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 3ffc_1_D DATA FIRST_RESID 3 DATA SEQUENCE KITQTQPGMF VQEKEAVTLD cTYDTSDPSY GXXXXXLFWY KQPSSGEMIF DATA SEQUENCE VIYQGSYDQG XXXNATEGRY SLNFQKARKS ANLVISASQL GDSAMYFcAM DATA SEQUENCE REDTGNQFYF GTGTSLTVIP NIQNPDPAVY QLRDSKSSDK SVcLFTDFDS DATA SEQUENCE QTNVSQSKDS DVYITDKCVL DMRSMDFKSN SAVAWSNKSD FAcANAFNNS DATA SEQUENCE IIPEDTFFPS 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.577 176.600 -0.039 0.000 0.988 3 K CA 0.000 56.202 56.287 -0.142 0.000 0.838 3 K CB 0.000 32.436 32.500 -0.107 0.000 1.064 4 I N 3.200 123.780 120.570 0.018 0.000 2.412 4 I HA 0.440 4.606 4.170 -0.006 0.000 0.296 4 I C -0.358 175.787 176.117 0.047 0.000 0.987 4 I CA -0.587 60.742 61.300 0.049 0.000 1.180 4 I CB 2.107 40.138 38.000 0.052 0.000 1.340 4 I HN 0.623 nan 8.210 nan 0.000 0.455 5 T N 6.028 120.608 114.554 0.042 0.000 2.934 5 T HA 0.281 4.627 4.350 -0.006 0.000 0.328 5 T C -0.192 174.542 174.700 0.057 0.000 1.068 5 T CA -0.637 61.488 62.100 0.042 0.000 1.018 5 T CB 0.597 69.477 68.868 0.020 0.000 1.009 5 T HN 0.534 nan 8.240 nan 0.000 0.471 6 Q N 2.224 122.068 119.800 0.072 0.000 2.431 6 Q HA 0.494 4.831 4.340 -0.006 0.000 0.249 6 Q C 0.280 176.325 176.000 0.076 0.000 1.025 6 Q CA -0.883 54.976 55.803 0.094 0.000 0.835 6 Q CB 0.488 29.301 28.738 0.125 0.000 1.207 6 Q HN 0.590 nan 8.270 nan 0.000 0.490 7 T N 0.232 114.824 114.554 0.063 0.000 2.900 7 T HA 0.277 4.624 4.350 -0.006 0.000 0.326 7 T C -0.189 174.542 174.700 0.051 0.000 1.145 7 T CA -0.480 61.650 62.100 0.050 0.000 0.963 7 T CB 0.308 69.199 68.868 0.038 0.000 1.512 7 T HN 0.717 nan 8.240 nan 0.000 0.552 8 Q N 0.379 120.205 119.800 0.043 0.000 3.097 8 Q HA -0.089 4.247 4.340 -0.006 0.000 0.068 8 Q C -2.224 173.797 176.000 0.035 0.000 1.636 8 Q CA 0.046 55.873 55.803 0.040 0.000 0.314 8 Q CB -0.783 27.977 28.738 0.037 0.000 0.590 8 Q HN 0.627 nan 8.270 nan 0.000 0.321 9 P HA -0.088 nan 4.420 nan 0.000 0.212 9 P C 0.592 177.897 177.300 0.009 0.000 1.180 9 P CA 1.898 65.016 63.100 0.031 0.000 0.906 9 P CB 0.227 31.953 31.700 0.044 0.000 0.782 10 G N -1.438 107.361 108.800 -0.001 0.000 3.140 10 G HA2 0.690 4.647 3.960 -0.006 0.000 0.271 10 G HA3 0.690 4.647 3.960 -0.006 0.000 0.271 10 G C -1.567 173.282 174.900 -0.086 0.000 1.370 10 G CA -0.445 44.609 45.100 -0.077 0.000 1.014 10 G HN 0.174 nan 8.290 nan 0.000 0.541 11 M N -0.519 118.945 119.600 -0.226 0.000 2.365 11 M HA 0.674 5.151 4.480 -0.006 0.000 0.288 11 M C -2.222 173.886 176.300 -0.321 0.000 1.152 11 M CA -0.653 54.557 55.300 -0.149 0.000 0.948 11 M CB 1.656 34.206 32.600 -0.084 0.000 1.729 11 M HN 0.343 nan 8.290 nan 0.000 0.487 12 F N 2.946 122.900 119.950 0.007 0.000 2.538 12 F HA 0.917 5.441 4.527 -0.007 0.000 0.325 12 F C -0.443 175.351 175.800 -0.009 0.000 1.066 12 F CA -0.776 57.228 58.000 0.006 0.000 0.946 12 F CB 2.091 41.099 39.000 0.012 0.000 1.199 12 F HN 0.399 nan 8.300 nan 0.000 0.473 13 V N 2.154 122.176 119.914 0.181 0.000 3.120 13 V HA 0.346 4.463 4.120 -0.006 0.000 0.303 13 V C -1.113 175.026 176.094 0.075 0.000 1.238 13 V CA -0.650 61.702 62.300 0.086 0.000 1.008 13 V CB 2.263 34.096 31.823 0.018 0.000 1.064 13 V HN 0.621 nan 8.190 nan 0.000 0.434 14 Q N 2.215 122.038 119.800 0.039 0.000 2.394 14 Q HA 0.296 4.633 4.340 -0.006 0.000 0.248 14 Q C 0.040 176.042 176.000 0.003 0.000 0.992 14 Q CA 0.123 55.937 55.803 0.018 0.000 0.888 14 Q CB 0.863 29.602 28.738 0.003 0.000 1.257 14 Q HN 0.737 nan 8.270 nan 0.000 0.462 15 E N 1.102 121.298 120.200 -0.006 0.000 2.436 15 E HA -0.117 4.230 4.350 -0.006 0.000 0.262 15 E C 0.164 176.750 176.600 -0.023 0.000 1.063 15 E CA 0.362 56.752 56.400 -0.017 0.000 0.944 15 E CB 0.400 30.085 29.700 -0.026 0.000 0.950 15 E HN 0.458 nan 8.360 nan 0.000 0.444 16 K N -0.192 120.191 120.400 -0.030 0.000 3.548 16 K HA -0.290 4.027 4.320 -0.006 0.000 0.310 16 K C 0.200 176.778 176.600 -0.037 0.000 1.282 16 K CA 1.527 57.793 56.287 -0.035 0.000 1.008 16 K CB -0.745 31.736 32.500 -0.031 0.000 1.265 16 K HN 0.451 nan 8.250 nan 0.000 0.430 17 E N 0.111 120.291 120.200 -0.032 0.000 2.351 17 E HA 0.544 4.891 4.350 -0.006 0.000 0.255 17 E C -0.427 176.145 176.600 -0.047 0.000 1.188 17 E CA 0.279 56.659 56.400 -0.033 0.000 0.940 17 E CB 0.830 30.517 29.700 -0.022 0.000 1.094 17 E HN 0.301 nan 8.360 nan 0.000 0.474 18 A N 0.827 123.617 122.820 -0.050 0.000 2.325 18 A HA 0.631 4.948 4.320 -0.006 0.000 0.333 18 A C -1.106 176.436 177.584 -0.070 0.000 1.155 18 A CA -0.681 51.315 52.037 -0.067 0.000 0.814 18 A CB 0.934 19.894 19.000 -0.067 0.000 1.206 18 A HN 0.342 nan 8.150 nan 0.000 0.482 19 V N 0.098 119.952 119.914 -0.099 0.000 2.864 19 V HA 0.750 4.867 4.120 -0.006 0.000 0.314 19 V C -0.169 175.840 176.094 -0.142 0.000 1.073 19 V CA -0.672 61.561 62.300 -0.112 0.000 0.956 19 V CB 1.849 33.588 31.823 -0.139 0.000 1.023 19 V HN 0.840 nan 8.190 nan 0.000 0.435 20 T N 3.881 118.362 114.554 -0.123 0.000 2.791 20 T HA 0.677 5.024 4.350 -0.006 0.000 0.288 20 T C -0.646 173.974 174.700 -0.134 0.000 0.999 20 T CA -0.220 61.802 62.100 -0.130 0.000 0.952 20 T CB 1.005 69.830 68.868 -0.071 0.000 0.938 20 T HN 0.395 nan 8.240 nan 0.000 0.444 21 L N 3.778 124.872 121.223 -0.215 0.000 2.255 21 L HA 0.387 4.724 4.340 -0.006 0.000 0.289 21 L C 0.200 177.102 176.870 0.054 0.000 1.046 21 L CA -0.605 54.156 54.840 -0.132 0.000 0.816 21 L CB 0.512 42.400 42.059 -0.285 0.000 1.197 21 L HN 0.508 nan 8.230 nan 0.000 0.427 22 D N 1.744 122.212 120.400 0.113 0.000 2.414 22 D HA 0.245 4.882 4.640 -0.006 0.000 0.242 22 D C -0.414 176.052 176.300 0.278 0.000 1.129 22 D CA 0.135 54.230 54.000 0.159 0.000 0.885 22 D CB 1.142 41.995 40.800 0.090 0.000 1.198 22 D HN 0.493 nan 8.370 nan 0.000 0.437 23 c N 2.352 121.112 118.600 0.267 0.000 2.817 23 c HA 0.479 5.045 4.570 -0.006 0.000 0.385 23 c C -0.954 173.223 174.090 0.145 0.000 1.050 23 c CA -0.471 55.992 56.329 0.223 0.000 1.245 23 c CB -0.019 42.657 42.510 0.275 0.000 1.706 23 c HN 0.701 nan 8.230 nan 0.000 0.488 24 T N 3.529 118.119 114.554 0.060 0.000 2.786 24 T HA 0.663 5.010 4.350 -0.006 0.000 0.283 24 T C -0.653 174.028 174.700 -0.032 0.000 0.992 24 T CA -0.427 61.643 62.100 -0.050 0.000 0.954 24 T CB 0.920 69.731 68.868 -0.094 0.000 0.934 24 T HN 0.894 nan 8.240 nan 0.000 0.440 25 Y N 0.142 120.423 120.300 -0.032 0.000 2.519 25 Y HA 0.828 5.374 4.550 -0.006 0.000 0.324 25 Y C -0.522 175.313 175.900 -0.108 0.000 1.214 25 Y CA -1.360 56.695 58.100 -0.076 0.000 1.260 25 Y CB 1.264 39.671 38.460 -0.088 0.000 1.311 25 Y HN 0.531 nan 8.280 nan 0.000 0.505 26 D N 0.110 120.569 120.400 0.099 0.000 2.479 26 D HA 0.196 4.833 4.640 -0.006 0.000 0.246 26 D C -0.352 175.929 176.300 -0.032 0.000 1.336 26 D CA -0.220 53.775 54.000 -0.009 0.000 0.967 26 D CB 1.940 42.706 40.800 -0.057 0.000 1.275 26 D HN 0.788 nan 8.370 nan 0.000 0.577 27 T N 0.896 115.427 114.554 -0.039 0.000 3.174 27 T HA 0.095 