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 1pe6_1_A DATA FIRST_RESID 1 DATA SEQUENCE IPEYVDWRQK GAVTPVKNQG ScGSCWAFSA VVTIEGIIKI RTGNLNQYSE DATA SEQUENCE QELLDcDRRS YGcNGGYPWS ALQLVAQYGI HYRNTYPYEG VQRYcRSREK DATA SEQUENCE GPYAAKTDGV RQVQPYNQGA LLYSIANQPV SVVLQAAGKD FQLYRGGIFV DATA SEQUENCE GPcGNKVDHA VAAVGYGPNY ILIKNSWGTG WGENGYIRIK RGTGNSYGVc DATA SEQUENCE GLYTSSFYPV KN 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.181 176.117 0.107 0.000 1.063 1 I CA 0.000 61.379 61.300 0.131 0.000 1.566 1 I CB 0.000 38.124 38.000 0.206 0.000 1.214 2 P HA 0.342 nan 4.420 nan 0.000 0.272 2 P C 0.169 177.518 177.300 0.081 0.000 1.240 2 P CA -0.375 62.754 63.100 0.048 0.000 0.791 2 P CB 0.687 32.373 31.700 -0.024 0.000 0.978 3 E N -0.756 119.466 120.200 0.037 0.000 2.208 3 E HA -0.077 4.273 4.350 0.000 0.000 0.193 3 E C -0.295 176.140 176.600 -0.275 0.000 0.988 3 E CA 0.920 57.281 56.400 -0.065 0.000 0.828 3 E CB -0.106 29.532 29.700 -0.103 0.000 0.763 3 E HN 0.447 nan 8.360 nan 0.000 0.478 4 Y N -0.422 119.801 120.300 -0.128 0.000 2.425 4 Y HA 0.431 4.981 4.550 0.000 0.000 0.344 4 Y C -0.412 175.209 175.900 -0.465 0.000 0.969 4 Y CA -0.948 56.988 58.100 -0.272 0.000 1.052 4 Y CB 1.995 40.370 38.460 -0.141 0.000 1.215 4 Y HN -0.337 nan 8.280 nan 0.000 0.451 5 V N 2.662 122.251 119.914 -0.543 0.000 2.808 5 V HA 0.468 4.588 4.120 0.000 0.000 0.308 5 V C -1.490 174.354 176.094 -0.418 0.000 1.099 5 V CA -0.790 61.135 62.300 -0.626 0.000 0.920 5 V CB 2.251 33.545 31.823 -0.882 0.000 1.014 5 V HN 0.739 nan 8.190 nan 0.000 0.425 6 D N 2.159 122.311 120.400 -0.413 0.000 2.354 6 D HA 0.240 4.880 4.640 0.000 0.000 0.230 6 D C -0.073 176.106 176.300 -0.202 0.000 1.361 6 D CA -0.402 53.474 54.000 -0.208 0.000 0.992 6 D CB 0.995 41.728 40.800 -0.111 0.000 1.409 6 D HN 0.500 nan 8.370 nan 0.000 0.573 7 W N 2.369 123.667 121.300 -0.005 0.000 2.525 7 W HA 0.040 4.700 4.660 0.000 0.000 0.259 7 W C 2.181 178.710 176.519 0.016 0.000 1.253 7 W CA -0.027 57.325 57.345 0.011 0.000 1.262 7 W CB 0.293 29.772 29.460 0.032 0.000 1.122 7 W HN 0.257 nan 8.180 nan 0.000 0.607 8 R N 0.147 120.760 120.500 0.189 0.000 2.096 8 R HA -0.156 4.184 4.340 0.000 0.000 0.235 8 R C 1.916 178.253 176.300 0.062 0.000 1.127 8 R CA 1.314 57.477 56.100 0.106 0.000 0.968 8 R CB -0.471 29.831 30.300 0.004 0.000 0.861 8 R HN 0.352 nan 8.270 nan 0.000 0.440 9 Q N 0.192 120.001 119.800 0.014 0.000 2.311 9 Q HA -0.077 4.263 4.340 0.000 0.000 0.203 9 Q C 1.109 177.117 176.000 0.014 0.000 0.954 9 Q CA 0.960 56.754 55.803 -0.015 0.000 0.885 9 Q CB 0.252 28.949 28.738 -0.069 0.000 0.963 9 Q HN 0.117 nan 8.270 nan 0.000 0.471 10 K N -0.468 119.974 120.400 0.069 0.000 2.404 10 K HA 0.114 4.434 4.320 0.000 0.000 0.194 10 K C 0.551 177.245 176.600 0.158 0.000 1.023 10 K CA 0.458 56.819 56.287 0.123 0.000 1.094 10 K CB 0.631 33.250 32.500 0.198 0.000 0.841 10 K HN 0.251 nan 8.250 nan 0.000 0.523 11 G N 0.658 109.537 108.800 0.133 0.000 2.246 11 G HA2 -0.280 3.680 3.960 0.000 0.000 0.273 11 G HA3 -0.280 3.680 3.960 0.000 0.000 0.273 11 G C 0.463 175.442 174.900 0.132 0.000 1.055 11 G CA 0.244 45.410 45.100 0.109 0.000 0.851 11 G HN 0.378 nan 8.290 nan 0.000 0.500 12 A N -1.114 121.819 122.820 0.189 0.000 2.503 12 A HA 0.699 5.019 4.320 0.000 0.000 0.263 12 A C 0.545 178.203 177.584 0.123 0.000 1.258 12 A CA 0.736 52.861 52.037 0.147 0.000 0.936 12 A CB 0.852 19.935 19.000 0.139 0.000 1.070 12 A HN 1.086 nan 8.150 nan 0.000 0.522 13 V N 0.979 120.982 119.914 0.148 0.000 2.638 13 V HA 0.469 4.589 4.120 0.000 0.000 0.306 13 V C 0.405 176.576 176.094 0.129 0.000 1.052 13 V CA -0.203 62.189 62.300 0.153 0.000 0.885 13 V CB 1.663 33.620 31.823 0.224 0.000 0.999 13 V HN 0.479 nan 8.190 nan 0.000 0.424 14 T N 2.967 117.585 114.554 0.107 0.000 2.847 14 T HA 0.608 4.958 4.350 0.000 0.000 0.279 14 T C -2.467 172.296 174.700 0.106 0.000 0.984 14 T CA -1.855 60.293 62.100 0.081 0.000 0.988 14 T CB 1.451 70.345 68.868 0.043 0.000 1.040 14 T HN 0.472 nan 8.240 nan 0.000 0.528 15 P HA 0.164 nan 4.420 nan 0.000 0.269 15 P C -0.360 176.994 177.300 0.089 0.000 1.217 15 P CA -0.475 62.686 63.100 0.102 0.000 0.783 15 P CB 0.096 31.843 31.700 0.078 0.000 0.898 16 V N 3.072 123.038 119.914 0.088 0.000 2.572 16 V HA 0.064 4.184 4.120 0.000 0.000 0.291 16 V C 0.930 177.050 176.094 0.044 0.000 1.039 16 V CA 0.322 62.638 62.300 0.027 0.000 1.055 16 V CB -0.085 31.733 31.823 -0.009 0.000 0.969 16 V HN 0.490 nan 8.190 nan 0.000 0.482 17 K N 3.455 123.875 120.400 0.034 0.000 2.185 17 K HA 0.472 4.792 4.320 0.000 0.000 0.240 17 K C -0.575 175.984 176.600 -0.069 0.000 0.983 17 K CA -0.966 55.353 56.287 0.054 0.000 0.873 17 K CB 1.385 34.016 32.500 0.218 0.000 1.118 17 K HN 0.507 nan 8.250 nan 0.000 0.441 18 N N 1.840 120.492 118.700 -0.080 0.000 2.442 18 N HA 0.028 4.768 4.740 0.000 0.000 0.274 18 N C 0.494 175.828 175.510 -0.294 0.000 1.002 18 N CA -0.234 52.737 53.050 -0.131 0.000 0.910 18 N CB 1.275 39.764 38.487 0.002 0.000 1.244 18 N HN 0.558 nan 8.380 nan 0.000 0.492 19 Q N 2.501 121.956 119.800 -0.576 0.000 2.369 19 Q HA 0.166 4.506 4.340 0.000 0.000 0.206 19 Q C 0.961 176.980 176.000 0.031 0.000 0.963 19 Q CA 0.547 55.964 55.803 -0.643 0.000 0.894 19 Q CB -0.049 28.251 28.738 -0.730 0.000 0.965 19 Q HN 0.675 nan 8.270 nan 0.000 0.475 20 G N 1.452 110.251 108.800 -0.001 0.000 2.562 20 G HA2 -0.344 3.616 3.960 0.000 0.000 0.250 20 G HA3 -0.344 3.616 3.960 0.000 0.000 0.250 20 G C -0.159 174.743 174.900 0.002 0.000 1.269 20 G CA 0.044 45.168 45.100 0.040 0.000 0.919 20 G HN 0.451 nan 8.290 nan 0.000 0.574 21 S N -0.438 115.270 115.700 0.013 0.000 3.266 21 S HA 0.464 4.934 4.470 0.000 0.000 0.209 21 S C 0.035 174.661 174.600 0.042 0.000 1.409 21 S CA 0.657 58.856 58.200 -0.003 0.000 1.179 21 S CB -1.120 62.069 63.200 -0.019 0.000 1.218 21 S HN 1.827 nan 8.310 nan 0.000 0.514 22 c N 1.633 120.286 118.600 0.088 0.000 2.551 22 c HA 0.755 5.325 4.570 0.000 0.000 0.332 22 c C 0.944 175.135 174.090 0.169 0.000 1.139 22 c CA -0.487 55.927 56.329 0.141 0.000 1.328 22 c CB 0.403 43.029 42.510 0.192 0.000 1.903 22 c HN 0.662 nan 8.230 nan 0.000 0.459 23 G N 4.174 113.084 108.800 0.184 0.000 3.090 23 G HA2 0.285 4.245 3.960 0.000 0.000 0.259 23 G HA3 0.285 4.245 3.960 0.000 0.000 0.259 23 G C 0.824 175.927 174.900 0.339 0.000 0.797 23 G CA 0.492 45.730 45.100 0.231 0.000 2.032 23 G HN 1.330 nan 8.290 nan 0.000 0.614 24 S N -0.944 114.900 115.700 0.240 0.000 2.575 24 S HA -0.046 4.424 4.470 0.000 0.000 0.237 24 S C 2.218 176.793 174.600 -0.040 0.000 0.975 24 S CA 0.210 58.441 58.200 0.051 0.000 0.960 24 S CB -0.810 62.504 63.200 0.190 0.000 0.822 24 S HN 0.808 nan 8.310 nan 0.000 0.472 25 C N 1.684 121.050 119.300 0.109 0.000 2.385 25 C HA -0.142 4.318 4.460 0.000 0.000 0.275 25 C C 2.719 177.714 174.990 0.008 0.000 1.207 25 C CA 0.959 60.005 59.018 0.046 0.000 1.760 25 C CB -2.065 25.724 27.740 0.082 0.000 2.051 25 C HN 0.872 nan 8.230 nan 0.000 0.467 26 W N 2.465 123.751 121.300 -0.022 0.000 2.342 26 W HA 0.037 4.698 4.660 0.001 0.000 0.297 26 W C 2.275 178.750 176.519 -0.075 0.000 1.213 26 W CA 1.491 58.788 57.345 -0.081 0.000 1.251 26 W CB -1.668 27.694 29.460 -0.162 0.000 1.136 26 W HN 0.534 nan 8.180 nan 0.000 0.526 27 A N 0.921 123.173 122.820 -0.947 0.000 1.872 27 A HA -0.055 4.265 4.320 0.000 0.000 0.214 