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_H 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 0.000 176.550 176.600 -0.083 0.000 1.382 1 E CA 0.000 56.381 56.400 -0.032 0.000 0.976 1 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 2 V N 3.577 123.407 119.914 -0.140 0.000 2.479 2 V HA 0.176 4.300 4.120 0.006 0.000 0.281 2 V C 0.602 176.606 176.094 -0.150 0.000 1.031 2 V CA 0.409 62.546 62.300 -0.272 0.000 1.038 2 V CB 0.714 32.134 31.823 -0.671 0.000 0.981 2 V HN 0.414 nan 8.190 nan 0.000 0.478 3 K N 4.293 124.617 120.400 -0.126 0.000 2.270 3 K HA 0.736 5.060 4.320 0.006 0.000 0.255 3 K C -1.635 174.926 176.600 -0.065 0.000 0.936 3 K CA -0.605 55.646 56.287 -0.061 0.000 0.809 3 K CB 2.078 34.557 32.500 -0.036 0.000 1.131 3 K HN 0.447 nan 8.250 nan 0.000 0.427 4 V N 3.552 123.457 119.914 -0.015 0.000 2.483 4 V HA 0.341 4.464 4.120 0.006 0.000 0.297 4 V C -1.022 175.093 176.094 0.036 0.000 1.027 4 V CA -0.686 61.613 62.300 -0.001 0.000 0.855 4 V CB 1.440 33.278 31.823 0.026 0.000 0.995 4 V HN 0.882 nan 8.190 nan 0.000 0.424 5 E N 3.168 123.380 120.200 0.019 0.000 2.283 5 E HA 0.508 4.862 4.350 0.006 0.000 0.258 5 E C -0.935 175.689 176.600 0.041 0.000 0.893 5 E CA -0.544 55.877 56.400 0.034 0.000 0.798 5 E CB 1.566 31.274 29.700 0.014 0.000 1.242 5 E HN 0.751 nan 8.360 nan 0.000 0.414 6 E N 1.174 121.423 120.200 0.081 0.000 2.314 6 E HA 0.499 4.852 4.350 0.006 0.000 0.262 6 E C -0.668 175.982 176.600 0.082 0.000 1.093 6 E CA -0.214 56.262 56.400 0.127 0.000 0.908 6 E CB 1.487 31.316 29.700 0.216 0.000 1.091 6 E HN 0.475 nan 8.360 nan 0.000 0.425 7 S N -1.107 114.645 115.700 0.087 0.000 2.615 7 S HA 0.687 5.161 4.470 0.006 0.000 0.269 7 S C 0.461 175.068 174.600 0.011 0.000 1.161 7 S CA -0.515 57.705 58.200 0.032 0.000 0.817 7 S CB 1.450 64.656 63.200 0.011 0.000 1.131 7 S HN 1.030 nan 8.310 nan 0.000 0.467 8 G N -0.488 108.296 108.800 -0.026 0.000 2.179 8 G HA2 0.064 4.028 3.960 0.006 0.000 0.220 8 G HA3 0.064 4.028 3.960 0.006 0.000 0.220 8 G C 0.746 175.586 174.900 -0.101 0.000 0.990 8 G CA 0.206 45.270 45.100 -0.059 0.000 0.646 8 G HN 1.541 nan 8.290 nan 0.000 0.517 9 G N -0.558 108.185 108.800 -0.095 0.000 2.647 9 G HA2 0.689 4.653 3.960 0.006 0.000 0.271 9 G HA3 0.689 4.653 3.960 0.006 0.000 0.271 9 G C 0.898 175.730 174.900 -0.113 0.000 1.300 9 G CA 1.381 46.411 45.100 -0.117 0.000 0.997 9 G HN 1.914 nan 8.290 nan 0.000 0.533 10 G N -1.878 106.852 108.800 -0.117 0.000 2.291 10 G HA2 0.364 4.327 3.960 0.006 0.000 0.249 10 G HA3 0.364 4.327 3.960 0.006 0.000 0.249 10 G C -1.430 173.412 174.900 -0.096 0.000 1.340 10 G CA -0.188 44.844 45.100 -0.113 0.000 1.017 10 G HN 1.263 nan 8.290 nan 0.000 0.470 11 L N -0.190 120.990 121.223 -0.071 0.000 2.342 11 L HA 0.944 5.288 4.340 0.006 0.000 0.271 11 L C -0.489 176.370 176.870 -0.019 0.000 1.008 11 L CA -1.013 53.808 54.840 -0.031 0.000 0.818 11 L CB 1.892 43.956 42.059 0.009 0.000 1.296 11 L HN 1.087 nan 8.230 nan 0.000 0.427 12 V N 2.754 122.666 119.914 -0.003 0.000 3.188 12 V HA 0.475 4.599 4.120 0.006 0.000 0.305 12 V C -1.122 174.987 176.094 0.025 0.000 1.232 12 V CA -0.526 61.772 62.300 -0.002 0.000 1.043 12 V CB 2.645 34.449 31.823 -0.033 0.000 1.068 12 V HN 0.890 nan 8.190 nan 0.000 0.439 13 Q N 3.374 123.188 119.800 0.023 0.000 2.306 13 Q HA 0.459 4.802 4.340 0.006 0.000 0.241 13 Q C -2.548 173.469 176.000 0.028 0.000 0.948 13 Q CA -1.509 54.314 55.803 0.033 0.000 0.886 13 Q CB 0.524 29.277 28.738 0.025 0.000 1.227 13 Q HN 0.499 nan 8.270 nan 0.000 0.457 14 P HA 0.026 nan 4.420 nan 0.000 0.264 14 P C 0.405 177.719 177.300 0.022 0.000 1.193 14 P CA 1.151 64.271 63.100 0.034 0.000 0.763 14 P CB 0.489 32.210 31.700 0.036 0.000 0.810 15 G N 1.627 110.439 108.800 0.021 0.000 2.217 15 G HA2 -0.161 3.803 3.960 0.006 0.000 0.246 15 G HA3 -0.161 3.803 3.960 0.006 0.000 0.246 15 G C 0.606 175.508 174.900 0.003 0.000 0.990 15 G CA -0.090 45.017 45.100 0.012 0.000 0.627 15 G HN 0.890 nan 8.290 nan 0.000 0.522 16 G N -0.486 108.315 108.800 0.001 0.000 2.543 16 G HA2 0.657 4.620 3.960 0.006 0.000 0.290 16 G HA3 0.657 4.620 3.960 0.006 0.000 0.290 16 G C -0.080 174.803 174.900 -0.027 0.000 1.310 16 G CA 0.688 45.780 45.100 -0.014 0.000 1.025 16 G HN 0.951 nan 8.290 nan 0.000 0.502 17 S N -1.284 114.386 115.700 -0.050 0.000 2.634 17 S HA 0.747 5.221 4.470 0.006 0.000 0.296 17 S C -0.768 173.763 174.600 -0.116 0.000 1.104 17 S CA -0.448 57.703 58.200 -0.081 0.000 0.920 17 S CB 1.891 65.045 63.200 -0.077 0.000 1.111 17 S HN 0.567 nan 8.310 nan 0.000 0.493 18 M N 1.959 121.454 119.600 -0.176 0.000 2.421 18 M HA 0.456 4.940 4.480 0.006 0.000 0.287 18 M C -1.788 174.356 176.300 -0.260 0.000 1.183 18 M CA -0.258 54.913 55.300 -0.215 0.000 0.916 18 M CB 2.082 34.519 32.600 -0.272 0.000 1.701 18 M HN 0.547 nan 8.290 nan 0.000 0.470 19 K N 4.957 125.230 120.400 -0.212 0.000 2.413 19 K HA 0.752 5.075 4.320 0.006 0.000 0.257 19 K C -1.481 175.009 176.600 -0.183 0.000 0.946 19 K CA -0.598 55.571 56.287 -0.197 0.000 0.823 19 K CB 1.005 33.439 32.500 -0.111 0.000 1.109 19 K HN 0.797 nan 8.250 nan 0.000 0.427 20 I N 0.031 120.439 120.570 -0.269 0.000 2.910 20 I HA 0.676 4.850 4.170 0.006 0.000 0.310 20 I C -0.551 175.534 176.117 -0.053 0.000 1.043 20 I CA -0.677 60.487 61.300 -0.227 0.000 1.053 20 I CB 2.162 39.900 38.000 -0.438 0.000 1.242 20 I HN 0.634 nan 8.210 nan 0.000 0.452 21 S N 2.221 117.989 115.700 0.113 0.000 2.625 21 S HA 0.840 5.313 4.470 0.006 0.000 0.271 21 S C -0.703 174.049 174.600 0.253 0.000 1.161 21 S CA -0.546 57.762 58.200 0.180 0.000 0.820 21 S CB 1.353 64.495 63.200 -0.096 0.000 1.137 21 S HN 1.372 nan 8.310 nan 0.000 0.470 22 c N -0.275 118.381 118.600 0.094 0.000 3.173 22 c HA 0.929 5.503 4.570 0.006 0.000 0.310 22 c C -0.689 173.345 174.090 -0.093 0.000 1.306 22 c CA -0.667 55.665 56.329 0.006 0.000 1.426 22 c CB 0.751 43.248 42.510 -0.022 0.000 1.800 22 c HN 1.252 nan 8.230 nan 0.000 0.470 23 V N 2.590 122.457 119.914 -0.078 0.000 2.540 23 V HA 0.792 4.915 4.120 0.006 0.000 0.302 23 V C -0.715 175.342 176.094 -0.062 0.000 1.035 23 V CA -0.190 62.040 62.300 -0.116 0.000 0.873 23 V CB 1.784 33.534 31.823 -0.122 0.000 0.992 23 V HN 0.983 nan 8.190 nan 0.000 0.428 24 V N 6.628 126.519 119.914 -0.038 0.000 2.459 24 V HA 0.741 4.865 4.120 0.006 0.000 0.295 24 V C 0.158 176.227 176.094 -0.041 0.000 1.029 24 V CA -0.126 62.169 62.300 -0.008 0.000 0.874 24 V CB 1.804 33.685 31.823 0.097 0.000 0.985 24 V HN 1.071 nan 8.190 nan 0.000 0.438 25 S N 1.946 117.601 115.700 -0.076 0.000 2.638 25 S HA 0.852 5.325 4.470 0.006 0.000 0.302 25 S C 0.625 175.155 174.600 -0.117 0.000 1.096 25 S CA -0.074 58.080 58.200 -0.076 0.000 0.953 25 S CB 1.852 65.016 63.200 -0.061 0.000 1.107 25 S HN 2.162 nan 8.310 nan 0.000 0.503 26 G N -0.238 