4.441 4.350 -0.006 0.000 0.252 27 T C 1.199 175.861 174.700 -0.063 0.000 0.984 27 T CA 1.939 63.956 62.100 -0.139 0.000 1.113 27 T CB -0.332 68.256 68.868 -0.466 0.000 1.088 27 T HN 0.761 nan 8.240 nan 0.000 0.442 28 S N 0.367 116.060 115.700 -0.012 0.000 2.829 28 S HA -0.176 4.291 4.470 -0.006 0.000 0.267 28 S C -0.361 174.291 174.600 0.086 0.000 1.293 28 S CA 1.542 59.765 58.200 0.038 0.000 1.375 28 S CB -2.452 60.759 63.200 0.019 0.000 1.700 28 S HN 0.654 nan 8.310 nan 0.000 0.668 29 D N 3.339 123.806 120.400 0.111 0.000 2.339 29 D HA 0.465 5.101 4.640 -0.006 0.000 0.245 29 D C -0.659 175.830 176.300 0.315 0.000 1.115 29 D CA -1.155 52.965 54.000 0.199 0.000 0.917 29 D CB 0.956 41.896 40.800 0.235 0.000 1.192 29 D HN 0.330 nan 8.370 nan 0.000 0.428 30 P HA -0.014 nan 4.420 nan 0.000 0.224 30 P C 0.015 177.403 177.300 0.147 0.000 1.157 30 P CA 0.438 63.648 63.100 0.183 0.000 0.799 30 P CB 0.573 32.335 31.700 0.104 0.000 0.809 31 S N -0.771 115.031 115.700 0.169 0.000 2.538 31 S HA 0.653 5.120 4.470 -0.006 0.000 0.288 31 S C -1.319 173.396 174.600 0.192 0.000 1.108 31 S CA -0.660 57.581 58.200 0.069 0.000 0.971 31 S CB 0.672 63.914 63.200 0.069 0.000 1.041 31 S HN 0.170 nan 8.310 nan 0.000 0.483 32 Y N 0.541 120.904 120.300 0.105 0.000 2.788 32 Y HA 0.828 5.375 4.550 -0.006 0.000 0.335 32 Y C -0.137 175.741 175.900 -0.037 0.000 1.287 32 Y CA -0.903 57.221 58.100 0.040 0.000 1.068 32 Y CB 0.273 38.717 38.460 -0.028 0.000 1.340 32 Y HN 0.805 nan 8.280 nan 0.000 0.449 40 F N 0.782 120.641 119.950 -0.152 0.000 2.540 40 F HA 0.589 5.113 4.527 -0.005 0.000 0.317 40 F C -0.789 174.959 175.800 -0.086 0.000 1.104 40 F CA -0.404 57.599 58.000 0.006 0.000 0.913 40 F CB 1.737 40.759 39.000 0.036 0.000 1.170 40 F HN 0.255 nan 8.300 nan 0.000 0.450 41 W N 2.514 123.903 121.300 0.149 0.000 2.520 41 W HA 0.616 5.274 4.660 -0.003 0.000 0.323 41 W C -1.311 175.207 176.519 -0.001 0.000 1.062 41 W CA -0.559 56.862 57.345 0.126 0.000 1.215 41 W CB 1.298 30.761 29.460 0.005 0.000 1.340 41 W HN 0.318 nan 8.180 nan 0.000 0.516 42 Y N 2.108 122.729 120.300 0.535 0.000 2.442 42 Y HA 0.338 4.885 4.550 -0.005 0.000 0.344 42 Y C -0.011 176.089 175.900 0.332 0.000 0.976 42 Y CA -1.510 56.839 58.100 0.416 0.000 1.040 42 Y CB 1.964 40.725 38.460 0.501 0.000 1.228 42 Y HN 0.293 nan 8.280 nan 0.000 0.451 43 K N 1.959 122.473 120.400 0.190 0.000 2.164 43 K HA 0.582 4.899 4.320 -0.006 0.000 0.258 43 K C -1.141 175.450 176.600 -0.016 0.000 0.951 43 K CA -0.957 55.205 56.287 -0.209 0.000 0.844 43 K CB 2.135 34.212 32.500 -0.705 0.000 1.099 43 K HN 0.686 nan 8.250 nan 0.000 0.435 44 Q N 3.567 123.344 119.800 -0.038 0.000 2.464 44 Q HA 0.326 4.663 4.340 -0.006 0.000 0.256 44 Q C -2.490 173.508 176.000 -0.004 0.000 1.020 44 Q CA -2.344 53.496 55.803 0.062 0.000 0.716 44 Q CB 1.675 30.551 28.738 0.231 0.000 1.230 44 Q HN 0.531 nan 8.270 nan 0.000 0.494 45 P HA 0.066 nan 4.420 nan 0.000 0.275 45 P C -0.564 176.748 177.300 0.021 0.000 1.270 45 P CA -0.266 62.833 63.100 -0.002 0.000 0.791 45 P CB 0.591 32.296 31.700 0.010 0.000 1.089 46 S N -0.132 115.583 115.700 0.025 0.000 2.568 46 S HA 0.232 4.699 4.470 -0.006 0.000 0.282 46 S C -0.035 174.579 174.600 0.024 0.000 1.338 46 S CA 0.688 58.905 58.200 0.028 0.000 1.045 46 S CB -0.765 62.454 63.200 0.031 0.000 0.873 46 S HN 0.783 nan 8.310 nan 0.000 0.516 47 S N 0.191 115.903 115.700 0.021 0.000 3.681 47 S HA -0.115 4.352 4.470 -0.006 0.000 0.473 47 S C 0.202 174.810 174.600 0.014 0.000 0.830 47 S CA -0.011 58.199 58.200 0.015 0.000 1.355 47 S CB -2.048 61.161 63.200 0.016 0.000 0.892 47 S HN 1.504 nan 8.310 nan 0.000 0.649 48 G N 2.503 111.309 108.800 0.010 0.000 2.843 48 G HA2 0.362 4.318 3.960 -0.006 0.000 0.275 48 G HA3 0.362 4.318 3.960 -0.006 0.000 0.275 48 G C 0.404 175.301 174.900 -0.004 0.000 0.709 48 G CA 0.037 45.143 45.100 0.010 0.000 2.089 48 G HN 1.043 nan 8.290 nan 0.000 0.571 49 E N 1.848 122.054 120.200 0.010 0.000 2.249 49 E HA 0.308 4.655 4.350 -0.006 0.000 0.280 49 E C -0.175 176.446 176.600 0.035 0.000 1.016 49 E CA -0.993 55.414 56.400 0.012 0.000 0.830 49 E CB 1.373 31.088 29.700 0.024 0.000 1.081 49 E HN -0.003 nan 8.360 nan 0.000 0.395 50 M N 4.150 123.767 119.600 0.028 0.000 2.201 50 M HA 0.279 4.756 4.480 -0.006 0.000 0.345 50 M C -0.519 175.923 176.300 0.237 0.000 1.352 50 M CA -0.297 55.059 55.300 0.094 0.000 1.218 50 M CB -0.372 32.198 32.600 -0.051 0.000 1.512 50 M HN 0.534 nan 8.290 nan 0.000 0.447 51 I N 3.767 124.491 120.570 0.257 0.000 2.315 51 I HA 0.230 4.397 4.170 -0.006 0.000 0.291 51 I C -0.022 176.280 176.117 0.309 0.000 1.006 51 I CA -0.645 60.803 61.300 0.248 0.000 1.265 51 I CB 0.610 38.682 38.000 0.121 0.000 1.387 51 I HN 0.446 nan 8.210 nan 0.000 0.475 52 F N 7.681 127.706 119.950 0.126 0.000 2.504 52 F HA 0.286 4.811 4.527 -0.005 0.000 0.369 52 F C 0.862 176.561 175.800 -0.168 0.000 1.082 52 F CA -0.255 57.577 58.000 -0.281 0.000 1.216 52 F CB 0.951 39.836 39.000 -0.192 0.000 1.108 52 F HN 0.360 nan 8.300 nan 0.000 0.554 53 V N 4.493 123.764 119.914 -1.073 0.000 2.806 53 V HA 0.386 4.503 4.120 -0.006 0.000 0.239 53 V C -0.025 175.442 176.094 -1.046 0.000 1.113 53 V CA 0.418 62.144 62.300 -0.957 0.000 1.137 53 V CB 0.136 31.416 31.823 -0.906 0.000 0.865 53 V HN 0.707 nan 8.190 nan 0.000 0.482 54 I N -0.332 119.681 120.570 -0.927 0.000 2.787 54 I HA 0.584 4.751 4.170 -0.006 0.000 0.294 54 I C -1.769 174.431 176.117 0.139 0.000 1.365 54 I CA -0.990 60.117 61.300 -0.322 0.000 1.029 54 I CB 2.518 40.453 38.000 -0.108 0.000 1.313 54 I HN 0.342 nan 8.210 nan 0.000 0.431 55 Y N 6.309 126.699 120.300 0.149 0.000 2.376 55 Y HA 0.739 5.286 4.550 -0.005 0.000 0.340 55 Y C -1.164 174.600 175.900 -0.226 0.000 0.965 55 Y CA -0.531 57.562 58.100 -0.013 0.000 1.078 55 Y CB 1.496 40.058 38.460 0.169 0.000 1.193 55 Y HN 0.680 nan 8.280 nan 0.000 0.452 56 Q N 4.353 123.499 119.800 -1.089 0.000 2.310 56 Q HA 0.555 4.891 4.340 -0.006 0.000 0.270 56 Q C -1.009 174.082 176.000 -1.515 0.000 1.025 56 Q CA -0.698 54.358 55.803 -1.246 0.000 0.772 56 Q CB 1.861 30.085 28.738 -0.858 0.000 1.253 56 Q HN 0.949 nan 8.270 nan 0.000 0.450 57 G N 1.369 109.263 108.800 -1.510 0.000 2.372 57 G HA2 0.293 4.250 3.960 -0.006 0.000 0.283 57 G HA3 0.293 4.250 3.960 -0.006 0.000 0.283 57 G C 0.775 175.065 174.900 -1.017 0.000 1.177 57 G CA -0.050 44.411 45.100 -1.065 0.000 0.842 57 G HN 0.861 nan 8.290 nan 0.000 0.503 58 S N 1.262 116.473 115.700 -0.815 0.000 2.465 58 S HA -0.226 4.240 4.470 -0.006 0.000 0.241 58 S C 1.633 176.053 174.600 -0.299 0.000 1.000 58 S CA 1.752 59.541 58.200 -0.685 0.000 0.964 58 S CB -0.513 61.963 63.200 -1.207 0.000 0.763 58 S HN 0.924 nan 8.310 nan 0.000 0.512 59 Y N 1.651 121.788 120.300 -0.271 0.000 2.442 59 Y HA 0.392 4.939 4.550 -0.005 0.000 0.250 59 Y C -0.202 175.629 175.900 -0.115 0.000 1.113 59 Y CA -1.284 56.731 58.100 -0.141 0.000 1.273 59 Y CB -0.877 37.519 38.460 -0.107 0.000 1.138 59 Y HN 0.205 nan 8.280 nan 0.000 0.522 60 D N 1.099 121.168 120.400 -0.552 0.000 2.382 60 D HA 0.036 4.673 4.640 -0.006 0.000 0.245 60 D C 0.619 176.829 176.300 -0.149 0.000 1.120 60 D CA -0.275 53.536 54.000 -0.314 0.000 0.890 60 D CB 1.180 41.737 40.800 -0.405 0.000 1.201 60 D HN 0.354 nan 8.370 nan 0.000 0.433 61 Q N 1.518 121.282 119.800 -0.059 0.000 1.916 61 Q HA 0.014 4.351 4.340 -0.006 0.000 0.203 61 Q C 1.409 177.398 176.000 -0.017 0.000 0.983 61 Q CA 1.205 57.000 55.803 -0.014 0.000 0.846 61 Q CB -0.382 28.360 28.738 0.006 0.000 0.909 61 Q HN 0.675 nan 8.270 nan 0.000 0.427 67 A N 0.660 123.423 122.820 -0.095 0.000 2.454 67 A HA 0.565 4.882 4.320 -0.006 0.000 0.260 67 A C 0.262 177.821 177.584 -0.042 0.000 1.106 67 A CA 0.322 52.299 52.037 -0.100 0.000 0.780 67 A CB -0.374 18.522 19.000 -0.173 0.000 1.044 67 A HN 0.585 nan 8.150 nan 0.000 0.498 68 T N 0.011 114.552 114.554 -0.022 0.000 2.861 68 T HA 0.668 5.015 4.350 -0.006 0.000 0.287 68 T C -0.974 173.738 174.700 0.019 0.000 1.003 68 T CA -0.588 61.510 62.100 -0.003 0.000 0.977 68 T CB 1.750 70.613 68.868 -0.009 0.000 0.996 68 T HN 0.547 nan 8.240 nan 0.000 0.448 69 E N 1.576 121.799 120.200 0.039 0.000 2.432 69 E HA 0.544 4.890 4.350 -0.006 0.000 0.272 69 E C 0.729 177.366 176.600 0.062 0.000 0.937 69 E CA 0.797 57.235 56.400 0.065 0.000 0.812 69 E CB 0.673 30.421 29.700 0.080 0.000 1.377 69 E HN 1.269 nan 8.360 nan 0.000 0.399 70 G N 4.173 112.977 108.800 0.007 0.000 2.622 70 G HA2 -0.421 3.536 3.960 -0.006 0.000 0.307 70 G HA3 -0.421 3.536 3.960 -0.006 0.000 0.307 70 G C 0.856 175.675 174.900 -0.135 0.000 1.226 70 G CA 0.501 45.565 45.100 -0.060 0.000 0.997 70 G HN 0.564 nan 8.290 nan 0.000 0.551 71 R N -0.215 120.107 120.500 -0.297 0.000 2.299 71 R HA 0.185 4.521 4.340 -0.006 0.000 0.197 71 R C 0.242 176.325 176.300 -0.362 0.000 0.971 71 R CA 0.400 56.289 56.100 -0.351 0.000 1.030 71 R CB 0.035 30.076 30.300 -0.431 0.000 0.932 71 R HN 0.427 nan 8.270 nan 0.000 0.477 72 Y N 0.175 120.423 120.300 -0.087 0.000 2.299 72 Y HA 0.292 4.839 4.550 -0.005 0.000 0.326 72 Y C 0.412 176.241 175.900 -0.119 0.000 1.164 72 Y CA -0.472 57.552 58.100 -0.126 0.000 1.234 72 Y CB 1.542 39.924 38.460 -0.131 0.000 1.219 72 Y HN -0.241 nan 8.280 nan 0.000 0.497 73 S N 2.488 118.198 115.700 0.018 0.000 2.546 73 S HA 0.430 4.897 4.470 -0.006 0.000 0.272 73 S C -1.979 172.587 174.600 -0.056 0.000 1.140 73 S CA -0.598 57.587 58.200 -0.026 0.000 0.920 73 S CB 1.278 64.454 63.200 -0.039 0.000 1.083 73 S HN 0.426 nan 8.310 nan 0.000 0.476 74 L N 4.212 125.423 121.223 -0.019 0.000 2.277 74 L HA 0.529 4.866 4.340 -0.006 0.000 0.284 74 L C -0.194 176.727 176.870 0.085 0.000 1.028 74 L CA -0.535 54.324 54.840 0.032 0.000 0.835 74 L CB 0.522 42.616 42.059 0.059 0.000 1.215 74 L HN 0.640 nan 8.230 nan 0.000 0.425 75 N N 4.809 123.559 118.700 0.082 0.000 2.739 75 N HA 0.024 4.760 4.740 -0.006 0.000 0.266 75 N C -1.097 174.513 175.510 0.166 0.000 1.168 75 N CA 0.020 53.124 53.050 0.090 0.000 1.055 75 N CB -0.416 38.091 38.487 0.034 0.000 1.393 75 N HN 0.424 nan 8.380 nan 0.000 0.514 76 F N 2.075 122.048 119.950 0.038 0.000 2.404 76 F HA 0.305 4.828 4.527 -0.006 0.000 0.358 76 F C -0.108 175.728 175.800 0.060 0.000 1.120 76 F CA -0.555 57.488 58.000 0.071 0.000 1.144 76 F CB 0.650 39.667 39.000 0.028 0.000 1.133 76 F HN 0.289 nan 8.300 nan 0.000 0.495 77 Q N 6.873 126.389 119.800 -0.474 0.000 2.454 77 Q HA 0.131 4.468 4.340 -0.006 0.000 0.255 77 Q C 0.739 176.399 176.000 -0.566 0.000 1.034 77 Q CA -0.536 55.024 55.803 -0.405 0.000 0.736 77 Q CB 1.923 30.544 28.738 -0.195 0.000 1.210 77 Q HN 0.796 nan 8.270 nan 0.000 0.500 78 K N 1.775 121.808 120.400 -0.612 0.000 2.057 78 K HA -0.173 4.143 4.320 -0.006 0.000 0.207 78 K C 1.685 178.191 176.600 -0.155 0.000 1.049 78 K CA 1.618 57.672 56.287 -0.389 0.000 0.931 78 K CB 0.101 32.530 32.500 -0.119 0.000 0.714 78 K HN 0.624 nan 8.250 nan 0.000 0.440 79 A N 0.843 123.583 122.820 -0.132 0.000 1.930 79 A HA -0.086 4.230 4.320 -0.006 0.000 0.217 79 A C 1.905 179.418 177.584 -0.118 0.000 1.175 79 A CA 1.166 53.152 52.037 -0.084 0.000 0.627 79 A CB -0.243 18.721 19.000 -0.060 0.000 0.815 79 A HN 0.255 nan 8.150 nan 0.000 0.443 80 R N -0.009 120.396 120.500 -0.160 0.000 2.310 80 R HA 0.026 4.362 4.340 -0.006 0.000 0.202 80 R C -0.212 175.926 176.300 -0.269 0.000 0.933 80 R CA 0.502 56.500 56.100 -0.170 0.000 1.054 80 R CB -0.060 30.159 30.300 -0.135 0.000 0.985 80 R HN 0.640 nan 8.270 nan 0.000 0.489 81 K N 0.747 120.924 120.400 -0.371 0.000 3.490 81 K HA -0.192 4.124 4.320 -0.006 0.000 0.273 81 K C -1.075 175.024 176.600 -0.835 0.000 0.916 81 K CA 1.059 56.872 56.287 -0.790 0.000 0.718 81 K CB -2.315 29.646 32.500 -0.897 0.000 1.477 81 K HN 0.232 nan 8.250 nan 0.000 0.452 82 S N -0.969 114.486 115.700 -0.408 0.000 2.536 82 S HA 0.763 5.230 4.470 -0.006 0.000 0.287 82 S C -0.367 174.309 174.600 0.127 0.000 1.101 82 S CA -0.376 57.751 58.200 -0.122 0.000 0.950 82 S CB 2.581 65.735 63.200 -0.077 0.000 1.056 82 S HN 0.892 nan 8.310 nan 0.000 0.481 83 A N 2.876 125.895 122.820 0.331 0.000 3.082 83 A HA 0.564 4.881 4.320 -0.006 0.000 0.328 83 A C -0.656 177.245 177.584 0.528 0.000 1.089 83 A CA -0.813 51.520 52.037 0.493 0.000 0.802 83 A CB -0.315 19.060 19.000 0.625 0.000 1.138 83 A HN 0.715 nan 8.150 nan 0.000 0.474 84 N N 0.712 119.605 118.700 0.322 0.000 2.513 84 N HA 0.341 5.078 4.740 -0.006 0.000 0.268 84 N C -0.384 175.133 175.510 0.012 0.000 1.180 84 N CA -0.204 52.977 53.050 0.219 0.000 0.948 84 N CB 1.174 39.707 38.487 0.077 0.000 1.083 84 N HN 0.577 nan 8.380 nan 0.000 0.455 85 L N 2.660 123.617 121.223 -0.444 0.000 2.305 85 L HA 0.362 4.699 4.340 -0.006 0.000 0.281 85 L C -0.772 175.817 176.870 -0.470 0.000 1.085 85 L CA -0.253 54.076 54.840 -0.852 0.000 0.813 85 L CB 0.893 41.789 42.059 -1.938 0.000 1.157 85 L HN 0.250 nan 8.230 nan 0.000 0.436 86 V N 7.512 127.252 119.914 -0.289 0.000 2.293 86 V HA 0.372 4.488 4.120 -0.006 0.000 0.275 86 V C 0.136 176.141 176.094 -0.149 0.000 1.021 86 V CA -0.343 61.845 62.300 -0.187 0.000 0.815 86 V CB 1.039 32.794 31.823 -0.113 0.000 1.025 86 V HN 0.614 nan 8.190 nan 0.000 0.448 87 I N 5.385 125.853 120.570 -0.170 0.000 2.325 87 I HA 0.379 4.546 4.170 -0.006 0.000 0.291 87 I C 0.688 176.721 176.117 -0.140 0.000 1.019 87 I CA 0.249 61.466 61.300 -0.138 0.000 1.302 87 I CB 1.427 39.343 38.000 -0.140 0.000 1.401 87 I HN 0.651 nan 8.210 nan 0.000 0.485 88 S N 4.580 120.190 115.700 -0.150 0.000 2.681 88 S HA 0.745 5.212 4.470 -0.006 0.000 0.299 88 S C 0.620 175.146 174.600 -0.123 0.000 1.113 88 S CA -0.243 57.885 58.200 -0.119 0.000 1.013 88 S CB 1.859 64.997 63.200 -0.103 0.000 1.076 88 S HN 1.116 nan 8.310 nan 0.000 0.534 89 A N 0.983 123.748 122.820 -0.091 0.000 2.640 89 A HA -0.086 4.230 4.320 -0.006 0.000 0.300 89 A C 0.656 178.193 177.584 -0.078 