27 A C 1.929 179.211 177.584 -0.503 0.000 1.187 27 A CA 1.423 52.929 52.037 -0.885 0.000 0.614 27 A CB -1.389 16.875 19.000 -1.228 0.000 0.826 27 A HN 0.151 nan 8.150 nan 0.000 0.442 28 F N 0.373 120.060 119.950 -0.438 0.000 2.043 28 F HA -0.218 4.309 4.527 0.000 0.000 0.297 28 F C 3.057 178.733 175.800 -0.206 0.000 1.121 28 F CA 1.942 59.758 58.000 -0.308 0.000 1.199 28 F CB -0.705 38.116 39.000 -0.299 0.000 0.968 28 F HN 0.264 nan 8.300 nan 0.000 0.478 29 S N -0.166 115.533 115.700 -0.001 0.000 2.359 29 S HA -0.264 4.206 4.470 0.000 0.000 0.223 29 S C 2.293 176.885 174.600 -0.013 0.000 1.039 29 S CA 1.430 59.623 58.200 -0.012 0.000 1.042 29 S CB -0.743 62.450 63.200 -0.011 0.000 0.915 29 S HN 0.336 nan 8.310 nan 0.000 0.439 30 A N 0.698 123.492 122.820 -0.042 0.000 1.908 30 A HA -0.044 4.276 4.320 0.000 0.000 0.218 30 A C 2.387 179.931 177.584 -0.066 0.000 1.181 30 A CA 1.947 53.958 52.037 -0.044 0.000 0.627 30 A CB -1.140 17.821 19.000 -0.065 0.000 0.818 30 A HN 0.486 nan 8.150 nan 0.000 0.445 31 V N -0.337 119.510 119.914 -0.113 0.000 2.407 31 V HA -0.231 3.889 4.120 0.000 0.000 0.248 31 V C 2.578 178.666 176.094 -0.009 0.000 1.055 31 V CA 1.864 64.116 62.300 -0.080 0.000 1.049 31 V CB -0.699 31.026 31.823 -0.164 0.000 0.662 31 V HN 0.389 nan 8.190 nan 0.000 0.455 32 V N 0.940 120.849 119.914 -0.008 0.000 2.282 32 V HA -0.316 3.804 4.120 0.000 0.000 0.249 32 V C 2.854 178.959 176.094 0.019 0.000 1.057 32 V CA 2.758 65.074 62.300 0.026 0.000 1.032 32 V CB -1.271 30.574 31.823 0.036 0.000 0.645 32 V HN 0.851 nan 8.190 nan 0.000 0.447 33 T N -1.447 113.113 114.554 0.009 0.000 2.821 33 T HA -0.132 4.218 4.350 0.000 0.000 0.267 33 T C 1.823 176.506 174.700 -0.029 0.000 1.046 33 T CA 1.464 63.563 62.100 -0.002 0.000 1.139 33 T CB -0.308 68.585 68.868 0.043 0.000 0.871 33 T HN 0.269 nan 8.240 nan 0.000 0.454 34 I N 1.620 122.167 120.570 -0.038 0.000 2.286 34 I HA -0.023 4.147 4.170 0.000 0.000 0.245 34 I C 2.598 178.701 176.117 -0.023 0.000 1.104 34 I CA 1.229 62.472 61.300 -0.095 0.000 1.397 34 I CB -1.198 36.684 38.000 -0.197 0.000 1.072 34 I HN 0.440 nan 8.210 nan 0.000 0.417 35 E N 0.955 121.217 120.200 0.104 0.000 2.058 35 E HA -0.174 4.176 4.350 0.000 0.000 0.194 35 E C 2.305 178.957 176.600 0.086 0.000 0.997 35 E CA 1.368 57.900 56.400 0.220 0.000 0.801 35 E CB -0.377 29.426 29.700 0.172 0.000 0.746 35 E HN 0.557 nan 8.360 nan 0.000 0.450 36 G N 1.315 110.110 108.800 -0.008 0.000 2.453 36 G HA2 -0.282 3.678 3.960 0.000 0.000 0.215 36 G HA3 -0.282 3.678 3.960 0.000 0.000 0.215 36 G C 1.602 176.406 174.900 -0.160 0.000 1.201 36 G CA 0.760 45.786 45.100 -0.123 0.000 0.784 36 G HN 0.190 nan 8.290 nan 0.000 0.545 37 I N 0.868 121.356 120.570 -0.137 0.000 2.264 37 I HA -0.133 4.037 4.170 0.000 0.000 0.248 37 I C 2.401 178.477 176.117 -0.069 0.000 1.111 37 I CA 0.793 62.019 61.300 -0.123 0.000 1.382 37 I CB -0.053 37.896 38.000 -0.086 0.000 1.060 37 I HN 0.064 nan 8.210 nan 0.000 0.418 38 I N 0.324 120.878 120.570 -0.025 0.000 2.142 38 I HA -0.253 3.917 4.170 0.000 0.000 0.240 38 I C 2.443 178.585 176.117 0.041 0.000 1.078 38 I CA 1.294 62.611 61.300 0.028 0.000 1.343 38 I CB -1.669 36.401 38.000 0.118 0.000 1.046 38 I HN 0.230 nan 8.210 nan 0.000 0.405 39 K N 1.614 122.040 120.400 0.044 0.000 2.020 39 K HA -0.149 4.171 4.320 0.000 0.000 0.212 39 K C 2.065 178.675 176.600 0.017 0.000 1.050 39 K CA 1.621 57.932 56.287 0.040 0.000 0.929 39 K CB -0.886 31.636 32.500 0.037 0.000 0.714 39 K HN 0.294 nan 8.250 nan 0.000 0.443 40 I N 0.557 121.102 120.570 -0.040 0.000 2.208 40 I HA -0.309 3.861 4.170 0.000 0.000 0.245 40 I C 2.416 178.529 176.117 -0.006 0.000 1.097 40 I CA 1.280 62.553 61.300 -0.045 0.000 1.363 40 I CB -0.114 37.785 38.000 -0.169 0.000 1.051 40 I HN 0.112 nan 8.210 nan 0.000 0.413 41 R N -0.134 120.359 120.500 -0.011 0.000 2.100 41 R HA -0.025 4.315 4.340 0.000 0.000 0.220 41 R C 2.319 178.631 176.300 0.020 0.000 1.091 41 R CA 1.878 57.980 56.100 0.003 0.000 0.986 41 R CB -0.723 29.573 30.300 -0.007 0.000 0.888 41 R HN 0.465 nan 8.270 nan 0.000 0.444 42 T N -3.905 110.668 114.554 0.031 0.000 3.023 42 T HA 0.185 4.535 4.350 0.000 0.000 0.249 42 T C 1.353 176.081 174.700 0.046 0.000 1.050 42 T CA 1.039 63.164 62.100 0.042 0.000 1.088 42 T CB 0.687 69.591 68.868 0.060 0.000 0.946 42 T HN 0.346 nan 8.240 nan 0.000 0.480 43 G N 1.220 110.049 108.800 0.048 0.000 2.176 43 G HA2 -0.190 3.770 3.960 0.000 0.000 0.232 43 G HA3 -0.190 3.770 3.960 0.000 0.000 0.232 43 G C -0.219 174.711 174.900 0.050 0.000 0.986 43 G CA -0.092 45.037 45.100 0.048 0.000 0.643 43 G HN 0.722 nan 8.290 nan 0.000 0.522 44 N N -0.314 118.422 118.700 0.060 0.000 2.417 44 N HA 0.671 5.411 4.740 0.000 0.000 0.300 44 N C -0.775 174.773 175.510 0.064 0.000 1.102 44 N CA -0.716 52.368 53.050 0.056 0.000 0.886 44 N CB 2.182 40.705 38.487 0.059 0.000 1.203 44 N HN 0.205 nan 8.380 nan 0.000 0.496 45 L N 2.224 123.469 121.223 0.037 0.000 2.280 45 L HA 0.505 4.845 4.340 0.000 0.000 0.287 45 L C -1.163 175.694 176.870 -0.022 0.000 1.023 45 L CA -0.330 54.530 54.840 0.033 0.000 0.819 45 L CB 0.269 42.347 42.059 0.032 0.000 1.212 45 L HN 0.551 nan 8.230 nan 0.000 0.420 46 N N 3.683 122.361 118.700 -0.037 0.000 2.381 46 N HA 0.458 5.198 4.740 0.000 0.000 0.294 46 N C -1.271 174.036 175.510 -0.337 0.000 1.216 46 N CA -0.709 52.195 53.050 -0.243 0.000 0.803 46 N CB 1.797 40.111 38.487 -0.288 0.000 1.372 46 N HN 0.591 nan 8.380 nan 0.000 0.500 47 Q N 0.591 120.143 119.800 -0.412 0.000 2.274 47 Q HA 0.444 4.785 4.340 0.000 0.000 0.260 47 Q C -1.053 174.650 176.000 -0.495 0.000 0.974 47 Q CA -0.516 55.118 55.803 -0.282 0.000 0.876 47 Q CB 1.587 30.245 28.738 -0.133 0.000 1.297 47 Q HN 0.489 nan 8.270 nan 0.000 0.446 48 Y N -0.355 119.970 120.300 0.042 0.000 2.621 48 Y HA 0.270 4.820 4.550 0.000 0.000 0.334 48 Y C 0.295 176.162 175.900 -0.055 0.000 1.074 48 Y CA -0.960 57.158 58.100 0.029 0.000 1.149 48 Y CB 2.007 40.455 38.460 -0.019 0.000 1.302 48 Y HN 0.459 nan 8.280 nan 0.000 0.501 49 S N 0.766 116.542 115.700 0.127 0.000 2.448 49 S HA 0.152 4.622 4.470 0.000 0.000 0.279 49 S C 0.394 174.849 174.600 -0.242 0.000 1.195 49 S CA -0.500 57.661 58.200 -0.065 0.000 1.051 49 S CB 0.267 63.431 63.200 -0.060 0.000 0.948 49 S HN 0.655 nan 8.310 nan 0.000 0.493 50 E N 3.215 123.189 120.200 -0.376 0.000 2.122 50 E HA -0.050 4.300 4.350 0.000 0.000 0.190 50 E C 1.855 178.183 176.600 -0.454 0.000 0.977 50 E CA 0.576 56.616 56.400 -0.600 0.000 0.820 50 E CB -0.167 28.820 29.700 -1.187 0.000 0.770 50 E HN 0.703 nan 8.360 nan 0.000 0.462 51 Q N 1.177 120.808 119.800 -0.283 0.000 2.135 51 Q HA -0.206 4.134 4.340 0.000 0.000 0.204 51 Q C 1.944 177.627 176.000 -0.528 0.000 0.981 51 Q CA 1.812 57.483 55.803 -0.219 0.000 0.856 51 Q CB -0.067 28.625 28.738 -0.077 0.000 0.902 51 Q HN 0.406 nan 8.270 nan 0.000 0.425 52 E N -0.746 118.954 120.200 -0.834 0.000 2.110 52 E HA -0.163 4.187 4.350 0.000 0.000 0.193 52 E C 1.764 178.140 176.600 -0.373 0.000 0.988 52 E CA 1.102 56.946 56.400 -0.926 0.000 0.804 52 E CB -0.080 29.225 29.700 -0.658 0.000 0.745 52 E HN 0.450 nan 8.360 nan 0.000 0.458 53 L N 0.256 121.285 121.223 -0.323 0.000 2.044 53 L HA -0.145 4.195 4.340 0.000 0.000 0.205 53 L C 2.635 179.440 176.870 -0.108 0.000 1.075 53 L CA 0.414 55.127 54.840 -0.210 0.000 0.747 53 L CB -0.485 