 G N -1.348 107.154 108.800 -0.497 0.000 2.489 134 G HA2 0.794 4.732 3.960 -0.036 0.000 0.291 134 G HA3 0.794 4.732 3.960 -0.036 0.000 0.291 134 G C -1.004 173.678 174.900 -0.363 0.000 1.487 134 G CA 0.335 45.249 45.100 -0.311 0.000 0.795 134 G HN 2.144 nan 8.290 nan 0.000 0.513 135 I N -1.987 118.458 120.570 -0.210 0.000 2.802 135 I HA 0.686 4.835 4.170 -0.036 0.000 0.298 135 I C -0.771 175.291 176.117 -0.091 0.000 1.176 135 I CA -1.353 59.862 61.300 -0.142 0.000 1.025 135 I CB 2.246 40.201 38.000 -0.074 0.000 1.243 135 I HN 0.418 nan 8.210 nan 0.000 0.424 136 L N 4.478 125.674 121.223 -0.044 0.000 2.331 136 L HA 0.789 5.107 4.340 -0.036 0.000 0.278 136 L C 0.284 177.171 176.870 0.028 0.000 1.106 136 L CA -0.091 54.744 54.840 -0.008 0.000 0.824 136 L CB 1.156 43.225 42.059 0.017 0.000 1.142 136 L HN 0.931 nan 8.230 nan 0.000 0.443 137 A N 3.068 125.932 122.820 0.073 0.000 2.612 137 A HA 0.883 5.181 4.320 -0.036 0.000 0.293 137 A C -1.045 176.779 177.584 0.400 0.000 1.075 137 A CA -0.339 51.813 52.037 0.192 0.000 0.680 137 A CB 1.623 20.727 19.000 0.173 0.000 1.279 137 A HN 0.581 nan 8.150 nan 0.000 0.411 138 V N 1.019 121.158 119.914 0.374 0.000 2.680 138 V HA 0.898 4.996 4.120 -0.036 0.000 0.309 138 V C -2.672 173.417 176.094 -0.009 0.000 1.052 138 V CA -2.773 59.673 62.300 0.243 0.000 0.908 138 V CB 2.029 33.897 31.823 0.075 0.000 1.001 138 V HN 0.632 nan 8.190 nan 0.000 0.431 139 P HA 0.145 nan 4.420 nan 0.000 0.268 139 P C -0.236 176.788 177.300 -0.460 0.000 1.205 139 P CA 0.360 62.814 63.100 -1.076 0.000 0.771 139 P CB 1.149 32.126 31.700 -1.205 0.000 0.858 140 V N 3.528 123.225 119.914 -0.360 0.000 2.450 140 V HA 0.030 4.129 4.120 -0.036 0.000 0.281 140 V C 1.792 177.778 176.094 -0.179 0.000 1.019 140 V CA 0.912 63.101 62.300 -0.186 0.000 1.062 140 V CB -0.294 31.457 31.823 -0.120 0.000 0.979 140 V HN 0.733 nan 8.190 nan 0.000 0.477 141 A N 4.504 127.243 122.820 -0.134 0.000 1.844 141 A HA 0.038 4.336 4.320 -0.036 0.000 0.212 141 A C 0.920 178.455 177.584 -0.082 0.000 1.221 141 A CA 0.415 52.385 52.037 -0.111 0.000 0.607 141 A CB -0.240 18.708 19.000 -0.088 0.000 0.878 141 A HN 0.726 nan 8.150 nan 0.000 0.451 142 D N 1.393 121.755 120.400 -0.064 0.000 2.455 142 D HA 0.263 4.882 4.640 -0.036 0.000 0.241 142 D C 0.027 176.301 176.300 -0.043 0.000 1.138 142 D CA 0.479 54.450 54.000 -0.048 0.000 0.877 142 D CB 0.343 41.120 40.800 -0.039 0.000 1.187 142 D HN 0.147 nan 8.370 nan 0.000 0.451 143 T N 2.229 116.761 114.554 -0.035 0.000 2.934 143 T HA 0.080 4.408 4.350 -0.036 0.000 0.306 143 T C 0.567 175.252 174.700 -0.025 0.000 1.042 143 T CA -0.035 62.048 62.100 -0.029 0.000 1.145 143 T CB 0.219 69.073 68.868 -0.024 0.000 0.982 143 T HN 0.084 nan 8.240 nan 0.000 0.544 144 L N 4.030 125.240 121.223 -0.022 0.000 2.309 144 L HA 0.509 4.827 4.340 -0.036 0.000 0.282 144 L C 0.311 177.173 176.870 -0.013 0.000 1.036 144 L CA -0.829 54.001 54.840 -0.017 0.000 0.806 144 L CB 1.048 43.099 42.059 -0.014 0.000 1.220 144 L HN 0.420 nan 8.230 nan 0.000 0.429 145 K N 2.411 122.805 120.400 -0.011 0.000 