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 3c6s_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVKVEESGGG LVQPGGSMKI ScVVSGLTFS NYWMSWVRQS PEKGLEWVAE DATA SEQUENCE ISDNYATYYA ESVKGKFTIS RDDSKSRLYL QLRTEDTGIY YcFLPMXXXX DATA SEQUENCE DYWGQGTSVT VSSAKTTPPS VYPLAPGXXX XXXXXSMVTL GcLVKGYFPE DATA SEQUENCE PVTVTWNSGS LSSGVHTFPA VLQSDLYTLS SSVTVPSSTW PSETVTcNVA DATA SEQUENCE HPASSTKVDK KIVPR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.544 176.600 -0.093 0.000 1.382 1 E CA 0.000 56.377 56.400 -0.038 0.000 0.976 1 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 2 V N 2.050 121.866 119.914 -0.162 0.000 2.583 2 V HA 0.318 4.423 4.120 -0.024 0.000 0.287 2 V C 0.185 176.169 176.094 -0.185 0.000 1.051 2 V CA 0.325 62.444 62.300 -0.302 0.000 1.010 2 V CB 0.981 32.359 31.823 -0.741 0.000 0.988 2 V HN 0.414 nan 8.190 nan 0.000 0.478 3 K N 3.805 124.111 120.400 -0.156 0.000 2.397 3 K HA 0.722 5.028 4.320 -0.024 0.000 0.253 3 K C -1.829 174.725 176.600 -0.075 0.000 0.932 3 K CA -0.550 55.691 56.287 -0.077 0.000 0.795 3 K CB 2.117 34.587 32.500 -0.050 0.000 1.159 3 K HN 0.453 nan 8.250 nan 0.000 0.424 4 V N 3.588 123.489 119.914 -0.021 0.000 2.444 4 V HA 0.397 4.503 4.120 -0.024 0.000 0.294 4 V C -0.914 175.199 176.094 0.031 0.000 1.022 4 V CA -0.673 61.623 62.300 -0.005 0.000 0.850 4 V CB 1.490 33.331 31.823 0.029 0.000 0.992 4 V HN 0.871 nan 8.190 nan 0.000 0.426 5 E N 3.225 123.430 120.200 0.009 0.000 2.283 5 E HA 0.478 4.813 4.350 -0.024 0.000 0.258 5 E C -1.081 175.536 176.600 0.029 0.000 0.893 5 E CA -0.546 55.869 56.400 0.025 0.000 0.798 5 E CB 1.712 31.414 29.700 0.004 0.000 1.242 5 E HN 0.767 nan 8.360 nan 0.000 0.414 6 E N 1.231 121.472 120.200 0.069 0.000 2.283 6 E HA 0.494 4.830 4.350 -0.024 0.000 0.267 6 E C -0.701 175.944 176.600 0.076 0.000 1.045 6 E CA -0.231 56.237 56.400 0.114 0.000 0.884 6 E CB 1.633 31.453 29.700 0.200 0.000 1.106 6 E HN 0.493 nan 8.360 nan 0.000 0.408 7 S N -0.729 115.021 115.700 0.084 0.000 2.643 7 S HA 0.710 5.165 4.470 -0.024 0.000 0.270 7 S C 0.533 175.145 174.600 0.019 0.000 1.166 7 S CA -0.523 57.697 58.200 0.033 0.000 0.815 7 S CB 1.430 64.638 63.200 0.014 0.000 1.139 7 S HN 0.987 nan 8.310 nan 0.000 0.472 8 G N -0.589 108.200 108.800 -0.018 0.000 2.176 8 G HA2 0.045 3.991 3.960 -0.024 0.000 0.232 8 G HA3 0.045 3.991 3.960 -0.024 0.000 0.232 8 G C 0.664 175.510 174.900 -0.091 0.000 0.986 8 G CA 0.182 45.254 45.100 -0.047 0.000 0.643 8 G HN 1.527 nan 8.290 nan 0.000 0.522 9 G N -0.571 108.176 108.800 -0.089 0.000 2.651 9 G HA2 0.758 4.704 3.960 -0.024 0.000 0.260 9 G HA3 0.758 4.704 3.960 -0.024 0.000 0.260 9 G C 0.716 175.552 174.900 -0.106 0.000 1.216 9 G CA 1.058 46.089 45.100 -0.116 0.000 0.913 9 G HN 1.765 nan 8.290 nan 0.000 0.535 10 G N -1.573 107.162 108.800 -0.109 0.000 2.398 10 G HA2 0.448 4.393 3.960 -0.024 0.000 0.251 10 G HA3 0.448 4.393 3.960 -0.024 0.000 0.251 10 G C -1.797 173.053 174.900 -0.083 0.000 1.277 10 G CA -0.185 44.853 45.100 -0.102 0.000 0.927 10 G HN 1.289 nan 8.290 nan 0.000 0.477 11 L N 0.171 121.360 121.223 -0.056 0.000 2.334 11 L HA 0.940 5.266 4.340 -0.024 0.000 0.276 11 L C -0.369 176.503 176.870 0.002 0.000 1.014 11 L CA -0.883 53.952 54.840 -0.009 0.000 0.815 11 L CB 1.697 43.778 42.059 0.037 0.000 1.268 11 L HN 1.140 nan 8.230 nan 0.000 0.428 12 V N 3.543 123.468 119.914 0.019 0.000 3.147 12 V HA 0.506 4.612 4.120 -0.024 0.000 0.306 12 V C -1.034 175.085 176.094 0.041 0.000 1.209 12 V CA -0.631 61.678 62.300 0.015 0.000 1.023 12 V CB 2.552 34.363 31.823 -0.019 0.000 1.059 12 V HN 0.896 nan 8.190 nan 0.000 0.435 13 Q N 5.115 124.936 119.800 0.034 0.000 2.352 13 Q HA 0.370 4.696 4.340 -0.024 0.000 0.260 13 Q C -2.441 173.579 176.000 0.034 0.000 0.976 13 Q CA -1.271 54.555 55.803 0.039 0.000 0.881 13 Q CB 0.248 29.001 28.738 0.026 0.000 1.235 13 Q HN 0.496 nan 8.270 nan 0.000 0.419 14 P HA -0.084 nan 4.420 nan 0.000 0.264 14 P C 0.610 177.924 177.300 0.024 0.000 1.179 14 P CA 1.315 64.436 63.100 0.036 0.000 0.763 14 P CB 0.417 32.138 31.700 0.035 0.000 0.806 15 G N 1.231 110.045 108.800 0.023 0.000 2.225 15 G HA2 -0.189 3.757 3.960 -0.024 0.000 0.254 15 G HA3 -0.189 3.757 3.960 -0.024 0.000 0.254 15 G C 0.625 175.530 174.900 0.008 0.000 0.988 15 G CA 0.117 45.225 45.100 0.014 0.000 0.625 15 G HN 0.907 nan 8.290 nan 0.000 0.527 16 G N -0.510 108.294 108.800 0.006 0.000 2.535 16 G HA2 0.639 4.584 3.960 -0.024 0.000 0.282 16 G HA3 0.639 4.584 3.960 -0.024 0.000 0.282 16 G C 0.035 174.924 174.900 -0.017 0.000 1.350 16 G CA 0.751 45.847 45.100 -0.007 0.000 1.039 16 G HN 0.995 nan 8.290 nan 0.000 0.509 17 S N -1.357 114.319 115.700 -0.039 0.000 2.667 17 S HA 0.750 5.206 4.470 -0.024 0.000 0.292 17 S C -0.567 173.971 174.600 -0.103 0.000 1.126 17 S CA -0.486 57.673 58.200 -0.068 0.000 0.881 17 S CB 1.878 65.038 63.200 -0.066 0.000 1.132 17 S HN 0.732 nan 8.310 nan 0.000 0.492 18 M N 1.719 121.223 119.600 -0.160 0.000 2.471 18 M HA 0.504 4.969 4.480 -0.024 0.000 0.284 18 M C -2.283 173.869 176.300 -0.247 0.000 1.203 18 M CA -0.399 54.782 55.300 -0.198 0.000 0.915 18 M CB 1.974 34.428 32.600 -0.244 0.000 1.734 18 M HN 0.581 nan 8.290 nan 0.000 0.485 19 K N 5.270 125.546 120.400 -0.206 0.000 2.502 19 K HA 0.668 4.974 4.320 -0.024 0.000 0.254 19 K C -1.533 174.966 176.600 -0.168 0.000 0.947 19 K CA -0.663 55.509 56.287 -0.192 0.000 0.834 19 K CB 1.132 33.563 32.500 -0.115 0.000 1.112 19 K HN 0.726 nan 8.250 nan 0.000 0.427 20 I N 0.107 120.527 120.570 -0.250 0.000 2.863 20 I HA 0.694 4.850 4.170 -0.024 0.000 0.311 20 I C -0.537 175.595 176.117 0.025 0.000 1.026 20 I CA -0.732 60.456 61.300 -0.187 0.000 1.077 20 I CB 2.088 39.850 38.000 -0.398 0.000 1.262 20 I HN 0.674 nan 8.210 nan 0.000 0.461 21 S N 1.978 117.788 115.700 0.184 0.000 2.596 21 S HA 0.806 5.262 4.470 -0.024 0.000 0.270 21 S C -0.753 173.991 174.600 0.240 0.000 1.155 21 S CA -0.621 57.711 58.200 0.219 0.000 0.827 21 S CB 1.330 64.515 63.200 -0.025 0.000 1.130 21 S HN 1.301 nan 8.310 nan 0.000 0.467 22 c N -0.037 118.596 118.600 0.055 0.000 2.994 22 c HA 0.924 5.480 4.570 -0.024 0.000 0.305 22 c C -0.465 173.541 174.090 -0.140 0.000 1.251 22 c CA -0.728 55.580 56.329 -0.035 0.000 1.478 22 c CB 0.676 43.136 42.510 -0.085 0.000 1.922 22 c HN 1.141 nan 8.230 nan 0.000 0.472 23 V N 2.787 122.627 119.914 -0.124 0.000 2.513 23 V HA 0.812 4.917 4.120 -0.024 0.000 0.299 23 V C -0.577 175.446 176.094 -0.119 0.000 1.035 23 V CA -0.170 62.022 62.300 -0.181 0.000 0.889 23 V CB 1.807 33.533 31.823 -0.161 0.000 0.988 23 V HN 0.961 nan 8.190 nan 0.000 0.440 24 V N 6.340 126.181 119.914 -0.121 0.000 2.513 24 V HA 0.784 4.889 4.120 -0.024 0.000 0.299 24 V C 0.031 176.080 176.094 -0.075 0.000 1.035 24 V CA -0.098 62.174 62.300 -0.047 0.000 0.889 24 V CB 1.965 33.847 31.823 0.099 0.000 0.988 24 V HN 1.091 nan 8.190 nan 0.000 0.440 