41.371 42.059 -0.338 0.000 0.903 53 L HN 0.271 nan 8.230 nan 0.000 0.435 54 L N 0.314 121.379 121.223 -0.264 0.000 2.013 54 L HA -0.272 4.068 4.340 0.000 0.000 0.212 54 L C 2.038 178.959 176.870 0.085 0.000 1.073 54 L CA 2.025 56.834 54.840 -0.052 0.000 0.753 54 L CB -0.640 41.369 42.059 -0.083 0.000 0.890 54 L HN 0.250 nan 8.230 nan 0.000 0.432 55 D N -1.657 118.742 120.400 -0.001 0.000 2.194 55 D HA -0.073 4.567 4.640 0.000 0.000 0.204 55 D C 2.090 178.428 176.300 0.062 0.000 0.964 55 D CA 1.450 55.480 54.000 0.049 0.000 0.846 55 D CB -0.180 40.656 40.800 0.059 0.000 0.962 55 D HN 0.457 nan 8.370 nan 0.000 0.490 56 c N 0.223 118.843 118.600 0.034 0.000 2.700 56 c HA 0.078 4.648 4.570 0.000 0.000 0.297 56 c C 1.006 175.110 174.090 0.024 0.000 1.293 56 c CA -0.773 55.572 56.329 0.025 0.000 1.756 56 c CB -0.195 42.318 42.510 0.004 0.000 2.210 56 c HN 0.141 nan 8.230 nan 0.000 0.553 57 D N 1.239 121.680 120.400 0.068 0.000 2.435 57 D HA 0.081 4.721 4.640 0.000 0.000 0.230 57 D C 1.449 177.730 176.300 -0.032 0.000 1.215 57 D CA 0.115 54.136 54.000 0.034 0.000 0.947 57 D CB 0.316 41.169 40.800 0.088 0.000 1.048 57 D HN 0.058 nan 8.370 nan 0.000 0.512 58 R N 2.727 123.209 120.500 -0.031 0.000 2.189 58 R HA 0.009 4.349 4.340 0.000 0.000 0.223 58 R C 1.675 177.918 176.300 -0.095 0.000 1.092 58 R CA 0.450 56.529 56.100 -0.035 0.000 0.989 58 R CB -0.240 30.064 30.300 0.007 0.000 0.876 58 R HN 0.468 nan 8.270 nan 0.000 0.457 59 R N 0.189 120.601 120.500 -0.147 0.000 2.189 59 R HA 0.032 4.372 4.340 0.000 0.000 0.223 59 R C 0.502 176.535 176.300 -0.445 0.000 1.092 59 R CA 0.622 56.601 56.100 -0.202 0.000 0.989 59 R CB 0.181 30.343 30.300 -0.230 0.000 0.876 59 R HN 0.029 nan 8.270 nan 0.000 0.457 60 S N -1.057 114.260 115.700 -0.637 0.000 2.713 60 S HA 0.208 4.678 4.470 0.000 0.000 0.277 60 S C -0.428 173.567 174.600 -1.007 0.000 1.168 60 S CA -0.565 56.888 58.200 -1.246 0.000 0.994 60 S CB 0.531 62.627 63.200 -1.840 0.000 1.054 60 S HN 0.153 nan 8.310 nan 0.000 0.555 61 Y N 0.842 120.891 120.300 -0.418 0.000 2.781 61 Y HA 0.451 5.001 4.550 0.000 0.000 0.326 61 Y C 1.423 177.314 175.900 -0.014 0.000 1.019 61 Y CA -0.311 57.692 58.100 -0.162 0.000 1.372 61 Y CB -0.677 37.696 38.460 -0.145 0.000 1.260 61 Y HN 0.968 nan 8.280 nan 0.000 0.546 62 G N 0.377 109.281 108.800 0.173 0.000 2.665 62 G HA2 -0.401 3.559 3.960 0.000 0.000 0.326 62 G HA3 -0.401 3.559 3.960 0.000 0.000 0.326 62 G C 1.188 176.336 174.900 0.412 0.000 1.231 62 G CA 0.640 45.944 45.100 0.339 0.000 0.992 62 G HN 0.438 nan 8.290 nan 0.000 0.549 63 c N 1.677 120.439 118.600 0.270 0.000 2.539 63 c HA 0.208 4.778 4.570 0.000 0.000 0.271 63 c C 2.125 176.339 174.090 0.206 0.000 1.412 63 c CA 0.762 57.232 56.329 0.236 0.000 1.729 63 c CB -1.381 41.222 42.510 0.155 0.000 1.739 63 c HN 0.550 nan 8.230 nan 0.000 0.570 64 N N 0.624 119.445 118.700 0.202 0.000 2.270 64 N HA 0.250 4.990 4.740 0.000 0.000 0.198 64 N C 0.739 176.339 175.510 0.150 0.000 1.117 64 N CA 0.855 53.993 53.050 0.147 0.000 0.845 64 N CB 0.628 39.179 38.487 0.106 0.000 0.980 64 N HN 0.628 nan 8.380 nan 0.000 0.486 65 G N -1.220 107.684 108.800 0.174 0.000 2.440 65 G HA2 0.324 4.284 3.960 0.000 0.000 0.684 65 G HA3 0.324 4.284 3.960 0.000 0.000 0.684 65 G C -0.551 173.977 174.900 -0.621 0.000 1.309 65 G CA -0.576 44.524 45.100 -0.000 0.000 0.931 65 G HN 0.454 nan 8.290 nan 0.000 0.612 66 G N -1.768 106.349 108.800 -1.139 0.000 2.342 66 G HA2 0.669 4.629 3.960 0.000 0.000 0.297 66 G HA3 0.669 4.629 3.960 0.000 0.000 0.297 66 G C -2.054 171.968 174.900 -1.463 0.000 1.313 66 G CA -0.420 43.403 45.100 -2.128 0.000 0.830 66 G HN 1.309 nan 8.290 nan 0.000 0.506 67 Y N 0.318 120.082 120.300 -0.893 0.000 2.345 67 Y HA 0.457 5.007 4.550 0.000 0.000 0.331 67 Y C -1.707 173.863 175.900 -0.551 0.000 0.959 67 Y CA -2.436 55.229 58.100 -0.725 0.000 1.204 67 Y CB 2.227 39.817 38.460 -1.451 0.000 1.135 67 Y HN 0.257 nan 8.280 nan 0.000 0.477 68 P HA -0.193 nan 4.420 nan 0.000 0.216 68 P C 1.612 178.779 177.300 -0.222 0.000 1.150 68 P CA 1.834 64.922 63.100 -0.020 0.000 0.837 68 P CB 0.020 31.774 31.700 0.091 0.000 0.786 69 W N -0.847 120.232 121.300 -0.368 0.000 2.388 69 W HA -0.014 4.646 4.660 0.000 0.000 0.294 69 W C 1.829 178.158 176.519 -0.316 0.000 1.212 69 W CA 0.966 57.902 57.345 -0.682 0.000 1.271 69 W CB -1.972 26.630 29.460 -1.429 0.000 1.126 69 W HN -0.053 nan 8.180 nan 0.000 0.535 70 S N 1.609 116.602 115.700 -1.177 0.000 2.356 70 S HA -0.092 4.378 4.470 0.000 0.000 0.223 70 S C 2.299 176.705 174.600 -0.323 0.000 1.032 70 S CA 2.392 60.085 58.200 -0.845 0.000 1.005 70 S CB -0.760 61.821 63.200 -1.033 0.000 0.867 70 S HN 0.314 nan 8.310 nan 0.000 0.449 71 A N 1.574 124.272 122.820 -0.205 0.000 1.892 71 A HA -0.063 4.257 4.320 0.000 0.000 0.218 71 A C 2.219 179.756 177.584 -0.078 0.000 1.188 71 A CA 1.670 53.695 52.037 -0.021 0.000 0.631 71 A CB -0.995 18.071 19.000 0.110 0.000 0.822 71 A HN 0.575 nan 8.150 nan 0.000 0.447 72 L N -0.934 120.230 121.223 -0.097 0.000 2.131 72 L HA -0.211 4.129 4.340 0.000 0.000 0.210 72 L C 2.887 179.708 176.870 -0.081 0.000 1.092 72 L CA 1.107 55.896 54.840 -0.084 0.000 0.759 72 L CB -0.433 41.588 42.059 -0.064 0.000 0.903 72 L HN 0.433 nan 8.230 nan 0.000 0.435 73 Q N -0.562 119.195 119.800 -0.071 0.000 2.123 73 Q HA -0.165 4.175 4.340 0.000 0.000 0.199 73 Q C 2.189 178.152 176.000 -0.062 0.000 0.966 73 Q CA 1.184 56.957 55.803 -0.049 0.000 0.845 73 Q CB -0.343 28.391 28.738 -0.007 0.000 0.907 73 Q HN 0.330 nan 8.270 nan 0.000 0.439 74 L N 0.126 121.322 121.223 -0.045 0.000 1.989 74 L HA -0.149 4.191 4.340 0.000 0.000 0.211 74 L C 2.259 179.101 176.870 -0.047 0.000 1.071 74 L CA 1.532 56.383 54.840 0.018 0.000 0.749 74 L CB -0.932 41.134 42.059 0.012 0.000 0.890 74 L HN -0.030 nan 8.230 nan 0.000 0.431 75 V N -0.063 119.780 119.914 -0.119 0.000 2.469 75 V HA -0.289 3.832 4.120 0.000 0.000 0.251 75 V C 2.703 178.669 176.094 -0.214 0.000 1.064 75 V CA 1.547 63.725 62.300 -0.204 0.000 1.066 75 V CB -1.348 30.349 31.823 -0.210 0.000 0.667 75 V HN 0.604 nan 8.190 nan 0.000 0.461 76 A N -0.879 121.843 122.820 -0.163 0.000 1.930 76 A HA -0.189 4.132 4.320 0.000 0.000 0.215 76 A C 2.158 179.625 177.584 -0.194 0.000 1.176 76 A CA 1.678 53.620 52.037 -0.158 0.000 0.632 76 A CB -0.356 18.574 19.000 -0.118 0.000 0.819 76 A HN 0.495 nan 8.150 nan 0.000 0.445 77 Q N -1.654 118.008 119.800 -0.230 0.000 2.062 77 Q HA -0.031 4.309 4.340 0.000 0.000 0.196 77 Q C 1.409 177.123 176.000 -0.477 0.000 0.967 77 Q CA 1.932 57.499 55.803 -0.393 0.000 0.832 77 Q CB -0.249 28.168 28.738 -0.535 0.000 0.899 77 Q HN 0.742 nan 8.270 nan 0.000 0.442 78 Y N -2.068 118.089 120.300 -0.238 0.000 2.453 78 Y HA 0.548 5.098 4.550 0.000 0.000 0.273 78 Y C 1.136 176.520 175.900 -0.859 0.000 1.130 78 Y CA 0.525 58.402 58.100 -0.372 0.000 1.271 78 Y CB 0.164 38.485 38.460 -0.230 0.000 1.253 78 Y HN 0.136 nan 8.280 nan 0.000 0.512 79 G N 0.049 108.316 108.800 -0.887 0.000 2.346 79 G HA2 0.232 4.192 3.960 0.000 0.000 0.294 79 G HA3 0.232 4.192 3.960 0.000 0.000 0.294 79 G C -2.006 172.321 174.900 -0.956 0.000 1.294 79 G CA -0.434 44.089 45.100 -0.963 0.000 0.962 79 G HN 0.264 nan 8.290 nan 0.000 0.508 80 I N -1.001 119.275 120.570 -0.490 0.000 3.006 80 I HA 0.696 4.866 4.170 0.000 0.000 0.306 80 I C -0.627 175.484 176.117 -0.010 0.000 1.250 80 I CA -1.100 60.113 61.300 -0.145 0.000 0.996 80 I CB 2.216 40.084 38.000 -0.221 0.000 1.261 80 I HN 0.778 nan 8.210 nan 0.000 0.442 81 H N 3.263 122.469 119.070 0.227 0.000 2.496 81 H HA 0.425 4.981 4.556 0.000 0.000 0.342 81 H C -1.195 174.259 175.328 0.210 0.000 1.170 81 H CA -0.011 56.135 56.048 0.164 0.000 1.274 81 H CB 0.948 30.844 29.762 0.223 0.000 1.538 81 H HN 0.321 nan 8.280 nan 0.000 0.542 82 Y N 0.625 121.136 120.300 0.352 0.000 2.550 82 Y HA -0.073 4.477 4.550 0.000 0.000 0.343 82 Y C 2.012 177.972 175.900 0.100 0.000 1.245 82 Y CA 0.101 58.263 58.100 0.104 0.000 1.462 82 Y CB 0.358 38.832 38.460 0.023 0.000 1.340 82 Y HN 0.618 nan 8.280 nan 0.000 0.604 83 R N 1.660 122.264 120.500 0.173 0.000 2.096 83 R HA -0.177 4.163 4.340 0.000 0.000 0.235 83 R C 1.592 177.960 176.300 0.114 0.000 1.127 83 R CA 1.865 58.025 56.100 0.099 0.000 0.968 83 R CB -0.191 30.115 30.300 0.010 0.000 0.861 83 R HN 0.929 nan 8.270 nan 0.000 0.440 84 N N -1.027 117.730 118.700 0.094 0.000 2.188 84 N HA -0.117 4.623 4.740 0.000 0.000 0.184 84 N C 1.147 176.710 175.510 0.089 0.000 1.018 84 N CA 1.635 54.725 53.050 0.066 0.000 0.858 84 N CB -0.414 38.084 38.487 0.019 0.000 0.989 84 N HN 0.111 nan 8.380 nan 0.000 0.426 85 T N -0.365 114.274 114.554 0.142 0.000 2.720 85 T HA -0.188 4.162 4.350 0.000 0.000 0.268 85 T C 0.264 174.998 174.700 0.058 0.000 1.037 85 T CA 1.145 63.296 62.100 0.085 0.000 1.144 85 T CB -0.260 68.676 68.868 0.114 0.000 0.864 85 T HN 0.289 nan 8.240 nan 0.000 0.444 86 Y N 3.144 123.445 120.300 0.003 0.000 2.658 86 Y HA 0.339 4.889 4.550 0.000 0.000 0.362 86 Y C -2.656 173.249 175.900 0.008 0.000 1.017 86 Y CA -4.065 54.021 58.100 -0.023 0.000 1.134 86 Y CB 0.685 39.137 38.460 -0.012 0.000 1.144 86 Y HN 0.043 nan 8.280 nan 0.000 0.655 87 P HA -0.035 nan 4.420 nan 0.000 0.271 87 P C -0.668 176.740 177.300 0.181 0.000 1.233 87 P CA -0.002 63.192 63.100 0.156 0.000 0.789 87 P CB 1.247 33.007 31.700 0.100 0.000 0.951 88 Y N 0.809 121.123 120.300 0.023 0.000 2.319 88 Y HA 0.085 4.635 4.550 0.000 0.000 0.328 88 Y C 1.339 177.269 175.900 0.050 0.000 1.133 88 Y CA 0.403 58.513 58.100 0.017 0.000 1.265 88 Y CB 0.632 39.114 38.460 0.037 0.000 1.218 88 Y HN 0.425 nan 8.280 nan 0.000 0.508 89 E N 2.832 122.719 120.200 -0.522 0.000 2.514 89 E HA 0.186 4.537 4.350 0.000 0.000 0.215 89 E C 1.062 177.305 176.600 -0.596 0.000 0.946 89 E CA 0.367 56.526 56.400 -0.402 0.000 1.038 89 E CB 0.606 30.190 29.700 -0.193 0.000 1.069 89 E HN 1.032 nan 8.360 nan 0.000 0.503 90 G N 2.032 110.062 108.800 -1.282 0.000 2.225 90 G HA2 -0.263 3.697 3.960 0.000 0.000 0.267 90 G HA3 -0.263 3.697 3.960 0.000 0.000 0.267 90 G C -0.153 174.598 174.900 -0.247 0.000 1.024 90 G CA 0.703 45.329 45.100 -0.790 0.000 0.784 90 G HN 0.251 nan 8.290 nan 0.000 0.507 91 V N -1.017 118.771 119.914 -0.209 0.000 3.048 91 V HA 0.602 4.722 4.120 0.000 0.000 0.303 91 V C -0.135 175.948 176.094 -0.018 0.000 1.214 91 V CA -0.647 61.618 62.300 -0.057 0.000 0.984 91 V CB 2.067 33.858 31.823 -0.053 0.000 1.054 91 V HN 0.483 nan 8.190 nan 0.000 0.430 92 Q N 4.446 124.269 119.800 0.039 0.000 2.288 92 Q HA 0.585 4.925 4.340 0.000 0.000 0.254 92 Q C -0.399 175.640 176.000 0.065 0.000 0.932 92 Q CA -0.225 55.617 55.803 0.065 0.000 0.902 92 Q CB 0.982 29.780 28.738 0.101 0.000 1.203 92 Q HN 0.702 nan 8.270 nan 0.000 0.415 93 R N 1.409 121.951 120.500 0.070 0.000 3.003 93 R HA 0.305 4.645 4.340 0.000 0.000 0.251 93 R C -1.078 175.302 176.300 0.134 0.000 1.265 93 R CA -0.916 55.244 56.100 0.100 0.000 1.026 93 R CB 0.517 30.849 30.300 0.054 0.000 1.307 93 R HN 0.602 nan 8.270 nan 0.000 0.475 94 Y N -0.990 119.342 120.300 0.053 0.000 2.357 94 Y HA 0.260 4.810 4.550 0.000 0.000 0.340 94 Y C 0.334 176.290 175.900 0.094 0.000 1.260 94 Y CA -1.667 56.465 58.100 0.053 0.000 1.425 94 Y CB 0.245 38.720 38.460 0.025 0.000 1.326 94 Y HN 0.441 nan 8.280 nan 0.000 0.580 95 c N 4.433 123.099 118.600 0.109 0.000 2.624 95 c HA 0.347 4.917 4.570 0.000 0.000 0.397 95 c C 0.951 175.036 174.090 -0.010 0.000 1.331 95 c CA -0.582 55.797 56.329 0.082 0.000 1.716 95 c CB -1.306 41.262 42.510 0.097 0.000 2.452 95 c HN 1.005 nan 8.230 nan 0.000 0.586 96 R N 3.773 124.225 120.500 -0.080 0.000 2.507 96 R HA 0.094 4.434 4.340 0.000 0.000 0.298 96 R C 1.942 178.129 176.300 -0.188 0.000 0.999 96 R CA -0.094 55.823 56.100 -0.304 0.000 1.082 96 R CB 0.240 30.088 30.300 -0.753 0.000 1.246 96 R HN 0.764 nan 8.270 nan 0.000 0.553 97 S N 1.508 117.268 115.700 0.101 0.000 2.377 97 S HA -0.225 4.245 4.470 0.000 0.000 0.224 97 S C 1.813 176.409 174.600 -0.007 0.000 1.042 97 S CA 1.338 59.644 58.200 0.176 0.000 1.086 97 S CB -0.113 63.245 63.200 0.264 0.000 0.995 97 S HN 0.397 nan 8.310 nan 0.000 0.428 98 R N 0.969 121.451 120.500 -0.030 0.000 2.091 98 R HA -0.170 4.170 4.340 0.000 0.000 0.238 98 R C 2.604 178.857 176.300 -0.079 0.000 1.136 98 R CA 1.608 57.674 56.100 -0.056 0.000 0.959 98 R CB -0.486 29.801 30.300 -0.022 0.000 0.856 98 R HN 0.740 nan 8.270 nan 0.000 0.437 99 E N 1.467 121.615 120.200 -0.087 0.000 2.130 99 E HA -0.228 4.122 4.350 0.000 0.000 0.196 99 E C 1.178 177.672 176.600 -0.176 0.000 0.998 99 E CA 1.586 57.921 56.400 -0.108 0.000 0.806 99 E CB -0.022 29.618 29.700 -0.099 0.000 0.738 99 E HN 0.197 nan 8.360 nan 0.000 0.459 100 K N 0.381 120.610 120.400 -0.284 0.000 2.458 100 K HA 0.193 4.513 4.320 0.000 0.000 0.194 100 K C 0.343 176.761 176.600 -0.304 0.000 1.024 100 K CA 0.273 56.319 56.287 -0.401 0.000 1.108 100 K CB 0.750 32.818 32.500 -0.720 0.000 0.846 100 K HN 0.377 nan 8.250 nan 0.000 0.518 101 G N 1.948 110.668 108.800 -0.134 0.000 2.610 101 G HA2 -0.172 3.788 3.960 0.000 0.000 0.304 101 G HA3 -0.172 3.788 3.960 0.000 0.000 0.304 101 G C -2.901 172.059 174.900 0.099 0.000 1.309 101 G CA -1.150 43.940 45.100 -0.016 0.000 0.906 101 G HN -0.035 nan 8.290 nan 0.000 0.521 102 P HA 0.406 nan 4.420 nan 0.000 0.271 102 P C -0.402 176.818 177.300 -0.134 0.000 1.218 102 P CA -0.111 62.951 63.100 -0.064 0.000 0.780 102 P CB 0.210 31.902 31.700 -0.012 0.000 0.901 103 Y N 0.574 120.724 120.300 -0.251 0.000 2.683 103 Y HA 0.106 4.656 4.550 0.000 0.000 0.340 103 Y C 2.018 177.715 175.900 -0.338 0.000 1.245 103 Y CA 0.481 58.243 58.100 -0.564 0.000 1.485 103 Y CB -0.244 37.999 38.460 -0.362 0.000 1.328 103 Y HN 0.481 nan 8.280 nan 0.000 0.603 104 A N 2.397 125.072 122.820 -0.242 0.000 1.930 104 A HA 0.440 4.760 4.320 0.000 0.000 0.215 104 A C 0.890 178.356 177.584 -0.197 0.000 1.176 104 A CA 1.251 53.041 52.037 -0.412 0.000 0.632 104 A CB -0.305 17.991 19.000 -1.173 0.000 0.819 104 A HN 0.773 nan 8.150 nan 0.000 0.445 105 A N -1.331 121.372 122.820 -0.195 0.000 2.594 105 A HA 0.671 4.991 4.320 0.000 0.000 0.295 105 A C -0.722 176.703 177.584 -0.265 0.000 1.071 105 A CA -0.552 51.355 52.037 -0.217 0.000 0.685 105 A CB 1.112 19.925 19.000 -0.311 0.000 1.285 105 A HN 0.200 nan 8.150 nan 0.000 0.405 106 K N 0.481 120.755 120.400 -0.211 0.000 2.464 106 K HA 0.682 5.003 4.320 0.000 0.000 0.253 106 K C -0.367 176.127 176.600 -0.177 0.000 0.933 106 K CA -0.157 56.000 56.287 -0.217 0.000 0.801 106 K CB 1.999 34.399 32.500 -0.167 0.000 1.271 106 K HN 0.983 nan 8.250 nan 0.000 0.430 107 T N -1.164 113.284 114.554 -0.178 0.000 2.923 107 T HA 0.323 4.673 4.350 0.000 0.000 0.281 107 T C 0.306 174.942 