108.505 108.800 -0.095 0.000 2.141 26 G HA2 -0.050 3.914 3.960 0.006 0.000 0.242 26 G HA3 -0.050 3.914 3.960 0.006 0.000 0.242 26 G C -0.427 174.387 174.900 -0.143 0.000 0.982 26 G CA 0.495 45.530 45.100 -0.109 0.000 0.662 26 G HN 1.736 nan 8.290 nan 0.000 0.527 27 L N -4.784 116.355 121.223 -0.140 0.000 2.765 27 L HA 0.872 5.216 4.340 0.006 0.000 0.263 27 L C -0.134 176.727 176.870 -0.016 0.000 1.068 27 L CA -0.956 53.810 54.840 -0.124 0.000 0.903 27 L CB 0.438 42.269 42.059 -0.379 0.000 1.512 27 L HN -0.029 nan 8.230 nan 0.000 0.404 28 T N 1.522 116.135 114.554 0.098 0.000 2.863 28 T HA 0.229 4.583 4.350 0.006 0.000 0.299 28 T C 0.768 175.613 174.700 0.242 0.000 0.973 28 T CA 0.140 62.336 62.100 0.160 0.000 0.994 28 T CB -0.519 68.438 68.868 0.148 0.000 0.961 28 T HN 0.557 nan 8.240 nan 0.000 0.552 29 F N 3.681 123.657 119.950 0.045 0.000 2.087 29 F HA -0.271 4.260 4.527 0.006 0.000 0.299 29 F C 2.506 178.393 175.800 0.145 0.000 1.100 29 F CA 2.186 60.215 58.000 0.048 0.000 1.226 29 F CB -0.244 38.757 39.000 0.002 0.000 0.983 29 F HN 0.578 nan 8.300 nan 0.000 0.479 30 S N -0.783 115.122 115.700 0.341 0.000 2.500 30 S HA -0.193 4.281 4.470 0.006 0.000 0.239 30 S C 1.309 175.982 174.600 0.122 0.000 0.989 30 S CA 1.406 59.754 58.200 0.247 0.000 0.951 30 S CB -1.063 62.282 63.200 0.242 0.000 0.759 30 S HN 0.685 nan 8.310 nan 0.000 0.523 31 N N -0.739 118.030 118.700 0.114 0.000 2.280 31 N HA 0.220 4.963 4.740 0.006 0.000 0.192 31 N C -0.868 174.528 175.510 -0.191 0.000 1.109 31 N CA -0.018 53.015 53.050 -0.029 0.000 0.855 31 N CB 0.257 38.689 38.487 -0.092 0.000 0.974 31 N HN 0.410 nan 8.380 nan 0.000 0.482 32 Y N -0.329 119.882 120.300 -0.148 0.000 2.468 32 Y HA 0.284 4.838 4.550 0.006 0.000 0.342 32 Y C -0.208 175.654 175.900 -0.063 0.000 1.021 32 Y CA -1.357 56.632 58.100 -0.185 0.000 1.079 32 Y CB 0.819 39.148 38.460 -0.219 0.000 1.226 32 Y HN -0.047 nan 8.280 nan 0.000 0.460 33 W N 3.793 125.067 121.300 -0.042 0.000 2.158 33 W HA 0.306 4.969 4.660 0.006 0.000 0.339 33 W C -0.434 176.009 176.519 -0.127 0.000 1.294 33 W CA -1.041 56.262 57.345 -0.069 0.000 1.231 33 W CB 0.096 29.520 29.460 -0.059 0.000 1.143 33 W HN 0.224 nan 8.180 nan 0.000 0.571 34 M N 2.249 121.902 119.600 0.088 0.000 2.457 34 M HA 0.352 4.836 4.480 0.006 0.000 0.300 34 M C -0.098 176.187 176.300 -0.025 0.000 1.141 34 M CA -0.696 54.564 55.300 -0.067 0.000 0.901 34 M CB 1.898 34.421 32.600 -0.128 0.000 1.687 34 M HN 0.449 nan 8.290 nan 0.000 0.449 35 S N 0.958 116.593 115.700 -0.109 0.000 2.651 35 S HA 0.814 5.288 4.470 0.006 0.000 0.279 35 S C -2.200 172.297 174.600 -0.172 0.000 1.148 35 S CA -0.741 57.455 58.200 -0.006 0.000 0.837 35 S CB 1.800 65.153 63.200 0.254 0.000 1.138 35 S HN 0.679 nan 8.310 nan 0.000 0.478 36 W N 0.726 122.069 121.300 0.072 0.000 2.587 36 W HA 0.687 5.350 4.660 0.006 0.000 0.324 36 W C -1.160 175.430 176.519 0.118 0.000 1.040 36 W CA -0.637 56.791 57.345 0.138 0.000 1.222 36 W CB 2.130 31.694 29.460 0.172 0.000 1.381 36 W HN 0.577 nan 8.180 nan 0.000 0.483 37 V N 4.691 124.860 119.914 0.424 0.000 2.531 37 V HA 0.538 4.661 4.120 0.006 0.000 0.301 37 V C -0.044 176.263 176.094 0.355 0.000 1.034 37 V CA -1.247 61.260 62.300 0.345 0.000 0.865 37 V CB 1.343 33.317 31.823 0.250 0.000 0.995 37 V HN 0.584 nan 8.190 nan 0.000 0.424 38 R N 3.682 124.248 120.500 0.109 0.000 2.668 38 R HA 0.795 5.139 4.340 0.006 0.000 0.279 38 R C -0.843 175.492 176.300 0.059 0.000 0.976 38 R CA -0.832 55.184 56.100 -0.139 0.000 0.978 38 R CB 2.162 31.950 30.300 -0.855 0.000 1.133 38 R HN 0.659 nan 8.270 nan 0.000 0.484 39 Q N 1.593 121.438 119.800 0.075 0.000 2.337 39 Q HA 0.374 4.718 4.340 0.006 0.000 0.270 39 Q C -1.569 174.468 176.000 0.062 0.000 1.043 39 Q CA -0.607 55.271 55.803 0.124 0.000 0.794 39 Q CB 2.123 31.018 28.738 0.262 0.000 1.281 39 Q HN 0.912 nan 8.270 nan 0.000 0.446 40 S N 1.935 117.670 115.700 0.058 0.000 2.627 40 S HA 0.569 5.043 4.470 0.006 0.000 0.283 40 S C -2.373 172.261 174.600 0.057 0.000 1.127 40 S CA -1.198 57.037 58.200 0.058 0.000 0.863 40 S CB 1.597 64.833 63.200 0.060 0.000 1.121 40 S HN 0.513 nan 8.310 nan 0.000 0.479 41 P HA -0.044 nan 4.420 nan 0.000 0.218 41 P C 1.193 178.522 177.300 0.049 0.000 1.148 41 P CA 1.199 64.331 63.100 0.053 0.000 0.822 41 P CB 0.163 31.899 31.700 0.061 0.000 0.784 42 E N -0.347 119.885 120.200 0.053 0.000 2.170 42 E HA -0.079 4.275 4.350 0.006 0.000 0.191 42 E C 1.335 177.962 176.600 0.046 0.000 0.981 42 E CA 1.166 57.596 56.400 0.049 0.000 0.830 42 E CB -0.172 29.560 29.700 0.053 0.000 0.775 42 E HN -0.074 nan 8.360 nan 0.000 0.470 43 K N -0.326 120.104 120.400 0.050 0.000 2.413 43 K HA 0.284 4.607 4.320 0.006 0.000 0.204 43 K C 0.746 177.377 176.600 0.052 0.000 1.041 43 K CA 0.421 56.739 56.287 0.051 0.000 1.082 43 K CB 0.804 33.338 32.500 0.056 0.000 0.871 43 K HN 0.233 nan 8.250 nan 0.000 0.535 44 G N 2.103 110.931 108.800 0.047 0.000 2.582 44 G HA2 -0.324 3.640 3.960 0.006 0.000 0.288 44 G HA3 -0.324 3.640 3.960 0.006 0.000 0.288 44 G C -0.229 174.706 174.900 0.059 0.000 1.247 44 G CA -0.250 44.876 45.100 0.042 0.000 0.972 44 G HN 0.225 nan 8.290 nan 0.000 0.557 45 L N 1.290 122.548 121.223 0.059 0.000 2.313 45 L HA 0.526 4.870 4.340 0.006 0.000 0.282 45 L C 0.512 177.458 176.870 0.127 0.000 1.092 45 L CA 0.044 54.942 54.840 0.098 0.000 0.831 45 L CB 1.261 43.365 42.059 0.075 0.000 1.159 45 L HN 0.690 nan 8.230 nan 0.000 0.442 46 E N 3.968 124.262 120.200 0.157 0.000 2.255 46 E HA 0.098 4.451 4.350 0.006 0.000 0.256 46 E C -1.265 175.493 176.600 0.263 0.000 0.887 46 E CA -0.802 55.711 56.400 0.188 0.000 0.782 46 E CB 0.999 30.775 29.700 0.126 0.000 1.214 46 E HN 0.486 nan 8.360 nan 0.000 0.417 47 W N 6.149 127.519 121.300 0.117 0.000 2.322 47 W HA 0.117 4.781 4.660 0.006 0.000 0.328 47 W C 0.436 177.066 176.519 0.184 0.000 1.395 47 W CA 0.388 57.828 57.345 0.157 0.000 1.267 47 W CB 0.891 30.432 29.460 0.135 0.000 1.259 47 W HN 0.397 nan 8.180 nan 0.000 0.560 48 V N 2.671 122.417 119.914 -0.279 0.000 3.473 48 V HA 0.659 4.783 4.120 0.006 0.000 0.253 48 V C 0.371 176.158 176.094 -0.511 0.000 1.340 48 V CA 0.369 62.518 62.300 -0.253 0.000 1.103 48 V CB -0.512 31.408 31.823 0.161 0.000 0.881 48 V HN 0.932 nan 8.190 nan 0.000 0.451 49 A N -0.100 122.323 122.820 -0.662 0.000 2.566 49 A HA 0.821 5.144 4.320 0.006 0.000 0.297 49 A C -1.090 176.252 177.584 -0.403 0.000 1.059 49 A CA -0.315 51.415 52.037 -0.511 0.000 0.691 49 A CB 1.979 21.004 19.000 0.043 0.000 1.282 49 A HN 0.436 nan 8.150 nan 0.000 0.401 50 E N 0.915 120.942 120.200 -0.289 0.000 2.340 50 E HA 0.778 5.132 4.350 0.006 0.000 0.273 50 E C -1.585 175.022 176.600 0.012 0.000 0.891 50 E CA -0.487 55.947 56.400 0.057 0.000 0.757 50 E CB 2.134 32.091 29.700 0.427 0.000 1.231 50 E HN 0.742 nan 8.360 