2.378 145 K HA 0.524 4.822 4.320 -0.036 0.000 0.252 145 K C -0.316 176.280 176.600 -0.007 0.000 0.931 145 K CA -0.695 55.587 56.287 -0.009 0.000 0.794 145 K CB 1.965 34.459 32.500 -0.010 0.000 1.181 145 K HN 0.614 nan 8.250 nan 0.000 0.425 146 R N 1.159 121.655 120.500 -0.005 0.000 2.210 146 R HA 0.590 4.909 4.340 -0.036 0.000 0.338 146 R C 0.262 176.559 176.300 -0.004 0.000 1.062 146 R CA -0.113 55.985 56.100 -0.004 0.000 0.902 146 R CB 0.038 30.336 30.300 -0.003 0.000 1.050 146 R HN 0.771 nan 8.270 nan 0.000 0.461 147 A N 1.137 123.954 122.820 -0.004 0.000 2.313 147 A HA 0.509 4.807 4.320 -0.036 0.000 0.261 147 A C 0.760 178.342 177.584 -0.004 0.000 1.090 147 A CA 0.262 52.297 52.037 -0.005 0.000 0.807 147 A CB 0.725 19.722 19.000 -0.005 0.000 1.055 147 A HN 0.912 nan 8.150 nan 0.000 0.492 148 E N -1.222 118.976 120.200 -0.004 0.000 2.717 148 E HA 0.208 4.537 4.350 -0.036 0.000 0.204 148 E C 0.391 176.989 176.600 -0.003 0.000 0.911 148 E CA 0.682 57.080 56.400 -0.003 0.000 1.370 148 E CB 1.070 30.768 29.700 -0.003 0.000 1.315 148 E HN 0.536 nan 8.360 nan 0.000 0.643 149 S N -1.405 114.293 115.700 -0.004 0.000 2.690 149 S HA 0.404 4.853 4.470 -0.036 0.000 0.227 149 S C 0.133 174.731 174.600 -0.004 0.000 0.750 149 S CA 0.409 58.607 58.200 -0.003 0.000 1.015 149 S CB 0.374 63.572 63.200 -0.003 0.000 1.556 149 S HN 0.503 nan 8.310 nan 0.000 0.487 150 G N 1.153 109.950 108.800 -0.005 0.000 2.229 150 G HA2 -0.117 3.821 3.960 -0.036 0.000 0.189 150 G HA3 -0.117 3.821 3.960 -0.036 0.000 0.189 150 G C -0.270 174.626 174.900 -0.006 0.000 1.000 150 G CA -0.268 44.829 45.100 -0.005 0.000 0.663 150 G HN 0.502 nan 8.290 nan 0.000 0.493 151 Q N -0.416 119.381 119.800 -0.005 0.000 2.433 151 Q HA 0.602 4.921 4.340 -0.036 0.000 0.279 151 Q C -0.269 175.727 176.000 -0.005 0.000 1.105 151 Q CA -1.041 54.758 55.803 -0.005 0.000 0.815 151 Q CB 2.261 30.997 28.738 -0.005 0.000 1.403 151 Q HN 0.294 nan 8.270 nan 0.000 0.435 152 I N 2.121 122.687 120.570 -0.006 0.000 2.406 152 I HA -0.053 4.095 4.170 -0.036 0.000 0.293 152 I C 1.125 177.239 176.117 -0.005 0.000 1.101 152 I CA 0.330 61.627 61.300 -0.006 0.000 1.334 152 I CB 0.435 38.431 38.000 -0.007 0.000 1.421 152 I HN 0.688 nan 8.210 nan 0.000 0.513 153 S N 4.408 120.105 115.700 -0.004 0.000 2.524 153 S HA 0.478 4.926 4.470 -0.036 0.000 0.216 153 S C 0.572 175.169 174.600 -0.004 0.000 0.987 153 S CA 0.007 58.205 58.200 -0.004 0.000 0.909 153 S CB 0.460 63.658 63.200 -0.003 0.000 0.781 153 S HN 0.743 nan 8.310 nan 0.000 0.521 154 A N 0.387 123.205 122.820 -0.004 0.000 2.586 154 A HA 0.573 4.871 4.320 -0.036 0.000 0.296 154 A C -0.648 176.933 177.584 -0.005 0.000 1.040 154 A CA -0.371 51.664 52.037 -0.004 0.000 0.701 154 A CB 0.441 19.440 19.000 -0.003 0.000 1.277 154 A HN 0.153 nan 8.150 nan 0.000 0.413 155 T N 0.987 115.538 114.554 -0.005 0.000 2.767 155 T HA 0.589 4.917 4.350 -0.036 0.000 0.284 155 T C -0.161 174.536 174.700 -0.006 0.000 0.973 155 T CA 0.215 62.311 62.100 -0.007 0.000 0.996 155 T CB 0.228 69.091 68.868 -0.008 0.000 0.927 155 T HN 2.019 