174.700 -0.107 0.000 0.995 107 T CA -0.588 61.434 62.100 -0.130 0.000 0.985 107 T CB 1.091 69.886 68.868 -0.122 0.000 1.114 107 T HN 0.476 nan 8.240 nan 0.000 0.548 108 D N -0.290 120.063 120.400 -0.078 0.000 2.355 108 D HA 0.320 4.960 4.640 0.000 0.000 0.206 108 D C 1.025 177.287 176.300 -0.063 0.000 1.010 108 D CA 0.599 54.560 54.000 -0.065 0.000 0.875 108 D CB 0.583 41.357 40.800 -0.044 0.000 0.966 108 D HN 0.874 nan 8.370 nan 0.000 0.512 109 G N -0.479 108.284 108.800 -0.061 0.000 2.428 109 G HA2 0.441 4.401 3.960 0.000 0.000 0.304 109 G HA3 0.441 4.401 3.960 0.000 0.000 0.304 109 G C -1.886 172.977 174.900 -0.061 0.000 1.303 109 G CA -0.519 44.546 45.100 -0.058 0.000 0.825 109 G HN -0.061 nan 8.290 nan 0.000 0.484 110 V N -0.396 119.482 119.914 -0.060 0.000 2.841 110 V HA 0.830 4.950 4.120 0.000 0.000 0.310 110 V C -0.362 175.671 176.094 -0.101 0.000 1.090 110 V CA -0.937 61.325 62.300 -0.064 0.000 0.930 110 V CB 1.929 33.751 31.823 -0.003 0.000 1.014 110 V HN 0.874 nan 8.190 nan 0.000 0.425 111 R N 1.467 121.799 120.500 -0.281 0.000 2.795 111 R HA 0.635 4.975 4.340 0.000 0.000 0.275 111 R C -0.948 175.149 176.300 -0.338 0.000 0.981 111 R CA -0.672 55.218 56.100 -0.348 0.000 0.917 111 R CB 2.342 32.343 30.300 -0.499 0.000 1.202 111 R HN 0.819 nan 8.270 nan 0.000 0.469 112 Q N 1.260 120.899 119.800 -0.268 0.000 2.230 112 Q HA 0.433 4.773 4.340 0.000 0.000 0.253 112 Q C -1.029 174.798 176.000 -0.289 0.000 0.919 112 Q CA -0.716 54.758 55.803 -0.549 0.000 0.908 112 Q CB 1.621 30.013 28.738 -0.576 0.000 1.245 112 Q HN 0.379 nan 8.270 nan 0.000 0.437 113 V N 4.313 124.077 119.914 -0.250 0.000 2.498 113 V HA 0.054 4.174 4.120 0.000 0.000 0.279 113 V C 0.091 176.099 176.094 -0.143 0.000 1.048 113 V CA -0.337 61.936 62.300 -0.046 0.000 0.967 113 V CB 1.232 33.059 31.823 0.006 0.000 0.988 113 V HN 0.861 nan 8.190 nan 0.000 0.473 114 Q N 7.614 127.361 119.800 -0.088 0.000 2.262 114 Q HA 0.041 4.381 4.340 0.000 0.000 0.298 114 Q C -2.100 173.819 176.000 -0.136 0.000 1.083 114 Q CA -0.899 54.844 55.803 -0.100 0.000 0.962 114 Q CB 0.674 29.377 28.738 -0.058 0.000 1.104 114 Q HN 0.513 nan 8.270 nan 0.000 0.376 115 P HA -0.092 nan 4.420 nan 0.000 0.273 115 P C -1.014 176.173 177.300 -0.188 0.000 1.250 115 P CA 0.046 62.945 63.100 -0.336 0.000 0.793 115 P CB 0.172 31.500 31.700 -0.620 0.000 1.011 116 Y N -2.314 118.035 120.300 0.081 0.000 3.001 116 Y HA -0.218 4.333 4.550 0.000 0.000 0.207 116 Y C 0.499 176.404 175.900 0.008 0.000 1.231 116 Y CA 0.683 58.849 58.100 0.110 0.000 1.024 116 Y CB -2.677 35.789 38.460 0.009 0.000 1.267 116 Y HN 0.399 nan 8.280 nan 0.000 0.501 117 N N 0.371 119.045 118.700 -0.043 0.000 2.629 117 N HA 0.145 4.885 4.740 0.000 0.000 0.277 117 N C 0.573 175.838 175.510 -0.408 0.000 1.188 117 N CA -0.193 52.766 53.050 -0.151 0.000 0.835 117 N CB 1.156 39.588 38.487 -0.092 0.000 1.420 117 N HN 0.482 nan 8.380 nan 0.000 0.542 118 Q N 2.708 122.214 119.800 -0.490 0.000 2.050 118 Q HA -0.062 4.278 4.340 0.000 0.000 0.202 118 Q C 1.472 177.239 176.000 -0.388 0.000 0.980 118 Q CA 2.385 57.783 55.803 -0.675 0.000 0.840 118 Q CB -0.327 28.183 28.738 -0.380 0.000 0.898 118 Q HN 0.755 nan 8.270 nan 0.000 0.424 119 G N 0.375 109.024 108.800 -0.251 0.000 2.469 119 G HA2 -0.319 3.641 3.960 0.000 0.000 0.219 119 G HA3 -0.319 3.641 3.960 0.000 0.000 0.219 119 G C 1.479 176.291 174.900 -0.146 0.000 1.150 119 G CA 1.077 46.064 45.100 -0.188 0.000 0.763 119 G HN 0.537 nan 8.290 nan 0.000 0.561 120 A N 0.204 122.940 122.820 -0.140 0.000 1.902 120 A HA 0.063 4.383 4.320 0.000 0.000 0.217 120 A C 2.360 179.920 177.584 -0.040 0.000 1.181 120 A CA 1.744 53.745 52.037 -0.061 0.000 0.623 120 A CB -0.407 18.553 19.000 -0.067 0.000 0.818 120 A HN 0.454 nan 8.150 nan 0.000 0.443 121 L N -0.217 120.920 121.223 -0.143 0.000 2.056 121 L HA -0.046 4.294 4.340 0.000 0.000 0.207 121 L C 2.258 179.079 176.870 -0.082 0.000 1.078 121 L CA 1.577 56.349 54.840 -0.114 0.000 0.749 121 L CB -0.541 41.394 42.059 -0.206 0.000 0.901 121 L HN 0.398 nan 8.230 nan 0.000 0.433 122 L N -1.874 119.247 121.223 -0.170 0.000 2.083 122 L HA -0.252 4.089 4.340 0.000 0.000 0.209 122 L C 2.509 179.344 176.870 -0.059 0.000 1.083 122 L CA 1.350 56.021 54.840 -0.281 0.000 0.752 122 L CB -0.851 40.871 42.059 -0.562 0.000 0.899 122 L HN 0.326 nan 8.230 nan 0.000 0.433 123 Y N 0.729 120.946 120.300 -0.139 0.000 2.128 123 Y HA -0.284 4.266 4.550 0.000 0.000 0.284 123 Y C 2.852 178.730 175.900 -0.037 0.000 1.154 123 Y CA 1.573 59.632 58.100 -0.068 0.000 1.149 123 Y CB -0.388 38.024 38.460 -0.080 0.000 0.976 123 Y HN 0.059 nan 8.280 nan 0.000 0.505 124 S N 0.415 116.023 115.700 -0.155 0.000 2.353 124 S HA -0.213 4.258 4.470 0.000 0.000 0.222 124 S C 2.148 176.642 174.600 -0.177 0.000 1.035 124 S CA 1.748 59.757 58.200 -0.319 0.000 1.025 124 S CB -0.633 62.414 63.200 -0.255 0.000 0.902 124 S HN 0.483 nan 8.310 nan 0.000 0.440 125 I N 1.819 122.402 120.570 0.022 0.000 2.151 125 I HA -0.303 3.867 4.170 0.000 0.000 0.243 125 I C 2.664 179.009 176.117 0.381 0.000 1.080 125 I CA 1.271 62.714 61.300 0.239 0.000 1.339 125 I CB -0.551 37.659 38.000 0.350 0.000 1.039 125 I HN 0.281 nan 8.210 nan 0.000 0.409 126 A N 0.587 123.577 122.820 0.283 0.000 1.986 126 A HA -0.228 4.092 4.320 0.000 0.000 0.220 126 A C 2.061 179.797 177.584 0.253 0.000 1.171 126 A CA 1.974 54.150 52.037 0.230 0.000 0.640 126 A CB -0.631 18.454 19.000 0.143 0.000 0.811 126 A HN 0.498 nan 8.150 nan 0.000 0.451 127 N N -0.632 118.109 118.700 0.068 0.000 2.336 127 N HA 0.000 4.741 4.740 0.000 0.000 0.177 127 N C 0.575 176.073 175.510 -0.021 0.000 1.018 127 N CA 1.214 54.260 53.050 -0.008 0.000 0.878 127 N CB 0.111 38.413 38.487 -0.309 0.000 0.997 127 N HN 0.902 nan 8.380 nan 0.000 0.433 128 Q N -1.035 118.701 119.800 -0.107 0.000 2.959 128 Q HA 0.320 4.660 4.340 0.000 0.000 0.288 128 Q C -3.386 172.421 176.000 -0.322 0.000 0.911 128 Q CA -1.325 54.153 55.803 -0.541 0.000 0.800 128 Q CB 1.160 29.656 28.738 -0.404 0.000 1.645 128 Q HN -0.219 nan 8.270 nan 0.000 0.454 129 P HA 0.161 nan 4.420 nan 0.000 0.268 129 P C -0.992 176.302 177.300 -0.011 0.000 1.204 129 P CA -0.026 63.009 63.100 -0.109 0.000 0.768 129 P CB 0.733 32.360 31.700 -0.122 0.000 0.842 130 V N 2.321 122.284 119.914 0.082 0.000 2.735 130 V HA 0.360 4.480 4.120 0.000 0.000 0.310 130 V C 0.155 176.345 176.094 0.161 0.000 1.061 130 V CA -0.644 61.743 62.300 0.145 0.000 0.913 130 V CB 2.101 34.004 31.823 0.134 0.000 1.005 130 V HN 0.469 nan 8.190 nan 0.000 0.428 131 S N 3.244 119.063 115.700 0.199 0.000 2.505 131 S HA 0.592 5.062 4.470 0.000 0.000 0.276 131 S C -0.513 174.211 174.600 0.206 0.000 1.274 131 S CA -0.286 58.027 58.200 0.189 0.000 1.053 131 S CB 0.486 63.824 63.200 0.229 0.000 0.919 131 S HN 1.169 nan 8.310 nan 0.000 0.490 132 V N 3.281 123.287 119.914 0.154 0.000 3.078 132 V HA 0.957 5.077 4.120 0.000 0.000 0.311 132 V C -0.374 175.779 176.094 0.099 0.000 1.138 132 V CA -0.646 61.741 62.300 0.145 0.000 1.007 132 V CB 1.463 33.376 31.823 0.151 0.000 1.045 132 V HN 0.939 nan 8.190 nan 0.000 0.432 133 V N 1.577 121.552 119.914 0.101 0.000 3.001 133 V HA 1.003 5.123 4.120 0.000 0.000 0.314 133 V C -0.765 175.353 176.094 0.041 0.000 1.099 133 V CA -0.578 61.757 62.300 0.058 0.000 0.989 133 V CB 1.401 33.288 31.823 0.108 0.000 1.040 133 V HN 2.000 