nan 0.000 0.439 51 I N 1.243 121.845 120.570 0.054 0.000 3.264 51 I HA 0.266 4.440 4.170 0.006 0.000 0.315 51 I C 0.356 176.500 176.117 0.045 0.000 1.154 51 I CA -0.292 61.033 61.300 0.042 0.000 0.962 51 I CB 1.969 40.022 38.000 0.088 0.000 1.265 51 I HN 0.761 nan 8.210 nan 0.000 0.463 52 S N 0.850 116.424 115.700 -0.210 0.000 2.408 52 S HA -0.274 4.199 4.470 0.006 0.000 0.255 52 S C 0.612 175.156 174.600 -0.093 0.000 1.360 52 S CA 2.203 60.339 58.200 -0.107 0.000 1.631 52 S CB -0.982 62.193 63.200 -0.042 0.000 2.214 52 S HN 0.792 nan 8.310 nan 0.000 0.732 53 D N 1.184 121.513 120.400 -0.118 0.000 2.388 53 D HA 0.182 4.826 4.640 0.006 0.000 0.221 53 D C 0.348 176.597 176.300 -0.086 0.000 1.133 53 D CA -0.090 53.869 54.000 -0.068 0.000 0.831 53 D CB -0.157 40.624 40.800 -0.031 0.000 0.962 53 D HN 0.360 nan 8.370 nan 0.000 0.502 54 N N 0.836 119.445 118.700 -0.151 0.000 2.721 54 N HA -0.260 4.483 4.740 0.006 0.000 0.249 54 N C -0.649 174.869 175.510 0.014 0.000 1.072 54 N CA 0.472 53.466 53.050 -0.093 0.000 0.710 54 N CB -1.855 36.624 38.487 -0.012 0.000 0.993 54 N HN 0.337 nan 8.380 nan 0.000 0.547 55 Y N -3.420 116.890 120.300 0.017 0.000 3.108 55 Y HA -0.297 4.257 4.550 0.006 0.000 0.208 55 Y C 1.186 177.060 175.900 -0.043 0.000 1.245 55 Y CA 0.362 58.468 58.100 0.011 0.000 1.171 55 Y CB -2.072 36.410 38.460 0.037 0.000 1.331 55 Y HN 0.403 nan 8.280 nan 0.000 0.534 56 A N 0.640 123.471 122.820 0.018 0.000 2.531 56 A HA 0.457 4.781 4.320 0.006 0.000 0.236 56 A C 0.895 178.306 177.584 -0.289 0.000 1.062 56 A CA 0.683 52.634 52.037 -0.144 0.000 0.760 56 A CB 0.144 19.057 19.000 -0.144 0.000 0.995 56 A HN 0.686 nan 8.150 nan 0.000 0.501 57 T N -0.341 113.919 114.554 -0.491 0.000 2.908 57 T HA 0.733 5.087 4.350 0.006 0.000 0.290 57 T C -0.860 173.251 174.700 -0.983 0.000 1.034 57 T CA -0.524 61.250 62.100 -0.543 0.000 1.010 57 T CB 1.056 69.778 68.868 -0.243 0.000 1.068 57 T HN 0.475 nan 8.240 nan 0.000 0.481 58 Y N -0.266 119.855 120.300 -0.299 0.000 2.524 58 Y HA 0.683 5.237 4.550 0.006 0.000 0.347 58 Y C -1.063 174.557 175.900 -0.467 0.000 1.005 58 Y CA -1.250 56.779 58.100 -0.118 0.000 1.025 58 Y CB 2.047 40.618 38.460 0.185 0.000 1.275 58 Y HN 0.717 nan 8.280 nan 0.000 0.460 59 Y N 0.110 120.528 120.300 0.196 0.000 2.534 59 Y HA 0.689 5.242 4.550 0.006 0.000 0.345 59 Y C -0.011 175.926 175.900 0.062 0.000 1.031 59 Y CA -1.613 56.458 58.100 -0.050 0.000 1.022 59 Y CB 1.770 40.216 38.460 -0.025 0.000 1.292 59 Y HN 0.756 nan 8.280 nan 0.000 0.459 60 A N 1.177 124.039 122.820 0.071 0.000 2.483 60 A HA 0.153 4.476 4.320 0.006 0.000 0.238 60 A C 1.357 179.026 177.584 0.143 0.000 1.070 60 A CA 0.029 52.198 52.037 0.221 0.000 0.770 60 A CB 0.342 19.428 19.000 0.143 0.000 1.008 60 A HN 0.967 nan 8.150 nan 0.000 0.497 61 E N 1.489 121.778 120.200 0.147 0.000 2.097 61 E HA -0.206 4.147 4.350 0.006 0.000 0.196 61 E C 2.019 178.628 176.600 0.015 0.000 1.000 61 E CA 2.406 58.857 56.400 0.085 0.000 0.804 61 E CB -0.201 29.548 29.700 0.081 0.000 0.740 61 E HN 0.808 nan 8.360 nan 0.000 0.454 62 S N -0.848 114.850 115.700 -0.003 0.000 2.481 62 S HA -0.085 4.388 4.470 0.006 0.000 0.231 62 S C 1.797 176.295 174.600 -0.170 0.000 0.996 62 S CA 0.841 59.006 58.200 -0.059 0.000 0.942 62 S CB -0.003 63.176 63.200 -0.034 0.000 0.768 62 S HN 0.297 nan 8.310 nan 0.000 0.520 63 V N -2.704 117.058 119.914 -0.254 0.000 3.605 63 V HA 0.406 4.529 4.120 0.006 0.000 0.284 63 V C 0.293 176.162 176.094 -0.374 0.000 1.386 63 V CA -0.681 61.300 62.300 -0.532 0.000 1.053 63 V CB -0.754 30.415 31.823 -1.089 0.000 0.857 63 V HN 0.161 nan 8.190 nan 0.000 0.436 64 K N 1.934 122.211 120.400 -0.205 0.000 2.491 64 K HA 0.355 4.678 4.320 0.006 0.000 0.279 64 K C 1.358 177.832 176.600 -0.210 0.000 1.026 64 K CA 1.196 57.354 56.287 -0.214 0.000 1.070 64 K CB 0.198 32.659 32.500 -0.065 0.000 0.887 64 K HN 0.706 nan 8.250 nan 0.000 0.481 65 G N 2.727 111.368 108.800 -0.264 0.000 2.253 65 G HA2 -0.315 3.649 3.960 0.006 0.000 0.251 65 G HA3 -0.315 3.649 3.960 0.006 0.000 0.251 65 G C 0.864 175.688 174.900 -0.127 0.000 0.998 65 G CA 0.414 45.414 45.100 -0.167 0.000 0.621 65 G HN 0.618 nan 8.290 nan 0.000 0.524 66 K N -1.077 119.244 120.400 -0.131 0.000 2.262 66 K HA 0.340 4.663 4.320 0.006 0.000 0.200 66 K C 0.286 177.020 176.600 0.223 0.000 1.058 66 K CA 0.374 56.670 56.287 0.015 0.000 0.974 66 K CB 0.380 32.874 32.500 -0.010 0.000 0.910 66 K HN 0.238 nan 8.250 nan 0.000 0.484 67 F N 1.467 121.303 119.950 -0.189 0.000 2.425 67 F HA 0.346 4.876 4.527 0.006 0.000 0.331 67 F C 0.233 175.920 175.800 -0.188 0.000 1.085 67 F CA -1.028 56.892 58.000 -0.134 0.000 1.028 67 F CB 1.760 40.755 39.000 -0.008 0.000 1.177 67 F HN -0.287 nan 8.300 nan 0.000 0.487 68 T N 4.085 118.722 114.554 0.138 0.000 2.881 68 T HA 0.459 4.812 4.350 0.006 0.000 0.291 68 T C -0.570 174.269 174.700 0.231 0.000 0.990 68 T CA -0.378 61.827 62.100 0.174 0.000 0.976 68 T CB 1.409 70.304 68.868 0.046 0.000 0.970 68 T HN 0.485 nan 8.240 nan 0.000 0.438 69 I N 3.554 124.347 120.570 0.372 0.000 2.488 69 I HA 0.713 4.887 4.170 0.006 0.000 0.299 69 I C -0.109 176.141 176.117 0.222 0.000 0.984 69 I CA 0.088 61.560 61.300 0.287 0.000 1.250 69 I CB 0.851 39.011 38.000 0.268 0.000 1.389 69 I HN 0.807 nan 8.210 nan 0.000 0.488 70 S N 6.579 122.432 115.700 0.255 0.000 2.588 70 S HA 0.712 5.185 4.470 0.006 0.000 0.269 70 S C -1.126 173.646 174.600 0.287 0.000 1.157 70 S CA -1.106 57.200 58.200 0.177 0.000 0.824 70 S CB 1.983 65.240 63.200 0.095 0.000 1.126 70 S HN 0.864 nan 8.310 nan 0.000 0.464 71 R N -0.008 120.599 120.500 0.179 0.000 2.698 71 R HA 0.677 5.021 4.340 0.006 0.000 0.275 71 R C -2.175 174.239 176.300 0.190 0.000 1.001 71 R CA -0.696 55.578 56.100 0.291 0.000 0.896 71 R CB 1.577 32.098 30.300 0.369 0.000 1.218 71 R HN 0.567 nan 8.270 nan 0.000 0.462 72 D N 1.561 122.081 120.400 0.200 0.000 2.464 72 D HA 0.147 4.791 4.640 0.006 0.000 0.243 72 D C -0.204 176.094 176.300 -0.002 0.000 1.104 72 D CA -0.372 53.688 54.000 0.099 0.000 0.883 72 D CB 1.219 42.103 40.800 0.140 0.000 1.050 72 D HN 0.482 nan 8.370 nan 0.000 0.524 73 D N 0.959 121.451 120.400 0.154 0.000 2.149 73 D HA -0.181 4.462 4.640 0.006 0.000 0.198 73 D C 1.967 178.299 176.300 0.053 0.000 0.990 73 D CA 1.100 55.240 54.000 0.234 0.000 0.839 73 D CB 0.083 41.091 40.800 0.347 0.000 0.948 73 D HN 0.502 nan 8.370 nan 0.000 0.460 74 S N 0.133 115.854 115.700 0.035 0.000 2.419 74 S HA -0.112 4.362 4.470 0.006 0.000 0.233 74 S C 1.509 176.076 174.600 -0.056 0.000 1.016 74 S CA 0.816 59.019 58.200 0.006 0.000 0.974 74 S CB -0.086 63.127 63.200 0.021 0.000 0.786 74 S HN 0.206 nan 8.310 nan 0.000 0.492 75 K N 0.481 120.806 120.400 -0.124 0.000 2.374 75 K HA 0.328 4.651 4.320 0.006 0.000 0.202 75 K C -0.080 176.319 176.600 -0.334 