nan 8.240 nan 0.000 0.456 156 V N 3.191 123.101 119.914 -0.006 0.000 2.472 156 V HA 0.538 4.637 4.120 -0.036 0.000 0.290 156 V C 0.116 176.207 176.094 -0.006 0.000 1.037 156 V CA -1.055 61.243 62.300 -0.004 0.000 0.908 156 V CB 1.459 33.282 31.823 -0.001 0.000 0.985 156 V HN 0.861 nan 8.190 nan 0.000 0.454 157 D N 4.096 124.494 120.400 -0.003 0.000 2.472 157 D HA 0.049 4.668 4.640 -0.036 0.000 0.248 157 D C 1.337 177.633 176.300 -0.006 0.000 1.174 157 D CA 0.305 54.302 54.000 -0.005 0.000 0.883 157 D CB 0.945 41.745 40.800 -0.000 0.000 1.149 157 D HN 0.851 nan 8.370 nan 0.000 0.488 158 R N 1.840 122.330 120.500 -0.017 0.000 2.317 158 R HA 0.106 4.424 4.340 -0.036 0.000 0.208 158 R C 0.606 176.888 176.300 -0.031 0.000 0.914 158 R CA -0.499 55.585 56.100 -0.027 0.000 1.060 158 R CB 0.033 30.306 30.300 -0.046 0.000 1.015 158 R HN 0.174 nan 8.270 nan 0.000 0.498 159 S N 1.146 116.836 115.700 -0.017 0.000 2.596 159 S HA 0.192 4.641 4.470 -0.036 0.000 0.298 159 S C 1.047 175.655 174.600 0.013 0.000 1.255 159 S CA 1.044 59.238 58.200 -0.009 0.000 1.083 159 S CB 0.042 63.243 63.200 0.002 0.000 0.837 159 S HN 0.746 nan 8.310 nan 0.000 0.499 160 G N 4.044 112.852 108.800 0.014 0.000 2.249 160 G HA2 -0.216 3.722 3.960 -0.036 0.000 0.273 160 G HA3 -0.216 3.722 3.960 -0.036 0.000 0.273 160 G C -0.120 174.866 174.900 0.143 0.000 1.036 160 G CA 0.417 45.571 45.100 0.090 0.000 0.824 160 G HN 0.664 nan 8.290 nan 0.000 0.504 161 L N -1.649 119.592 121.223 0.030 0.000 2.331 161 L HA 0.831 5.149 4.340 -0.036 0.000 0.275 161 L C -0.012 176.839 176.870 -0.032 0.000 1.022 161 L CA -1.173 53.718 54.840 0.086 0.000 0.812 161 L CB 1.319 43.398 42.059 0.033 0.000 1.257 161 L HN 0.158 nan 8.230 nan 0.000 0.435 162 W N 0.498 121.800 121.300 0.003 0.000 2.950 162 W HA 0.474 5.112 4.660 -0.037 0.000 0.340 162 W C -0.714 175.806 176.519 0.001 0.000 1.139 162 W CA -0.410 56.936 57.345 0.002 0.000 1.188 162 W CB 1.531 30.993 29.460 0.003 0.000 1.426 162 W HN 0.293 nan 8.180 nan 0.000 0.531 163 Q N 2.093 122.022 119.800 0.215 0.000 2.331 163 Q HA 0.609 4.927 4.340 -0.036 0.000 0.257 163 Q C 0.060 176.147 176.000 0.145 0.000 0.957 163 Q CA -0.668 55.213 55.803 0.129 0.000 0.923 163 Q CB 1.506 30.282 28.738 0.062 0.000 1.212 163 Q HN 0.493 nan 8.270 nan 0.000 0.443 164 A N 3.489 126.374 122.820 0.108 0.000 2.462 164 A HA 0.174 4.473 4.320 -0.036 0.000 0.243 164 A C -0.124 177.489 177.584 0.048 0.000 1.076 164 A CA 0.195 52.279 52.037 0.078 0.000 0.773 164 A CB 0.447 19.482 19.000 0.059 0.000 1.010 164 A HN 0.771 nan 8.150 nan 0.000 0.493 165 Q N -0.595 119.226 119.800 0.035 0.000 2.873 165 Q HA 0.675 4.994 4.340 -0.036 0.000 0.297 165 Q C -0.338 175.652 176.000 -0.017 0.000 1.064 165 Q CA -0.707 55.099 55.803 0.006 0.000 0.816 165 Q CB 1.944 30.694 28.738 0.020 0.000 1.481 165 Q HN 0.867 nan 8.270 nan 0.000 0.488 166 T N -1.867 112.650 114.554 -0.061 0.000 2.924 166 T HA 0.663 4.992 4.350 -0.036 0.000 0.291 166 T C -2.702 172.038 174.700 0.067 0.000 1.045 166 T CA -2.162 59.898 62.100 -0.067 0.000 1.015 166 T CB 1.712 