nan 8.190 nan 0.000 0.434 134 L N -0.510 120.712 121.223 -0.003 0.000 2.765 134 L HA 0.591 4.931 4.340 0.000 0.000 0.263 134 L C -0.672 176.150 176.870 -0.080 0.000 1.068 134 L CA -0.832 53.988 54.840 -0.033 0.000 0.903 134 L CB 1.775 43.803 42.059 -0.052 0.000 1.512 134 L HN 0.923 nan 8.230 nan 0.000 0.404 135 Q N 0.637 120.379 119.800 -0.097 0.000 2.349 135 Q HA 0.670 5.010 4.340 0.000 0.000 0.254 135 Q C -0.169 175.655 176.000 -0.293 0.000 0.980 135 Q CA 0.293 56.034 55.803 -0.103 0.000 0.924 135 Q CB 1.559 30.282 28.738 -0.025 0.000 1.209 135 Q HN 0.968 nan 8.270 nan 0.000 0.445 136 A N 3.618 126.228 122.820 -0.351 0.000 2.431 136 A HA 0.307 4.627 4.320 0.000 0.000 0.239 136 A C 1.539 179.090 177.584 -0.054 0.000 1.230 136 A CA 0.665 52.340 52.037 -0.605 0.000 0.928 136 A CB 0.252 18.818 19.000 -0.722 0.000 1.006 136 A HN 0.804 nan 8.150 nan 0.000 0.520 137 A N 0.418 123.235 122.820 -0.004 0.000 2.019 137 A HA 0.307 4.627 4.320 0.000 0.000 0.219 137 A C 1.605 179.258 177.584 0.115 0.000 1.164 137 A CA 1.084 53.158 52.037 0.062 0.000 0.644 137 A CB -0.981 18.042 19.000 0.039 0.000 0.805 137 A HN 0.764 nan 8.150 nan 0.000 0.449 138 G N -1.232 107.660 108.800 0.154 0.000 2.544 138 G HA2 0.274 4.234 3.960 0.000 0.000 0.242 138 G HA3 0.274 4.234 3.960 0.000 0.000 0.242 138 G C 0.711 175.763 174.900 0.253 0.000 1.247 138 G CA -0.117 45.099 45.100 0.192 0.000 0.840 138 G HN 0.317 nan 8.290 nan 0.000 0.578 139 K N 0.153 120.675 120.400 0.204 0.000 2.147 139 K HA -0.101 4.219 4.320 0.000 0.000 0.205 139 K C 1.593 178.341 176.600 0.247 0.000 1.049 139 K CA 1.390 57.792 56.287 0.193 0.000 0.936 139 K CB -0.008 32.573 32.500 0.136 0.000 0.722 139 K HN 0.592 nan 8.250 nan 0.000 0.446 140 D N -0.032 120.548 120.400 0.301 0.000 2.097 140 D HA -0.179 4.461 4.640 0.000 0.000 0.197 140 D C 1.742 178.266 176.300 0.373 0.000 0.984 140 D CA 0.988 55.219 54.000 0.384 0.000 0.826 140 D CB -0.245 40.833 40.800 0.463 0.000 0.973 140 D HN 0.166 nan 8.370 nan 0.000 0.460 141 F N 1.881 121.975 119.950 0.239 0.000 2.134 141 F HA -0.197 4.330 4.527 0.000 0.000 0.299 141 F C 2.535 178.502 175.800 0.279 0.000 1.097 141 F CA 1.518 59.460 58.000 -0.097 0.000 1.264 141 F CB -0.079 38.931 39.000 0.017 0.000 1.001 141 F HN -0.123 nan 8.300 nan 0.000 0.479 142 Q N 0.033 120.144 119.800 0.517 0.000 2.079 142 Q HA -0.097 4.243 4.340 0.000 0.000 0.200 142 Q C 1.726 178.021 176.000 0.491 0.000 0.974 142 Q CA 1.425 57.572 55.803 0.572 0.000 0.840 142 Q CB -0.214 28.710 28.738 0.311 0.000 0.898 142 Q HN 0.434 nan 8.270 nan 0.000 0.430 143 L N 0.853 122.237 121.223 0.268 0.000 2.672 143 L HA 0.098 4.438 4.340 0.000 0.000 0.236 143 L C -0.036 176.846 176.870 0.019 0.000 1.186 143 L CA -0.584 54.343 54.840 0.145 0.000 0.977 143 L CB -0.434 41.687 42.059 0.104 0.000 1.203 143 L HN 0.230 nan 8.230 nan 0.000 0.448 144 Y N 1.561 121.719 120.300 -0.237 0.000 2.650 144 Y HA -0.072 4.478 4.550 0.000 0.000 0.331 144 Y C 1.276 176.799 175.900 -0.628 0.000 1.165 144 Y CA 0.342 58.141 58.100 -0.502 0.000 1.473 144 Y CB 0.251 38.167 38.460 -0.906 0.000 1.224 144 Y HN 0.055 nan 8.280 nan 0.000 0.533 145 R N 3.546 123.507 120.500 -0.898 0.000 2.437 145 R HA 0.374 4.714 4.340 0.000 0.000 0.257 145 R C -0.173 175.599 176.300 -0.880 0.000 0.927 145 R CA 0.611 56.252 56.100 -0.765 0.000 1.078 145 R CB -0.017 30.058 30.300 -0.375 0.000 1.161 145 R HN 1.039 nan 8.270 nan 0.000 0.529 146 G N -0.876 107.075 108.800 -1.414 0.000 2.357 146 G HA2 0.315 4.275 3.960 0.000 0.000 0.643 146 G HA3 0.315 4.275 3.960 0.000 0.000 0.643 146 G C -0.318 174.386 174.900 -0.327 0.000 1.358 146 G CA -0.544 44.062 45.100 -0.822 0.000 0.986 146 G HN 0.541 nan 8.290 nan 0.000 0.620 147 G N -1.265 107.520 108.800 -0.025 0.000 2.549 147 G HA2 0.260 4.220 3.960 0.000 0.000 0.404 147 G HA3 0.260 4.220 3.960 0.000 0.000 0.404 147 G C -0.287 174.754 174.900 0.234 0.000 1.292 147 G CA -0.255 44.904 45.100 0.098 0.000 0.935 147 G HN 1.506 nan 8.290 nan 0.000 0.512 148 I N 0.961 121.633 120.570 0.171 0.000 2.322 148 I HA 0.314 4.484 4.170 0.000 0.000 0.292 148 I C 0.335 176.581 176.117 0.216 0.000 1.060 148 I CA -0.295 61.107 61.300 0.169 0.000 1.309 148 I CB 0.551 38.636 38.000 0.142 0.000 1.415 148 I HN 0.431 nan 8.210 nan 0.000 0.492 149 F N 8.017 127.980 119.950 0.023 0.000 2.456 149 F HA 0.228 4.755 4.527 0.000 0.000 0.358 149 F C 0.866 176.683 175.800 0.028 0.000 1.095 149 F CA -0.213 57.761 58.000 -0.043 0.000 1.216 149 F CB 1.013 39.816 39.000 -0.329 0.000 1.125 149 F HN 0.264 nan 8.300 nan 0.000 0.549 150 V N 2.811 122.421 119.914 -0.508 0.000 3.330 150 V HA 0.707 4.827 4.120 0.000 0.000 0.309 150 V C 0.523 176.253 176.094 -0.606 0.000 1.481 150 V CA 0.293 62.363 62.300 -0.384 0.000 1.068 150 V CB -0.392 31.321 31.823 -0.184 0.000 0.935 150 V HN 1.415 nan 8.190 nan 0.000 0.453 151 G N 1.130 109.123 108.800 -1.345 0.000 2.447 151 G HA2 -0.002 3.958 3.960 0.000 0.000 0.220 151 G HA3 -0.002 3.958 3.960 0.000 0.000 0.220 151 G C -3.030 171.559 174.900 -0.518 0.000 1.261 151 G CA -0.340 44.316 45.100 -0.741 0.000 1.000 151 G HN 0.445 nan 8.290 nan 0.000 0.515 152 P HA 0.504 nan 4.420 nan 0.000 0.269 152 P C 0.234 177.583 177.300 0.082 0.000 1.209 152 P CA 0.671 63.754 63.100 -0.027 0.000 0.776 152 P CB 0.625 32.342 31.700 0.027 0.000 0.876 153 c N -0.165 118.476 118.600 0.068 0.000 3.279 153 c HA 0.746 5.316 4.570 0.000 0.000 0.386 153 c C 0.428 174.557 174.090 0.066 0.000 1.081 153 c CA -0.466 55.938 56.329 0.126 0.000 1.192 153 c CB 1.203 43.862 42.510 0.249 0.000 1.552 153 c HN 0.704 nan 8.230 nan 0.000 0.559 154 G N 1.310 110.141 108.800 0.051 0.000 2.510 154 G HA2 0.533 4.493 3.960 0.000 0.000 0.280 154 G HA3 0.533 4.493 3.960 0.000 0.000 0.280 154 G C 0.314 175.206 174.900 -0.014 0.000 1.386 154 G CA 0.204 45.307 45.100 0.006 0.000 1.047 154 G HN 1.386 nan 8.290 nan 0.000 0.527 155 N N -1.148 117.509 118.700 -0.072 0.000 2.416 155 N HA 0.063 4.803 4.740 0.000 0.000 0.267 155 N C -0.345 175.124 175.510 -0.069 0.000 1.294 155 N CA -0.340 52.655 53.050 -0.092 0.000 0.891 155 N CB 0.558 38.895 38.487 -0.250 0.000 1.238 155 N HN 0.355 nan 8.380 nan 0.000 0.508 156 K N 1.371 121.749 120.400 -0.035 0.000 2.307 156 K HA 0.124 4.444 4.320 0.000 0.000 0.240 156 K C 0.373 176.980 176.600 0.010 0.000 1.214 156 K CA -0.461 55.820 56.287 -0.010 0.000 1.149 156 K CB 0.454 32.952 32.500 -0.004 0.000 1.668 156 K HN 0.220 nan 8.250 nan 0.000 0.314 157 V N -0.013 119.916 119.914 0.025 0.000 2.694 157 V HA -0.010 4.110 4.120 0.000 0.000 0.306 157 V C 0.315 176.442 176.094 0.055 0.000 1.054 157 V CA 0.334 62.659 62.300 0.040 0.000 1.161 157 V CB 0.653 32.516 31.823 0.065 0.000 0.916 157 V HN 0.773 nan 8.190 nan 0.000 0.490 158 D N 0.660 121.094 120.400 0.057 0.000 2.530 158 D HA 0.159 4.799 4.640 0.000 0.000 0.290 158 D C -0.119 176.268 176.300 0.146 0.000 1.398 158 D CA 0.147 54.198 54.000 0.084 0.000 0.848 158 D CB -0.609 40.228 40.800 0.060 0.000 1.279 158 D HN 0.808 nan 8.370 nan 0.000 0.483 159 H N 0.698 119.751 119.070 -0.028 0.000 2.759 159 H HA 0.784 5.340 4.556 0.000 0.000 0.354 159 H C -1.475 173.830 175.328 -0.037 0.000 1.074 159 H CA -0.575 55.441 56.048 -0.052 0.000 1.226 159 H CB 1.902 31.555 29.762 -0.182 0.000 1.648 159 H HN 0.163 nan 8.280 nan 0.000 0.529 160 A N 4.365 126.935 122.820 -0.417 0.000 2.304 