0.000 1.040 75 K CA 0.304 56.492 56.287 -0.167 0.000 1.085 75 K CB 0.501 32.935 32.500 -0.110 0.000 0.873 75 K HN 0.246 nan 8.250 nan 0.000 0.539 76 S N 1.486 116.848 115.700 -0.564 0.000 3.614 76 S HA -0.193 4.281 4.470 0.006 0.000 0.360 76 S C -0.194 173.620 174.600 -1.309 0.000 1.023 76 S CA 0.766 58.301 58.200 -1.108 0.000 1.114 76 S CB -1.074 61.875 63.200 -0.418 0.000 0.907 76 S HN 0.467 nan 8.310 nan 0.000 0.470 77 R N 0.194 120.002 120.500 -1.154 0.000 2.534 77 R HA 0.708 5.052 4.340 0.006 0.000 0.301 77 R C -0.891 175.144 176.300 -0.443 0.000 0.961 77 R CA -0.830 54.869 56.100 -0.668 0.000 0.871 77 R CB 0.819 30.817 30.300 -0.502 0.000 1.170 77 R HN 0.218 nan 8.270 nan 0.000 0.446 78 L N 4.114 125.213 121.223 -0.207 0.000 2.325 78 L HA 0.547 4.891 4.340 0.006 0.000 0.278 78 L C -1.696 175.136 176.870 -0.064 0.000 1.023 78 L CA -0.327 54.556 54.840 0.071 0.000 0.811 78 L CB 1.322 43.497 42.059 0.194 0.000 1.249 78 L HN 0.599 nan 8.230 nan 0.000 0.431 79 Y N 4.180 124.701 120.300 0.368 0.000 2.536 79 Y HA 0.694 5.248 4.550 0.006 0.000 0.347 79 Y C -0.968 175.070 175.900 0.230 0.000 1.000 79 Y CA -0.813 57.441 58.100 0.257 0.000 1.051 79 Y CB 2.030 40.543 38.460 0.087 0.000 1.259 79 Y HN 0.473 nan 8.280 nan 0.000 0.468 80 L N 2.778 123.999 121.223 -0.004 0.000 2.404 80 L HA 0.518 4.862 4.340 0.006 0.000 0.272 80 L C -0.994 175.658 176.870 -0.364 0.000 0.980 80 L CA -0.567 54.049 54.840 -0.373 0.000 0.836 80 L CB 1.552 42.879 42.059 -1.221 0.000 1.238 80 L HN 0.686 nan 8.230 nan 0.000 0.408 81 Q N 4.226 123.887 119.800 -0.232 0.000 2.222 81 Q HA 0.899 5.243 4.340 0.006 0.000 0.252 81 Q C -1.736 174.070 176.000 -0.322 0.000 0.926 81 Q CA -0.088 55.576 55.803 -0.231 0.000 0.899 81 Q CB 1.372 30.035 28.738 -0.126 0.000 1.250 81 Q HN 0.720 nan 8.270 nan 0.000 0.441 82 L N 1.815 123.069 121.223 0.051 0.000 3.002 82 L HA 0.524 4.868 4.340 0.006 0.000 0.267 82 L C -1.067 175.842 176.870 0.066 0.000 0.997 82 L CA -0.849 54.041 54.840 0.082 0.000 0.961 82 L CB 2.023 44.118 42.059 0.060 0.000 1.502 82 L HN 0.630 nan 8.230 nan 0.000 0.408 83 R N -1.119 119.431 120.500 0.084 0.000 2.854 83 R HA 0.469 4.813 4.340 0.006 0.000 0.271 83 R C 0.737 177.087 176.300 0.084 0.000 0.996 83 R CA -0.168 55.973 56.100 0.069 0.000 0.961 83 R CB 1.824 32.158 30.300 0.057 0.000 1.182 83 R HN 0.780 nan 8.270 nan 0.000 0.479 84 T N -2.143 112.456 114.554 0.075 0.000 2.803 84 T HA -0.227 4.127 4.350 0.006 0.000 0.269 84 T C 1.315 176.075 174.700 0.099 0.000 1.052 84 T CA 1.752 63.905 62.100 0.088 0.000 1.136 84 T CB -0.251 68.665 68.868 0.079 0.000 0.864 84 T HN 0.813 nan 8.240 nan 0.000 0.467 85 E N 1.212 121.465 120.200 0.089 0.000 2.409 85 E HA -0.135 4.219 4.350 0.006 0.000 0.198 85 E C 0.942 177.617 176.600 0.125 0.000 1.024 85 E CA 1.003 57.458 56.400 0.091 0.000 0.861 85 E CB -0.284 29.456 29.700 0.067 0.000 0.788 85 E HN 0.492 nan 8.360 nan 0.000 0.521 86 D N 1.335 121.831 120.400 0.161 0.000 2.340 86 D HA 0.008 4.651 4.640 0.006 0.000 0.220 86 D C -0.022 176.463 176.300 0.308 0.000 1.039 86 D CA 0.342 54.503 54.000 0.267 0.000 0.866 86 D CB 0.228 41.215 40.800 0.312 0.000 0.913 86 D HN 0.048 nan 8.370 nan 0.000 0.523 87 T N 0.868 115.545 114.554 0.205 0.000 2.902 87 T HA 0.429 4.783 4.350 0.006 0.000 0.301 87 T C 0.610 175.433 174.700 0.204 0.000 1.012 87 T CA 0.230 62.443 62.100 0.189 0.000 1.151 87 T CB 1.206 70.155 68.868 0.135 0.000 0.946 87 T HN 0.232 nan 8.240 nan 0.000 0.542 88 G N 2.002 110.946 108.800 0.240 0.000 2.322 88 G HA2 0.424 4.388 3.960 0.006 0.000 0.295 88 G HA3 0.424 4.388 3.960 0.006 0.000 0.295 88 G C -1.808 173.187 174.900 0.158 0.000 1.369 88 G CA -0.954 44.227 45.100 0.135 0.000 0.821 88 G HN 0.547 nan 8.290 nan 0.000 0.536 89 I N 0.788 121.376 120.570 0.030 0.000 2.342 89 I HA 0.344 4.517 4.170 0.006 0.000 0.291 89 I C -0.790 175.258 176.117 -0.115 0.000 1.010 89 I CA -0.866 60.407 61.300 -0.044 0.000 1.308 89 I CB 0.590 38.491 38.000 -0.166 0.000 1.400 89 I HN 0.342 nan 8.210 nan 0.000 0.488 90 Y N 6.454 126.696 120.300 -0.096 0.000 2.335 90 Y HA 0.382 4.936 4.550 0.006 0.000 0.339 90 Y C -0.327 175.681 175.900 0.181 0.000 0.987 90 Y CA -0.376 57.796 58.100 0.120 0.000 1.140 90 Y CB 0.957 39.469 38.460 0.086 0.000 1.173 90 Y HN 0.334 nan 8.280 nan 0.000 0.486 91 Y N 1.193 121.802 120.300 0.516 0.000 2.360 91 Y HA 0.406 4.960 4.550 0.006 0.000 0.337 91 Y C 0.138 176.155 175.900 0.194 0.000 1.039 91 Y CA -0.960 57.384 58.100 0.405 0.000 1.109 91 Y CB 1.051 39.805 38.460 0.490 0.000 1.201 91 Y HN 0.503 nan 8.280 nan 0.000 0.458 92 c N 4.220 122.829 118.600 0.014 0.000 2.593 92 c HA 0.304 4.878 4.570 0.006 0.000 0.409 92 c C -0.284 173.766 174.090 -0.066 0.000 1.304 92 c CA -0.416 55.659 56.329 -0.422 0.000 2.007 92 c CB -1.326 40.881 42.510 -0.505 0.000 2.614 92 c HN 0.636 nan 8.230 nan 0.000 0.585 93 F N 4.745 124.471 119.950 -0.374 0.000 2.553 93 F HA 0.572 5.102 4.527 0.006 0.000 0.335 93 F C -1.067 174.550 175.800 -0.305 0.000 1.148 93 F CA -1.217 56.482 58.000 -0.502 0.000 0.963 93 F CB 0.595 39.113 39.000 -0.804 0.000 1.217 93 F HN 0.307 nan 8.300 nan 0.000 0.441 94 L N 8.698 129.606 121.223 -0.525 0.000 2.334 94 L HA 0.403 4.747 4.340 0.006 0.000 0.286 94 L C -2.216 174.188 176.870 -0.777 0.000 1.108 94 L CA -1.737 52.844 54.840 -0.432 0.000 0.875 94 L CB -0.035 41.953 42.059 -0.118 0.000 1.246 94 L HN 0.416 nan 8.230 nan 0.000 0.439 95 P HA 0.120 nan 4.420 nan 0.000 0.265 95 P C -0.229 176.828 177.300 -0.406 0.000 1.193 95 P CA 0.222 62.779 63.100 -0.905 0.000 0.765 95 P CB 0.621 32.121 31.700 -0.334 0.000 0.823 102 Y N -0.325 119.974 120.300 -0.001 0.000 2.406 102 Y HA 0.557 5.110 4.550 0.006 0.000 0.340 102 Y C -0.910 175.034 175.900 0.073 0.000 0.975 102 Y CA -1.030 57.106 58.100 0.059 0.000 1.056 102 Y CB 1.341 39.760 38.460 -0.068 0.000 1.210 102 Y HN -0.264 nan 8.280 nan 0.000 0.448 103 W N 1.142 122.611 121.300 0.280 0.000 2.736 103 W HA 0.706 5.370 4.660 0.006 0.000 0.335 103 W C 0.505 177.127 176.519 0.173 0.000 1.059 103 W CA -0.933 56.546 57.345 0.222 0.000 1.226 103 W CB 1.762 31.262 29.460 0.067 0.000 1.416 103 W HN 0.737 nan 8.180 nan 0.000 0.505 104 G N 0.877 109.936 108.800 0.431 0.000 2.489 104 G HA2 0.144 4.107 3.960 0.006 0.000 0.271 104 G HA3 0.144 4.107 3.960 0.006 0.000 0.271 104 G C 0.434 175.589 174.900 0.424 0.000 1.427 104 G CA -0.187 45.114 45.100 0.336 0.000 1.057 104 G HN 0.448 nan 8.290 nan 0.000 0.532 105 Q N -0.519 119.464 119.800 0.304 0.000 2.402 105 Q HA 0.242 4.586 4.340 0.006 0.000 0.206 105 Q C 1.178 177.307 176.000 0.215 0.000 0.919 105 Q CA 0.689 56.642 55.803 0.250 0.000 0.923 105 Q CB 0.175 28.992 28.738 0.132 0.000 1.048 105 Q HN 1.301 nan 8.270 nan 0.000 0.515 106 G N 0.974 109.846 108.800 0.120 0.000 2.721 106 G HA2 -0.151 