25 S N 1.746 117.389 115.700 -0.095 0.000 2.632 25 S HA 0.845 5.300 4.470 -0.024 0.000 0.289 25 S C 0.526 175.051 174.600 -0.123 0.000 1.115 25 S CA 0.019 58.166 58.200 -0.090 0.000 0.889 25 S CB 1.923 65.079 63.200 -0.074 0.000 1.116 25 S HN 2.208 nan 8.310 nan 0.000 0.486 26 G N -0.238 108.501 108.800 -0.101 0.000 2.175 26 G HA2 -0.101 3.844 3.960 -0.024 0.000 0.244 26 G HA3 -0.101 3.844 3.960 -0.024 0.000 0.244 26 G C -0.395 174.419 174.900 -0.144 0.000 0.982 26 G CA 0.530 45.562 45.100 -0.113 0.000 0.641 26 G HN 1.715 nan 8.290 nan 0.000 0.527 27 L N -3.876 117.257 121.223 -0.150 0.000 2.502 27 L HA 0.928 5.254 4.340 -0.024 0.000 0.253 27 L C -0.077 176.791 176.870 -0.003 0.000 1.070 27 L CA -1.063 53.703 54.840 -0.124 0.000 0.871 27 L CB 0.607 42.437 42.059 -0.382 0.000 1.487 27 L HN -0.052 nan 8.230 nan 0.000 0.408 28 T N 1.474 116.094 114.554 0.110 0.000 2.863 28 T HA 0.220 4.555 4.350 -0.024 0.000 0.299 28 T C 0.716 175.573 174.700 0.261 0.000 0.973 28 T CA 0.146 62.345 62.100 0.166 0.000 0.994 28 T CB -0.459 68.496 68.868 0.145 0.000 0.961 28 T HN 0.559 nan 8.240 nan 0.000 0.552 29 F N 3.681 123.670 119.950 0.066 0.000 2.120 29 F HA -0.238 4.284 4.527 -0.009 0.000 0.300 29 F C 2.468 178.367 175.800 0.164 0.000 1.095 29 F CA 2.061 60.103 58.000 0.070 0.000 1.249 29 F CB -0.273 38.727 39.000 0.001 0.000 0.995 29 F HN 0.579 nan 8.300 nan 0.000 0.480 30 S N -0.627 115.239 115.700 0.277 0.000 2.493 30 S HA -0.225 4.230 4.470 -0.024 0.000 0.243 30 S C 1.299 175.945 174.600 0.076 0.000 0.991 30 S CA 1.513 59.823 58.200 0.183 0.000 0.957 30 S CB -1.063 62.264 63.200 0.213 0.000 0.756 30 S HN 0.665 nan 8.310 nan 0.000 0.521 31 N N -0.624 118.119 118.700 0.072 0.000 2.280 31 N HA 0.217 4.943 4.740 -0.024 0.000 0.192 31 N C -0.863 174.460 175.510 -0.313 0.000 1.109 31 N CA -0.037 52.958 53.050 -0.092 0.000 0.855 31 N CB 0.258 38.662 38.487 -0.138 0.000 0.974 31 N HN 0.399 nan 8.380 nan 0.000 0.482 32 Y N -0.261 119.939 120.300 -0.168 0.000 2.409 32 Y HA 0.281 4.819 4.550 -0.019 0.000 0.339 32 Y C -0.089 175.768 175.900 -0.072 0.000 1.033 32 Y CA -1.336 56.646 58.100 -0.198 0.000 1.094 32 Y CB 0.741 39.069 38.460 -0.220 0.000 1.210 32 Y HN -0.046 nan 8.280 nan 0.000 0.456 33 W N 3.664 124.926 121.300 -0.062 0.000 2.126 33 W HA 0.329 4.973 4.660 -0.027 0.000 0.346 33 W C -0.407 176.037 176.519 -0.126 0.000 1.279 33 W CA -1.058 56.240 57.345 -0.077 0.000 1.259 33 W CB 0.167 29.589 29.460 -0.063 0.000 1.133 33 W HN 0.230 nan 8.180 nan 0.000 0.592 34 M N 2.099 121.765 119.600 0.111 0.000 2.386 34 M HA 0.298 4.763 4.480 -0.024 0.000 0.293 34 M C -0.261 176.030 176.300 -0.014 0.000 1.120 34 M CA -0.667 54.605 55.300 -0.047 0.000 0.909 34 M CB 1.888 34.423 32.600 -0.107 0.000 1.661 34 M HN 0.444 nan 8.290 nan 0.000 0.452 35 S N 1.124 116.771 115.700 -0.090 0.000 2.618 35 S HA 0.830 5.286 4.470 -0.024 0.000 0.277 35 S C -2.040 172.487 174.600 -0.123 0.000 1.138 35 S CA -0.748 57.462 58.200 0.016 0.000 0.844 35 S CB 1.905 65.272 63.200 0.278 0.000 1.127 35 S HN 0.677 nan 8.310 nan 0.000 0.474 36 W N 0.621 121.954 121.300 0.055 0.000 2.587 36 W HA 0.697 5.340 4.660 -0.029 0.000 0.324 36 W C -1.138 175.448 176.519 0.112 0.000 1.040 36 W CA -0.653 56.768 57.345 0.126 0.000 1.222 36 W CB 2.122 31.671 29.460 0.149 0.000 1.381 36 W HN 0.586 nan 8.180 nan 0.000 0.483 37 V N 4.529 124.711 119.914 0.447 0.000 2.531 37 V HA 0.531 4.637 4.120 -0.024 0.000 0.301 37 V C -0.073 176.239 176.094 0.364 0.000 1.034 37 V CA -1.265 61.252 62.300 0.362 0.000 0.865 37 V CB 1.485 33.489 31.823 0.303 0.000 0.995 37 V HN 0.584 nan 8.190 nan 0.000 0.424 38 R N 3.722 124.298 120.500 0.126 0.000 2.668 38 R HA 0.780 5.105 4.340 -0.024 0.000 0.279 38 R C -0.828 175.505 176.300 0.055 0.000 0.976 38 R CA -0.839 55.184 56.100 -0.129 0.000 0.978 38 R CB 2.111 31.960 30.300 -0.752 0.000 1.133 38 R HN 0.658 nan 8.270 nan 0.000 0.484 39 Q N 1.644 121.482 119.800 0.064 0.000 2.321 39 Q HA 0.334 4.659 4.340 -0.024 0.000 0.270 39 Q C -1.592 174.442 176.000 0.056 0.000 1.032 39 Q CA -0.581 55.292 55.803 0.115 0.000 0.784 39 Q CB 2.092 30.977 28.738 0.245 0.000 1.264 39 Q HN 0.904 nan 8.270 nan 0.000 0.448 40 S N 2.216 117.946 115.700 0.050 0.000 2.570 40 S HA 0.551 5.007 4.470 -0.024 0.000 0.286 40 S C -2.347 172.283 174.600 0.050 0.000 1.099 40 S CA -1.293 56.938 58.200 0.051 0.000 0.913 40 S CB 1.673 64.904 63.200 0.051 0.000 1.085 40 S HN 0.498 nan 8.310 nan 0.000 0.480 41 P HA -0.086 nan 4.420 nan 0.000 0.218 41 P C 1.201 178.526 177.300 0.042 0.000 1.148 41 P CA 1.174 64.302 63.100 0.045 0.000 0.822 41 P CB 0.173 31.904 31.700 0.050 0.000 0.784 42 E N -0.130 120.098 120.200 0.047 0.000 2.112 42 E HA -0.107 4.229 4.350 -0.024 0.000 0.190 42 E C 1.508 178.132 176.600 0.041 0.000 0.979 42 E CA 1.270 57.696 56.400 0.043 0.000 0.814 42 E CB -0.221 29.507 29.700 0.048 0.000 0.762 42 E HN -0.052 nan 8.360 nan 0.000 0.460 43 K N -0.587 119.840 120.400 0.044 0.000 2.374 43 K HA 0.276 4.581 4.320 -0.024 0.000 0.202 43 K C 0.835 177.463 176.600 0.046 0.000 1.040 43 K CA 0.499 56.814 56.287 0.046 0.000 1.085 43 K CB 0.902 33.433 32.500 0.052 0.000 0.873 43 K HN 0.237 nan 8.250 nan 0.000 0.539 44 G N 2.092 110.917 108.800 0.042 0.000 2.552 44 G HA2 -0.316 3.630 3.960 -0.024 0.000 0.265 44 G HA3 -0.316 3.630 3.960 -0.024 0.000 0.265 44 G C -0.296 174.636 174.900 0.054 0.000 1.234 44 G CA -0.350 44.772 45.100 0.037 0.000 0.944 44 G HN 0.185 nan 8.290 nan 0.000 0.568 45 L N 1.219 122.473 121.223 0.052 0.000 2.361 45 L HA 0.488 4.813 4.340 -0.024 0.000 0.278 45 L C 0.634 177.580 176.870 0.125 0.000 1.113 45 L CA 0.211 55.105 54.840 0.090 0.000 0.849 45 L CB 1.031 43.127 42.059 0.062 0.000 1.155 45 L HN 0.645 nan 8.230 nan 0.000 0.452 46 E N 3.836 124.131 120.200 0.160 0.000 2.279 46 E HA 0.092 4.428 4.350 -0.024 0.000 0.252 46 E C -1.349 175.415 176.600 0.273 0.000 0.894 46 E CA -0.764 55.750 56.400 0.189 0.000 0.785 46 E CB 1.062 30.837 29.700 0.124 0.000 1.237 46 E HN 0.492 nan 8.360 nan 0.000 0.418 47 W N 5.840 127.217 121.300 0.128 0.000 2.251 47 W HA 0.126 4.772 4.660 -0.024 0.000 0.327 47 W C 0.464 177.099 176.519 0.193 0.000 1.361 47 W CA 0.252 57.699 57.345 0.170 0.000 1.234 47 W CB 0.848 30.396 29.460 0.148 0.000 1.212 47 W HN 0.364 nan 8.180 nan 0.000 0.557 48 V N 2.479 122.224 119.914 -0.282 0.000 3.473 48 V HA 0.668 4.774 4.120 -0.024 0.000 0.253 48 V C 0.376 176.168 176.094 -0.502 0.000 1.340 48 V CA 0.337 62.500 62.300 -0.228 0.000 1.103 48 V CB -0.586 31.344 31.823 0.178 0.000 0.881 48 V HN 0.948 nan 8.190 nan 0.000 0.451 49 A N -0.075 122.299 122.820 -0.743 0.000 2.594 49 A HA 0.807 5.113 4.320 -0.024 0.000 0.296 49 A C -1.163 176.170 177.584 -0.419 0.000 1.061 49 A CA -0.247 51.450 52.037 -0.567 0.000 0.689 49 A CB 1.908 20.895 19.000 -0.022 0.000 1.280 49 A HN 0.432 nan 8.150 nan 0.000 0.406 50 E