70.442 68.868 -0.230 0.000 1.103 166 T HN 0.247 nan 8.240 nan 0.000 0.496 167 P HA 0.276 nan 4.420 nan 0.000 0.276 167 P C -1.108 176.208 177.300 0.027 0.000 1.252 167 P CA -0.569 62.633 63.100 0.170 0.000 0.802 167 P CB 0.563 32.427 31.700 0.274 0.000 1.035 168 Q N 1.042 120.841 119.800 -0.001 0.000 2.368 168 Q HA 0.442 4.760 4.340 -0.036 0.000 0.263 168 Q C -0.668 175.213 176.000 -0.198 0.000 1.009 168 Q CA -0.675 55.073 55.803 -0.093 0.000 0.818 168 Q CB 1.808 30.593 28.738 0.077 0.000 1.239 168 Q HN 0.458 nan 8.270 nan 0.000 0.464 169 L N 3.919 124.888 121.223 -0.424 0.000 2.265 169 L HA 0.570 4.889 4.340 -0.036 0.000 0.289 169 L C -1.596 174.880 176.870 -0.656 0.000 1.033 169 L CA -0.287 54.329 54.840 -0.373 0.000 0.814 169 L CB 0.327 42.248 42.059 -0.231 0.000 1.203 169 L HN 0.490 nan 8.230 nan 0.000 0.423 170 F N 1.751 121.699 119.950 -0.003 0.000 2.613 170 F HA 0.380 4.885 4.527 -0.035 0.000 0.310 170 F C -0.144 175.658 175.800 0.004 0.000 1.085 170 F CA -0.816 57.184 58.000 -0.000 0.000 0.945 170 F CB 1.851 40.852 39.000 0.002 0.000 1.298 170 F HN 0.383 nan 8.300 nan 0.000 0.455 171 Q N 0.873 120.806 119.800 0.221 0.000 2.395 171 Q HA 0.231 4.549 4.340 -0.036 0.000 0.271 171 Q C 0.926 177.000 176.000 0.123 0.000 1.026 171 Q CA 0.348 56.225 55.803 0.124 0.000 0.900 171 Q CB 1.193 29.987 28.738 0.094 0.000 1.266 171 Q HN 0.862 nan 8.270 nan 0.000 0.430 172 A N 3.009 125.881 122.820 0.086 0.000 1.883 172 A HA -0.195 4.103 4.320 -0.036 0.000 0.217 172 A C 1.917 179.556 177.584 0.091 0.000 1.186 172 A CA 2.016 54.102 52.037 0.082 0.000 0.624 172 A CB -1.308 17.723 19.000 0.052 0.000 0.822 172 A HN 0.977 nan 8.150 nan 0.000 0.444 173 G N -0.138 108.705 108.800 0.071 0.000 2.480 173 G HA2 -0.188 3.751 3.960 -0.036 0.000 0.216 173 G HA3 -0.188 3.751 3.960 -0.036 0.000 0.216 173 G C 1.499 176.452 174.900 0.089 0.000 1.200 173 G CA 1.298 46.446 45.100 0.080 0.000 0.782 173 G HN 0.544 nan 8.290 nan 0.000 0.554 174 L N 0.237 121.495 121.223 0.058 0.000 1.978 174 L HA -0.108 4.210 4.340 -0.036 0.000 0.218 174 L C 2.638 179.493 176.870 -0.026 0.000 1.075 174 L CA 1.985 56.835 54.840 0.017 0.000 0.767 174 L CB -0.879 41.198 42.059 0.029 0.000 0.890 174 L HN 0.198 nan 8.230 nan 0.000 0.434 175 L N -0.737 120.484 121.223 -0.003 0.000 1.990 175 L HA -0.306 4.013 4.340 -0.036 0.000 0.213 175 L C 2.620 179.492 176.870 0.003 0.000 1.072 175 L CA 2.422 57.242 54.840 -0.034 0.000 0.755 175 L CB -0.965 41.134 42.059 0.066 0.000 0.889 175 L HN 0.611 nan 8.230 nan 0.000 0.432 176 H N -0.947 118.111 119.070 -0.020 0.000 2.352 176 H HA -0.140 4.394 4.556 -0.036 0.000 0.299 176 H C 2.291 177.603 175.328 -0.026 0.000 1.097 176 H CA 2.628 58.668 56.048 -0.013 0.000 1.311 176 H CB 0.047 29.810 29.762 0.002 0.000 1.377 176 H HN 0.282 nan 8.280 nan 0.000 0.504 177 R N 0.839 121.325 120.500 -0.024 0.000 2.070 177 R HA 0.009 4.327 4.340 -0.036 0.000 0.232 177 R C 2.741 178.962 176.300 -0.132 0.000 1.138 177 R CA 1.872 57.922 56.100 -0.084 0.000 0.936 177 R CB -1.683 28.599 30.300 -0.029 0.000 0.839 177 R HN 0.567 