0.000 1.499 89 A CA 0.546 52.536 52.037 -0.078 0.000 0.759 89 A CB -2.772 16.180 19.000 -0.080 0.000 1.048 89 A HN 2.028 nan 8.150 nan 0.000 0.450 90 S N -0.500 115.158 115.700 -0.071 0.000 2.558 90 S HA 0.381 4.847 4.470 -0.006 0.000 0.293 90 S C 0.181 174.759 174.600 -0.037 0.000 1.292 90 S CA 0.336 58.502 58.200 -0.057 0.000 1.063 90 S CB 0.671 63.844 63.200 -0.046 0.000 0.831 90 S HN 0.730 nan 8.310 nan 0.000 0.499 91 Q N 1.263 121.049 119.800 -0.023 0.000 2.207 91 Q HA 0.476 4.812 4.340 -0.006 0.000 0.237 91 Q C 1.039 177.044 176.000 0.009 0.000 0.998 91 Q CA -0.953 54.844 55.803 -0.011 0.000 0.951 91 Q CB 0.686 29.418 28.738 -0.009 0.000 1.213 91 Q HN 0.629 nan 8.270 nan 0.000 0.499 92 L N 0.004 121.231 121.223 0.007 0.000 2.109 92 L HA -0.004 4.333 4.340 -0.006 0.000 0.207 92 L C 1.653 178.545 176.870 0.037 0.000 1.086 92 L CA 0.969 55.819 54.840 0.016 0.000 0.760 92 L CB -0.394 41.665 42.059 0.001 0.000 0.910 92 L HN 0.861 nan 8.230 nan 0.000 0.437 93 G N -0.821 108.003 108.800 0.039 0.000 3.318 93 G HA2 -0.088 3.869 3.960 -0.006 0.000 0.230 93 G HA3 -0.088 3.869 3.960 -0.006 0.000 0.230 93 G C 0.055 175.013 174.900 0.097 0.000 1.317 93 G CA 0.020 45.154 45.100 0.057 0.000 1.197 93 G HN 0.214 nan 8.290 nan 0.000 0.514 94 D N 0.373 120.843 120.400 0.117 0.000 2.559 94 D HA 0.183 4.820 4.640 -0.006 0.000 0.234 94 D C 0.099 176.556 176.300 0.261 0.000 1.226 94 D CA 0.014 54.144 54.000 0.217 0.000 0.830 94 D CB 0.620 41.523 40.800 0.172 0.000 1.028 94 D HN 0.220 nan 8.370 nan 0.000 0.492 95 S N 0.001 115.792 115.700 0.152 0.000 2.775 95 S HA 0.714 5.181 4.470 -0.006 0.000 0.277 95 S C -0.310 174.320 174.600 0.050 0.000 1.156 95 S CA -0.881 57.389 58.200 0.118 0.000 1.081 95 S CB 1.730 64.974 63.200 0.074 0.000 1.054 95 S HN 0.354 nan 8.310 nan 0.000 0.482 96 A N 3.598 126.420 122.820 0.003 0.000 2.428 96 A HA 0.022 4.339 4.320 -0.006 0.000 0.683 96 A C -0.334 177.223 177.584 -0.045 0.000 0.154 96 A CA -0.545 51.432 52.037 -0.100 0.000 0.065 96 A CB -1.340 17.540 19.000 -0.200 0.000 3.954 96 A HN 0.765 nan 8.150 nan 0.000 0.545 97 M N 2.055 121.599 119.600 -0.094 0.000 2.249 97 M HA 0.508 4.985 4.480 -0.006 0.000 0.351 97 M C -0.441 175.726 176.300 -0.221 0.000 1.180 97 M CA 0.315 55.551 55.300 -0.107 0.000 1.127 97 M CB 0.841 33.375 32.600 -0.111 0.000 1.546 97 M HN 0.658 nan 8.290 nan 0.000 0.461 98 Y N 2.047 122.251 120.300 -0.160 0.000 2.376 98 Y HA 0.466 5.014 4.550 -0.004 0.000 0.340 98 Y C -0.862 175.025 175.900 -0.023 0.000 0.965 98 Y CA -0.431 57.719 58.100 0.084 0.000 1.078 98 Y CB 1.503 40.092 38.460 0.215 0.000 1.193 98 Y HN 0.434 nan 8.280 nan 0.000 0.452 99 F N 2.011 122.273 119.950 0.519 0.000 2.482 99 F HA 0.492 5.016 4.527 -0.005 0.000 0.331 99 F C -0.215 175.625 175.800 0.066 0.000 1.115 99 F CA -0.925 57.283 58.000 0.347 0.000 0.955 99 F CB 1.258 40.520 39.000 0.438 0.000 1.136 99 F HN 0.385 nan 8.300 nan 0.000 0.452 100 c N 3.594 122.088 118.600 -0.176 0.000 2.319 100 c HA 0.915 5.482 4.570 -0.006 0.000 0.335 100 c C -0.234 173.654 174.090 -0.336 0.000 1.274 100 c CA -0.230 55.623 56.329 -0.794 0.000 1.806 100 c CB -0.872 41.085 42.510 -0.922 0.000 2.329 100 c HN 0.890 nan 8.230 nan 0.000 0.524 101 A N 7.419 129.992 122.820 -0.411 0.000 2.393 101 A HA 0.757 5.074 4.320 -0.006 0.000 0.306 101 A C -0.795 176.588 177.584 -0.335 0.000 1.050 101 A CA -0.442 51.289 52.037 -0.509 0.000 0.724 101 A CB 1.304 19.600 19.000 -1.173 0.000 1.248 101 A HN 0.910 nan 8.150 nan 0.000 0.424 102 M N 2.680 122.142 119.600 -0.229 0.000 2.294 102 M HA 0.421 4.897 4.480 -0.006 0.000 0.335 102 M C -0.616 175.657 176.300 -0.045 0.000 1.079 102 M CA -0.604 54.621 55.300 -0.124 0.000 0.982 102 M CB 1.255 33.807 32.600 -0.079 0.000 1.651 102 M HN 0.742 nan 8.290 nan 0.000 0.437 103 R N 4.488 124.993 120.500 0.009 0.000 2.288 103 R HA 0.325 4.662 4.340 -0.006 0.000 0.326 103 R C -1.357 175.078 176.300 0.225 0.000 0.959 103 R CA -0.155 56.042 56.100 0.161 0.000 0.834 103 R CB 0.815 31.298 30.300 0.306 0.000 1.157 103 R HN 0.784 nan 8.270 nan 0.000 0.470 104 E N 3.047 123.390 120.200 0.240 0.000 2.158 104 E HA 0.198 4.545 4.350 -0.006 0.000 0.271 104 E C -0.241 176.485 176.600 0.210 0.000 0.911 104 E CA -0.885 55.654 56.400 0.232 0.000 0.767 104 E CB 1.453 31.242 29.700 0.149 0.000 1.120 104 E HN 0.299 nan 8.360 nan 0.000 0.405 105 D N 2.232 122.751 120.400 0.200 0.000 2.242 105 D HA -0.241 4.396 4.640 -0.006 0.000 0.190 105 D C 1.440 177.816 176.300 0.126 0.000 1.012 105 D CA 2.069 56.159 54.000 0.150 0.000 0.875 105 D CB -0.273 40.606 40.800 0.131 0.000 0.922 105 D HN 0.500 nan 8.370 nan 0.000 0.448 106 T N 0.036 114.667 114.554 0.128 0.000 2.915 106 T HA 0.053 4.400 4.350 -0.006 0.000 0.269 106 T C 1.043 175.819 174.700 0.127 0.000 1.071 106 T CA 0.964 63.129 62.100 0.108 0.000 1.132 106 T CB -0.285 68.638 68.868 0.092 0.000 0.878 106 T HN 0.217 nan 8.240 nan 0.000 0.479 107 G N 1.683 110.591 108.800 0.180 0.000 2.616 107 G HA2 0.283 4.240 3.960 -0.006 0.000 0.268 107 G HA3 0.283 4.240 3.960 -0.006 0.000 0.268 107 G C 0.414 175.405 174.900 0.152 0.000 1.213 107 G CA -0.528 44.726 45.100 0.256 0.000 0.926 107 G HN 0.429 nan 8.290 nan 0.000 0.523 108 N N -1.666 117.095 118.700 0.102 0.000 2.238 108 N HA 0.100 4.836 4.740 -0.006 0.000 0.235 108 N C 0.066 175.521 175.510 -0.092 0.000 1.209 108 N CA -0.298 52.759 53.050 0.012 0.000 0.879 108 N CB 0.472 38.974 38.487 0.026 0.000 1.136 108 N HN 0.810 nan 8.380 nan 0.000 0.517 109 Q N -1.425 118.245 119.800 -0.217 0.000 2.721 109 Q HA 0.291 4.628 4.340 -0.006 0.000 0.282 109 Q C -1.574 174.240 176.000 -0.310 0.000 0.932 109 Q CA -0.865 54.769 55.803 -0.281 0.000 0.816 109 Q CB 0.172 28.706 28.738 -0.341 0.000 1.506 109 Q HN -0.022 nan 8.270 nan 0.000 0.399 110 F N 1.940 121.678 119.950 -0.354 0.000 2.557 110 F HA 0.114 4.638 4.527 -0.005 0.000 0.384 110 F C -0.393 175.187 175.800 -0.367 0.000 1.057 110 F CA -0.277 57.523 58.000 -0.335 0.000 1.169 110 F CB 0.373 39.181 39.000 -0.321 0.000 1.070 110 F HN 0.430 nan 8.300 nan 0.000 0.554 111 Y N 4.358 124.654 120.300 -0.007 0.000 2.425 111 Y HA 0.230 4.777 4.550 -0.006 0.000 0.347 111 Y C -0.213 175.644 175.900 -0.072 0.000 0.976 111 Y CA -0.601 57.511 58.100 0.019 0.000 1.190 111 Y CB 0.074 38.538 38.460 0.007 0.000 1.136 111 Y HN 0.319 nan 8.280 nan 0.000 0.517 112 F N 1.449 121.483 119.950 0.141 0.000 2.385 112 F HA 0.540 5.064 4.527 -0.006 0.000 0.336 112 F C 1.153 177.046 175.800 0.154 0.000 1.100 112 F CA -0.500 57.564 58.000 0.106 0.000 1.116 112 F CB 1.071 40.067 39.000 -0.006 0.000 1.166 112 F HN 0.560 nan 8.300 nan 0.000 0.511 113 G N 0.088 109.101 108.800 0.356 0.000 2.616 113 G HA2 0.297 4.253 3.960 -0.006 0.000 0.268 113 G HA3 0.297 4.253 3.960 -0.006 0.000 0.268 113 G C 0.878 176.017 174.900 0.399 0.000 1.213 113 G CA 0.016 45.286 45.100 0.283 0.000 0.926 113 G HN 0.744 nan 8.290 nan 0.000 