N 0.859 120.914 120.200 -0.243 0.000 2.356 50 E HA 0.754 5.090 4.350 -0.024 0.000 0.275 50 E C -1.617 175.001 176.600 0.030 0.000 0.904 50 E CA -0.490 55.959 56.400 0.082 0.000 0.757 50 E CB 2.065 32.022 29.700 0.428 0.000 1.232 50 E HN 0.794 nan 8.360 nan 0.000 0.442 51 I N 1.597 122.198 120.570 0.052 0.000 3.322 51 I HA 0.264 4.420 4.170 -0.024 0.000 0.313 51 I C 0.566 176.702 176.117 0.032 0.000 1.129 51 I CA -0.030 61.291 61.300 0.035 0.000 0.963 51 I CB 1.843 39.890 38.000 0.077 0.000 1.273 51 I HN 0.882 nan 8.210 nan 0.000 0.473 52 S N 0.444 116.013 115.700 -0.218 0.000 2.434 52 S HA -0.315 4.140 4.470 -0.024 0.000 0.303 52 S C 0.579 175.125 174.600 -0.091 0.000 1.373 52 S CA 2.062 60.194 58.200 -0.115 0.000 1.298 52 S CB -1.544 61.625 63.200 -0.052 0.000 1.581 52 S HN 0.796 nan 8.310 nan 0.000 0.788 53 D N 1.984 122.318 120.400 -0.110 0.000 2.427 53 D HA 0.249 4.874 4.640 -0.024 0.000 0.224 53 D C 0.252 176.509 176.300 -0.072 0.000 1.157 53 D CA 0.108 54.073 54.000 -0.058 0.000 0.828 53 D CB -0.616 40.170 40.800 -0.022 0.000 0.974 53 D HN 0.752 nan 8.370 nan 0.000 0.498 54 N N 0.645 119.270 118.700 -0.124 0.000 2.716 54 N HA -0.279 4.446 4.740 -0.024 0.000 0.250 54 N C -0.700 174.823 175.510 0.021 0.000 1.033 54 N CA -0.051 52.952 53.050 -0.079 0.000 0.727 54 N CB -1.414 37.067 38.487 -0.009 0.000 0.950 54 N HN 0.246 nan 8.380 nan 0.000 0.541 55 Y N -3.547 116.759 120.300 0.009 0.000 3.225 55 Y HA -0.313 4.223 4.550 -0.024 0.000 0.211 55 Y C 1.152 177.020 175.900 -0.052 0.000 1.223 55 Y CA 0.282 58.384 58.100 0.002 0.000 1.284 55 Y CB -2.188 36.290 38.460 0.030 0.000 1.367 55 Y HN 0.476 nan 8.280 nan 0.000 0.566 56 A N 0.636 123.462 122.820 0.010 0.000 2.587 56 A HA 0.390 4.695 4.320 -0.024 0.000 0.233 56 A C 0.934 178.327 177.584 -0.319 0.000 1.049 56 A CA 0.860 52.802 52.037 -0.159 0.000 0.754 56 A CB 0.081 18.992 19.000 -0.148 0.000 0.977 56 A HN 0.714 nan 8.150 nan 0.000 0.509 57 T N -0.347 113.879 114.554 -0.547 0.000 2.907 57 T HA 0.740 5.075 4.350 -0.024 0.000 0.292 57 T C -0.911 173.216 174.700 -0.954 0.000 1.043 57 T CA -0.571 61.193 62.100 -0.561 0.000 1.003 57 T CB 1.167 69.894 68.868 -0.236 0.000 1.084 57 T HN 0.521 nan 8.240 nan 0.000 0.483 58 Y N -0.316 119.794 120.300 -0.316 0.000 2.504 58 Y HA 0.646 5.181 4.550 -0.025 0.000 0.344 58 Y C -1.213 174.389 175.900 -0.498 0.000 1.023 58 Y CA -1.230 56.781 58.100 -0.147 0.000 1.020 58 Y CB 2.004 40.546 38.460 0.137 0.000 1.282 58 Y HN 0.721 nan 8.280 nan 0.000 0.454 59 Y N 0.414 120.836 120.300 0.203 0.000 2.553 59 Y HA 0.734 5.269 4.550 -0.025 0.000 0.347 59 Y C 0.058 176.003 175.900 0.074 0.000 1.019 59 Y CA -1.559 56.527 58.100 -0.024 0.000 1.032 59 Y CB 1.820 40.281 38.460 0.001 0.000 1.284 59 Y HN 0.740 nan 8.280 nan 0.000 0.466 60 A N 1.074 123.959 122.820 0.108 0.000 2.445 60 A HA 0.201 4.507 4.320 -0.024 0.000 0.242 60 A C 1.221 178.902 177.584 0.161 0.000 1.075 60 A CA -0.213 51.972 52.037 0.248 0.000 0.777 60 A CB 0.412 19.526 19.000 0.190 0.000 1.013 60 A HN 0.904 nan 8.150 nan 0.000 0.493 61 E N 1.185 121.479 120.200 0.155 0.000 2.118 61 E HA -0.170 4.166 4.350 -0.024 0.000 0.195 61 E C 2.188 178.798 176.600 0.017 0.000 0.992 61 E CA 2.112 58.565 56.400 0.087 0.000 0.804 61 E CB -0.271 29.478 29.700 0.082 0.000 0.741 61 E HN 0.814 nan 8.360 nan 0.000 0.458 62 S N -0.983 114.720 115.700 0.006 0.000 2.500 62 S HA -0.112 4.344 4.470 -0.024 0.000 0.239 62 S C 1.685 176.185 174.600 -0.167 0.000 0.989 62 S CA 1.066 59.235 58.200 -0.052 0.000 0.951 62 S CB -0.130 63.055 63.200 -0.026 0.000 0.759 62 S HN 0.229 nan 8.310 nan 0.000 0.523 63 V N -3.429 116.349 119.914 -0.228 0.000 3.398 63 V HA 0.412 4.517 4.120 -0.024 0.000 0.298 63 V C 0.112 175.990 176.094 -0.359 0.000 1.496 63 V CA -0.788 61.214 62.300 -0.496 0.000 1.044 63 V CB -0.424 30.849 31.823 -0.917 0.000 0.880 63 V HN 0.159 nan 8.190 nan 0.000 0.443 64 K N 1.835 122.121 120.400 -0.190 0.000 2.489 64 K HA 0.378 4.683 4.320 -0.024 0.000 0.278 64 K C 1.381 177.851 176.600 -0.218 0.000 1.000 64 K CA 1.048 57.203 56.287 -0.220 0.000 1.012 64 K CB 0.451 32.909 32.500 -0.069 0.000 0.903 64 K HN 0.715 nan 8.250 nan 0.000 0.485 65 G N 2.596 111.238 108.800 -0.264 0.000 2.320 65 G HA2 -0.356 3.589 3.960 -0.024 0.000 0.242 65 G HA3 -0.356 3.589 3.960 -0.024 0.000 0.242 65 G C 1.062 175.882 174.900 -0.134 0.000 1.033 65 G CA 0.621 45.620 45.100 -0.169 0.000 0.620 65 G HN 0.621 nan 8.290 nan 0.000 0.517 66 K N -1.038 119.275 120.400 -0.144 0.000 2.244 66 K HA 0.386 4.691 4.320 -0.024 0.000 0.200 66 K C 0.076 176.815 176.600 0.232 0.000 1.052 66 K CA 0.316 56.596 56.287 -0.011 0.000 0.980 66 K CB 0.180 32.619 32.500 -0.102 0.000 0.838 66 K HN 0.218 nan 8.250 nan 0.000 0.481 67 F N 0.441 120.276 119.950 -0.191 0.000 2.492 67 F HA 0.363 4.877 4.527 -0.021 0.000 0.327 67 F C -0.112 175.581 175.800 -0.178 0.000 1.079 67 F CA -1.194 56.725 58.000 -0.134 0.000 0.967 67 F CB 2.043 41.031 39.000 -0.020 0.000 1.169 67 F HN -0.339 nan 8.300 nan 0.000 0.472 68 T N 4.241 118.882 114.554 0.144 0.000 2.890 68 T HA 0.471 4.807 4.350 -0.024 0.000 0.295 68 T C -0.561 174.279 174.700 0.233 0.000 0.993 68 T CA -0.360 61.849 62.100 0.183 0.000 0.979 68 T CB 1.390 70.291 68.868 0.056 0.000 0.967 68 T HN 0.489 nan 8.240 nan 0.000 0.441 69 I N 3.620 124.410 120.570 0.366 0.000 2.428 69 I HA 0.705 4.860 4.170 -0.024 0.000 0.296 69 I C -0.140 176.107 176.117 0.216 0.000 0.985 69 I CA 0.051 61.516 61.300 0.276 0.000 1.260 69 I CB 0.835 38.975 38.000 0.233 0.000 1.389 69 I HN 0.817 nan 8.210 nan 0.000 0.484 70 S N 6.838 122.691 115.700 0.255 0.000 2.588 70 S HA 0.714 5.169 4.470 -0.024 0.000 0.269 70 S C -1.125 173.654 174.600 0.298 0.000 1.157 70 S CA -1.086 57.233 58.200 0.199 0.000 0.824 70 S CB 2.039 65.319 63.200 0.133 0.000 1.126 70 S HN 0.874 nan 8.310 nan 0.000 0.464 71 R N 0.092 120.699 120.500 0.178 0.000 2.698 71 R HA 0.710 5.036 4.340 -0.024 0.000 0.275 71 R C -2.210 174.181 176.300 0.152 0.000 1.001 71 R CA -0.714 55.526 56.100 0.233 0.000 0.896 71 R CB 1.633 32.093 30.300 0.267 0.000 1.218 71 R HN 0.568 nan 8.270 nan 0.000 0.462 72 D N 1.370 121.890 120.400 0.199 0.000 2.408 72 D HA 0.165 4.790 4.640 -0.024 0.000 0.261 72 D C -0.350 175.998 176.300 0.080 0.000 1.190 72 D CA -0.382 53.692 54.000 0.125 0.000 0.910 72 D CB 1.338 42.241 40.800 0.172 0.000 1.097 72 D HN 0.497 nan 8.370 nan 0.000 0.522 73 D N 0.732 121.254 120.400 0.203 0.000 2.218 73 D HA -0.158 4.468 4.640 -0.024 0.000 0.204 73 D C 1.965 178.340 176.300 0.126 0.000 0.976 73 D CA 1.013 55.196 54.000 0.306 0.000 0.853 73 D CB 0.218 41.232 40.800 0.358 0.000 0.939 73 D HN 0.475 nan 8.370 nan 0.000 0.481 74 S N -0.070 115.673 115.700 0.071 0.000 2.428 74 S HA -0.049 4.407 4.470 -0.024 0.000 0.230 74 S C 1.569 176.151 174.600 -0.030 0.000 1.014 74 S CA 0.588 58.807 58.200 0.032 0.000 0.957 