3.813 3.960 0.006 0.000 0.686 106 G HA3 -0.151 3.813 3.960 0.006 0.000 0.686 106 G C -0.851 173.999 174.900 -0.083 0.000 1.236 106 G CA -0.060 44.871 45.100 -0.281 0.000 0.786 106 G HN 0.149 nan 8.290 nan 0.000 0.616 107 T N 0.190 114.723 114.554 -0.035 0.000 2.881 107 T HA 0.670 5.024 4.350 0.006 0.000 0.290 107 T C 0.272 174.975 174.700 0.004 0.000 1.000 107 T CA 0.551 62.653 62.100 0.002 0.000 0.978 107 T CB 1.510 70.402 68.868 0.040 0.000 0.997 107 T HN 1.527 nan 8.240 nan 0.000 0.443 108 S N 2.974 118.658 115.700 -0.027 0.000 2.545 108 S HA 0.623 5.096 4.470 0.006 0.000 0.275 108 S C -0.577 174.006 174.600 -0.028 0.000 1.299 108 S CA -0.460 57.732 58.200 -0.013 0.000 1.048 108 S CB 0.270 63.440 63.200 -0.051 0.000 0.938 108 S HN 0.580 nan 8.310 nan 0.000 0.496 109 V N 5.173 125.098 119.914 0.019 0.000 2.483 109 V HA 0.423 4.546 4.120 0.006 0.000 0.297 109 V C -0.178 175.921 176.094 0.010 0.000 1.027 109 V CA -0.636 61.633 62.300 -0.052 0.000 0.855 109 V CB 1.974 33.681 31.823 -0.194 0.000 0.995 109 V HN 0.934 nan 8.190 nan 0.000 0.424 110 T N 4.554 119.094 114.554 -0.023 0.000 2.779 110 T HA 0.556 4.909 4.350 0.006 0.000 0.280 110 T C -0.383 174.339 174.700 0.036 0.000 0.987 110 T CA -0.369 61.737 62.100 0.011 0.000 0.966 110 T CB 1.607 70.447 68.868 -0.047 0.000 0.933 110 T HN 0.320 nan 8.240 nan 0.000 0.442 111 V N 3.323 123.282 119.914 0.076 0.000 2.334 111 V HA 0.746 4.870 4.120 0.006 0.000 0.281 111 V C -0.030 176.133 176.094 0.116 0.000 1.016 111 V CA -0.438 61.909 62.300 0.079 0.000 0.832 111 V CB 1.104 32.973 31.823 0.077 0.000 0.999 111 V HN 0.919 nan 8.190 nan 0.000 0.439 112 S N 2.677 118.453 115.700 0.127 0.000 2.535 112 S HA 0.343 4.816 4.470 0.006 0.000 0.272 112 S C 0.712 175.384 174.600 0.121 0.000 1.149 112 S CA 0.128 58.427 58.200 0.166 0.000 0.888 112 S CB 2.130 65.528 63.200 0.329 0.000 1.110 112 S HN 0.902 nan 8.310 nan 0.000 0.463 113 S N 2.414 118.161 115.700 0.077 0.000 2.603 113 S HA 0.436 4.909 4.470 0.006 0.000 0.220 113 S C 0.864 175.479 174.600 0.025 0.000 0.967 113 S CA 0.224 58.450 58.200 0.043 0.000 0.920 113 S CB -0.206 63.006 63.200 0.019 0.000 0.773 113 S HN 1.081 nan 8.310 nan 0.000 0.529 114 A N 1.436 124.266 122.820 0.017 0.000 2.287 114 A HA 0.660 4.984 4.320 0.006 0.000 0.273 114 A C -0.097 177.523 177.584 0.061 0.000 1.091 114 A CA -0.721 51.267 52.037 -0.083 0.000 0.817 114 A CB 0.391 19.130 19.000 -0.435 0.000 1.069 114 A HN 0.419 nan 8.150 nan 0.000 0.492 115 K N 0.424 120.847 120.400 0.038 0.000 2.110 115 K HA 0.482 4.806 4.320 0.006 0.000 0.263 115 K C -0.296 176.473 176.600 0.282 0.000 0.975 115 K CA -0.178 56.187 56.287 0.131 0.000 0.895 115 K CB 1.116 33.658 32.500 0.070 0.000 1.060 115 K HN 0.565 nan 8.250 nan 0.000 0.448 116 T N 2.238 116.955 114.554 0.272 0.000 2.888 116 T HA 0.140 4.493 4.350 0.006 0.000 0.301 116 T C -0.339 174.526 174.700 0.274 0.000 1.001 116 T CA 0.107 62.393 62.100 0.311 0.000 1.147 116 T CB 0.143 69.119 68.868 0.179 0.000 0.931 116 T HN 0.457 nan 8.240 nan 0.000 0.541 117 T N 6.801 121.560 114.554 0.342 0.000 2.881 117 T HA 0.465 4.819 4.350 0.006 0.000 0.291 117 T C -2.540 172.294 174.700 0.223 0.000 0.990 117 T CA -1.263 60.977 62.100 0.234 0.000 0.976 117 T CB 1.914 70.901 68.868 0.200 0.000 0.970 117 T HN 0.324 nan 8.240 nan 0.000 0.438 118 P HA 0.385 nan 4.420 nan 0.000 0.276 118 P C -2.756 174.547 177.300 0.005 0.000 1.252 118 P CA -1.870 61.279 63.100 0.082 0.000 0.802 118 P CB -0.131 31.631 31.700 0.103 0.000 1.035 119 P HA 0.156 nan 4.420 nan 0.000 0.276 119 P C -0.490 176.767 177.300 -0.071 0.000 1.244 119 P CA -0.147 62.938 63.100 -0.025 0.000 0.801 119 P CB 0.548 32.175 31.700 -0.121 0.000 1.006 120 S N 0.259 115.908 115.700 -0.085 0.000 2.508 120 S HA 0.419 4.893 4.470 0.006 0.000 0.284 120 S C -0.114 174.237 174.600 -0.415 0.000 1.192 120 S CA -0.545 57.500 58.200 -0.258 0.000 1.070 120 S CB 0.635 63.707 63.200 -0.213 0.000 1.004 120 S HN 0.198 nan 8.310 nan 0.000 0.493 121 V N 4.242 123.827 119.914 -0.547 0.000 2.540 121 V HA 0.531 4.655 4.120 0.006 0.000 0.302 121 V C -1.458 174.335 176.094 -0.502 0.000 1.035 121 V CA -0.639 61.418 62.300 -0.404 0.000 0.873 121 V CB 1.044 32.729 31.823 -0.230 0.000 0.992 121 V HN 0.812 nan 8.190 nan 0.000 0.428 122 Y N 4.938 125.246 120.300 0.013 0.000 2.477 122 Y HA 0.604 5.156 4.550 0.004 0.000 0.347 122 Y C -2.433 173.489 175.900 0.037 0.000 0.981 122 Y CA -2.870 55.245 58.100 0.026 0.000 1.033 122 Y CB 2.452 40.932 38.460 0.033 0.000 1.245 122 Y HN 0.413 nan 8.280 nan 0.000 0.455 123 P HA 0.310 nan 4.420 nan 0.000 0.278 123 P C -1.022 176.365 177.300 0.145 0.000 1.238 123 P CA -0.223 62.976 63.100 0.164 0.000 0.794 123 P CB 1.387 33.179 31.700 0.153 0.000 0.955 124 L N 1.990 123.287 121.223 0.123 0.000 2.324 124 L HA 0.642 4.986 4.340 0.006 0.000 0.274 124 L C 0.282 177.162 176.870 0.017 0.000 1.012 124 L CA -0.656 54.229 54.840 0.075 0.000 0.859 124 L CB 1.321 43.427 42.059 0.079 0.000 1.224 124 L HN 0.373 nan 8.230 nan 0.000 0.429 125 A N 4.690 127.527 122.820 0.029 0.000 2.337 125 A HA 0.957 5.281 4.320 0.006 0.000 0.331 125 A C -2.435 175.169 177.584 0.033 0.000 1.137 125 A CA -1.448 50.591 52.037 0.003 0.000 0.807 125 A CB 0.830 19.922 19.000 0.154 0.000 1.250 125 A HN 0.419 nan 8.150 nan 0.000 0.468 126 P HA 0.299 nan 4.420 nan 0.000 0.269 126 P C 0.456 177.810 177.300 0.090 0.000 1.215 126 P CA 0.196 63.330 63.100 0.057 0.000 0.780 126 P CB 0.508 32.254 31.700 0.076 0.000 0.898 137 M N 2.381 121.992 119.600 0.017 0.000 2.598 137 M HA 0.742 5.226 4.480 0.006 0.000 0.317 137 M C -0.846 175.462 176.300 0.013 0.000 1.179 137 M CA -0.752 54.554 55.300 0.009 0.000 0.936 137 M CB 1.472 34.064 32.600 -0.012 0.000 1.713 137 M HN 0.274 nan 8.290 nan 0.000 0.460 138 V N 1.181 121.095 119.914 0.001 0.000 2.656 138 V HA 0.662 4.786 4.120 0.006 0.000 0.307 138 V C -0.850 175.161 176.094 -0.139 0.000 1.051 138 V CA -0.116 62.171 62.300 -0.022 0.000 0.893 138 V CB 2.280 34.155 31.823 0.086 0.000 0.999 138 V HN 0.954 nan 8.190 nan 0.000 0.426 139 T N 8.135 122.593 114.554 -0.160 0.000 2.771 139 T HA 0.675 5.029 4.350 0.006 0.000 0.281 139 T C -0.436 174.089 174.700 -0.291 0.000 0.982 139 T CA -0.162 61.808 62.100 -0.217 0.000 0.978 139 T CB 0.870 69.662 68.868 -0.127 0.000 0.930 139 T HN 0.558 nan 8.240 nan 0.000 0.447 140 L N 1.626 122.605 121.223 -0.406 0.000 2.279 140 L HA 0.991 5.335 4.340 0.006 0.000 0.262 140 L C 0.554 177.271 176.870 -0.256 0.000 1.019 140 L CA -1.127 53.471 54.840 -0.403 0.000 0.823 140 L CB 2.115 43.804 42.059 -0.617 0.000 1.358 140 L HN 0.779 nan 8.230 nan 0.000 0.432 141 G N -0.961 107.828 108.800 -0.017 0.000 2.649 141 G HA2 0.573 4.537 3.960 0.006 0.000 0.290 141 G HA3 0.573 4.537 3.960 0.006 0.000 0.290 141 G C -2.230 172.906 174.900 