nan 8.270 nan 0.000 0.429 178 A N 1.236 123.983 122.820 -0.122 0.000 1.882 178 A HA -0.203 4.095 4.320 -0.036 0.000 0.220 178 A C 2.521 180.022 177.584 -0.138 0.000 1.253 178 A CA 2.083 54.034 52.037 -0.143 0.000 0.664 178 A CB -0.751 18.128 19.000 -0.203 0.000 0.838 178 A HN 0.522 nan 8.150 nan 0.000 0.460 179 L N -1.278 119.860 121.223 -0.142 0.000 2.265 179 L HA -0.157 4.162 4.340 -0.036 0.000 0.215 179 L C 2.903 179.693 176.870 -0.135 0.000 1.117 179 L CA 0.828 55.595 54.840 -0.122 0.000 0.782 179 L CB -0.573 41.429 42.059 -0.096 0.000 0.914 179 L HN 0.513 nan 8.230 nan 0.000 0.441 180 A N 0.008 122.717 122.820 -0.186 0.000 2.067 180 A HA 0.058 4.357 4.320 -0.036 0.000 0.217 180 A C 2.464 179.986 177.584 -0.104 0.000 1.156 180 A CA 1.109 53.047 52.037 -0.166 0.000 0.683 180 A CB -0.296 18.568 19.000 -0.227 0.000 0.808 180 A HN 0.358 nan 8.150 nan 0.000 0.455 181 A N -0.739 122.025 122.820 -0.094 0.000 1.873 181 A HA 0.100 4.398 4.320 -0.036 0.000 0.211 181 A C 0.940 178.491 177.584 -0.054 0.000 1.218 181 A CA 1.768 53.765 52.037 -0.068 0.000 0.659 181 A CB -0.578 18.383 19.000 -0.066 0.000 0.853 181 A HN 0.829 nan 8.150 nan 0.000 0.466 188 T N -3.315 111.237 114.554 -0.003 0.000 3.058 188 T HA 0.248 4.576 4.350 -0.036 0.000 0.247 188 T C 0.497 175.200 174.700 0.005 0.000 0.987 188 T CA 0.925 63.025 62.100 0.001 0.000 1.062 188 T CB 0.201 69.072 68.868 0.004 0.000 1.048 188 T HN 0.549 nan 8.240 nan 0.000 0.468 189 D N 0.665 121.073 120.400 0.012 0.000 2.525 189 D HA 0.433 5.051 4.640 -0.036 0.000 0.249 189 D C 0.712 177.029 176.300 0.028 0.000 1.072 189 D CA -0.739 53.276 54.000 0.025 0.000 1.067 189 D CB 1.014 41.838 40.800 0.040 0.000 1.282 189 D HN -0.114 nan 8.370 nan 0.000 0.587 190 E N 0.054 120.293 120.200 0.065 0.000 2.031 190 E HA -0.051 4.277 4.350 -0.036 0.000 0.193 190 E C 2.011 178.612 176.600 0.001 0.000 0.994 190 E CA 2.185 58.618 56.400 0.055 0.000 0.800 190 E CB -0.754 29.059 29.700 0.188 0.000 0.752 190 E HN 0.557 nan 8.360 nan 0.000 0.447 191 A N 0.917 123.848 122.820 0.185 0.000 1.903 191 A HA -0.321 3.977 4.320 -0.036 0.000 0.219 191 A C 2.361 179.949 177.584 0.007 0.000 1.191 191 A CA 2.937 55.087 52.037 0.189 0.000 0.638 191 A CB -1.304 17.844 19.000 0.247 0.000 0.823 191 A HN 0.387 nan 8.150 nan 0.000 0.451 192 S N 0.151 115.854 115.700 0.006 0.000 2.387 192 S HA -0.071 4.378 4.470 -0.036 0.000 0.230 192 S C 2.042 176.606 174.600 -0.061 0.000 1.035 192 S CA 1.737 59.927 58.200 -0.018 0.000 1.014 192 S CB -0.766 62.430 63.200 -0.007 0.000 0.836 192 S HN 1.116 nan 8.310 nan 0.000 0.466 193 A N 1.102 123.863 122.820 -0.098 0.000 1.930 193 A HA 0.121 4.420 4.320 -0.036 0.000 0.217 193 A C 2.406 179.882 177.584 -0.180 0.000 1.175 193 A CA 1.554 53.513 52.037 -0.129 0.000 0.627 193 A CB -0.935 17.982 19.000 -0.138 0.000 0.815 193 A HN 0.509 nan 8.150 nan 0.000 0.443 194 V N -0.039 119.705 119.914 -0.283 0.000 2.667 194 V HA -0.187 3.911 4.120 -0.036 0.000 0.252 194 V C 2.242 178.248 176.094 -0.147 0.000 1.065 194 V CA 1.940 64.053 62.300 -0.312 0.000 1.083 194 V CB -0.721 30.711 31.823 -0.651 0.000 0.692 194 V HN 0.618 nan 8.190 nan 0.000 0.468 195 E N 0.695 120.839 120.200 -0.094 0.000 2.150 195 E HA -0.157 4.171 4.350 -0.036 0.000 0.193 195 E C 2.311 178.887 176.600 -0.040 0.000 0.985 195 E CA 1.430 57.806 56.400 -0.039 0.000 0.814 195 E CB -0.189 29.501 29.700 -0.016 0.000 0.752 195 E HN 0.661 nan 8.360 nan 0.000 0.466 196 K N 0.403 120.770 120.400 -0.054 0.000 2.525 196 K HA 0.006 4.304 4.320 -0.036 0.000 0.192 196 K C 1.494 178.065 176.600 -0.048 0.000 1.029 196 K CA 0.508 56.768 56.287 -0.045 0.000 1.029 196 K CB -0.142 32.330 32.500 -0.047 0.000 0.814 196 K HN -0.052 nan 8.250 nan 0.000 0.503 197 L N -1.259 119.930 121.223 -0.057 0.000 2.513 197 L HA 0.357 4.676 4.340 -0.036 0.000 0.222 197 L C 1.798 178.648 176.870 -0.033 0.000 1.096 197 L CA 1.372 56.182 54.840 -0.050 0.000 0.857 197 L CB 0.505 42.523 42.059 -0.068 0.000 1.026 197 L HN 0.574 nan 8.230 nan 0.000 0.469 198 G N -1.212 107.572 108.800 -0.028 0.000 2.184 198 G HA2 -0.185 3.754 3.960 -0.036 0.000 0.206 198 G HA3 -0.185 3.754 3.960 -0.036 0.000 0.206 198 G C 0.094 174.989 174.900 -0.009 0.000 0.995 198 G CA 0.014 45.104 45.100 -0.015 0.000 0.651 198 G HN 0.053 nan 8.290 nan 0.000 0.511 199 V N 0.856 120.762 119.914 -0.014 0.000 2.481 199 V HA 0.593 4.691 4.120 -0.036 0.000 0.286 199 V C 0.715 176.819 176.094 0.018 0.000 1.042 199 V CA -0.498 61.804 62.300 0.004 0.000 0.928 199 V CB 1.473 33.298 31.823 0.003 0.000 0.986 199 V HN 0.309 nan 8.190 nan 0.000 0.462 200 R N 4.999 125.516 120.500 0.029 0.000 2.332 200 R HA 0.360 4.679 4.340 -0.036 0.000 0.306 200 R C -2.561 173.768 176.300 0.048 0.000 1.117 200 R CA -1.559 54.559 56.100 0.030 0.000 1.108 200 R CB 0.996 31.302 30.300 0.009 0.000 1.126 200 R HN 0.517 nan 8.270 nan 0.000 0.548 201 P HA -0.002 nan 4.420 nan 0.000 0.269 201 P C -0.007 177.290 177.300 -0.005 0.000 1.209 201 P CA 0.012 63.182 63.100 0.117 0.000 0.776 201 P CB 0.767 32.648 31.700 0.301 0.000 0.876 202 L N 1.642 122.829 121.223 -0.060 0.000 2.475 202 L HA 0.283 4.601 4.340 -0.036 0.000 0.250 202 L C 0.736 177.497 176.870 -0.181 0.000 1.224 202 L CA -0.553 54.217 54.840 -0.117 0.000 0.821 202 L CB -0.348 41.643 42.059 -0.114 0.000 1.141 202 L HN 0.223 nan 8.230 nan 0.000 0.494 203 L N 1.933 122.990 121.223 -0.278 0.000 2.316 203 L HA 0.442 4.760 4.340 -0.036 0.000 0.280 203 L C -0.754 175.896 176.870 -0.365 0.000 1.006 203 L CA -0.324 54.266 54.840 -0.417 0.000 0.836 203 L CB 1.615 43.185 42.059 -0.814 0.000 1.221 203 L HN 0.367 nan 8.230 nan 0.000 0.418 204 I N 2.699 123.131 120.570 -0.229 0.000 2.377 204 I HA 0.211 4.359 4.170 -0.036 0.000 0.293 204 I C 0.290 176.371 176.117 -0.061 0.000 0.987 204 I CA -0.590 60.630 61.300 -0.133 0.000 1.185 204 I CB 1.478 39.426 38.000 -0.087 0.000 1.341 204 I HN 0.465 nan 8.210 nan 0.000 0.455 205 Q N 4.084 123.888 119.800 0.006 0.000 2.339 205 Q HA 0.136 4.454 4.340 -0.036 0.000 0.308 205 Q C 0.456 176.508 176.000 0.087 0.000 1.097 205 Q CA 0.768 56.645 55.803 0.123 0.000 1.007 205 Q CB 0.480 29.292 28.738 0.123 0.000 1.051 