74 S CB -0.037 63.186 63.200 0.038 0.000 0.784 74 S HN 0.164 nan 8.310 nan 0.000 0.499 75 K N 0.797 121.146 120.400 -0.085 0.000 2.358 75 K HA 0.316 4.621 4.320 -0.024 0.000 0.197 75 K C -0.075 176.334 176.600 -0.319 0.000 1.025 75 K CA 0.312 56.513 56.287 -0.144 0.000 1.104 75 K CB 0.297 32.742 32.500 -0.092 0.000 0.855 75 K HN 0.247 nan 8.250 nan 0.000 0.531 76 S N 1.345 116.736 115.700 -0.516 0.000 3.614 76 S HA -0.192 4.263 4.470 -0.024 0.000 0.360 76 S C -0.216 173.527 174.600 -1.429 0.000 1.023 76 S CA 0.775 58.299 58.200 -1.126 0.000 1.114 76 S CB -1.057 61.845 63.200 -0.497 0.000 0.907 76 S HN 0.470 nan 8.310 nan 0.000 0.470 77 R N 0.063 119.847 120.500 -1.193 0.000 2.621 77 R HA 0.722 5.047 4.340 -0.024 0.000 0.292 77 R C -1.030 174.976 176.300 -0.490 0.000 0.969 77 R CA -0.858 54.809 56.100 -0.722 0.000 0.887 77 R CB 0.868 30.848 30.300 -0.533 0.000 1.180 77 R HN 0.199 nan 8.270 nan 0.000 0.450 78 L N 3.891 124.935 121.223 -0.298 0.000 2.334 78 L HA 0.561 4.887 4.340 -0.024 0.000 0.276 78 L C -1.707 175.057 176.870 -0.177 0.000 1.014 78 L CA -0.344 54.472 54.840 -0.039 0.000 0.815 78 L CB 1.391 43.501 42.059 0.085 0.000 1.268 78 L HN 0.604 nan 8.230 nan 0.000 0.428 79 Y N 4.113 124.624 120.300 0.353 0.000 2.536 79 Y HA 0.697 5.233 4.550 -0.023 0.000 0.347 79 Y C -0.977 175.081 175.900 0.263 0.000 1.000 79 Y CA -0.882 57.387 58.100 0.281 0.000 1.051 79 Y CB 1.969 40.486 38.460 0.095 0.000 1.259 79 Y HN 0.465 nan 8.280 nan 0.000 0.468 80 L N 2.639 123.889 121.223 0.046 0.000 2.404 80 L HA 0.533 4.858 4.340 -0.024 0.000 0.272 80 L C -1.026 175.634 176.870 -0.349 0.000 0.980 80 L CA -0.589 54.040 54.840 -0.351 0.000 0.836 80 L CB 1.615 42.961 42.059 -1.189 0.000 1.238 80 L HN 0.697 nan 8.230 nan 0.000 0.408 81 Q N 4.380 124.043 119.800 -0.228 0.000 2.230 81 Q HA 0.891 5.217 4.340 -0.024 0.000 0.253 81 Q C -1.854 173.965 176.000 -0.303 0.000 0.919 81 Q CA -0.129 55.540 55.803 -0.222 0.000 0.908 81 Q CB 1.418 30.087 28.738 -0.115 0.000 1.245 81 Q HN 0.719 nan 8.270 nan 0.000 0.437 82 L N 2.511 123.771 121.223 0.062 0.000 2.765 82 L HA 0.489 4.814 4.340 -0.024 0.000 0.254 82 L C -0.935 175.975 176.870 0.067 0.000 0.939 82 L CA -0.734 54.158 54.840 0.088 0.000 0.949 82 L CB 1.907 44.006 42.059 0.066 0.000 1.521 82 L HN 0.642 nan 8.230 nan 0.000 0.434 83 R N -0.317 120.231 120.500 0.079 0.000 2.873 83 R HA 0.469 4.795 4.340 -0.024 0.000 0.264 83 R C 0.814 177.164 176.300 0.082 0.000 1.026 83 R CA -0.124 56.015 56.100 0.065 0.000 1.002 83 R CB 1.774 32.105 30.300 0.050 0.000 1.174 83 R HN 0.821 nan 8.270 nan 0.000 0.488 84 T N -1.255 113.344 114.554 0.075 0.000 2.778 84 T HA -0.184 4.152 4.350 -0.024 0.000 0.269 84 T C 1.251 176.010 174.700 0.097 0.000 1.050 84 T CA 1.511 63.663 62.100 0.088 0.000 1.137 84 T CB -0.146 68.769 68.868 0.077 0.000 0.860 84 T HN 0.659 nan 8.240 nan 0.000 0.468 85 E N 1.539 121.791 120.200 0.086 0.000 2.478 85 E HA -0.073 4.263 4.350 -0.024 0.000 0.198 85 E C 0.950 177.622 176.600 0.120 0.000 1.046 85 E CA 0.598 57.051 56.400 0.088 0.000 0.870 85 E CB -0.337 29.401 29.700 0.064 0.000 0.818 85 E HN 0.571 nan 8.360 nan 0.000 0.527 86 D N 1.596 122.090 120.400 0.155 0.000 2.349 86 D HA -0.001 4.624 4.640 -0.024 0.000 0.224 86 D C -0.033 176.448 176.300 0.302 0.000 1.029 86 D CA 0.347 54.502 54.000 0.260 0.000 0.879 86 D CB 0.070 41.050 40.800 0.300 0.000 0.906 86 D HN 0.025 nan 8.370 nan 0.000 0.528 87 T N 0.929 115.605 114.554 0.203 0.000 2.867 87 T HA 0.430 4.765 4.350 -0.024 0.000 0.297 87 T C 0.616 175.431 174.700 0.191 0.000 0.989 87 T CA 0.167 62.380 62.100 0.187 0.000 1.159 87 T CB 1.208 70.158 68.868 0.136 0.000 0.928 87 T HN 0.221 nan 8.240 nan 0.000 0.538 88 G N 2.123 111.060 108.800 0.229 0.000 2.349 88 G HA2 0.428 4.373 3.960 -0.024 0.000 0.294 88 G HA3 0.428 4.373 3.960 -0.024 0.000 0.294 88 G C -1.788 173.208 174.900 0.160 0.000 1.380 88 G CA -0.980 44.195 45.100 0.125 0.000 0.811 88 G HN 0.535 nan 8.290 nan 0.000 0.519 89 I N 0.782 121.374 120.570 0.036 0.000 2.325 89 I HA 0.338 4.494 4.170 -0.024 0.000 0.291 89 I C -0.804 175.262 176.117 -0.085 0.000 1.019 89 I CA -1.046 60.237 61.300 -0.028 0.000 1.302 89 I CB 0.372 38.282 38.000 -0.149 0.000 1.401 89 I HN 0.323 nan 8.210 nan 0.000 0.485 90 Y N 6.455 126.709 120.300 -0.077 0.000 2.353 90 Y HA 0.390 4.925 4.550 -0.025 0.000 0.340 90 Y C -0.227 175.772 175.900 0.165 0.000 0.972 90 Y CA -0.426 57.747 58.100 0.122 0.000 1.157 90 Y CB 0.805 39.307 38.460 0.070 0.000 1.157 90 Y HN 0.345 nan 8.280 nan 0.000 0.495 91 Y N 0.981 121.584 120.300 0.506 0.000 2.361 91 Y HA 0.392 4.927 4.550 -0.026 0.000 0.332 91 Y C 0.196 176.246 175.900 0.250 0.000 1.101 91 Y CA -0.941 57.413 58.100 0.423 0.000 1.137 91 Y CB 0.918 39.678 38.460 0.501 0.000 1.207 91 Y HN 0.470 nan 8.280 nan 0.000 0.463 92 c N 4.280 122.903 118.600 0.039 0.000 2.566 92 c HA 0.247 4.802 4.570 -0.024 0.000 0.393 92 c C -0.255 173.797 174.090 -0.063 0.000 1.309 92 c CA -0.510 55.595 56.329 -0.373 0.000 1.801 92 c CB -1.749 40.457 42.510 -0.506 0.000 2.493 92 c HN 0.603 nan 8.230 nan 0.000 0.575 93 F N 5.026 124.756 119.950 -0.367 0.000 2.460 93 F HA 0.604 5.116 4.527 -0.026 0.000 0.341 93 F C -0.948 174.657 175.800 -0.325 0.000 1.130 93 F CA -1.369 56.295 58.000 -0.560 0.000 0.962 93 F CB 0.629 39.120 39.000 -0.849 0.000 1.171 93 F HN 0.316 nan 8.300 nan 0.000 0.436 94 L N 8.912 129.786 121.223 -0.582 0.000 2.282 94 L HA 0.421 4.746 4.340 -0.024 0.000 0.287 94 L C -2.190 174.169 176.870 -0.851 0.000 1.075 94 L CA -1.925 52.627 54.840 -0.481 0.000 0.839 94 L CB 0.190 42.169 42.059 -0.132 0.000 1.219 94 L HN 0.418 nan 8.230 nan 0.000 0.434 95 P HA 0.108 nan 4.420 nan 0.000 0.264 95 P C -0.271 176.793 177.300 -0.393 0.000 1.193 95 P CA 0.218 62.800 63.100 -0.863 0.000 0.763 95 P CB 0.569 32.098 31.700 -0.286 0.000 0.810 102 Y N -0.365 119.923 120.300 -0.019 0.000 2.446 102 Y HA 0.583 5.122 4.550 -0.017 0.000 0.345 102 Y C -0.707 175.208 175.900 0.025 0.000 0.984 102 Y CA -0.972 57.157 58.100 0.049 0.000 1.058 102 Y CB 1.385 39.808 38.460 -0.061 0.000 1.220 102 Y HN -0.257 nan 8.280 nan 0.000 0.455 103 W N 0.619 122.097 121.300 0.297 0.000 2.761 103 W HA 0.702 5.346 4.660 -0.028 0.000 0.340 103 W C 0.400 177.036 176.519 0.195 0.000 1.072 103 W CA -0.877 56.610 57.345 0.235 0.000 1.215 103 W CB 1.811 31.316 29.460 0.074 0.000 1.420 103 W HN 0.728 nan 8.180 nan 0.000 0.519 104 G N 0.845 109.922 108.800 0.462 0.000 2.509 104 G HA2 0.274 4.219 3.960 -0.024 0.000 0.269 104 G HA3 0.274 4.219 3.960 -0.024 0.000 0.269 104 G C 0.334 175.505 174.900 0.451 0.000 1.416 104 G CA -0.288 45.018 45.100 0.344 0.000 1.052 104 G HN 0.460 nan 8.290 nan 0.000 0.542 105 Q N -0.510 119.477 119.800 0.311 0.000 2.282 105 Q HA 0.329 4.654 4.340 -0.024 0.000 0.206 105 Q C 0.670 176.779 176.000 0.183 0.000 0.878 105 Q CA 0.743 56.715 55.803 