0.393 0.000 1.426 141 G CA -0.341 44.904 45.100 0.240 0.000 0.794 141 G HN 0.569 nan 8.290 nan 0.000 0.483 142 c N -0.038 118.786 118.600 0.374 0.000 2.431 142 c HA 0.659 5.233 4.570 0.006 0.000 0.321 142 c C -0.427 173.756 174.090 0.155 0.000 1.202 142 c CA -0.591 55.841 56.329 0.172 0.000 1.398 142 c CB 0.584 43.059 42.510 -0.059 0.000 2.047 142 c HN 0.759 nan 8.230 nan 0.000 0.465 143 L N 5.371 126.684 121.223 0.150 0.000 2.275 143 L HA 0.723 5.067 4.340 0.006 0.000 0.288 143 L C -0.609 176.333 176.870 0.119 0.000 1.046 143 L CA 0.269 55.207 54.840 0.163 0.000 0.805 143 L CB 1.187 43.370 42.059 0.207 0.000 1.193 143 L HN 0.494 nan 8.230 nan 0.000 0.426 144 V N 5.823 125.809 119.914 0.120 0.000 2.304 144 V HA 0.457 4.580 4.120 0.006 0.000 0.278 144 V C -0.152 176.071 176.094 0.214 0.000 1.018 144 V CA -0.691 61.661 62.300 0.086 0.000 0.814 144 V CB 0.918 32.756 31.823 0.025 0.000 1.021 144 V HN 0.758 nan 8.190 nan 0.000 0.440 145 K N 3.092 123.594 120.400 0.170 0.000 2.345 145 K HA 0.641 4.965 4.320 0.006 0.000 0.255 145 K C 0.654 177.347 176.600 0.154 0.000 0.934 145 K CA 0.152 56.545 56.287 0.177 0.000 0.801 145 K CB 1.707 34.318 32.500 0.185 0.000 1.137 145 K HN 0.924 nan 8.250 nan 0.000 0.424 146 G N 3.424 112.279 108.800 0.091 0.000 2.248 146 G HA2 -0.266 3.697 3.960 0.006 0.000 0.263 146 G HA3 -0.266 3.697 3.960 0.006 0.000 0.263 146 G C -0.768 174.180 174.900 0.079 0.000 1.082 146 G CA 0.763 45.889 45.100 0.044 0.000 0.863 146 G HN 0.660 nan 8.290 nan 0.000 0.495 147 Y N -1.891 118.442 120.300 0.055 0.000 2.496 147 Y HA 0.882 5.436 4.550 0.006 0.000 0.331 147 Y C -0.420 175.635 175.900 0.257 0.000 1.140 147 Y CA -3.064 55.026 58.100 -0.016 0.000 1.166 147 Y CB 1.477 39.717 38.460 -0.367 0.000 1.249 147 Y HN 0.445 nan 8.280 nan 0.000 0.479 148 F N 3.551 123.644 119.950 0.237 0.000 2.650 148 F HA 0.652 5.182 4.527 0.006 0.000 0.310 148 F C -3.026 173.026 175.800 0.421 0.000 1.112 148 F CA -2.403 55.794 58.000 0.328 0.000 0.986 148 F CB 2.361 41.477 39.000 0.193 0.000 1.285 148 F HN 0.442 nan 8.300 nan 0.000 0.440 149 P HA 0.204 nan 4.420 nan 0.000 0.281 149 P C -0.878 176.346 177.300 -0.127 0.000 1.281 149 P CA -0.259 62.305 63.100 -0.893 0.000 0.811 149 P CB 0.976 32.136 31.700 -0.901 0.000 1.154 150 E N 0.442 120.423 120.200 -0.364 0.000 2.442 150 E HA 0.088 4.441 4.350 0.006 0.000 0.260 150 E C -1.745 174.787 176.600 -0.115 0.000 1.148 150 E CA -0.653 55.634 56.400 -0.188 0.000 0.976 150 E CB -0.500 28.957 29.700 -0.406 0.000 0.967 150 E HN 0.452 nan 8.360 nan 0.000 0.454 151 P HA 0.249 nan 4.420 nan 0.000 0.286 151 P C -0.773 176.504 177.300 -0.039 0.000 1.292 151 P CA -0.520 62.551 63.100 -0.048 0.000 0.842 151 P CB 1.151 32.815 31.700 -0.059 0.000 1.207 152 V N -3.354 116.478 119.914 -0.136 0.000 2.960 152 V HA 0.888 5.012 4.120 0.006 0.000 0.315 152 V C -0.360 175.659 176.094 -0.125 0.000 1.087 152 V CA -0.749 61.429 62.300 -0.203 0.000 0.982 152 V CB 1.264 32.800 31.823 -0.478 0.000 1.039 152 V HN 0.775 nan 8.190 nan 0.000 0.437 153 T N -0.180 114.304 114.554 -0.116 0.000 2.841 153 T HA 0.809 5.163 4.350 0.006 0.000 0.283 153 T C -0.741 173.888 174.700 -0.118 0.000 1.000 153 T CA -0.685 61.362 62.100 -0.088 0.000 0.977 153 T CB 1.470 70.296 68.868 -0.069 0.000 0.979 153 T HN 0.901 nan 8.240 nan 0.000 0.446 154 V N 3.328 123.176 119.914 -0.110 0.000 2.540 154 V HA 0.776 4.900 4.120 0.006 0.000 0.302 154 V C 0.538 176.522 176.094 -0.183 0.000 1.035 154 V CA -0.650 61.536 62.300 -0.188 0.000 0.873 154 V CB 1.627 33.343 31.823 -0.177 0.000 0.992 154 V HN 1.297 nan 8.190 nan 0.000 0.428 155 T N 0.072 114.458 114.554 -0.280 0.000 2.888 155 T HA 0.769 5.122 4.350 0.006 0.000 0.288 155 T C -1.438 173.012 174.700 -0.417 0.000 1.063 155 T CA -0.769 61.220 62.100 -0.186 0.000 1.010 155 T CB 1.969 70.793 68.868 -0.073 0.000 1.214 155 T HN 0.453 nan 8.240 nan 0.000 0.533 156 W N 0.386 121.669 121.300 -0.029 0.000 2.839 156 W HA 0.543 5.205 4.660 0.004 0.000 0.334 156 W C -0.356 176.154 176.519 -0.014 0.000 1.064 156 W CA -0.526 56.803 57.345 -0.027 0.000 1.236 156 W CB 0.949 30.384 29.460 -0.042 0.000 1.405 156 W HN 0.789 nan 8.180 nan 0.000 0.478 157 N N 1.913 120.727 118.700 0.190 0.000 2.699 157 N HA -0.234 4.509 4.740 0.006 0.000 0.256 157 N C 0.162 175.711 175.510 0.065 0.000 0.993 157 N CA 1.605 54.724 53.050 0.114 0.000 0.759 157 N CB -1.572 36.993 38.487 0.130 0.000 0.906 157 N HN 0.536 nan 8.380 nan 0.000 0.541 158 S N -2.337 113.376 115.700 0.022 0.000 3.521 158 S HA -0.154 4.320 4.470 0.006 0.000 0.362 158 S C 1.487 176.098 174.600 0.018 0.000 1.044 158 S CA 1.865 60.066 58.200 0.002 0.000 1.091 158 S CB -1.534 61.667 63.200 0.002 0.000 0.908 158 S HN 1.574 nan 8.310 nan 0.000 0.473 159 G N -0.349 108.476 108.800 0.041 0.000 2.225 159 G HA2 -0.373 3.591 3.960 0.006 0.000 0.254 159 G HA3 -0.373 3.591 3.960 0.006 0.000 0.254 159 G C 1.064 176.000 174.900 0.060 0.000 0.988 159 G CA 0.987 46.118 45.100 0.052 0.000 0.625 159 G HN 1.655 nan 8.290 nan 0.000 0.527 160 S N -0.496 115.240 115.700 0.060 0.000 2.402 160 S HA 0.207 4.681 4.470 0.006 0.000 0.229 160 S C 1.293 175.929 174.600 0.059 0.000 1.021 160 S CA 1.075 59.306 58.200 0.052 0.000 0.974 160 S CB 0.093 63.321 63.200 0.047 0.000 0.800 160 S HN 0.959 nan 8.310 nan 0.000 0.484 161 L N 2.849 124.125 121.223 0.089 0.000 2.302 161 L HA 0.342 4.686 4.340 0.006 0.000 0.285 161 L C 0.707 177.623 176.870 0.077 0.000 1.090 161 L CA -0.181 54.706 54.840 0.078 0.000 0.866 161 L CB 0.830 42.956 42.059 0.112 0.000 1.244 161 L HN 0.494 nan 8.230 nan 0.000 0.435 162 S N -0.356 115.367 115.700 0.038 0.000 2.524 162 S HA 0.161 4.635 4.470 0.006 0.000 0.222 162 S C 0.717 175.316 174.600 -0.002 0.000 1.040 162 S CA -0.369 57.851 58.200 0.034 0.000 0.915 162 S CB 0.288 63.507 63.200 0.033 0.000 0.831 162 S HN 0.502 nan 8.310 nan 0.000 0.492 163 S N 1.514 117.202 115.700 -0.021 0.000 2.565 163 S HA 0.543 5.016 4.470 0.006 0.000 0.276 163 S C 1.108 175.659 174.600 -0.082 0.000 1.326 163 S CA 0.067 58.245 58.200 -0.037 0.000 1.045 163 S CB 0.578 63.760 63.200 -0.030 0.000 0.918 163 S HN 1.155 nan 8.310 nan 0.000 0.505 164 G N 1.044 109.798 108.800 -0.076 0.000 2.221 164 G HA2 -0.201 3.763 3.960 0.006 0.000 0.265 164 G HA3 -0.201 3.763 3.960 0.006 0.000 0.265 164 G C -0.160 174.609 174.900 -0.218 0.000 1.041 164 G CA 0.076 45.105 45.100 -0.117 0.000 0.807 164 G HN 0.670 nan 8.290 nan 0.000 0.502 165 V N 2.569 122.381 119.914 -0.171 0.000 2.513 165 V HA 0.842 4.966 4.120 0.006 0.000 0.299 165 V C 0.316 176.333 176.094 -0.128 0.000 1.035 165 V CA -0.329 61.840 62.300 -0.218 0.000 0.889 165 V CB 1.785 33.571 31.823 -0.062 0.000 0.988 165 V HN 0.681 nan 8.190 nan 0.000 0.440 166 H N 0.781 119.790 119.070 -0.102 0.000 3.079 166 H HA 0.553 5.113 4.556 