0.523 114 T N -2.654 112.054 114.554 0.258 0.000 2.962 114 T HA 0.328 4.674 4.350 -0.006 0.000 0.270 114 T C 1.302 176.128 174.700 0.209 0.000 1.088 114 T CA 1.048 63.296 62.100 0.245 0.000 1.127 114 T CB -0.557 68.394 68.868 0.139 0.000 0.883 114 T HN 2.324 nan 8.240 nan 0.000 0.493 115 G N 1.064 109.889 108.800 0.042 0.000 3.039 115 G HA2 0.121 4.078 3.960 -0.006 0.000 0.686 115 G HA3 0.121 4.078 3.960 -0.006 0.000 0.686 115 G C -0.434 174.344 174.900 -0.204 0.000 1.066 115 G CA -0.598 44.244 45.100 -0.431 0.000 0.774 115 G HN 0.967 nan 8.290 nan 0.000 0.591 116 T N -0.320 114.166 114.554 -0.113 0.000 2.758 116 T HA 0.728 5.075 4.350 -0.006 0.000 0.285 116 T C 0.618 175.314 174.700 -0.008 0.000 0.981 116 T CA 0.080 62.169 62.100 -0.018 0.000 0.965 116 T CB 1.625 70.528 68.868 0.059 0.000 0.927 116 T HN 1.937 nan 8.240 nan 0.000 0.448 117 S N 3.477 119.153 115.700 -0.040 0.000 2.523 117 S HA 0.517 4.983 4.470 -0.006 0.000 0.275 117 S C -0.317 174.248 174.600 -0.058 0.000 1.281 117 S CA -0.985 57.200 58.200 -0.025 0.000 1.050 117 S CB 0.586 63.753 63.200 -0.055 0.000 0.937 117 S HN 0.787 nan 8.310 nan 0.000 0.492 118 L N 3.552 124.784 121.223 0.015 0.000 2.318 118 L HA 0.534 4.871 4.340 -0.006 0.000 0.277 118 L C -0.500 176.328 176.870 -0.070 0.000 1.008 118 L CA -0.052 54.752 54.840 -0.060 0.000 0.846 118 L CB 1.417 43.464 42.059 -0.020 0.000 1.220 118 L HN 0.833 nan 8.230 nan 0.000 0.423 119 T N 3.919 118.336 114.554 -0.228 0.000 2.771 119 T HA 0.473 4.820 4.350 -0.006 0.000 0.291 119 T C -0.076 174.628 174.700 0.008 0.000 0.954 119 T CA -0.474 61.557 62.100 -0.116 0.000 1.045 119 T CB 1.357 70.120 68.868 -0.174 0.000 0.917 119 T HN 0.335 nan 8.240 nan 0.000 0.484 120 V N 5.277 125.222 119.914 0.052 0.000 2.348 120 V HA 0.276 4.393 4.120 -0.006 0.000 0.270 120 V C 0.429 176.571 176.094 0.079 0.000 1.037 120 V CA -0.778 61.561 62.300 0.064 0.000 0.872 120 V CB 0.030 31.876 31.823 0.038 0.000 1.002 120 V HN 0.783 nan 8.190 nan 0.000 0.464 121 I N 8.289 128.924 120.570 0.107 0.000 2.471 121 I HA 0.256 4.423 4.170 -0.006 0.000 0.286 121 I C -1.950 174.173 176.117 0.011 0.000 1.079 121 I CA -1.605 59.738 61.300 0.073 0.000 1.398 121 I CB 0.815 38.862 38.000 0.077 0.000 1.403 121 I HN 0.383 nan 8.210 nan 0.000 0.530 122 P HA 0.091 nan 4.420 nan 0.000 0.279 122 P C -1.052 176.207 177.300 -0.069 0.000 1.239 122 P CA -0.593 62.469 63.100 -0.062 0.000 0.789 122 P CB 0.445 32.081 31.700 -0.108 0.000 0.933 123 N N 3.439 122.101 118.700 -0.064 0.000 2.744 123 N HA 0.038 4.775 4.740 -0.006 0.000 0.290 123 N C 0.162 175.623 175.510 -0.082 0.000 1.206 123 N CA -0.544 52.471 53.050 -0.058 0.000 1.119 123 N CB -0.042 38.420 38.487 -0.042 0.000 1.449 123 N HN 0.312 nan 8.380 nan 0.000 0.514 124 I N 2.118 122.627 120.570 -0.101 0.000 2.752 124 I HA -0.119 4.048 4.170 -0.006 0.000 0.286 124 I C 1.184 177.248 176.117 -0.089 0.000 1.180 124 I CA 0.584 61.800 61.300 -0.140 0.000 1.404 124 I CB 0.648 38.546 38.000 -0.170 0.000 1.389 124 I HN 0.595 nan 8.210 nan 0.000 0.549 125 Q N 5.669 125.417 119.800 -0.085 0.000 2.280 125 Q HA 0.073 4.410 4.340 -0.006 0.000 0.201 125 Q C -0.782 175.228 176.000 0.017 0.000 0.890 125 Q CA 0.254 56.041 55.803 -0.027 0.000 0.947 125 Q CB 0.171 28.897 28.738 -0.020 0.000 1.081 125 Q HN 0.862 nan 8.270 nan 0.000 0.502 126 N N -0.843 117.872 118.700 0.024 0.000 4.099 126 N HA 0.062 4.798 4.740 -0.006 0.000 0.152 126 N C -3.077 172.465 175.510 0.053 0.000 1.436 126 N CA -0.844 52.235 53.050 0.048 0.000 0.953 126 N CB -0.602 37.926 38.487 0.069 0.000 1.748 126 N HN -0.144 nan 8.380 nan 0.000 0.751 127 P HA 0.210 nan 4.420 nan 0.000 0.270 127 P C -1.025 176.307 177.300 0.053 0.000 1.242 127 P CA 0.369 63.486 63.100 0.028 0.000 0.768 127 P CB 0.607 32.324 31.700 0.029 0.000 0.820 128 D N 3.589 124.025 120.400 0.059 0.000 2.483 128 D HA 0.252 4.889 4.640 -0.006 0.000 0.281 128 D C -2.642 173.697 176.300 0.064 0.000 1.174 128 D CA -2.086 51.950 54.000 0.060 0.000 0.938 128 D CB 0.202 41.024 40.800 0.037 0.000 1.002 128 D HN 0.097 nan 8.370 nan 0.000 0.501 129 P HA 0.254 nan 4.420 nan 0.000 0.261 129 P C -0.707 176.627 177.300 0.057 0.000 1.173 129 P CA 0.261 63.435 63.100 0.124 0.000 0.760 129 P CB 0.757 32.583 31.700 0.210 0.000 0.783 130 A N 2.923 125.709 122.820 -0.058 0.000 2.549 130 A HA 0.597 4.914 4.320 -0.006 0.000 0.297 130 A C -1.304 176.019 177.584 -0.436 0.000 1.061 130 A CA -0.523 51.306 52.037 -0.347 0.000 0.690 130 A CB 1.486 20.073 19.000 -0.688 0.000 1.287 130 A HN 0.249 nan 8.150 nan 0.000 0.402 131 V N 3.059 122.594 119.914 -0.631 0.000 2.305 131 V HA 0.348 4.465 4.120 -0.006 0.000 0.275 131 V C -1.214 174.689 176.094 -0.318 0.000 1.020 131 V CA -0.327 61.709 62.300 -0.440 0.000 0.811 131 V CB -0.190 31.254 31.823 -0.631 0.000 1.031 131 V HN 0.740 nan 8.190 nan 0.000 0.439 132 Y N 1.710 122.061 120.300 0.085 0.000 2.374 132 Y HA 0.554 5.101 4.550 -0.006 0.000 0.322 132 Y C 0.598 176.584 175.900 0.144 0.000 1.275 132 Y CA -0.812 57.356 58.100 0.114 0.000 1.307 132 Y CB 0.883 39.406 38.460 0.105 0.000 1.282 132 Y HN 0.497 nan 8.280 nan 0.000 0.509 133 Q N 1.602 121.588 119.800 0.310 0.000 2.394 133 Q HA 0.437 4.773 4.340 -0.006 0.000 0.259 133 Q C -1.931 174.190 176.000 0.202 0.000 1.021 133 Q CA -0.765 55.181 55.803 0.238 0.000 0.805 133 Q CB 0.596 29.448 28.738 0.190 0.000 1.226 133 Q HN 0.595 nan 8.270 nan 0.000 0.476 134 L N 5.149 126.492 121.223 0.200 0.000 2.283 134 L HA 0.332 4.669 4.340 -0.006 0.000 0.287 134 L C 0.099 177.044 176.870 0.124 0.000 1.073 134 L CA 0.047 54.974 54.840 0.146 0.000 0.822 134 L CB 0.667 42.810 42.059 0.140 0.000 1.186 134 L HN 0.555 nan 8.230 nan 0.000 0.436 135 R N 1.113 121.671 120.500 0.097 0.000 2.643 135 R HA 0.280 4.617 4.340 -0.006 0.000 0.270 135 R C -0.555 175.782 176.300 0.061 0.000 1.061 135 R CA -0.821 55.328 56.100 0.081 0.000 1.107 135 R CB 0.145 30.485 30.300 0.066 0.000 0.999 135 R HN 0.396 nan 8.270 nan 0.000 0.460 136 D N 0.695 121.128 120.400 0.055 0.000 2.364 136 D HA -0.079 4.558 4.640 -0.006 0.000 0.236 136 D C 0.732 177.046 176.300 0.023 0.000 1.221 136 D CA 0.260 54.280 54.000 0.035 0.000 0.891 136 D CB 0.741 41.559 40.800 0.031 0.000 1.190 136 D HN 0.575 nan 8.370 nan 0.000 0.449 137 S N -0.108 115.599 115.700 0.011 0.000 2.388 137 S HA -0.014 4.452 4.470 -0.006 0.000 0.223 137 S C 0.849 175.453 174.600 0.007 0.000 1.034 137 S CA 1.424 59.628 58.200 0.007 0.000 0.963 137 S CB 0.048 63.247 63.200 -0.002 0.000 0.827 137 S HN 0.611 nan 8.310 nan 0.000 0.481 138 K N -1.250 119.152 120.400 0.004 0.000 2.936 138 K HA 0.224 4.540 4.320 -0.006 0.000 0.295 138 K C 0.053 176.655 176.600 0.004 0.000 2.816 138 K CA -0.209 56.081 56.287 0.005 0.000 1.509 138 K CB -0.247 32.254 32.500 0.002 0.000 3.074 138 K HN -0.012 nan 8.250 nan 0.000 0.344 139 S N 0.890 116.588 115.700 -0.003 0.000 2.523 139 S HA 0.528 4.995 4.470 -0.006 