0.281 0.000 0.944 105 Q CB 0.131 28.961 28.738 0.152 0.000 1.100 105 Q HN 1.809 nan 8.270 nan 0.000 0.509 106 G N 0.676 109.514 108.800 0.063 0.000 2.721 106 G HA2 -0.152 3.794 3.960 -0.024 0.000 0.686 106 G HA3 -0.152 3.794 3.960 -0.024 0.000 0.686 106 G C -1.104 173.742 174.900 -0.090 0.000 1.236 106 G CA -0.142 44.754 45.100 -0.340 0.000 0.786 106 G HN 0.334 nan 8.290 nan 0.000 0.616 107 T N -0.117 114.418 114.554 -0.033 0.000 2.886 107 T HA 0.690 5.026 4.350 -0.024 0.000 0.292 107 T C 0.174 174.883 174.700 0.015 0.000 1.012 107 T CA 0.552 62.655 62.100 0.006 0.000 0.982 107 T CB 1.581 70.475 68.868 0.042 0.000 1.018 107 T HN 1.586 nan 8.240 nan 0.000 0.451 108 S N 2.970 118.660 115.700 -0.018 0.000 2.499 108 S HA 0.680 5.135 4.470 -0.024 0.000 0.279 108 S C -0.742 173.846 174.600 -0.020 0.000 1.219 108 S CA -0.487 57.712 58.200 -0.002 0.000 1.062 108 S CB 0.371 63.548 63.200 -0.038 0.000 0.978 108 S HN 0.584 nan 8.310 nan 0.000 0.489 109 V N 5.049 124.979 119.914 0.028 0.000 2.483 109 V HA 0.471 4.577 4.120 -0.024 0.000 0.297 109 V C -0.224 175.886 176.094 0.026 0.000 1.027 109 V CA -0.619 61.659 62.300 -0.037 0.000 0.855 109 V CB 2.006 33.728 31.823 -0.169 0.000 0.995 109 V HN 0.938 nan 8.190 nan 0.000 0.424 110 T N 4.358 118.908 114.554 -0.006 0.000 2.807 110 T HA 0.613 4.949 4.350 -0.024 0.000 0.279 110 T C -0.533 174.200 174.700 0.056 0.000 0.993 110 T CA -0.421 61.695 62.100 0.027 0.000 0.970 110 T CB 1.729 70.572 68.868 -0.042 0.000 0.950 110 T HN 0.329 nan 8.240 nan 0.000 0.441 111 V N 2.982 122.954 119.914 0.096 0.000 2.376 111 V HA 0.791 4.897 4.120 -0.024 0.000 0.287 111 V C -0.130 176.043 176.094 0.132 0.000 1.015 111 V CA -0.480 61.877 62.300 0.095 0.000 0.834 111 V CB 1.229 33.103 31.823 0.085 0.000 1.001 111 V HN 0.928 nan 8.190 nan 0.000 0.428 112 S N 2.634 118.423 115.700 0.148 0.000 2.552 112 S HA 0.393 4.848 4.470 -0.024 0.000 0.272 112 S C 0.659 175.332 174.600 0.121 0.000 1.150 112 S CA 0.197 58.503 58.200 0.176 0.000 0.849 112 S CB 2.175 65.597 63.200 0.370 0.000 1.113 112 S HN 0.979 nan 8.310 nan 0.000 0.458 113 S N 2.070 117.807 115.700 0.061 0.000 2.575 113 S HA 0.475 4.931 4.470 -0.024 0.000 0.215 113 S C 0.845 175.437 174.600 -0.014 0.000 0.966 113 S CA 0.288 58.503 58.200 0.025 0.000 0.911 113 S CB -0.197 63.006 63.200 0.005 0.000 0.780 113 S HN 1.153 nan 8.310 nan 0.000 0.514 114 A N 1.489 124.262 122.820 -0.078 0.000 2.366 114 A HA 0.620 4.925 4.320 -0.024 0.000 0.249 114 A C 0.087 177.642 177.584 -0.048 0.000 1.084 114 A CA -0.381 51.516 52.037 -0.235 0.000 0.794 114 A CB 0.232 18.789 19.000 -0.738 0.000 1.034 114 A HN 0.396 nan 8.150 nan 0.000 0.491 115 K N 0.252 120.631 120.400 -0.033 0.000 2.087 115 K HA 0.471 4.777 4.320 -0.024 0.000 0.255 115 K C -0.014 176.745 176.600 0.266 0.000 0.988 115 K CA -0.046 56.305 56.287 0.106 0.000 0.915 115 K CB 1.007 33.541 32.500 0.058 0.000 1.043 115 K HN 0.642 nan 8.250 nan 0.000 0.457 116 T N 1.952 116.668 114.554 0.270 0.000 2.888 116 T HA 0.179 4.515 4.350 -0.024 0.000 0.301 116 T C -0.372 174.488 174.700 0.268 0.000 1.001 116 T CA 0.141 62.432 62.100 0.318 0.000 1.147 116 T CB 0.216 69.202 68.868 0.196 0.000 0.931 116 T HN 0.425 nan 8.240 nan 0.000 0.541 117 T N 6.355 121.108 114.554 0.333 0.000 2.879 117 T HA 0.471 4.807 4.350 -0.024 0.000 0.290 117 T C -2.611 172.221 174.700 0.219 0.000 0.993 117 T CA -1.307 60.929 62.100 0.228 0.000 0.975 117 T CB 1.887 70.868 68.868 0.187 0.000 0.981 117 T HN 0.294 nan 8.240 nan 0.000 0.439 118 P HA 0.341 nan 4.420 nan 0.000 0.277 118 P C -2.677 174.617 177.300 -0.010 0.000 1.240 118 P CA -1.867 61.282 63.100 0.083 0.000 0.798 118 P CB -0.299 31.451 31.700 0.083 0.000 0.979 119 P HA 0.125 nan 4.420 nan 0.000 0.274 119 P C -0.563 176.667 177.300 -0.117 0.000 1.231 119 P CA -0.039 63.006 63.100 -0.091 0.000 0.790 119 P CB 0.552 32.096 31.700 -0.261 0.000 0.951 120 S N 0.553 116.163 115.700 -0.150 0.000 2.508 120 S HA 0.408 4.863 4.470 -0.024 0.000 0.284 120 S C -0.046 174.200 174.600 -0.591 0.000 1.192 120 S CA -0.590 57.411 58.200 -0.332 0.000 1.070 120 S CB 0.780 63.805 63.200 -0.292 0.000 1.004 120 S HN 0.214 nan 8.310 nan 0.000 0.493 121 V N 4.153 123.708 119.914 -0.597 0.000 2.448 121 V HA 0.497 4.602 4.120 -0.024 0.000 0.295 121 V C -1.469 174.334 176.094 -0.485 0.000 1.025 121 V CA -0.660 61.351 62.300 -0.482 0.000 0.859 121 V CB 0.734 32.403 31.823 -0.255 0.000 0.988 121 V HN 0.813 nan 8.190 nan 0.000 0.431 122 Y N 5.405 125.711 120.300 0.009 0.000 2.462 122 Y HA 0.609 5.146 4.550 -0.023 0.000 0.346 122 Y C -2.409 173.513 175.900 0.036 0.000 0.976 122 Y CA -3.276 54.838 58.100 0.024 0.000 1.044 122 Y CB 2.035 40.513 38.460 0.031 0.000 1.230 122 Y HN 0.404 nan 8.280 nan 0.000 0.455 123 P HA 0.257 nan 4.420 nan 0.000 0.280 123 P C -0.988 176.400 177.300 0.147 0.000 1.244 123 P CA -0.184 63.011 63.100 0.159 0.000 0.784 123 P CB 1.348 33.137 31.700 0.148 0.000 0.913 124 L N 2.610 123.910 121.223 0.128 0.000 2.277 124 L HA 0.631 4.956 4.340 -0.024 0.000 0.284 124 L C 0.535 177.418 176.870 0.021 0.000 1.028 124 L CA -0.592 54.296 54.840 0.080 0.000 0.835 124 L CB 1.050 43.157 42.059 0.081 0.000 1.215 124 L HN 0.374 nan 8.230 nan 0.000 0.425 125 A N 4.576 127.420 122.820 0.039 0.000 2.355 125 A HA 0.907 5.213 4.320 -0.024 0.000 0.324 125 A C -2.487 175.127 177.584 0.050 0.000 1.117 125 A CA -1.591 50.466 52.037 0.032 0.000 0.785 125 A CB 0.798 19.901 19.000 0.171 0.000 1.254 125 A HN 0.439 nan 8.150 nan 0.000 0.453 126 P HA 0.272 nan 4.420 nan 0.000 0.266 126 P C 0.648 178.005 177.300 0.095 0.000 1.195 126 P CA 0.398 63.541 63.100 0.073 0.000 0.768 126 P CB 0.562 32.325 31.700 0.104 0.000 0.838 137 M N 2.420 122.026 119.600 0.010 0.000 2.478 137 M HA 0.672 5.137 4.480 -0.024 0.000 0.327 137 M C -0.486 175.814 176.300 0.000 0.000 1.187 137 M CA -0.708 54.590 55.300 -0.002 0.000 1.022 137 M CB 1.333 33.923 32.600 -0.017 0.000 1.629 137 M HN 0.186 nan 8.290 nan 0.000 0.461 138 V N 1.533 121.438 119.914 -0.016 0.000 2.656 138 V HA 0.638 4.744 4.120 -0.024 0.000 0.307 138 V C -0.795 175.221 176.094 -0.131 0.000 1.051 138 V CA -0.178 62.103 62.300 -0.032 0.000 0.893 138 V CB 2.307 34.161 31.823 0.053 0.000 0.999 138 V HN 0.952 nan 8.190 nan 0.000 0.426 139 T N 8.001 122.467 114.554 -0.146 0.000 2.794 139 T HA 0.682 5.018 4.350 -0.024 0.000 0.280 139 T C -0.464 174.073 174.700 -0.271 0.000 0.987 139 T CA -0.203 61.775 62.100 -0.202 0.000 0.993 139 T CB 1.013 69.810 68.868 -0.118 0.000 0.939 139 T HN 0.543 nan 8.240 nan 0.000 0.449 140 L N 1.428 122.427 121.223 -0.373 0.000 2.257 140 L HA 0.978 5.303 4.340 -0.024 0.000 0.257 140 L C 0.483 177.211 176.870 -0.238 0.000 1.033 140 L CA -1.084 53.524 54.840 -0.387 0.000 0.835 140 L CB 2.291 43.986 42.059 -0.607 0.000 1.398 140 L HN 0.815 nan 8.230 nan 0.000 0.429 141 G N -0.883 107.910 108.800 -0.011 