205 Q HN 0.827 nan 8.270 nan 0.000 0.381 206 G N 3.114 111.984 108.800 0.118 0.000 3.022 206 G HA2 0.212 4.150 3.960 -0.036 0.000 0.157 206 G HA3 0.212 4.150 3.960 -0.036 0.000 0.157 206 G C -0.710 174.226 174.900 0.061 0.000 1.691 206 G CA 0.028 45.173 45.100 0.075 0.000 1.079 206 G HN 0.712 nan 8.290 nan 0.000 0.549 207 D N -2.493 117.936 120.400 0.048 0.000 2.736 207 D HA 0.430 5.048 4.640 -0.036 0.000 0.223 207 D C 0.920 177.234 176.300 0.023 0.000 1.231 207 D CA 0.006 54.024 54.000 0.031 0.000 0.818 207 D CB 2.123 42.933 40.800 0.016 0.000 1.587 207 D HN 0.318 nan 8.370 nan 0.000 0.463 208 A N 2.734 125.563 122.820 0.015 0.000 1.930 208 A HA -0.115 4.183 4.320 -0.036 0.000 0.217 208 A C 1.785 179.371 177.584 0.005 0.000 1.175 208 A CA 1.146 53.188 52.037 0.008 0.000 0.627 208 A CB -0.141 18.860 19.000 0.002 0.000 0.815 208 A HN 0.595 nan 8.150 nan 0.000 0.443 209 R N -0.446 120.055 120.500 0.002 0.000 2.235 209 R HA -0.036 4.282 4.340 -0.036 0.000 0.213 209 R C 0.433 176.731 176.300 -0.003 0.000 1.059 209 R CA 0.721 56.819 56.100 -0.003 0.000 0.997 209 R CB -0.300 29.994 30.300 -0.010 0.000 0.884 209 R HN 0.429 nan 8.270 nan 0.000 0.462 210 N N 1.643 120.345 118.700 0.005 0.000 3.178 210 N HA 0.042 4.761 4.740 -0.036 0.000 0.300 210 N C -1.004 174.511 175.510 0.007 0.000 1.242 210 N CA -0.280 52.777 53.050 0.012 0.000 1.192 210 N CB -0.000 38.501 38.487 0.024 0.000 1.463 210 N HN 0.077 nan 8.380 nan 0.000 0.539 211 L N -1.228 119.996 121.223 0.002 0.000 2.344 211 L HA 0.630 4.948 4.340 -0.036 0.000 0.272 211 L C 0.153 177.019 176.870 -0.007 0.000 1.035 211 L CA -0.761 54.078 54.840 -0.002 0.000 0.807 211 L CB 1.070 43.129 42.059 0.001 0.000 1.237 211 L HN -0.021 nan 8.230 nan 0.000 0.442 212 K N 2.566 122.958 120.400 -0.013 0.000 2.227 212 K HA 0.376 4.675 4.320 -0.036 0.000 0.280 212 K C -0.775 175.820 176.600 -0.008 0.000 1.041 212 K CA -0.830 55.446 56.287 -0.018 0.000 0.905 212 K CB 1.150 33.632 32.500 -0.031 0.000 1.068 212 K HN 0.787 nan 8.250 nan 0.000 0.470 213 L N 6.165 127.386 121.223 -0.003 0.000 2.433 213 L HA 0.102 4.421 4.340 -0.036 0.000 0.284 213 L C 0.644 177.513 176.870 -0.001 0.000 1.120 213 L CA 0.872 55.713 54.840 0.003 0.000 0.879 213 L CB 0.154 42.218 42.059 0.009 0.000 1.232 213 L HN 0.881 nan 8.230 nan 0.000 0.454 214 T N 0.831 115.384 114.554 -0.001 0.000 3.058 214 T HA 0.291 4.620 4.350 -0.036 0.000 0.247 214 T C 0.772 175.472 174.700 0.001 0.000 0.987 214 T CA -0.075 62.023 62.100 -0.004 0.000 1.062 214 T CB 0.141 69.005 68.868 -0.006 0.000 1.048 214 T HN 0.470 nan 8.240 nan 0.000 0.468 215 Q N 0.969 120.772 119.800 0.005 0.000 2.297 215 Q HA 0.517 4.836 4.340 -0.036 0.000 0.269 215 Q C -2.218 173.793 176.000 0.017 0.000 1.051 215 Q CA -2.474 53.333 55.803 0.007 0.000 0.869 215 Q CB 2.266 31.005 28.738 0.002 0.000 1.346 215 Q HN -0.053 nan 8.270 nan 0.000 0.457 216 P HA -0.218 nan 4.420 nan 0.000 0.217 216 P C 0.804 178.131 177.300 0.045 0.000 1.148 216 P CA 1.840 64.959 63.100 0.033 0.000 0.828 216 P CB 0.253 31.969 31.700 0.027 0.000 0.783 217 Q N 