0.000 0.275 139 S C -0.618 173.974 174.600 -0.013 0.000 1.281 139 S CA 0.600 58.797 58.200 -0.005 0.000 1.050 139 S CB 0.271 63.466 63.200 -0.008 0.000 0.937 139 S HN 0.669 nan 8.310 nan 0.000 0.492 140 S N 3.139 118.835 115.700 -0.008 0.000 3.148 140 S HA -0.045 4.422 4.470 -0.006 0.000 0.233 140 S C -0.100 174.505 174.600 0.009 0.000 0.424 140 S CA -0.034 58.158 58.200 -0.014 0.000 0.704 140 S CB -0.820 62.355 63.200 -0.042 0.000 0.704 140 S HN 0.983 nan 8.310 nan 0.000 0.709 141 D N 2.884 123.297 120.400 0.020 0.000 2.378 141 D HA 0.011 4.647 4.640 -0.006 0.000 0.227 141 D C 0.486 176.820 176.300 0.058 0.000 1.012 141 D CA 0.448 54.472 54.000 0.039 0.000 0.905 141 D CB 0.066 40.890 40.800 0.040 0.000 0.895 141 D HN 0.448 nan 8.370 nan 0.000 0.532 142 K N -0.167 120.265 120.400 0.054 0.000 2.102 142 K HA 0.376 4.693 4.320 -0.006 0.000 0.244 142 K C -0.172 176.492 176.600 0.106 0.000 1.021 142 K CA -0.497 55.842 56.287 0.087 0.000 0.913 142 K CB 1.215 33.750 32.500 0.059 0.000 1.062 142 K HN -0.041 nan 8.250 nan 0.000 0.485 143 S N 0.307 116.107 115.700 0.168 0.000 2.614 143 S HA 0.439 4.906 4.470 -0.006 0.000 0.288 143 S C -1.403 173.383 174.600 0.310 0.000 1.137 143 S CA -0.821 57.510 58.200 0.217 0.000 0.992 143 S CB 0.912 64.267 63.200 0.259 0.000 1.026 143 S HN 0.213 nan 8.310 nan 0.000 0.486 144 V N 4.690 124.769 119.914 0.275 0.000 2.394 144 V HA 0.422 4.539 4.120 -0.006 0.000 0.282 144 V C -0.058 176.259 176.094 0.372 0.000 1.031 144 V CA -0.587 61.915 62.300 0.337 0.000 0.881 144 V CB 0.928 32.882 31.823 0.219 0.000 0.982 144 V HN 1.047 nan 8.190 nan 0.000 0.451 145 c N 6.159 125.044 118.600 0.475 0.000 2.319 145 c HA 0.598 5.165 4.570 -0.006 0.000 0.335 145 c C 0.048 174.439 174.090 0.503 0.000 1.274 145 c CA -0.632 55.976 56.329 0.465 0.000 1.806 145 c CB 0.713 43.532 42.510 0.514 0.000 2.329 145 c HN 0.740 nan 8.230 nan 0.000 0.524 146 L N 5.093 126.566 121.223 0.417 0.000 2.324 146 L HA 0.513 4.849 4.340 -0.006 0.000 0.274 146 L C -0.680 176.361 176.870 0.285 0.000 1.012 146 L CA -0.170 54.895 54.840 0.376 0.000 0.859 146 L CB 0.167 42.416 42.059 0.317 0.000 1.224 146 L HN 0.614 nan 8.230 nan 0.000 0.429 147 F N 4.970 124.914 119.950 -0.011 0.000 2.434 147 F HA 0.583 5.107 4.527 -0.005 0.000 0.358 147 F C 0.143 175.962 175.800 0.031 0.000 1.136 147 F CA 0.204 57.992 58.000 -0.352 0.000 1.157 147 F CB 0.391 38.633 39.000 -1.264 0.000 1.167 147 F HN 0.622 nan 8.300 nan 0.000 0.539 148 T N 3.426 117.878 114.554 -0.170 0.000 2.831 148 T HA 0.310 4.657 4.350 -0.006 0.000 0.287 148 T C -0.174 174.458 174.700 -0.113 0.000 1.070 148 T CA -0.193 61.862 62.100 -0.075 0.000 1.010 148 T CB 1.118 70.040 68.868 0.090 0.000 1.264 148 T HN 0.556 nan 8.240 nan 0.000 0.532 149 D N -0.276 120.012 120.400 -0.188 0.000 3.067 149 D HA -0.153 4.484 4.640 -0.006 0.000 0.216 149 D C 0.193 176.381 176.300 -0.188 0.000 1.162 149 D CA 1.473 55.388 54.000 -0.143 0.000 0.960 149 D CB -1.631 39.200 40.800 0.053 0.000 1.129 149 D HN 0.513 nan 8.370 nan 0.000 0.408 150 F N 1.147 120.919 119.950 -0.297 0.000 2.426 150 F HA 0.376 4.899 4.527 -0.005 0.000 0.309 150 F C 1.063 176.780 175.800 -0.140 0.000 1.246 150 F CA -0.785 57.079 58.000 -0.226 0.000 1.229 150 F CB 0.416 39.187 39.000 -0.382 0.000 1.255 150 F HN -0.161 nan 8.300 nan 0.000 0.558 151 D N -0.684 119.791 120.400 0.125 0.000 2.326 151 D HA 0.180 4.817 4.640 -0.006 0.000 0.251 151 D C 0.396 176.756 176.300 0.100 0.000 1.023 151 D CA -0.731 53.284 54.000 0.024 0.000 0.966 151 D CB 1.447 42.272 40.800 0.040 0.000 1.156 151 D HN 0.547 nan 8.370 nan 0.000 0.494 152 S N -0.240 115.467 115.700 0.013 0.000 2.469 152 S HA -0.143 4.323 4.470 -0.006 0.000 0.238 152 S C 1.530 176.159 174.600 0.049 0.000 0.998 152 S CA 0.734 58.949 58.200 0.024 0.000 0.957 152 S CB -0.147 63.041 63.200 -0.020 0.000 0.764 152 S HN 0.454 nan 8.310 nan 0.000 0.514 153 Q N 1.223 121.058 119.800 0.058 0.000 2.378 153 Q HA 0.024 4.361 4.340 -0.006 0.000 0.205 153 Q C 0.787 176.824 176.000 0.062 0.000 0.954 153 Q CA 0.565 56.391 55.803 0.037 0.000 0.901 153 Q CB -0.797 27.961 28.738 0.032 0.000 0.981 153 Q HN 0.654 nan 8.270 nan 0.000 0.483 154 T N 0.251 114.886 114.554 0.134 0.000 2.767 154 T HA 0.451 4.798 4.350 -0.006 0.000 0.288 154 T C 0.090 174.857 174.700 0.112 0.000 0.963 154 T CA -0.829 61.343 62.100 0.120 0.000 1.019 154 T CB 1.266 70.221 68.868 0.145 0.000 0.923 154 T HN -0.112 nan 8.240 nan 0.000 0.468 155 N N 2.116 120.850 118.700 0.058 0.000 2.430 155 N HA 0.408 5.144 4.740 -0.006 0.000 0.292 155 N C -0.701 174.838 175.510 0.047 0.000 1.051 155 N CA -0.522 52.565 53.050 0.062 0.000 0.917 155 N CB 2.062 40.575 38.487 0.043 0.000 1.164 155 N HN 0.479 nan 8.380 nan 0.000 0.484 156 V N 1.645 121.607 119.914 0.079 0.000 2.406 156 V HA 0.247 4.363 4.120 -0.006 0.000 0.272 156 V C 0.465 176.620 176.094 0.102 0.000 1.043 156 V CA -0.501 61.860 62.300 0.102 0.000 0.915 156 V CB 0.919 32.844 31.823 0.169 0.000 0.988 156 V HN 0.538 nan 8.190 nan 0.000 0.466 157 S N 4.614 120.363 115.700 0.082 0.000 2.541 157 S HA 0.363 4.829 4.470 -0.006 0.000 0.283 157 S C -0.045 174.584 174.600 0.049 0.000 1.196 157 S CA -0.733 57.501 58.200 0.056 0.000 1.062 157 S CB 1.323 64.540 63.200 0.028 0.000 1.009 157 S HN 0.841 nan 8.310 nan 0.000 0.502 158 Q N 2.027 121.844 119.800 0.029 0.000 2.373 158 Q HA 0.197 4.533 4.340 -0.006 0.000 0.255 158 Q C 0.101 176.074 176.000 -0.046 0.000 0.980 158 Q CA -0.354 55.444 55.803 -0.009 0.000 0.882 158 Q CB 0.386 29.123 28.738 -0.001 0.000 1.249 158 Q HN 0.642 nan 8.270 nan 0.000 0.438 159 S N 2.165 117.805 115.700 -0.100 0.000 2.576 159 S HA 0.113 4.579 4.470 -0.006 0.000 0.272 159 S C 0.520 175.063 174.600 -0.096 0.000 1.352 159 S CA -0.472 57.657 58.200 -0.118 0.000 1.021 159 S CB 0.642 63.734 63.200 -0.181 0.000 0.887 159 S HN 0.612 nan 8.310 nan 0.000 0.542 160 K N 0.746 121.096 120.400 -0.082 0.000 2.393 160 K HA 0.137 4.454 4.320 -0.006 0.000 0.193 160 K C -0.252 176.299 176.600 -0.081 0.000 1.026 160 K CA 0.227 56.474 56.287 -0.067 0.000 1.064 160 K CB -0.538 31.932 32.500 -0.049 0.000 0.833 160 K HN 0.843 nan 8.250 nan 0.000 0.521 161 D N -0.277 120.058 120.400 -0.109 0.000 2.177 161 D HA 0.059 4.695 4.640 -0.006 0.000 0.247 161 D C 0.887 177.080 176.300 -0.178 0.000 1.063 161 D CA -0.353 53.574 54.000 -0.122 0.000 0.867 161 D CB 1.828 42.564 40.800 -0.106 0.000 1.168 161 D HN -0.225 nan 8.370 nan 0.000 0.445 162 S N 1.762 117.372 115.700 -0.150 0.000 2.380 162 S HA -0.282 4.184 4.470 -0.006 0.000 0.229 162 S C 0.818 175.240 174.600 -0.297 0.000 1.050 162 S CA 1.675 59.775 58.200 -0.165 0.000 1.100 162 S CB -0.324 62.813 63.200 -0.105 0.000 0.984 162 S HN 0.514 nan 8.310 nan 0.000 0.434 163 D N 0.292 120.504 120.400 -0.313 0.000 2.370 163 D HA 0.298 4.935 4.640 -0.006 0.000 0.230 163 D C -0.904 174.992 176.300 -0.673 0.000 1.143 163 D CA 0.075 53.815 54.000 -0.433 0.000 0.834 163 D CB 0.577 41.244 40.800 -0.222 0.000 0.944 163 D HN 0.142 nan 8.370 nan 0.000 0.504 164 V N 1.436 120.913 119.914 -0.730 0.000 2.444 164 V HA 0.301 4.417 4.120 -0.006 0.000 0.294 164 V C -0.923 174.656 176.094 -0.858 0.000 1.022 164 V CA -0.877 60.970 62.300 -0.754 0.000 0.850 164 V CB 1.102 32.679 31.823 -0.409 0.000 0.992 164 V HN -0.029 nan 8.190 nan 0.000 0.426 165 Y N 5.158 125.013 120.300 -0.742 0.000 2.331 165 Y HA 0.708 5.254 4.550 -0.006 0.000 0.338 165 Y C 0.116 175.480 175.900 -0.892 0.000 0.992 165 Y CA -0.855 56.720 58.100 -0.875 0.000 1.121 165 Y CB 1.312 38.998 38.460 -1.291 0.000 1.184 165 Y HN 0.415 nan 8.280 nan 0.000 0.469 166 I N 3.098 123.451 120.570 -0.362 0.000 2.465 166 I HA 0.331 4.498 4.170 -0.006 0.000 0.291 166 I C 0.595 176.696 176.117 -0.026 0.000 1.014 166 I CA -0.733 60.459 61.300 -0.181 0.000 1.093 166 I CB 2.304 40.236 38.000 -0.114 0.000 1.267 166 I HN 0.767 nan 8.210 nan 0.000 0.431 167 T N 1.051 115.678 114.554 0.122 0.000 4.536 167 T HA 0.262 4.609 4.350 -0.006 0.000 0.337 167 T C -0.350 174.467 174.700 0.195 0.000 1.148 167 T CA 0.185 62.398 62.100 0.189 0.000 0.923 167 T CB 0.659 69.700 68.868 0.287 0.000 1.977 167 T HN 0.583 nan 8.240 nan 0.000 0.477 168 D N -0.634 119.896 120.400 0.217 0.000 2.736 168 D HA 0.279 4.915 4.640 -0.006 0.000 0.223 168 D C -1.412 175.027 176.300 0.232 0.000 1.231 168 D CA -0.819 53.304 54.000 0.204 0.000 0.818 168 D CB 1.497 42.395 40.800 0.164 0.000 1.587 168 D HN 0.781 nan 8.370 nan 0.000 0.463 169 K N 0.933 121.491 120.400 0.264 0.000 2.504 169 K HA 0.218 4.534 4.320 -0.006 0.000 0.278 169 K C -0.461 176.252 176.600 0.189 0.000 1.025 169 K CA -0.284 56.193 56.287 0.317 0.000 1.093 169 K CB 0.107 32.838 32.500 0.385 0.000 0.873 169 K HN 0.325 nan 8.250 nan 0.000 0.483 170 C N 3.456 122.837 119.300 0.134 0.000 2.482 170 C HA 0.392 4.848 4.460 -0.006 0.000 0.317 170 C C -0.539 174.450 174.990 -0.001 0.000 1.197 170 C CA -0.699 58.364 59.018 0.075 0.000 1.432 170 C CB 1.120 28.916 27.740 0.094 0.000 2.062 170 C HN 0.712 nan 8.230 nan 0.000 0.471 171 V N 7.475 127.380 119.914 -0.016 0.000 2.385 171 V HA 0.287 4.404 4.120 -0.006 0.000 0.269 171 V C 0.343 176.403 176.094 -0.057 0.000 1.043 171 V CA -0.036 62.222 62.300 -0.070 0.000 0.906 171 V CB 0.807 32.595 31.823 -0.059 0.000 0.995 171 V HN 0.777 nan 8.190 nan 0.000 0.467 172 L N 4.257 125.430 121.223 -0.084 0.000 2.395 172 L HA 0.444 4.781 4.340 -0.006 0.000 0.269 172 L C 0.057 176.882 176.870 -0.076 0.000 1.133 172 L CA 0.085 54.892 54.840 -0.054 0.000 0.812 172 L CB 0.896 42.933 42.059 -0.036 0.000 1.125 172 L HN 0.584 nan 8.230 nan 0.000 0.452 173 D N 3.111 123.490 120.400 -0.036 0.000 2.469 173 D HA 0.269 4.906 4.640 -0.006 0.000 0.251 173 D C 0.116 176.418 176.300 0.004 0.000 1.173 173 D CA -0.311 53.668 54.000 -0.034 0.000 0.882 173 D CB 1.348 42.132 40.800 -0.025 0.000 1.129 173 D HN 0.386 nan 8.370 nan 0.000 0.549 174 M N 2.785 122.403 119.600 0.031 0.000 2.568 174 M HA 0.111 4.587 4.480 -0.006 0.000 0.226 174 M C 1.543 177.873 176.300 0.050 0.000 1.148 174 M CA -0.156 55.185 55.300 0.068 0.000 1.007 174 M CB 0.150 32.839 32.600 0.148 0.000 1.651 174 M HN 0.351 nan 8.290 nan 0.000 0.488 175 R N 0.039 120.555 120.500 0.027 0.000 2.418 175 R HA -0.362 3.975 4.340 -0.006 0.000 0.161 175 R C 2.015 178.330 176.300 0.025 0.000 0.790 175 R CA 2.670 58.781 56.100 0.019 0.000 0.202 175 R CB -1.788 28.519 30.300 0.011 0.000 0.596 175 R HN 0.445 nan 8.270 nan 0.000 0.227 176 S N -0.614 115.100 115.700 0.023 0.000 2.393 176 S HA -0.206 4.261 4.470 -0.006 0.000 0.234 176 S C 1.484 176.099 174.600 0.025 0.000 1.064 176 S CA 2.051 60.263 58.200 0.020 0.000 1.088 176 S CB -0.052 63.158 63.200 0.015 0.000 0.939 176 S HN 0.341 nan 8.310 nan 0.000 0.448 177 M N 0.436 120.062 119.600 0.042 0.000 2.419 177 M HA 0.224 4.701 4.480 -0.006 0.000 0.252 177 M C 0.342 176.695 176.300 0.087 0.000 1.143 177 M CA 0.294 55.624 55.300 0.051 0.000 0.985 177 M CB -0.398 32.228 32.600 0.043 0.000 1.489 177 M HN 0.256 nan 8.290 nan 0.000 0.484 178 D N -0.130 120.313 120.400 0.072 0.000 2.808 178 D HA -0.236 4.401 4.640 -0.006 0.000 0.195 178 D C 0.003 176.360 176.300 0.096 0.000 1.057 178 D CA 1.121 55.160 54.000 0.065 0.000 1.026 178 D CB -0.934 39.897 40.800 0.052 0.000 1.115 178 D HN 0.376 nan 8.370 nan 0.000 0.421 179 F N 1.650 121.583 119.950 -0.029 0.000 2.471 179 F HA 0.321 4.844 4.527 -0.006 0.000 0.353 179 F C 0.618 176.394 175.800 -0.041 0.000 1.113 179 F CA 0.347 58.325 58.000 -0.036 0.000 1.262 179 F CB 0.561 39.538 39.000 -0.038 0.000 1.146 179 F HN -0.298 nan 8.300 nan 0.000 0.578 180 K N 3.368 123.302 120.400 -0.778 0.000 2.427 180 K HA 0.473 4.790 4.320 -0.006 0.000 0.252 180 K C -1.339 174.718 176.600 -0.905 0.000 0.931 180 K CA -0.938 54.990 56.287 -0.599 0.000 0.793 180 K CB 2.016 34.314 32.500 -0.336 0.000 1.211 180 K HN 0.534 nan 8.250 nan 0.000 0.426 181 S N 2.743 118.113 115.700 -0.550 0.000 2.647 181 S HA 0.343 4.809 4.470 -0.006 0.000 0.300 181 S C -0.877 173.510 174.600 -0.355 0.000 1.129 181 S CA -0.917 57.012 58.200 -0.452 0.000 1.029 181 S CB 0.649 63.749 63.200 -0.167 0.000 1.007 181 S HN 0.546 nan 8.310 nan 0.000 0.484 182 N N 2.713 121.105 118.700 -0.514 0.000 2.530 182 N HA 0.402 5.138 4.740 -0.006 0.000 0.273 182 N C -0.729 174.404 175.510 -0.628 0.000 1.173 182 N CA 0.113 52.759 53.050 -0.673 0.000 0.967 182 N CB 1.469 39.257 38.487 -1.165 0.000 1.109 182 N HN 0.659 nan 8.380 nan 0.000 0.453 183 S N 0.083 115.631 115.700 -0.255 0.000 2.541 183 S HA 0.809 5.276 4.470 -0.006 0.000 0.271 183 S C -1.056 173.697 174.600 0.256 0.000 1.133 183 S CA -0.870 57.350 58.200 0.035 0.000 0.876 183 S CB 2.206 65.434 63.200 0.046 0.000 1.105 183 S HN 0.728 nan 8.310 nan 0.000 0.470 184 A N 1.394 124.397 122.820 0.304 0.000 2.520 184 A HA 0.834 5.151 4.320 -0.006 0.000 0.298 184 A C -1.443 176.397 177.584 0.426 0.000 1.051 184 A CA -0.661 51.589 52.037 0.355 0.000 0.690 184 A CB 1.311 20.532 19.000 0.368 0.000 1.281 184 A HN 0.651 nan 8.150 nan 0.000 0.402 185 V N 0.606 120.806 119.914 0.476 0.000 2.769 185 V HA 0.885 5.002 4.120 -0.006 0.000 0.312 185 V C 0.302 176.731 176.094 0.559 0.000 1.061 185 V CA 0.041 62.667 62.300 0.544 0.000 0.931 185 V CB 1.752 33.870 31.823 0.492 0.000 1.010 185 V HN 1.638 nan 8.190 nan 0.000 0.433 186 A N 3.482 126.634 122.820 0.552 0.000 2.498 186 A HA 1.038 5.354 4.320 -0.006 0.000 0.298 186 A C -1.567 176.276 177.584 0.432 0.000 1.075 186 A CA -0.592 51.590 52.037 0.242 0.000 0.714 186 A CB 1.772 20.700 19.000 -0.120 0.000 1.299 186 A HN 1.407 nan 8.150 nan 0.000 0.407 187 W N -0.196 121.091 121.300 -0.022 0.000 3.005 187 W HA 0.816 5.473 4.660 -0.006 0.000 0.343 187 W C -0.750 175.422 176.519 -0.579 0.000 1.243 187 W CA -0.344 56.885 57.345 -0.194 0.000 1.186 187 W CB 0.843 30.305 29.460 0.003 0.000 1.453 187 W HN 1.202 