160 A HA 0.713 5.033 4.320 0.000 0.000 0.323 160 A C -0.573 176.733 177.584 -0.464 0.000 1.195 160 A CA 0.073 51.954 52.037 -0.260 0.000 0.826 160 A CB 0.256 19.238 19.000 -0.030 0.000 1.184 160 A HN 0.732 nan 8.150 nan 0.000 0.496 161 V N -1.611 118.146 119.914 -0.262 0.000 3.105 161 V HA 1.016 5.136 4.120 0.000 0.000 0.311 161 V C -0.107 175.967 176.094 -0.034 0.000 1.287 161 V CA -0.549 61.632 62.300 -0.198 0.000 1.066 161 V CB 1.199 32.917 31.823 -0.175 0.000 1.105 161 V HN 1.862 nan 8.190 nan 0.000 0.462 162 A N -0.032 122.792 122.820 0.006 0.000 2.414 162 A HA 0.982 5.303 4.320 0.000 0.000 0.306 162 A C -0.222 177.444 177.584 0.136 0.000 1.054 162 A CA -0.296 51.787 52.037 0.075 0.000 0.724 162 A CB 1.487 20.526 19.000 0.064 0.000 1.267 162 A HN 2.317 nan 8.150 nan 0.000 0.418 163 A N 1.493 124.415 122.820 0.170 0.000 2.252 163 A HA 0.576 4.896 4.320 0.000 0.000 0.309 163 A C 0.125 177.862 177.584 0.256 0.000 1.285 163 A CA -0.288 51.885 52.037 0.227 0.000 0.900 163 A CB 0.623 19.760 19.000 0.229 0.000 1.157 163 A HN 1.319 nan 8.150 nan 0.000 0.536 164 V N 2.372 122.474 119.914 0.314 0.000 3.477 164 V HA 0.492 4.612 4.120 0.000 0.000 0.297 164 V C 0.938 177.277 176.094 0.407 0.000 1.433 164 V CA 1.157 63.688 62.300 0.384 0.000 1.052 164 V CB 0.029 32.071 31.823 0.365 0.000 0.895 164 V HN 1.323 nan 8.190 nan 0.000 0.438 165 G N -0.340 108.650 108.800 0.317 0.000 2.320 165 G HA2 0.492 4.452 3.960 0.000 0.000 0.296 165 G HA3 0.492 4.452 3.960 0.000 0.000 0.296 165 G C -1.807 173.220 174.900 0.211 0.000 1.306 165 G CA 0.080 45.261 45.100 0.134 0.000 0.836 165 G HN 0.364 nan 8.290 nan 0.000 0.517 166 Y N -2.541 117.816 120.300 0.094 0.000 2.741 166 Y HA 0.830 5.380 4.550 0.000 0.000 0.339 166 Y C 0.029 175.739 175.900 -0.318 0.000 1.226 166 Y CA -0.691 57.358 58.100 -0.086 0.000 1.072 166 Y CB 0.849 39.246 38.460 -0.105 0.000 1.331 166 Y HN 1.608 nan 8.280 nan 0.000 0.453 167 G N -0.296 108.100 108.800 -0.674 0.000 2.975 167 G HA2 0.560 4.520 3.960 0.000 0.000 0.291 167 G HA3 0.560 4.520 3.960 0.000 0.000 0.291 167 G C -2.779 171.722 174.900 -0.665 0.000 1.334 167 G CA -1.772 42.798 45.100 -0.883 0.000 0.843 167 G HN 0.382 nan 8.290 nan 0.000 0.548 168 P HA -0.054 nan 4.420 nan 0.000 0.215 168 P C 0.836 178.023 177.300 -0.190 0.000 1.153 168 P CA 1.655 64.564 63.100 -0.319 0.000 0.853 168 P CB 0.177 31.744 31.700 -0.221 0.000 0.788 169 N N -2.822 115.798 118.700 -0.133 0.000 2.299 169 N HA 0.085 4.826 4.740 0.000 0.000 0.246 169 N C -0.339 175.247 175.510 0.127 0.000 1.254 169 N CA -0.696 52.366 53.050 0.020 0.000 0.879 169 N CB -0.453 38.102 38.487 0.114 0.000 1.214 169 N HN 0.259 nan 8.380 nan 0.000 0.510 170 Y N -2.046 118.318 120.300 0.106 0.000 2.689 170 Y HA 0.685 5.235 4.550 0.000 0.000 0.333 170 Y C -1.573 174.440 175.900 0.187 0.000 1.208 170 Y CA -1.663 56.522 58.100 0.142 0.000 1.055 170 Y CB 0.977 39.523 38.460 0.143 0.000 1.304 170 Y HN -0.194 nan 8.280 nan 0.000 0.455 171 I N 2.651 123.505 120.570 0.473 0.000 2.433 171 I HA 0.354 4.524 4.170 0.000 0.000 0.292 171 I C -1.301 175.124 176.117 0.515 0.000 1.001 171 I CA -1.016 60.536 61.300 0.420 0.000 1.119 171 I CB 2.039 40.233 38.000 0.323 0.000 1.289 171 I HN 0.597 nan 8.210 nan 0.000 0.438 172 L N 7.856 129.370 121.223 0.486 0.000 2.265 172 L HA 0.492 4.832 4.340 0.000 0.000 0.288 172 L C -0.747 176.338 176.870 0.358 0.000 1.058 172 L CA 0.058 55.138 54.840 0.399 0.000 0.809 172 L CB 0.423 42.697 42.059 0.358 0.000 1.179 172 L HN 0.291 nan 8.230 nan 0.000 0.429 173 I N 4.897 125.675 120.570 0.346 0.000 2.441 173 I HA 0.367 4.537 4.170 0.000 0.000 0.295 173 I C -0.056 176.247 176.117 0.310 0.000 0.994 173 I CA -0.635 60.845 61.300 0.300 0.000 1.144 173 I CB 1.562 39.703 38.000 0.235 0.000 1.314 173 I HN 0.621 nan 8.210 nan 0.000 0.445 174 K N 4.810 125.309 120.400 0.165 0.000 2.253 174 K HA 0.268 4.588 4.320 0.000 0.000 0.277 174 K C -0.392 176.096 176.600 -0.187 0.000 1.053 174 K CA -0.346 55.811 56.287 -0.217 0.000 0.892 174 K CB 0.834 33.260 32.500 -0.123 0.000 1.102 174 K HN 0.559 nan 8.250 nan 0.000 0.469 175 N N 0.857 119.416 118.700 -0.235 0.000 2.491 175 N HA 0.205 4.945 4.740 0.000 0.000 0.279 175 N C -0.700 174.620 175.510 -0.316 0.000 1.236 175 N CA -0.474 52.391 53.050 -0.308 0.000 0.982 175 N CB 1.276 39.490 38.487 -0.455 0.000 1.194 175 N HN 0.483 nan 8.380 nan 0.000 0.582 176 S N -0.571 114.884 115.700 -0.409 0.000 2.740 176 S HA 0.273 4.743 4.470 0.000 0.000 0.244 176 S C -0.609 173.914 174.600 -0.128 0.000 1.101 176 S CA -0.676 57.334 58.200 -0.316 0.000 1.123 176 S CB -0.586 62.301 63.200 -0.520 0.000 1.012 176 S HN 0.535 nan 8.310 nan 0.000 0.491 177 W N 2.241 123.369 121.300 -0.287 0.000 3.067 177 W HA 0.616 5.276 4.660 -0.000 0.000 0.417 177 W C 1.098 177.547 176.519 -0.116 0.000 1.029 177 W CA -0.341 56.838 57.345 -0.278 0.000 1.992 177 W CB -0.314 28.845 29.460 -0.502 0.000 1.122 177 W HN 0.799 nan 8.180 nan 0.000 0.681 178 G N 0.197 109.061 108.800 0.107 0.000 2.699 178 G HA2 -0.217 3.743 3.960 0.000 0.000 0.686 178 G HA3 -0.217 3.743 3.960 0.000 0.000 0.686 178 G C 0.709 175.709 174.900 0.166 0.000 1.301 178 G CA -0.206 44.963 45.100 0.115 0.000 0.816 178 G HN 0.131 nan 8.290 nan 0.000 0.595 179 T N -2.043 112.591 114.554 0.133 0.000 3.088 179 T HA 0.289 4.639 4.350 0.000 0.000 0.259 179 T C 2.193 176.979 174.700 0.143 0.000 1.122 179 T CA 1.592 63.775 62.100 0.139 0.000 1.095 179 T CB 0.282 69.214 68.868 0.106 0.000 0.930 179 T HN 1.843 nan 8.240 nan 0.000 0.508 180 G N -0.100 108.792 108.800 0.153 0.000 2.985 180 G HA2 0.224 4.184 3.960 0.000 0.000 0.209 180 G HA3 0.224 4.184 3.960 0.000 0.000 0.209 180 G C -0.149 174.858 174.900 0.179 0.000 1.165 180 G CA -0.702 44.474 45.100 0.126 0.000 0.776 180 G HN 0.638 nan 8.290 nan 0.000 0.541 181 W N 0.725 122.055 121.300 0.049 0.000 2.573 181 W HA 0.512 5.172 4.660 0.000 0.000 0.326 181 W C 0.918 177.457 176.519 0.035 0.000 1.049 181 W CA 0.324 57.708 57.345 0.064 0.000 1.220 181 W CB 1.283 30.851 29.460 0.181 0.000 1.373 181 W HN 0.487 nan 8.180 nan 0.000 0.507 182 G N 3.686 111.881 108.800 -1.007 0.000 2.574 182 G HA2 -0.342 3.618 3.960 0.000 0.000 0.286 182 G HA3 -0.342 3.618 3.960 0.000 0.000 0.286 182 G C -0.310 174.301 174.900 -0.481 0.000 1.212 182 G CA 0.335 44.785 45.100 -1.083 0.000 0.979 182 G HN 0.685 nan 8.290 nan 0.000 0.557 183 E N 2.007 122.085 120.200 -0.204 0.000 1.932 183 E HA 0.389 4.740 4.350 0.000 0.000 0.259 183 E C 0.225 176.905 176.600 0.132 0.000 1.099 183 E CA 0.003 56.374 56.400 -0.047 0.000 0.970 183 E CB -0.152 29.547 29.700 -0.001 0.000 1.143 183 E HN 0.472 nan 8.360 nan 0.000 0.441 184 N N 1.877 120.627 118.700 0.082 0.000 2.754 184 N HA -0.208 4.532 4.740 0.000 0.000 0.248 184 N C 0.613 176.286 175.510 0.272 0.000 1.093 184 N CA 1.273 54.420 53.050 0.161 0.000 0.699 184 N CB -1.346 37.233 38.487 0.154 0.000 1.016 184 N HN 0.823 nan 8.380 nan 0.000 0.552 185 G N -3.201 105.752 108.800 0.255 0.000 2.157 185 G HA2 -0.342 3.618 3.960 0.000 0.000 0.248 185 G HA3 -0.342 3.618 3.960 0.000 0.000 0.248 185 G C -0.157 174.830 174.900 0.145 0.000 0.979 185 G CA 0.451 45.711 45.100 0.266 0.000 0.650 185 G HN 0.459 nan 8.290 nan 0.000 0.529 186 Y N -0.831 119.616 120.300 0.245 0.000 2.602 186 Y HA 0.822 5.372 4.550 0.000 0.000 0.330 186 Y C 0.447 176.502 175.900 