0.000 2.608 141 G HA2 0.547 4.493 3.960 -0.024 0.000 0.291 141 G HA3 0.547 4.493 3.960 -0.024 0.000 0.291 141 G C -2.309 172.832 174.900 0.402 0.000 1.425 141 G CA -0.315 44.929 45.100 0.241 0.000 0.787 141 G HN 0.560 nan 8.290 nan 0.000 0.484 142 c N -0.130 118.697 118.600 0.378 0.000 2.482 142 c HA 0.669 5.224 4.570 -0.024 0.000 0.317 142 c C -0.493 173.683 174.090 0.144 0.000 1.197 142 c CA -0.598 55.832 56.329 0.170 0.000 1.432 142 c CB 0.726 43.203 42.510 -0.054 0.000 2.062 142 c HN 0.773 nan 8.230 nan 0.000 0.471 143 L N 5.384 126.689 121.223 0.137 0.000 2.264 143 L HA 0.687 5.012 4.340 -0.024 0.000 0.289 143 L C -0.571 176.336 176.870 0.062 0.000 1.044 143 L CA 0.269 55.199 54.840 0.150 0.000 0.807 143 L CB 1.110 43.314 42.059 0.242 0.000 1.192 143 L HN 0.499 nan 8.230 nan 0.000 0.425 144 V N 5.538 125.490 119.914 0.063 0.000 2.313 144 V HA 0.471 4.577 4.120 -0.024 0.000 0.278 144 V C -0.090 176.095 176.094 0.152 0.000 1.017 144 V CA -0.683 61.620 62.300 0.005 0.000 0.823 144 V CB 0.925 32.721 31.823 -0.046 0.000 1.010 144 V HN 0.752 nan 8.190 nan 0.000 0.443 145 K N 3.066 123.525 120.400 0.099 0.000 2.324 145 K HA 0.670 4.975 4.320 -0.024 0.000 0.253 145 K C 0.634 177.333 176.600 0.165 0.000 0.932 145 K CA 0.230 56.617 56.287 0.167 0.000 0.799 145 K CB 1.673 34.294 32.500 0.201 0.000 1.154 145 K HN 0.902 nan 8.250 nan 0.000 0.425 146 G N 2.903 111.786 108.800 0.138 0.000 2.171 146 G HA2 -0.254 3.691 3.960 -0.024 0.000 0.238 146 G HA3 -0.254 3.691 3.960 -0.024 0.000 0.238 146 G C -0.775 174.196 174.900 0.119 0.000 1.039 146 G CA 0.704 45.855 45.100 0.084 0.000 0.759 146 G HN 0.614 nan 8.290 nan 0.000 0.501 147 Y N -1.883 118.444 120.300 0.045 0.000 2.534 147 Y HA 0.887 5.423 4.550 -0.023 0.000 0.329 147 Y C -0.439 175.615 175.900 0.258 0.000 1.154 147 Y CA -3.202 54.892 58.100 -0.010 0.000 1.192 147 Y CB 1.426 39.677 38.460 -0.350 0.000 1.275 147 Y HN 0.413 nan 8.280 nan 0.000 0.491 148 F N 3.177 123.264 119.950 0.227 0.000 2.650 148 F HA 0.617 5.131 4.527 -0.022 0.000 0.310 148 F C -2.977 173.085 175.800 0.437 0.000 1.112 148 F CA -2.280 55.910 58.000 0.316 0.000 0.986 148 F CB 2.362 41.462 39.000 0.166 0.000 1.285 148 F HN 0.455 nan 8.300 nan 0.000 0.440 149 P HA 0.177 nan 4.420 nan 0.000 0.282 149 P C -0.871 176.366 177.300 -0.105 0.000 1.287 149 P CA -0.245 62.322 63.100 -0.889 0.000 0.792 149 P CB 0.955 32.203 31.700 -0.752 0.000 1.163 150 E N 0.484 120.471 120.200 -0.355 0.000 2.438 150 E HA 0.099 4.435 4.350 -0.024 0.000 0.261 150 E C -1.751 174.787 176.600 -0.102 0.000 1.103 150 E CA -0.616 55.656 56.400 -0.213 0.000 0.959 150 E CB -0.405 29.017 29.700 -0.464 0.000 0.958 150 E HN 0.439 nan 8.360 nan 0.000 0.447 151 P HA 0.260 nan 4.420 nan 0.000 0.288 151 P C -0.759 176.557 177.300 0.026 0.000 1.297 151 P CA -0.577 62.513 63.100 -0.016 0.000 0.864 151 P CB 1.215 32.888 31.700 -0.045 0.000 1.237 152 V N -2.998 116.868 119.914 -0.079 0.000 2.919 152 V HA 0.880 4.986 4.120 -0.024 0.000 0.316 152 V C -0.215 175.810 176.094 -0.115 0.000 1.077 152 V CA -0.702 61.491 62.300 -0.178 0.000 0.977 152 V CB 1.189 32.722 31.823 -0.483 0.000 1.039 152 V HN 0.777 nan 8.190 nan 0.000 0.441 153 T N 0.202 114.689 114.554 -0.112 0.000 2.829 153 T HA 0.799 5.134 4.350 -0.024 0.000 0.280 153 T C -0.647 173.980 174.700 -0.121 0.000 0.999 153 T CA -0.648 61.399 62.100 -0.088 0.000 0.983 153 T CB 1.372 70.201 68.868 -0.065 0.000 0.968 153 T HN 0.958 nan 8.240 nan 0.000 0.446 154 V N 3.449 123.296 119.914 -0.112 0.000 2.495 154 V HA 0.777 4.883 4.120 -0.024 0.000 0.298 154 V C 0.601 176.597 176.094 -0.162 0.000 1.031 154 V CA -0.737 61.452 62.300 -0.184 0.000 0.871 154 V CB 1.464 33.174 31.823 -0.189 0.000 0.988 154 V HN 1.276 nan 8.190 nan 0.000 0.432 155 T N -0.071 114.338 114.554 -0.241 0.000 2.907 155 T HA 0.749 5.085 4.350 -0.024 0.000 0.290 155 T C -1.382 173.117 174.700 -0.335 0.000 1.066 155 T CA -0.739 61.270 62.100 -0.152 0.000 1.012 155 T CB 1.935 70.765 68.868 -0.062 0.000 1.184 155 T HN 0.487 nan 8.240 nan 0.000 0.522 156 W N 0.579 121.861 121.300 -0.031 0.000 2.656 156 W HA 0.531 5.177 4.660 -0.023 0.000 0.327 156 W C -0.140 176.369 176.519 -0.018 0.000 1.041 156 W CA -0.433 56.893 57.345 -0.031 0.000 1.229 156 W CB 1.125 30.558 29.460 -0.046 0.000 1.397 156 W HN 0.794 nan 8.180 nan 0.000 0.479 157 N N 2.038 120.859 118.700 0.202 0.000 2.699 157 N HA -0.246 4.480 4.740 -0.024 0.000 0.256 157 N C 0.229 175.781 175.510 0.069 0.000 0.993 157 N CA 1.744 54.867 53.050 0.121 0.000 0.759 157 N CB -1.457 37.111 38.487 0.134 0.000 0.906 157 N HN 0.538 nan 8.380 nan 0.000 0.541 158 S N -3.127 112.590 115.700 0.028 0.000 3.521 158 S HA -0.165 4.290 4.470 -0.024 0.000 0.328 158 S C 1.383 175.996 174.600 0.020 0.000 1.165 158 S CA 1.790 59.994 58.200 0.007 0.000 0.941 158 S CB -1.601 61.604 63.200 0.008 0.000 0.951 158 S HN 1.632 nan 8.310 nan 0.000 0.539 159 G N -0.856 107.971 108.800 0.044 0.000 2.194 159 G HA2 -0.313 3.632 3.960 -0.024 0.000 0.236 159 G HA3 -0.313 3.632 3.960 -0.024 0.000 0.236 159 G C 0.854 175.789 174.900 0.059 0.000 0.987 159 G CA 0.649 45.779 45.100 0.051 0.000 0.635 159 G HN 0.792 nan 8.290 nan 0.000 0.520 160 S N -0.172 115.566 115.700 0.064 0.000 2.368 160 S HA 0.130 4.586 4.470 -0.024 0.000 0.225 160 S C 1.168 175.801 174.600 0.056 0.000 1.030 160 S CA 0.757 58.989 58.200 0.055 0.000 0.999 160 S CB -0.094 63.139 63.200 0.055 0.000 0.844 160 S HN 0.490 nan 8.310 nan 0.000 0.459 161 L N 2.281 123.554 121.223 0.084 0.000 2.261 161 L HA 0.271 4.596 4.340 -0.024 0.000 0.289 161 L C 0.909 177.817 176.870 0.064 0.000 1.059 161 L CA -0.405 54.469 54.840 0.056 0.000 0.816 161 L CB 1.012 43.100 42.059 0.049 0.000 1.191 161 L HN 0.245 nan 8.230 nan 0.000 0.431 162 S N -0.340 115.375 115.700 0.025 0.000 2.741 162 S HA 0.043 4.498 4.470 -0.024 0.000 0.245 162 S C 0.795 175.391 174.600 -0.006 0.000 1.083 162 S CA -0.119 58.097 58.200 0.026 0.000 0.873 162 S CB 0.434 63.650 63.200 0.027 0.000 0.814 162 S HN 0.519 nan 8.310 nan 0.000 0.476 163 S N 0.836 116.523 115.700 -0.021 0.000 2.584 163 S HA 0.515 4.970 4.470 -0.024 0.000 0.273 163 S C 1.213 175.770 174.600 -0.072 0.000 1.311 163 S CA 0.499 58.680 58.200 -0.033 0.000 1.034 163 S CB 0.330 63.516 63.200 -0.022 0.000 0.939 163 S HN 1.758 nan 8.310 nan 0.000 0.513 164 G N 1.398 110.154 108.800 -0.074 0.000 2.153 164 G HA2 -0.187 3.759 3.960 -0.024 0.000 0.252 164 G HA3 -0.187 3.759 3.960 -0.024 0.000 0.252 164 G C -0.075 174.684 174.900 -0.235 0.000 0.994 164 G CA 0.238 45.263 45.100 -0.124 0.000 0.698 164 G HN 1.127 nan 8.290 nan 0.000 0.521 165 V N 2.844 122.639 119.914 -0.197 0.000 2.513 165 V HA 0.805 4.911 4.120 -0.024 0.000 0.299 165 V C 0.239 176.206 176.094 -0.212 0.000 1.035 165 V CA -0.454 61.685 62.300 -0.267 0.000 0.889 165 V CB 1.750 33.514 31.823 -0.097 0.000 0.988 165 V HN 0.603 nan 