nan 8.180 nan 0.000 0.575 188 S N -0.230 115.250 115.700 -0.367 0.000 2.595 188 S HA 0.247 4.714 4.470 -0.006 0.000 0.270 188 S C -0.258 174.290 174.600 -0.088 0.000 1.145 188 S CA -0.128 57.832 58.200 -0.400 0.000 0.825 188 S CB 0.751 63.379 63.200 -0.954 0.000 1.107 188 S HN 0.739 nan 8.310 nan 0.000 0.461 189 N N 1.344 120.029 118.700 -0.025 0.000 2.432 189 N HA 0.125 4.862 4.740 -0.006 0.000 0.174 189 N C 0.155 175.678 175.510 0.022 0.000 1.037 189 N CA 0.059 53.129 53.050 0.033 0.000 0.892 189 N CB -0.531 37.991 38.487 0.059 0.000 1.049 189 N HN 0.299 nan 8.380 nan 0.000 0.442 190 K N 1.513 121.904 120.400 -0.015 0.000 2.511 190 K HA 0.058 4.375 4.320 -0.006 0.000 0.280 190 K C 1.133 177.780 176.600 0.079 0.000 1.008 190 K CA 0.146 56.443 56.287 0.017 0.000 1.050 190 K CB 0.442 32.935 32.500 -0.012 0.000 0.889 190 K HN 0.029 nan 8.250 nan 0.000 0.484 191 S N 2.284 118.025 115.700 0.069 0.000 2.399 191 S HA -0.133 4.334 4.470 -0.006 0.000 0.231 191 S C 0.494 175.151 174.600 0.095 0.000 1.022 191 S CA 1.439 59.686 58.200 0.080 0.000 0.983 191 S CB -0.228 63.003 63.200 0.052 0.000 0.803 191 S HN 0.755 nan 8.310 nan 0.000 0.480 192 D N 0.120 120.574 120.400 0.090 0.000 2.676 192 D HA 0.021 4.657 4.640 -0.006 0.000 0.239 192 D C -0.340 176.035 176.300 0.124 0.000 1.213 192 D CA -0.327 53.718 54.000 0.077 0.000 0.835 192 D CB -0.746 40.078 40.800 0.041 0.000 1.009 192 D HN 0.360 nan 8.370 nan 0.000 0.479 193 F N 1.358 121.308 119.950 -0.001 0.000 2.375 193 F HA 0.565 5.089 4.527 -0.006 0.000 0.361 193 F C -0.667 175.149 175.800 0.027 0.000 1.117 193 F CA -0.789 57.210 58.000 -0.001 0.000 1.037 193 F CB 1.309 40.307 39.000 -0.004 0.000 1.192 193 F HN 0.081 nan 8.300 nan 0.000 0.452 194 A N 4.129 126.680 122.820 -0.449 0.000 2.386 194 A HA 0.450 4.767 4.320 -0.006 0.000 0.308 194 A C 0.395 177.664 177.584 -0.525 0.000 1.128 194 A CA -0.602 51.236 52.037 -0.331 0.000 0.789 194 A CB 0.766 19.686 19.000 -0.133 0.000 1.325 194 A HN 0.921 nan 8.150 nan 0.000 0.437 195 c N 0.186 118.661 118.600 -0.208 0.000 2.432 195 c HA 0.115 4.682 4.570 -0.006 0.000 0.282 195 c C 2.951 177.114 174.090 0.121 0.000 1.388 195 c CA 1.173 57.469 56.329 -0.055 0.000 1.777 195 c CB -1.632 40.943 42.510 0.107 0.000 1.882 195 c HN 0.893 nan 8.230 nan 0.000 0.520 196 A N 2.577 125.450 122.820 0.088 0.000 1.851 196 A HA -0.221 4.096 4.320 -0.006 0.000 0.216 196 A C 1.959 179.548 177.584 0.009 0.000 1.195 196 A CA 2.279 54.373 52.037 0.095 0.000 0.622 196 A CB -0.664 18.287 19.000 -0.082 0.000 0.831 196 A HN 0.701 nan 8.150 nan 0.000 0.444 197 N N 0.245 118.875 118.700 -0.116 0.000 2.336 197 N HA 0.243 4.979 4.740 -0.006 0.000 0.189 197 N C 1.282 176.697 175.510 -0.158 0.000 1.113 197 N CA 1.086 54.059 53.050 -0.129 0.000 0.858 197 N CB -0.315 38.091 38.487 -0.134 0.000 0.970 197 N HN 0.339 nan 8.380 nan 0.000 0.471 198 A N 0.411 123.094 122.820 -0.228 0.000 1.908 198 A HA -0.041 4.276 4.320 -0.006 0.000 0.218 198 A C 0.744 178.055 177.584 -0.455 0.000 1.181 198 A CA 0.974 52.781 52.037 -0.383 0.000 0.627 198 A CB -0.692 18.056 19.000 -0.419 0.000 0.818 198 A HN 0.283 nan 8.150 nan 0.000 0.445 199 F N -0.479 119.428 119.950 -0.072 0.000 2.923 199 F HA 0.276 4.800 4.527 -0.005 0.000 0.314 199 F C 0.910 176.632 175.800 -0.129 0.000 1.196 199 F CA -0.613 57.308 58.000 -0.132 0.000 1.320 199 F CB -0.027 38.790 39.000 -0.306 0.000 0.953 199 F HN 0.043 nan 8.300 nan 0.000 0.505 200 N N 0.434 119.136 118.700 0.002 0.000 2.571 200 N HA -0.114 4.623 4.740 -0.006 0.000 0.189 200 N C 1.451 176.942 175.510 -0.032 0.000 1.154 200 N CA 0.545 53.578 53.050 -0.027 0.000 0.907 200 N CB -0.187 38.267 38.487 -0.054 0.000 0.977 200 N HN 0.257 nan 8.380 nan 0.000 0.449 201 N N -0.993 117.691 118.700 -0.025 0.000 2.220 201 N HA 0.119 4.856 4.740 -0.006 0.000 0.195 201 N C -0.827 174.677 175.510 -0.011 0.000 1.123 201 N CA -0.035 53.001 53.050 -0.024 0.000 0.874 201 N CB 0.493 38.960 38.487 -0.034 0.000 0.995 201 N HN -0.158 nan 8.380 nan 0.000 0.498 202 S N 0.042 115.740 115.700 -0.005 0.000 2.593 202 S HA 0.371 4.837 4.470 -0.006 0.000 0.297 202 S C -0.135 174.432 174.600 -0.053 0.000 1.112 202 S CA -0.737 57.450 58.200 -0.021 0.000 1.043 202 S CB 1.737 64.923 63.200 -0.024 0.000 1.054 202 S HN 0.222 nan 8.310 nan 0.000 0.516 203 I N 4.049 124.592 120.570 -0.046 0.000 2.227 203 I HA 0.241 4.408 4.170 -0.006 0.000 0.297 203 I C -0.504 175.578 176.117 -0.058 0.000 1.173 203 I CA -0.611 60.665 61.300 -0.040 0.000 1.356 203 I CB -0.574 37.417 38.000 -0.016 0.000 1.485 203 I HN 0.513 nan 8.210 nan 0.000 0.604 204 I N 5.239 125.745 120.570 -0.107 0.000 2.519 204 I HA 0.504 4.671 4.170 -0.006 0.000 0.287 204 I C -2.204 173.909 176.117 -0.006 0.000 1.047 204 I CA -2.163 59.057 61.300 -0.133 0.000 1.381 204 I CB -0.190 37.616 38.000 -0.324 0.000 1.417 204 I HN 0.252 nan 8.210 nan 0.000 0.540 205 P HA 0.013 nan 4.420 nan 0.000 0.266 205 P C 0.316 177.663 177.300 0.078 0.000 1.193 205 P CA -0.043 63.107 63.100 0.083 0.000 0.770 205 P CB 0.460 32.236 31.700 0.127 0.000 0.836 206 E N 1.532 121.768 120.200 0.060 0.000 2.204 206 E HA -0.152 4.195 4.350 -0.006 0.000 0.195 206 E C 0.618 177.263 176.600 0.075 0.000 0.990 206 E CA 1.237 57.668 56.400 0.051 0.000 0.821 206 E CB -0.411 29.308 29.700 0.033 0.000 0.750 206 E HN 0.625 nan 8.360 nan 0.000 0.477 207 D N 0.733 121.190 120.400 0.095 0.000 2.587 207 D HA 0.011 4.647 4.640 -0.006 0.000 0.233 207 D C -0.372 176.024 176.300 0.159 0.000 1.213 207 D CA -0.175 53.894 54.000 0.115 0.000 0.827 207 D CB -0.306 40.553 40.800 0.099 0.000 1.006 207 D HN -0.271 nan 8.370 nan 0.000 0.490 208 T N 1.468 116.134 114.554 0.186 0.000 2.761 208 T HA 0.116 4.463 4.350 -0.006 0.000 0.296 208 T C -0.134 174.710 174.700 0.240 0.000 0.934 208 T CA -0.449 61.770 62.100 0.198 0.000 1.091 208 T CB 0.267 69.249 68.868 0.190 0.000 0.896 208 T HN 0.105 nan 8.240 nan 0.000 0.515 209 F N 3.652 123.599 119.950 -0.004 0.000 2.529 209 F HA 0.371 4.894 4.527 -0.006 0.000 0.365 209 F C -0.485 175.219 175.800 -0.159 0.000 1.102 209 F CA -0.464 57.531 58.000 -0.009 0.000 1.271 209 F CB 0.198 39.168 39.000 -0.049 0.000 1.120 209 F HN 0.481 nan 8.300 nan 0.000 0.579 210 F N 6.834 126.460 119.950 -0.540 0.000 2.691 210 F HA 0.332 4.856 4.527 -0.006 0.000 0.371 210 F C -2.055 173.508 175.800 -0.395 0.000 1.159 210 F CA -1.710 56.102 58.000 -0.312 0.000 1.174 210 F CB 0.400 39.271 39.000 -0.214 0.000 1.419 210 F HN 0.312 nan 8.300 nan 0.000 0.514 211 P HA 0.443 nan 4.420 nan 0.000 0.281 211 P C -0.526 176.847 177.300 0.121 0.000 1.249 211 P CA -0.239 62.921 63.100 0.099 0.000 0.810 211 P CB 1.905 33.888 31.700 0.472 0.000 1.008 212 S N 0.000 115.758 115.700 0.097 0.000 2.498 212 S HA 0.000 4.467 4.470 -0.006 0.000 0.327 212 S CA 0.000 58.250 58.200 0.083 0.000 1.107 212 S CB 0.000 63.227 63.200 0.045 0.000 0.593 212 S HN 0.000 nan 8.310 nan 0.000 0.517