0.258 0.000 1.114 186 Y CA -1.124 57.117 58.100 0.235 0.000 1.182 186 Y CB 1.739 40.285 38.460 0.144 0.000 1.305 186 Y HN 0.213 nan 8.280 nan 0.000 0.502 187 I N 1.222 122.026 120.570 0.391 0.000 2.607 187 I HA 0.455 4.625 4.170 0.000 0.000 0.290 187 I C -1.326 174.887 176.117 0.160 0.000 1.129 187 I CA -0.838 60.570 61.300 0.179 0.000 1.042 187 I CB 1.389 39.303 38.000 -0.144 0.000 1.242 187 I HN 0.593 nan 8.210 nan 0.000 0.421 188 R N 7.947 128.503 120.500 0.093 0.000 2.215 188 R HA 0.571 4.911 4.340 0.000 0.000 0.337 188 R C -0.922 175.470 176.300 0.154 0.000 1.010 188 R CA -0.512 55.641 56.100 0.088 0.000 0.871 188 R CB 1.077 31.265 30.300 -0.187 0.000 1.134 188 R HN 0.512 nan 8.270 nan 0.000 0.477 189 I N 3.069 123.791 120.570 0.252 0.000 2.359 189 I HA 0.149 4.319 4.170 0.000 0.000 0.294 189 I C 0.402 176.681 176.117 0.271 0.000 0.987 189 I CA -1.084 60.372 61.300 0.260 0.000 1.225 189 I CB 1.510 39.671 38.000 0.268 0.000 1.366 189 I HN 0.274 nan 8.210 nan 0.000 0.466 190 K N 7.350 127.875 120.400 0.208 0.000 2.491 190 K HA -0.035 4.285 4.320 0.000 0.000 0.279 190 K C -0.064 176.631 176.600 0.157 0.000 1.026 190 K CA 0.528 56.917 56.287 0.170 0.000 1.070 190 K CB 0.361 32.915 32.500 0.090 0.000 0.887 190 K HN 0.687 nan 8.250 nan 0.000 0.481 191 R N 2.258 122.850 120.500 0.154 0.000 2.923 191 R HA 0.625 4.965 4.340 0.000 0.000 0.252 191 R C 0.224 176.583 176.300 0.098 0.000 1.130 191 R CA -0.416 55.773 56.100 0.150 0.000 1.043 191 R CB 0.794 31.168 30.300 0.124 0.000 1.205 191 R HN 0.623 nan 8.270 nan 0.000 0.495 192 G N 0.266 109.127 108.800 0.102 0.000 2.225 192 G HA2 -0.336 3.624 3.960 0.000 0.000 0.267 192 G HA3 -0.336 3.624 3.960 0.000 0.000 0.267 192 G C 0.606 175.538 174.900 0.053 0.000 1.024 192 G CA 0.930 46.066 45.100 0.060 0.000 0.784 192 G HN 0.937 nan 8.290 nan 0.000 0.507 193 T N -3.027 111.565 114.554 0.065 0.000 3.129 193 T HA 0.426 4.776 4.350 0.000 0.000 0.251 193 T C 2.285 177.009 174.700 0.040 0.000 1.117 193 T CA 1.403 63.529 62.100 0.044 0.000 1.034 193 T CB 0.201 69.091 68.868 0.036 0.000 0.968 193 T HN 2.151 nan 8.240 nan 0.000 0.526 194 G N 1.718 110.550 108.800 0.054 0.000 2.179 194 G HA2 -0.292 3.668 3.960 0.000 0.000 0.260 194 G HA3 -0.292 3.668 3.960 0.000 0.000 0.260 194 G C 0.026 174.949 174.900 0.038 0.000 0.977 194 G CA 0.049 45.173 45.100 0.040 0.000 0.641 194 G HN 0.839 nan 8.290 nan 0.000 0.533 195 N N 0.816 119.547 118.700 0.052 0.000 2.420 195 N HA 0.401 5.141 4.740 0.000 0.000 0.262 195 N C 1.293 176.832 175.510 0.049 0.000 1.144 195 N CA 0.732 53.803 53.050 0.035 0.000 0.952 195 N CB 1.111 39.626 38.487 0.047 0.000 1.081 195 N HN 0.031 nan 8.380 nan 0.000 0.480 196 S N 3.269 118.941 115.700 -0.048 0.000 2.447 196 S HA -0.079 4.391 4.470 0.000 0.000 0.233 196 S C 0.912 175.563 174.600 0.086 0.000 1.006 196 S CA 0.741 58.929 58.200 -0.019 0.000 0.957 196 S CB -0.235 62.856 63.200 -0.182 0.000 0.773 196 S HN 0.641 nan 8.310 nan 0.000 0.507 197 Y N 1.229 121.627 120.300 0.164 0.000 2.314 197 Y HA 0.261 4.811 4.550 -0.000 0.000 0.293 197 Y C 1.669 177.518 175.900 -0.086 0.000 1.129 197 Y CA 0.256 58.465 58.100 0.182 0.000 1.201 197 Y CB -0.665 37.836 38.460 0.069 0.000 0.999 197 Y HN 0.332 nan 8.280 nan 0.000 0.541 198 G N -0.369 108.296 108.800 -0.224 0.000 2.712 198 G HA2 -0.151 3.809 3.960 0.000 0.000 0.686 198 G HA3 -0.151 3.809 3.960 0.000 0.000 0.686 198 G C -0.818 173.902 174.900 -0.300 0.000 1.321 198 G CA -0.777 43.783 45.100 -0.899 0.000 0.813 198 G HN 0.070 nan 8.290 nan 0.000 0.599 199 V N 1.160 120.952 119.914 -0.203 0.000 2.599 199 V HA 0.261 4.381 4.120 0.000 0.000 0.300 199 V C 1.999 178.100 176.094 0.012 0.000 1.034 199 V CA 0.875 63.154 62.300 -0.036 0.000 1.115 199 V CB 0.358 32.187 31.823 0.010 0.000 0.934 199 V HN 2.128 nan 8.190 nan 0.000 0.485 200 c N 3.058 121.692 118.600 0.056 0.000 4.320 200 c HA -0.177 4.393 4.570 0.000 0.000 0.281 200 c C 1.599 175.707 174.090 0.029 0.000 1.432 200 c CA 0.691 57.067 56.329 0.078 0.000 1.884 200 c CB -2.252 40.360 42.510 0.169 0.000 1.378 200 c HN 2.164 nan 8.230 nan 0.000 0.771 201 G N -0.548 108.263 108.800 0.018 0.000 2.246 201 G HA2 -0.245 3.715 3.960 0.000 0.000 0.273 201 G HA3 -0.245 3.715 3.960 0.000 0.000 0.273 201 G C 0.364 175.281 174.900 0.028 0.000 1.055 201 G CA 0.452 45.587 45.100 0.058 0.000 0.851 201 G HN 1.163 nan 8.290 nan 0.000 0.500 202 L N -0.920 120.250 121.223 -0.088 0.000 2.349 202 L HA 0.077 4.417 4.340 0.000 0.000 0.220 202 L C 1.914 178.856 176.870 0.120 0.000 1.130 202 L CA 1.755 56.576 54.840 -0.031 0.000 0.791 202 L CB -0.282 41.727 42.059 -0.083 0.000 0.918 202 L HN 0.448 nan 8.230 nan 0.000 0.444 203 Y N -2.391 117.969 120.300 0.101 0.000 2.507 203 Y HA 0.258 4.808 4.550 -0.000 0.000 0.254 203 Y C 2.195 177.989 175.900 -0.177 0.000 1.171 203 Y CA -0.185 57.916 58.100 0.002 0.000 1.238 203 Y CB -1.528 36.950 38.460 0.030 0.000 1.148 203 Y HN -0.002 nan 8.280 nan 0.000 0.525 204 T N -0.854 113.717 114.554 0.027 0.000 2.708 204 T HA -0.103 4.247 4.350 0.000 0.000 0.266 204 T C 0.712 175.316 174.700 -0.160 0.000 1.037 204 T CA 1.773 63.806 62.100 -0.112 0.000 1.146 204 T CB -0.133 68.807 68.868 0.121 0.000 0.865 204 T HN 0.188 nan 8.240 nan 0.000 0.435 205 S N 0.661 116.346 115.700 -0.026 0.000 2.536 205 S HA 0.475 4.945 4.470 0.000 0.000 0.246 205 S C -1.403 173.235 174.600 0.063 0.000 1.077 205 S CA -0.706 57.492 58.200 -0.004 0.000 1.091 205 S CB 0.823 64.127 63.200 0.174 0.000 1.148 205 S HN 0.157 nan 8.310 nan 0.000 0.447 206 S N 4.025 119.647 115.700 -0.130 0.000 2.502 206 S HA 0.855 5.325 4.470 0.000 0.000 0.304 206 S C -1.286 173.141 174.600 -0.287 0.000 1.097 206 S CA -0.462 57.718 58.200 -0.032 0.000 1.045 206 S CB 0.820 64.021 63.200 0.001 0.000 1.019 206 S HN 0.585 nan 8.310 nan 0.000 0.481 207 F N 1.434 121.463 119.950 0.132 0.000 2.629 207 F HA 0.722 5.249 4.527 -0.000 0.000 0.316 207 F C -0.738 175.163 175.800 0.168 0.000 1.081 207 F CA -0.969 57.076 58.000 0.075 0.000 0.954 207 F CB 1.631 40.671 39.000 0.068 0.000 1.337 207 F HN 0.682 nan 8.300 nan 0.000 0.474 208 Y N -0.612 119.828 120.300 0.233 0.000 2.558 208 Y HA 0.706 5.257 4.550 0.000 0.000 0.333 208 Y C -3.454 172.495 175.900 0.081 0.000 1.125 208 Y CA -3.055 55.108 58.100 0.106 0.000 1.039 208 Y CB 1.118 39.600 38.460 0.037 0.000 1.331 208 Y HN 0.234 nan 8.280 nan 0.000 0.456 209 P HA 0.278 nan 4.420 nan 0.000 0.277 209 P C -0.915 176.446 177.300 0.101 0.000 1.240 209 P CA -0.308 62.817 63.100 0.041 0.000 0.798 209 P CB 2.350 34.053 31.700 0.005 0.000 0.979 210 V N 2.974 122.903 119.914 0.026 0.000 2.417 210 V HA 0.455 4.575 4.120 0.000 0.000 0.291 210 V C 0.202 176.292 176.094 -0.006 0.000 1.024 210 V CA -0.310 62.012 62.300 0.037 0.000 0.861 210 V CB 1.078 32.907 31.823 0.012 0.000 0.985 210 V HN 0.515 nan 8.190 nan 0.000 0.436 211 K N 4.180 124.579 120.400 -0.002 0.000 2.613 211 K HA 0.471 4.791 4.320 0.000 0.000 0.248 211 K C -0.298 176.295 176.600 -0.011 0.000 0.959 211 K CA -0.325 55.949 56.287 -0.022 0.000 0.855 211 K CB 0.837 33.316 32.500 -0.035 0.000 1.143 211 K HN 0.617 nan 8.250 nan 0.000 0.437 212 N N 0.000 118.693 118.700 -0.012 0.000 1.763 212 N HA 0.000 4.740 4.740 0.000 0.000 0.220 212 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 212 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667