0.007 0.000 0.356 166 H C -1.503 173.704 175.328 -0.203 0.000 1.221 166 H CA -0.765 55.187 56.048 -0.160 0.000 1.185 166 H CB 2.040 31.650 29.762 -0.254 0.000 1.882 166 H HN 0.435 nan 8.280 nan 0.000 0.543 167 T N 2.810 117.362 114.554 -0.004 0.000 2.829 167 T HA 0.359 4.712 4.350 0.006 0.000 0.280 167 T C -0.236 174.414 174.700 -0.083 0.000 0.999 167 T CA -0.516 61.582 62.100 -0.004 0.000 0.983 167 T CB 0.655 69.564 68.868 0.069 0.000 0.968 167 T HN 0.279 nan 8.240 nan 0.000 0.446 168 F N 2.968 123.022 119.950 0.173 0.000 2.389 168 F HA 0.376 4.906 4.527 0.005 0.000 0.337 168 F C -1.699 174.164 175.800 0.106 0.000 1.112 168 F CA -2.186 55.890 58.000 0.126 0.000 1.192 168 F CB 0.108 39.183 39.000 0.125 0.000 1.185 168 F HN 0.321 nan 8.300 nan 0.000 0.552 169 P HA 0.113 nan 4.420 nan 0.000 0.267 169 P C -0.887 176.542 177.300 0.215 0.000 1.200 169 P CA -0.200 63.013 63.100 0.189 0.000 0.772 169 P CB 0.509 32.297 31.700 0.148 0.000 0.855 170 A N 2.671 125.617 122.820 0.210 0.000 2.386 170 A HA 0.365 4.689 4.320 0.006 0.000 0.248 170 A C -0.133 177.597 177.584 0.244 0.000 1.082 170 A CA -0.172 52.018 52.037 0.255 0.000 0.789 170 A CB 0.208 19.391 19.000 0.306 0.000 1.025 170 A HN 0.444 nan 8.150 nan 0.000 0.490 171 V N 2.757 122.790 119.914 0.199 0.000 2.667 171 V HA 0.602 4.726 4.120 0.006 0.000 0.308 171 V C -0.912 175.203 176.094 0.035 0.000 1.048 171 V CA -0.804 61.567 62.300 0.118 0.000 0.928 171 V CB 1.612 33.468 31.823 0.056 0.000 1.004 171 V HN 0.914 nan 8.190 nan 0.000 0.444 172 L N 5.971 127.140 121.223 -0.089 0.000 2.280 172 L HA 0.593 4.936 4.340 0.006 0.000 0.287 172 L C -0.459 176.281 176.870 -0.216 0.000 1.023 172 L CA 0.544 55.165 54.840 -0.365 0.000 0.819 172 L CB 1.151 42.932 42.059 -0.463 0.000 1.212 172 L HN 0.819 nan 8.230 nan 0.000 0.420 173 Q N 3.125 122.801 119.800 -0.207 0.000 2.323 173 Q HA 0.357 4.700 4.340 0.006 0.000 0.271 173 Q C -0.341 175.577 176.000 -0.137 0.000 1.048 173 Q CA -0.472 55.252 55.803 -0.131 0.000 0.792 173 Q CB 1.812 30.501 28.738 -0.081 0.000 1.280 173 Q HN 0.792 nan 8.270 nan 0.000 0.441 174 S N 4.020 119.650 115.700 -0.116 0.000 3.477 174 S HA -0.177 4.297 4.470 0.006 0.000 0.371 174 S C -0.334 174.174 174.600 -0.153 0.000 0.965 174 S CA 1.158 59.291 58.200 -0.112 0.000 1.239 174 S CB -1.085 62.066 63.200 -0.081 0.000 0.918 174 S HN 0.959 nan 8.310 nan 0.000 0.498 175 D N -1.987 118.292 120.400 -0.201 0.000 3.079 175 D HA -0.206 4.438 4.640 0.006 0.000 0.214 175 D C -0.044 176.084 176.300 -0.286 0.000 1.145 175 D CA 1.606 55.444 54.000 -0.271 0.000 0.958 175 D CB -1.183 39.453 40.800 -0.273 0.000 1.117 175 D HN 0.616 nan 8.370 nan 0.000 0.416 176 L N -0.632 120.443 121.223 -0.246 0.000 2.354 176 L HA 0.517 4.861 4.340 0.006 0.000 0.264 176 L C -0.101 176.564 176.870 -0.343 0.000 1.008 176 L CA -1.126 53.606 54.840 -0.180 0.000 0.819 176 L CB 1.353 43.360 42.059 -0.088 0.000 1.339 176 L HN -0.230 nan 8.230 nan 0.000 0.420 177 Y N -0.232 119.860 120.300 -0.346 0.000 2.352 177 Y HA 0.523 5.077 4.550 0.006 0.000 0.326 177 Y C 0.240 175.841 175.900 -0.499 0.000 1.166 177 Y CA -0.306 57.482 58.100 -0.519 0.000 1.182 177 Y CB 2.013 39.931 38.460 -0.903 0.000 1.216 177 Y HN 0.372 nan 8.280 nan 0.000 0.474 178 T N 4.721 119.265 114.554 -0.018 0.000 2.921 178 T HA 0.631 4.984 4.350 0.006 0.000 0.297 178 T C -1.282 173.548 174.700 0.216 0.000 1.013 178 T CA -0.705 61.468 62.100 0.121 0.000 0.990 178 T CB 0.910 69.826 68.868 0.080 0.000 1.023 178 T HN 0.467 nan 8.240 nan 0.000 0.447 179 L N -0.008 121.393 121.223 0.297 0.000 2.277 179 L HA 1.038 5.382 4.340 0.006 0.000 0.254 179 L C -0.505 176.503 176.870 0.230 0.000 1.044 179 L CA -0.799 54.197 54.840 0.260 0.000 0.842 179 L CB 1.623 43.854 42.059 0.286 0.000 1.422 179 L HN 0.469 nan 8.230 nan 0.000 0.422 180 S N -0.387 115.483 115.700 0.282 0.000 2.570 180 S HA 0.796 5.269 4.470 0.006 0.000 0.286 180 S C -1.022 173.838 174.600 0.434 0.000 1.099 180 S CA -0.564 57.819 58.200 0.305 0.000 0.913 180 S CB 1.762 65.104 63.200 0.236 0.000 1.085 180 S HN 0.897 nan 8.310 nan 0.000 0.480 181 S N 1.068 116.979 115.700 0.351 0.000 2.532 181 S HA 0.757 5.230 4.470 0.006 0.000 0.301 181 S C -0.868 173.966 174.600 0.389 0.000 1.083 181 S CA -0.462 57.953 58.200 0.359 0.000 1.025 181 S CB 1.504 64.906 63.200 0.337 0.000 1.056 181 S HN 0.585 nan 8.310 nan 0.000 0.494 182 S N 2.424 118.196 115.700 0.121 0.000 2.500 182 S HA 0.752 5.226 4.470 0.006 0.000 0.301 182 S C -1.260 173.030 174.600 -0.517 0.000 1.092 182 S CA -0.542 57.556 58.200 -0.170 0.000 1.030 182 S CB 1.310 64.325 63.200 -0.309 0.000 1.031 182 S HN 0.808 nan 8.310 nan 0.000 0.483 183 V N 4.303 123.763 119.914 -0.758 0.000 2.789 183 V HA 0.779 4.903 4.120 0.006 0.000 0.311 183 V C -0.920 174.820 176.094 -0.590 0.000 1.073 183 V CA -0.137 61.625 62.300 -0.897 0.000 0.921 183 V CB 2.366 33.217 31.823 -1.621 0.000 1.009 183 V HN 0.947 nan 8.190 nan 0.000 0.426 184 T N 5.953 120.262 114.554 -0.409 0.000 2.809 184 T HA 0.664 5.018 4.350 0.006 0.000 0.284 184 T C -0.640 173.936 174.700 -0.206 0.000 0.992 184 T CA -0.268 61.673 62.100 -0.264 0.000 0.957 184 T CB 1.265 70.029 68.868 -0.173 0.000 0.942 184 T HN 1.130 nan 8.240 nan 0.000 0.439 185 V N 1.709 121.523 119.914 -0.166 0.000 3.040 185 V HA 0.829 4.952 4.120 0.006 0.000 0.312 185 V C -3.057 173.023 176.094 -0.025 0.000 1.115 185 V CA -3.423 58.823 62.300 -0.090 0.000 0.998 185 V CB 1.738 33.514 31.823 -0.078 0.000 1.042 185 V HN 0.454 nan 8.190 nan 0.000 0.433 186 P HA 0.171 nan 4.420 nan 0.000 0.265 186 P C 0.791 178.131 177.300 0.068 0.000 1.187 186 P CA 0.423 63.539 63.100 0.027 0.000 0.766 186 P CB 0.726 32.440 31.700 0.024 0.000 0.820 187 S N 1.302 117.044 115.700 0.069 0.000 2.419 187 S HA -0.123 4.351 4.470 0.006 0.000 0.233 187 S C 1.777 176.424 174.600 0.078 0.000 1.016 187 S CA 1.605 59.865 58.200 0.101 0.000 0.974 187 S CB -0.673 62.572 63.200 0.075 0.000 0.786 187 S HN 0.661 nan 8.310 nan 0.000 0.492 188 S N 1.074 116.805 115.700 0.051 0.000 2.474 188 S HA -0.092 4.381 4.470 0.006 0.000 0.235 188 S C 1.779 176.402 174.600 0.039 0.000 0.997 188 S CA 1.332 59.551 58.200 0.032 0.000 0.949 188 S CB -0.684 62.529 63.200 0.023 0.000 0.766 188 S HN 0.700 nan 8.310 nan 0.000 0.517 189 T N -4.068 110.530 114.554 0.072 0.000 3.034 189 T HA 0.207 4.561 4.350 0.006 0.000 0.248 189 T C -0.052 174.739 174.700 0.151 0.000 1.040 189 T CA -0.351 61.803 62.100 0.089 0.000 1.107 189 T CB -0.318 68.603 68.868 0.090 0.000 0.932 189 T HN 0.546 nan 8.240 nan 0.000 0.474 190 W N 3.256 124.550 121.300 -0.010 0.000 2.656 190 W HA 0.548 5.212 4.660 0.007 0.000 0.327 190 W C -2.499 174.019 176.519 -0.003 0.000 1.041 190 W CA -2.431 54.911 57.345 -0.004 0.000 1.229 190 W CB 2.256 31.708 29.460 -0.013 0.000 1.397 190 W HN -0.173 nan 8.180 nan 0.000 0.479 191 P HA -0.021 nan 4.420 nan 0.000 0.257 191 P C 1.109 178.137 177.300 -0.452 0.000 1.281 191 P CA 0.739 63.097 63.100 -1.235 0.000 0.826 191 P CB 0.244 31.083 31.700 -1.436 0.000 1.237 192 S N -0.396 115.166 115.700 -0.229 0.000 2.359 192 S HA -0.154 4.320 4.470 0.006 0.000 0.224 192 S C 0.830 175.393 174.600 -0.062 0.000 1.035 192 S CA 0.905 59.035 58.200 -0.117 0.000 1.018 192 S CB -0.821 62.342 63.200 -0.061 0.000 0.876 192 S HN 0.290 nan 8.310 nan 0.000 0.448 193 E N 1.350 121.545 120.200 -0.008 0.000 2.222 193 E HA 0.449 4.803 4.350 0.006 0.000 0.267 193 E C -0.367 176.298 176.600 0.108 0.000 0.963 193 E CA -0.593 55.834 56.400 0.046 0.000 0.837 193 E CB 1.265 31.003 29.700 0.064 0.000 1.183 193 E HN 0.408 nan 8.360 nan 0.000 0.403 194 T N -1.483 113.143 114.554 0.119 0.000 2.907 194 T HA 0.353 4.706 4.350 0.006 0.000 0.298 194 T C -0.087 174.760 174.700 0.245 0.000 1.017 194 T CA -0.699 61.507 62.100 0.177 0.000 1.118 194 T CB 0.504 69.447 68.868 0.124 0.000 0.948 194 T HN 0.120 nan 8.240 nan 0.000 0.531 195 V N 3.122 123.236 119.914 0.333 0.000 2.577 195 V HA 0.581 4.705 4.120 0.006 0.000 0.303 195 V C -0.021 176.253 176.094 0.300 0.000 1.042 195 V CA -0.704 61.773 62.300 0.294 0.000 0.872 195 V CB 2.226 34.171 31.823 0.203 0.000 0.998 195 V HN 1.172 nan 8.190 nan 0.000 0.423 196 T N 3.632 118.356 114.554 0.284 0.000 2.881 196 T HA 0.396 4.749 4.350 0.006 0.000 0.290 196 T C -0.353 174.351 174.700 0.006 0.000 1.000 196 T CA -0.400 61.788 62.100 0.147 0.000 0.978 196 T CB 1.193 70.106 68.868 0.076 0.000 0.997 196 T HN 0.983 nan 8.240 nan 0.000 0.443 197 c N 3.368 121.777 118.600 -0.319 0.000 2.365 197 c HA 0.779 5.353 4.570 0.006 0.000 0.351 197 c C -0.147 173.663 174.090 -0.468 0.000 1.240 197 c CA -1.068 54.730 56.329 -0.886 0.000 2.062 197 c CB -0.798 40.800 42.510 -1.520 0.000 2.387 197 c HN 0.910 nan 8.230 nan 0.000 0.537 198 N N 1.934 120.368 118.700 -0.443 0.000 2.407 198 N HA 0.602 5.346 4.740 0.006 0.000 0.277 198 N C -1.168 174.183 175.510 -0.265 0.000 0.995 198 N CA -0.554 52.338 53.050 -0.264 0.000 0.903 198 N CB 1.876 40.257 38.487 -0.175 0.000 1.218 198 N HN 0.636 nan 8.380 nan 0.000 0.487 199 V N 0.937 120.723 119.914 -0.213 0.000 2.459 199 V HA 0.835 4.959 4.120 0.006 0.000 0.295 199 V C -0.194 175.816 176.094 -0.141 0.000 1.029 199 V CA -0.824 61.360 62.300 -0.193 0.000 0.874 199 V CB 1.267 32.971 31.823 -0.199 0.000 0.985 199 V HN 0.809 nan 8.190 nan 0.000 0.438 200 A N 3.052 125.796 122.820 -0.127 0.000 2.343 200 A HA 0.689 5.012 4.320 0.006 0.000 0.316 200 A C -0.716 176.832 177.584 -0.059 0.000 1.104 200 A CA -0.510 51.476 52.037 -0.085 0.000 0.768 200 A CB 0.872 19.825 19.000 -0.080 0.000 1.213 200 A HN 0.996 nan 8.150 nan 0.000 0.456 201 H N 4.563 123.537 119.070 -0.160 0.000 2.786 201 H HA 0.281 4.841 4.556 0.006 0.000 0.284 201 H C -2.237 173.024 175.328 -0.111 0.000 1.104 201 H CA -2.001 53.943 56.048 -0.173 0.000 1.339 201 H CB 1.667 31.321 29.762 -0.180 0.000 1.427 201 H HN 0.370 nan 8.280 nan 0.000 0.497 202 P HA -0.210 nan 4.420 nan 0.000 0.216 202 P C 1.402 178.513 177.300 -0.314 0.000 1.157 202 P CA 2.166 65.126 63.100 -0.232 0.000 0.880 202 P CB 0.158 31.748 31.700 -0.184 0.000 0.791 203 A N -0.226 122.276 122.820 -0.530 0.000 1.978 203 A HA -0.179 4.144 4.320 0.006 0.000 0.220 203 A C 2.149 179.569 177.584 -0.274 0.000 1.170 203 A CA 2.349 54.145 52.037 -0.402 0.000 0.636 203 A CB -1.412 17.334 19.000 -0.424 0.000 0.810 203 A HN 0.380 nan 8.150 nan 0.000 0.448 204 S N -2.090 113.425 115.700 -0.309 0.000 2.577 204 S HA 0.259 4.732 4.470 0.006 0.000 0.219 204 S C 0.592 175.165 174.600 -0.047 0.000 0.962 204 S CA 0.706 58.873 58.200 -0.055 0.000 0.921 204 S CB -0.302 62.985 63.200 0.144 0.000 0.789 204 S HN 0.724 nan 8.310 nan 0.000 0.497 205 S N 1.740 117.382 115.700 -0.095 0.000 3.581 205 S HA -0.142 4.331 4.470 0.006 0.000 0.354 205 S C 0.381 174.961 174.600 -0.034 0.000 1.059 205 S CA 1.006 59.169 58.200 -0.063 0.000 1.060 205 S CB -2.556 60.615 63.200 -0.050 0.000 0.908 205 S HN 1.064 nan 8.310 nan 0.000 0.475 206 T N -0.577 113.967 114.554 -0.016 0.000 2.837 206 T HA 0.656 5.010 4.350 0.006 0.000 0.285 206 T C -0.526 174.158 174.700 -0.026 0.000 0.984 206 T CA -0.755 61.343 62.100 -0.003 0.000 1.049 206 T CB 1.705 70.593 68.868 0.033 0.000 0.947 206 T HN 0.240 nan 8.240 nan 0.000 0.472 207 K N 2.379 122.757 120.400 -0.037 0.000 2.613 207 K HA 0.561 4.885 4.320 0.006 0.000 0.248 207 K C -1.538 175.026 176.600 -0.060 0.000 0.959 207 K CA -0.772 55.483 56.287 -0.054 0.000 0.855 207 K CB 2.428 34.899 32.500 -0.049 0.000 1.143 207 K HN 0.451 nan 8.250 nan 0.000 0.437 208 V N 2.717 122.582 119.914 -0.081 0.000 2.604 208 V HA 0.330 4.454 4.120 0.006 0.000 0.305 208 V C -0.742 175.288 176.094 -0.107 0.000 1.043 208 V CA -0.850 61.397 62.300 -0.088 0.000 0.888 208 V CB 2.041 33.801 31.823 -0.105 0.000 0.995 208 V HN 0.665 nan 8.190 nan 0.000 0.429 209 D N 3.814 124.162 120.400 -0.086 0.000 2.362 209 D HA 0.487 5.131 4.640 0.006 0.000 0.247 209 D C -0.548 175.710 176.300 -0.070 0.000 1.050 209 D CA -0.563 53.383 54.000 -0.090 0.000 0.839 209 D CB 2.291 43.056 40.800 -0.058 0.000 1.283 209 D HN 0.215 nan 8.370 nan 0.000 0.477 210 K N 1.727 122.078 120.400 -0.081 0.000 2.502 210 K HA 0.207 4.531 4.320 0.006 0.000 0.254 210 K C -0.311 176.300 176.600 0.018 0.000 0.947 210 K CA -0.589 55.681 56.287 -0.028 0.000 0.834 210 K CB 2.515 34.994 32.500 -0.034 0.000 1.112 210 K HN 0.298 nan 8.250 nan 0.000 0.427 211 K N 4.120 124.558 120.400 0.062 0.000 2.368 211 K HA 0.159 4.483 4.320 0.006 0.000 0.282 211 K C -0.013 176.690 176.600 0.172 0.000 1.035 211 K CA -0.442 55.919 56.287 0.123 0.000 0.973 211 K CB 0.530 33.099 32.500 0.115 0.000 0.957 211 K HN 0.378 nan 8.250 nan 0.000 0.474 212 I N 6.173 126.889 120.570 0.244 0.000 2.352 212 I HA 0.090 4.264 4.170 0.006 0.000 0.290 212 I C 0.253 176.643 176.117 0.455 0.000 1.036 212 I CA -0.448 61.017 61.300 0.276 0.000 1.336 212 I CB 0.442 38.536 38.000 0.156 0.000 1.407 212 I HN 0.321 nan 8.210 nan 0.000 0.497 213 V N 5.408 125.548 119.914 0.376 0.000 2.769 213 V HA 0.703 4.826 4.120 0.006 0.000 0.312 213 V C -2.622 173.700 176.094 0.380 0.000 1.061 213 V CA -2.355 60.153 62.300 0.346 0.000 0.931 213 V CB 1.526 33.452 31.823 0.171 0.000 1.010 213 V HN 0.481 nan 8.190 nan 0.000 0.433 214 P HA 0.341 nan 4.420 nan 0.000 0.269 214 P C -0.137 177.246 177.300 0.138 0.000 1.209 214 P CA -0.156 63.065 63.100 0.201 0.000 0.776 214 P CB 0.443 32.088 31.700 -0.092 0.000 0.876 215 R N 0.000 120.588 120.500 0.147 0.000 2.786 215 R HA 0.000 4.344 4.340 0.006 0.000 0.208 215 R CA 0.000 56.158 56.100 0.096 0.000 0.921 215 R CB 0.000 30.355 30.300 0.092 0.000 0.687 215 R HN 0.000 nan 8.270 nan 0.000 0.535