0.070 119.883 119.800 0.022 0.000 2.291 217 Q HA -0.183 4.136 4.340 -0.036 0.000 0.205 217 Q C 1.756 177.782 176.000 0.043 0.000 0.970 217 Q CA 1.635 57.444 55.803 0.009 0.000 0.876 217 Q CB -1.449 27.272 28.738 -0.028 0.000 0.935 217 Q HN 0.352 nan 8.270 nan 0.000 0.455 218 D N -0.280 120.145 120.400 0.042 0.000 2.162 218 D HA 0.059 4.677 4.640 -0.036 0.000 0.203 218 D C 2.234 178.573 176.300 0.066 0.000 0.967 218 D CA 1.172 55.199 54.000 0.045 0.000 0.840 218 D CB -0.128 40.687 40.800 0.023 0.000 0.972 218 D HN 0.557 nan 8.370 nan 0.000 0.482 219 A N 0.897 123.758 122.820 0.068 0.000 1.917 219 A HA -0.260 4.039 4.320 -0.036 0.000 0.219 219 A C 2.127 179.761 177.584 0.084 0.000 1.182 219 A CA 1.346 53.419 52.037 0.060 0.000 0.633 219 A CB -1.194 17.840 19.000 0.057 0.000 0.819 219 A HN 0.298 nan 8.150 nan 0.000 0.448 220 Y N 0.616 120.911 120.300 -0.007 0.000 2.040 220 Y HA -0.300 4.245 4.550 -0.008 0.000 0.275 220 Y C 2.161 178.053 175.900 -0.014 0.000 1.171 220 Y CA 2.372 60.467 58.100 -0.008 0.000 1.123 220 Y CB -0.291 38.165 38.460 -0.006 0.000 0.963 220 Y HN 0.314 nan 8.280 nan 0.000 0.493 221 I N -0.705 120.006 120.570 0.235 0.000 2.226 221 I HA -0.311 3.837 4.170 -0.036 0.000 0.245 221 I C 2.669 178.801 176.117 0.025 0.000 1.100 221 I CA 1.282 62.656 61.300 0.123 0.000 1.374 221 I CB -1.105 36.951 38.000 0.093 0.000 1.057 221 I HN 0.356 nan 8.210 nan 0.000 0.413 222 V N 1.350 121.270 119.914 0.010 0.000 2.261 222 V HA -0.301 3.797 4.120 -0.036 0.000 0.246 222 V C 2.654 178.703 176.094 -0.075 0.000 1.047 222 V CA 2.322 64.600 62.300 -0.035 0.000 1.015 222 V CB -0.747 31.057 31.823 -0.033 0.000 0.642 222 V HN 0.209 nan 8.190 nan 0.000 0.446 223 R N -0.656 119.799 120.500 -0.074 0.000 2.113 223 R HA -0.188 4.131 4.340 -0.036 0.000 0.244 223 R C 2.210 178.445 176.300 -0.109 0.000 1.142 223 R CA 1.652 57.694 56.100 -0.097 0.000 0.953 223 R CB -0.739 29.501 30.300 -0.100 0.000 0.860 223 R HN 0.566 nan 8.270 nan 0.000 0.438 224 L N 0.924 122.073 121.223 -0.123 0.000 2.265 224 L HA -0.102 4.216 4.340 -0.036 0.000 0.215 224 L C 1.779 178.608 176.870 -0.068 0.000 1.117 224 L CA 1.535 56.309 54.840 -0.110 0.000 0.782 224 L CB -0.232 41.759 42.059 -0.114 0.000 0.914 224 L HN 0.193 nan 8.230 nan 0.000 0.441 225 L N -1.071 120.113 121.223 -0.065 0.000 2.209 225 L HA -0.013 4.306 4.340 -0.036 0.000 0.207 225 L C 1.521 178.345 176.870 -0.076 0.000 1.094 225 L CA 0.494 55.299 54.840 -0.059 0.000 0.790 225 L CB -0.328 41.699 42.059 -0.054 0.000 0.932 225 L HN 0.205 nan 8.230 nan 0.000 0.447 226 L N -0.900 120.256 121.223 -0.111 0.000 2.727 226 L HA 0.335 4.654 4.340 -0.036 0.000 0.237 226 L C -0.678 176.155 176.870 -0.062 0.000 1.370 226 L CA 0.321 55.084 54.840 -0.127 0.000 1.248 226 L CB -1.412 40.475 42.059 -0.287 0.000 1.556 226 L HN 0.049 nan 8.230 nan 0.000 0.420 227 D N 0.000 120.375 120.400 -0.042 0.000 6.856 227 D HA 0.000 4.618 4.640 -0.036 0.000 0.175 227 D CA 0.000 53.985 54.000 -0.026 0.000 0.868 227 D CB 0.000 40.778 40.800 -0.036 0.000 0.688 227 D HN 0.000 nan 8.370 nan 0.000 0.683