8.190 nan 0.000 0.440 166 H N 0.727 119.717 119.070 -0.134 0.000 3.046 166 H HA 0.573 5.114 4.556 -0.025 0.000 0.363 166 H C -1.404 173.765 175.328 -0.264 0.000 1.203 166 H CA -0.767 55.146 56.048 -0.225 0.000 1.169 166 H CB 2.044 31.588 29.762 -0.363 0.000 1.851 166 H HN 0.438 nan 8.280 nan 0.000 0.546 167 T N 2.935 117.444 114.554 -0.074 0.000 2.807 167 T HA 0.370 4.705 4.350 -0.024 0.000 0.279 167 T C -0.308 174.336 174.700 -0.094 0.000 0.993 167 T CA -0.499 61.602 62.100 0.001 0.000 0.970 167 T CB 0.535 69.447 68.868 0.074 0.000 0.950 167 T HN 0.272 nan 8.240 nan 0.000 0.441 168 F N 3.086 123.128 119.950 0.152 0.000 2.375 168 F HA 0.420 4.933 4.527 -0.024 0.000 0.333 168 F C -1.714 174.145 175.800 0.099 0.000 1.104 168 F CA -2.372 55.697 58.000 0.116 0.000 1.149 168 F CB 0.179 39.250 39.000 0.118 0.000 1.190 168 F HN 0.326 nan 8.300 nan 0.000 0.533 169 P HA 0.091 nan 4.420 nan 0.000 0.266 169 P C -0.899 176.523 177.300 0.202 0.000 1.193 169 P CA -0.183 63.023 63.100 0.176 0.000 0.770 169 P CB 0.413 32.197 31.700 0.141 0.000 0.836 170 A N 2.615 125.545 122.820 0.183 0.000 2.371 170 A HA 0.393 4.698 4.320 -0.024 0.000 0.257 170 A C -0.249 177.486 177.584 0.252 0.000 1.089 170 A CA -0.283 51.894 52.037 0.233 0.000 0.794 170 A CB 0.313 19.441 19.000 0.212 0.000 1.029 170 A HN 0.443 nan 8.150 nan 0.000 0.488 171 V N 3.625 123.673 119.914 0.223 0.000 2.513 171 V HA 0.564 4.670 4.120 -0.024 0.000 0.299 171 V C -0.881 175.250 176.094 0.061 0.000 1.035 171 V CA -0.787 61.598 62.300 0.143 0.000 0.889 171 V CB 1.430 33.300 31.823 0.078 0.000 0.988 171 V HN 0.885 nan 8.190 nan 0.000 0.440 172 L N 6.312 127.502 121.223 -0.055 0.000 2.275 172 L HA 0.590 4.916 4.340 -0.024 0.000 0.288 172 L C -0.337 176.411 176.870 -0.204 0.000 1.046 172 L CA 0.609 55.240 54.840 -0.348 0.000 0.805 172 L CB 1.205 43.009 42.059 -0.425 0.000 1.193 172 L HN 0.840 nan 8.230 nan 0.000 0.426 173 Q N 2.755 122.426 119.800 -0.215 0.000 2.285 173 Q HA 0.392 4.718 4.340 -0.024 0.000 0.269 173 Q C -0.391 175.518 176.000 -0.151 0.000 1.030 173 Q CA -0.399 55.321 55.803 -0.139 0.000 0.788 173 Q CB 1.704 30.392 28.738 -0.083 0.000 1.266 173 Q HN 0.804 nan 8.270 nan 0.000 0.438 174 S N 3.217 118.837 115.700 -0.132 0.000 3.550 174 S HA -0.177 4.279 4.470 -0.024 0.000 0.372 174 S C -0.226 174.264 174.600 -0.184 0.000 0.966 174 S CA 0.987 59.108 58.200 -0.130 0.000 1.229 174 S CB -1.137 62.007 63.200 -0.094 0.000 0.917 174 S HN 1.005 nan 8.310 nan 0.000 0.496 175 D N -0.788 119.466 120.400 -0.243 0.000 2.811 175 D HA -0.194 4.431 4.640 -0.024 0.000 0.231 175 D C -0.188 175.919 176.300 -0.321 0.000 1.157 175 D CA 1.590 55.373 54.000 -0.362 0.000 0.716 175 D CB -1.009 39.503 40.800 -0.479 0.000 1.077 175 D HN 0.739 nan 8.370 nan 0.000 0.428 176 L N -0.590 120.479 121.223 -0.256 0.000 2.388 176 L HA 0.492 4.818 4.340 -0.024 0.000 0.264 176 L C -0.174 176.489 176.870 -0.344 0.000 0.998 176 L CA -1.063 53.673 54.840 -0.173 0.000 0.817 176 L CB 1.607 43.616 42.059 -0.083 0.000 1.338 176 L HN -0.217 nan 8.230 nan 0.000 0.414 177 Y N -0.038 120.046 120.300 -0.360 0.000 2.419 177 Y HA 0.606 5.143 4.550 -0.022 0.000 0.328 177 Y C 0.238 175.859 175.900 -0.465 0.000 1.162 177 Y CA -0.394 57.385 58.100 -0.534 0.000 1.174 177 Y CB 2.330 40.179 38.460 -1.020 0.000 1.228 177 Y HN 0.391 nan 8.280 nan 0.000 0.473 178 T N 4.477 119.046 114.554 0.026 0.000 2.916 178 T HA 0.678 5.013 4.350 -0.024 0.000 0.298 178 T C -1.437 173.408 174.700 0.242 0.000 1.031 178 T CA -0.680 61.522 62.100 0.169 0.000 0.993 178 T CB 1.152 70.088 68.868 0.114 0.000 1.045 178 T HN 0.469 nan 8.240 nan 0.000 0.454 179 L N -0.301 121.101 121.223 0.298 0.000 2.403 179 L HA 1.021 5.346 4.340 -0.024 0.000 0.253 179 L C -0.633 176.367 176.870 0.216 0.000 1.045 179 L CA -0.770 54.223 54.840 0.254 0.000 0.845 179 L CB 1.594 43.820 42.059 0.279 0.000 1.447 179 L HN 0.500 nan 8.230 nan 0.000 0.411 180 S N -0.415 115.438 115.700 0.255 0.000 2.634 180 S HA 0.848 5.304 4.470 -0.024 0.000 0.296 180 S C -1.089 173.760 174.600 0.415 0.000 1.104 180 S CA -0.573 57.791 58.200 0.273 0.000 0.920 180 S CB 1.781 65.098 63.200 0.195 0.000 1.111 180 S HN 0.883 nan 8.310 nan 0.000 0.493 181 S N 1.145 117.071 115.700 0.376 0.000 2.538 181 S HA 0.709 5.164 4.470 -0.024 0.000 0.288 181 S C -0.842 174.019 174.600 0.435 0.000 1.108 181 S CA -0.556 57.899 58.200 0.425 0.000 0.971 181 S CB 1.137 64.590 63.200 0.422 0.000 1.041 181 S HN 0.769 nan 8.310 nan 0.000 0.483 182 S N 3.082 118.911 115.700 0.214 0.000 2.532 182 S HA 0.817 5.272 4.470 -0.024 0.000 0.301 182 S C -0.917 173.392 174.600 -0.485 0.000 1.083 182 S CA -0.627 57.525 58.200 -0.080 0.000 1.025 182 S CB 1.574 64.773 63.200 -0.002 0.000 1.056 182 S HN 0.889 nan 8.310 nan 0.000 0.494 183 V N 2.698 122.171 119.914 -0.734 0.000 2.709 183 V HA 0.729 4.834 4.120 -0.024 0.000 0.308 183 V C -0.927 174.829 176.094 -0.564 0.000 1.062 183 V CA -0.148 61.625 62.300 -0.878 0.000 0.901 183 V CB 2.204 33.089 31.823 -1.563 0.000 1.003 183 V HN 1.116 nan 8.190 nan 0.000 0.425 184 T N 6.460 120.775 114.554 -0.398 0.000 2.786 184 T HA 0.646 4.981 4.350 -0.024 0.000 0.283 184 T C -0.447 174.131 174.700 -0.204 0.000 0.992 184 T CA -0.271 61.674 62.100 -0.258 0.000 0.954 184 T CB 1.214 69.981 68.868 -0.168 0.000 0.934 184 T HN 1.068 nan 8.240 nan 0.000 0.440 185 V N 1.649 121.462 119.914 -0.169 0.000 3.074 185 V HA 0.819 4.924 4.120 -0.024 0.000 0.314 185 V C -3.069 173.005 176.094 -0.033 0.000 1.117 185 V CA -3.477 58.767 62.300 -0.093 0.000 1.014 185 V CB 1.675 33.450 31.823 -0.080 0.000 1.057 185 V HN 0.438 nan 8.190 nan 0.000 0.438 186 P HA 0.222 nan 4.420 nan 0.000 0.266 186 P C 0.791 178.127 177.300 0.060 0.000 1.195 186 P CA 0.388 63.502 63.100 0.022 0.000 0.768 186 P CB 0.818 32.531 31.700 0.021 0.000 0.838 187 S N 1.747 117.484 115.700 0.062 0.000 2.359 187 S HA -0.179 4.276 4.470 -0.024 0.000 0.224 187 S C 1.961 176.620 174.600 0.098 0.000 1.035 187 S CA 2.082 60.339 58.200 0.095 0.000 1.018 187 S CB -0.886 62.354 63.200 0.066 0.000 0.876 187 S HN 0.709 nan 8.310 nan 0.000 0.448 188 S N 1.804 117.539 115.700 0.059 0.000 2.383 188 S HA -0.179 4.276 4.470 -0.024 0.000 0.229 188 S C 2.093 176.721 174.600 0.047 0.000 1.030 188 S CA 1.754 59.977 58.200 0.037 0.000 1.002 188 S CB -1.382 61.833 63.200 0.024 0.000 0.829 188 S HN 0.742 nan 8.310 nan 0.000 0.467 189 T N -2.991 111.610 114.554 0.079 0.000 2.821 189 T HA -0.071 4.264 4.350 -0.024 0.000 0.267 189 T C 0.293 175.082 174.700 0.150 0.000 1.046 189 T CA 0.606 62.762 62.100 0.094 0.000 1.139 189 T CB -0.598 68.327 68.868 0.095 0.000 0.871 189 T HN 0.654 nan 8.240 nan 0.000 0.454 190 W N 3.105 124.401 121.300 -0.006 0.000 2.632 190 W HA 0.522 5.167 4.660 -0.025 0.000 0.328 190 W C -2.340 174.181 176.519 0.002 0.000 1.044 190 W CA -2.645 54.700 57.345 0.000 0.000 1.225 190 W CB 1.977 31.433 29.460 -0.006 0.000 1.396 190 W HN -0.150 nan 8.180 nan 0.000 0.499 191 P HA -0.091 nan 4.420 nan 0.000 0.245 191 P C 1.257 178.318 177.300 -0.399 0.000 1.212 191 P CA 1.218 63.645 63.100 -1.122 0.000 0.774 191 P CB 0.084 31.128 31.700 -1.094 0.000 0.999 192 S N -0.852 114.723 115.700 -0.209 0.000 2.356 192 S HA -0.097 4.358 4.470 -0.024 0.000 0.223 192 S C 0.970 175.546 174.600 -0.039 0.000 1.032 192 S CA 0.791 58.932 58.200 -0.099 0.000 1.005 192 S CB -0.636 62.531 63.200 -0.054 0.000 0.867 192 S HN 0.094 nan 8.310 nan 0.000 0.449 193 E N 2.313 122.520 120.200 0.013 0.000 2.214 193 E HA 0.361 4.696 4.350 -0.024 0.000 0.274 193 E C -0.296 176.382 176.600 0.130 0.000 0.977 193 E CA -0.266 56.171 56.400 0.063 0.000 0.827 193 E CB 1.520 31.267 29.700 0.078 0.000 1.130 193 E HN 0.541 nan 8.360 nan 0.000 0.394 194 T N -1.523 113.109 114.554 0.130 0.000 2.884 194 T HA 0.408 4.743 4.350 -0.024 0.000 0.298 194 T C 0.223 175.071 174.700 0.247 0.000 0.998 194 T CA -0.710 61.505 62.100 0.191 0.000 1.124 194 T CB 0.551 69.497 68.868 0.129 0.000 0.931 194 T HN 0.103 nan 8.240 nan 0.000 0.531 195 V N 3.275 123.395 119.914 0.343 0.000 2.487 195 V HA 0.624 4.730 4.120 -0.024 0.000 0.298 195 V C 0.071 176.346 176.094 0.301 0.000 1.028 195 V CA -0.690 61.780 62.300 0.283 0.000 0.860 195 V CB 1.956 33.870 31.823 0.152 0.000 0.991 195 V HN 1.160 nan 8.190 nan 0.000 0.427 196 T N 3.444 118.175 114.554 0.294 0.000 2.921 196 T HA 0.377 4.712 4.350 -0.024 0.000 0.297 196 T C -0.418 174.268 174.700 -0.024 0.000 1.013 196 T CA -0.425 61.763 62.100 0.146 0.000 0.990 196 T CB 1.265 70.181 68.868 0.080 0.000 1.023 196 T HN 1.001 nan 8.240 nan 0.000 0.447 197 c N 3.300 121.673 118.600 -0.378 0.000 2.350 197 c HA 0.773 5.328 4.570 -0.024 0.000 0.348 197 c C -0.151 173.651 174.090 -0.480 0.000 1.260 197 c CA -0.988 54.789 56.329 -0.920 0.000 1.966 197 c CB -0.889 40.685 42.510 -1.558 0.000 2.380 197 c HN 0.911 nan 8.230 nan 0.000 0.535 198 N N 2.206 120.644 118.700 -0.437 0.000 2.443 198 N HA 0.595 5.320 4.740 -0.024 0.000 0.269 198 N C -1.163 174.192 175.510 -0.259 0.000 0.985 198 N CA -0.497 52.399 53.050 -0.256 0.000 0.921 198 N CB 1.916 40.299 38.487 -0.172 0.000 1.195 198 N HN 0.639 nan 8.380 nan 0.000 0.492 199 V N 1.195 120.979 119.914 -0.217 0.000 2.459 199 V HA 0.812 4.917 4.120 -0.024 0.000 0.295 199 V C -0.217 175.788 176.094 -0.148 0.000 1.029 199 V CA -0.783 61.395 62.300 -0.203 0.000 0.874 199 V CB 1.335 33.023 31.823 -0.225 0.000 0.985 199 V HN 0.775 nan 8.190 nan 0.000 0.438 200 A N 3.124 125.867 122.820 -0.129 0.000 2.342 200 A HA 0.703 5.008 4.320 -0.024 0.000 0.323 200 A C -0.643 176.909 177.584 -0.054 0.000 1.125 200 A CA -0.496 51.491 52.037 -0.084 0.000 0.785 200 A CB 0.828 19.782 19.000 -0.076 0.000 1.221 200 A HN 0.988 nan 8.150 nan 0.000 0.463 201 H N 4.262 123.240 119.070 -0.152 0.000 2.791 201 H HA 0.275 4.818 4.556 -0.023 0.000 0.272 201 H C -2.256 173.017 175.328 -0.091 0.000 1.188 201 H CA -1.923 54.034 56.048 -0.152 0.000 1.436 201 H CB 1.597 31.265 29.762 -0.158 0.000 1.467 201 H HN 0.382 nan 8.280 nan 0.000 0.500 202 P HA -0.169 nan 4.420 nan 0.000 0.216 202 P C 1.378 178.508 177.300 -0.283 0.000 1.153 202 P CA 1.781 64.757 63.100 -0.207 0.000 0.858 202 P CB 0.197 31.800 31.700 -0.161 0.000 0.789 203 A N -0.299 122.219 122.820 -0.503 0.000 2.019 203 A HA -0.138 4.167 4.320 -0.024 0.000 0.219 203 A C 2.062 179.505 177.584 -0.235 0.000 1.164 203 A CA 2.102 53.912 52.037 -0.379 0.000 0.644 203 A CB -1.190 17.560 19.000 -0.418 0.000 0.805 203 A HN 0.370 nan 8.150 nan 0.000 0.449 204 S N -2.939 112.627 115.700 -0.223 0.000 2.559 204 S HA 0.306 4.762 4.470 -0.024 0.000 0.226 204 S C 0.596 175.190 174.600 -0.009 0.000 1.000 204 S CA 0.677 58.876 58.200 -0.002 0.000 0.948 204 S CB -0.038 63.276 63.200 0.190 0.000 0.870 204 S HN 0.615 nan 8.310 nan 0.000 0.497 205 S N 1.867 117.532 115.700 -0.057 0.000 3.641 205 S HA -0.136 4.320 4.470 -0.024 0.000 0.346 205 S C 0.342 174.933 174.600 -0.016 0.000 1.074 205 S CA 0.941 59.117 58.200 -0.040 0.000 1.026 205 S CB -2.341 60.839 63.200 -0.032 0.000 0.908 205 S HN 1.072 nan 8.310 nan 0.000 0.479 206 T N -0.034 114.523 114.554 0.005 0.000 2.806 206 T HA 0.589 4.925 4.350 -0.024 0.000 0.290 206 T C -0.514 174.173 174.700 -0.020 0.000 0.966 206 T CA -0.640 61.465 62.100 0.007 0.000 1.060 206 T CB 1.847 70.738 68.868 0.038 0.000 0.927 206 T HN 0.305 nan 8.240 nan 0.000 0.485 207 K N 3.133 123.512 120.400 -0.033 0.000 2.545 207 K HA 0.552 4.858 4.320 -0.024 0.000 0.252 207 K C -1.933 174.634 176.600 -0.056 0.000 0.948 207 K CA -0.724 55.533 56.287 -0.050 0.000 0.827 207 K CB 1.883 34.357 32.500 -0.044 0.000 1.128 207 K HN 0.576 nan 8.250 nan 0.000 0.429 208 V N 3.073 122.940 119.914 -0.078 0.000 2.735 208 V HA 0.411 4.517 4.120 -0.024 0.000 0.310 208 V C -1.025 175.010 176.094 -0.099 0.000 1.061 208 V CA -0.866 61.385 62.300 -0.082 0.000 0.913 208 V CB 2.199 33.963 31.823 -0.099 0.000 1.005 208 V HN 0.771 nan 8.190 nan 0.000 0.428 209 D N 2.762 123.115 120.400 -0.079 0.000 2.498 209 D HA 0.543 5.169 4.640 -0.024 0.000 0.247 209 D C -0.748 175.513 176.300 -0.066 0.000 1.070 209 D CA -0.596 53.353 54.000 -0.084 0.000 0.842 209 D CB 2.435 43.204 40.800 -0.052 0.000 1.361 209 D HN 0.380 nan 8.370 nan 0.000 0.484 210 K N 1.614 121.966 120.400 -0.081 0.000 2.559 210 K HA 0.214 4.520 4.320 -0.024 0.000 0.249 210 K C -0.696 175.913 176.600 0.015 0.000 0.958 210 K CA -0.657 55.610 56.287 -0.033 0.000 0.901 210 K CB 1.029 33.498 32.500 -0.052 0.000 1.124 210 K HN 0.137 nan 8.250 nan 0.000 0.437 211 K N 4.999 125.436 120.400 0.061 0.000 2.350 211 K HA 0.172 4.478 4.320 -0.024 0.000 0.279 211 K C -0.279 176.424 176.600 0.172 0.000 1.027 211 K CA -0.441 55.920 56.287 0.124 0.000 0.969 211 K CB 0.464 33.035 32.500 0.118 0.000 0.954 211 K HN 0.543 nan 8.250 nan 0.000 0.474 212 I N 6.495 127.214 120.570 0.249 0.000 2.301 212 I HA 0.075 4.231 4.170 -0.024 0.000 0.292 212 I C 0.244 176.661 176.117 0.501 0.000 1.046 212 I CA -0.488 60.985 61.300 0.289 0.000 1.282 212 I CB 0.216 38.307 38.000 0.151 0.000 1.409 212 I HN 0.318 nan 8.210 nan 0.000 0.484 213 V N 5.911 126.058 119.914 0.388 0.000 2.630 213 V HA 0.694 4.799 4.120 -0.024 0.000 0.305 213 V C -2.474 173.858 176.094 0.397 0.000 1.046 213 V CA -2.307 60.205 62.300 0.352 0.000 0.934 213 V CB 1.331 33.249 31.823 0.159 0.000 1.003 213 V HN 0.458 nan 8.190 nan 0.000 0.451 214 P HA 0.199 nan 4.420 nan 0.000 0.266 214 P C -0.211 177.170 177.300 0.135 0.000 1.193 214 P CA 0.210 63.415 63.100 0.176 0.000 0.770 214 P CB 0.340 31.961 31.700 -0.131 0.000 0.836 215 R N 0.000 120.584 120.500 0.139 0.000 2.786 215 R HA 0.000 4.325 4.340 -0.024 0.000 0.208 215 R CA 0.000 56.156 56.100 0.093 0.000 0.921 215 R CB 0.000 30.354 30.300 0.090 0.000 0.687 215 R HN 0.000 nan 8.270 nan 0.000 0.535