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 1smy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLDSKLKAPV FTVRTQGREY GEFVLEPLER GFGVTLGNPL RRILLSSIPG DATA SEQUENCE TAVTSVYIED VLHEFSTIPG VKEDVVEIIL NLKELVVRFL NPSLQTVTLL DATA SEQUENCE LKAEGPKEVK ARDFLPVADV EIMNPDLHIA TLEEGGRLNM EVRVDRGVGY DATA SEQUENCE VPAEKHGIKD RINAIPVDAV FSPVRRVAFQ VEDTRLGQRT DLDKLTLRIW DATA SEQUENCE TDGSVTPLEA LNQAVEILRE HLTYFSNPQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 L N -0.752 120.466 121.223 -0.009 0.000 2.815 2 L HA 0.315 4.655 4.340 0.001 0.000 0.241 2 L C 0.331 177.196 176.870 -0.008 0.000 1.047 2 L CA 0.369 55.205 54.840 -0.008 0.000 0.939 2 L CB 0.651 42.706 42.059 -0.007 0.000 1.490 2 L HN 0.851 nan 8.230 nan 0.000 0.510 3 D N -0.909 119.485 120.400 -0.010 0.000 2.626 3 D HA 0.043 4.683 4.640 0.001 0.000 0.260 3 D C 1.827 178.118 176.300 -0.014 0.000 1.281 3 D CA 0.756 54.750 54.000 -0.011 0.000 1.098 3 D CB 0.399 41.193 40.800 -0.010 0.000 0.923 3 D HN -0.143 nan 8.370 nan 0.000 0.233 4 S N -0.247 115.443 115.700 -0.017 0.000 2.372 4 S HA -0.228 4.243 4.470 0.001 0.000 0.227 4 S C 1.761 176.346 174.600 -0.026 0.000 1.044 4 S CA 1.614 59.800 58.200 -0.023 0.000 1.050 4 S CB -0.349 62.837 63.200 -0.024 0.000 0.901 4 S HN 0.156 nan 8.310 nan 0.000 0.447 5 K N 1.029 121.415 120.400 -0.023 0.000 2.116 5 K HA 0.136 4.456 4.320 0.001 0.000 0.203 5 K C 1.888 178.477 176.600 -0.019 0.000 1.052 5 K CA 0.588 56.860 56.287 -0.024 0.000 0.952 5 K CB -0.489 31.997 32.500 -0.022 0.000 0.729 5 K HN 0.239 nan 8.250 nan 0.000 0.446 6 L N 0.835 122.050 121.223 -0.015 0.000 2.275 6 L HA -0.002 4.339 4.340 0.001 0.000 0.215 6 L C 1.161 178.025 176.870 -0.009 0.000 1.119 6 L CA 1.558 56.392 54.840 -0.010 0.000 0.790 6 L CB -0.200 41.854 42.059 -0.008 0.000 0.919 6 L HN -0.038 nan 8.230 nan 0.000 0.443 7 K N 0.671 121.063 120.400 -0.013 0.000 2.706 7 K HA 0.267 4.588 4.320 0.001 0.000 0.217 7 K C 0.403 176.993 176.600 -0.016 0.000 1.019 7 K CA 0.342 56.621 56.287 -0.013 0.000 1.181 7 K CB -0.602 31.888 32.500 -0.017 0.000 0.940 7 K HN 0.398 nan 8.250 nan 0.000 0.491 8 A N 1.323 124.135 122.820 -0.013 0.000 2.425 8 A HA 0.265 4.585 4.320 0.001 0.000 0.242 8 A C -2.092 175.496 177.584 0.007 0.000 1.077 8 A CA -1.101 50.930 52.037 -0.011 0.000 0.781 8 A CB -0.243 18.752 19.000 -0.008 0.000 1.020 8 A HN 0.198 nan 8.150 nan 0.000 0.494 9 P HA 0.069 nan 4.420 nan 0.000 0.260 9 P C -0.438 176.908 177.300 0.077 0.000 1.172 9 P CA 0.315 63.441 63.100 0.043 0.000 0.760 9 P CB 0.320 32.056 31.700 0.060 0.000 0.773 10 V N 5.899 125.850 119.914 0.063 0.000 2.096 10 V HA 0.069 4.190 4.120 0.001 0.000 0.259 10 V C 0.533 176.696 176.094 0.114 0.000 1.420 10 V CA -0.297 62.048 62.300 0.076 0.000 1.336 10 V CB -1.601 30.243 31.823 0.036 0.000 1.394 10 V HN 0.489 nan 8.190 nan 0.000 0.494 11 F N 4.628 124.586 119.950 0.013 0.000 2.495 11 F HA 0.105 4.633 4.527 0.001 0.000 0.339 11 F C 1.334 177.151 175.800 0.029 0.000 1.226 11 F CA 0.012 58.032 58.000 0.033 0.000 0.998 11 F CB 0.078 39.100 39.000 0.037 0.000 1.180 11 F HN 0.525 nan 8.300 nan 0.000 0.611 12 T N 2.540 117.096 114.554 0.004 0.000 2.934 12 T HA 0.775 5.126 4.350 0.001 0.000 0.283 12 T C -0.392 174.266 174.700 -0.070 0.000 1.005 12 T CA -0.833 61.277 62.100 0.017 0.000 1.041 12 T CB 2.005 70.850 68.868 -0.039 0.000 1.042 12 T HN 0.221 nan 8.240 nan 0.000 0.505 13 V N 0.896 120.786 119.914 -0.040 0.000 3.049 13 V HA 0.700 4.820 4.120 0.001 0.000 0.309 13 V C -0.576 175.386 176.094 -0.219 0.000 1.148 13 V CA -1.287 60.917 62.300 -0.160 0.000 0.990 13 V CB 2.186 34.004 31.823 -0.008 0.000 1.039 13 V HN 0.957 nan 8.190 nan 0.000 0.430 14 R N 1.100 121.375 120.500 -0.374 0.000 2.569 14 R HA 0.612 4.952 4.340 0.001 0.000 0.293 14 R C -1.094 174.927 176.300 -0.465 0.000 1.186 14 R CA -0.297 55.599 56.100 -0.339 0.000 0.956 14 R CB 1.984 32.100 30.300 -0.306 0.000 1.196 14 R HN 0.842 nan 8.270 nan 0.000 0.444 15 T N 0.842 115.188 114.554 -0.346 0.000 2.921 15 T HA 0.250 4.601 4.350 0.001 0.000 0.297 15 T C -1.107 173.473 174.700 -0.201 0.000 1.013 15 T CA -0.599 61.294 62.100 -0.346 0.000 0.990 15 T CB 1.773 70.469 68.868 -0.288 0.000 1.023 15 T HN 0.302 nan 8.240 nan 0.000 0.447 16 Q N 2.840 122.535 119.800 -0.175 0.000 2.282 16 Q HA 0.580 4.921 4.340 0.001 0.000 0.260 16 Q C 0.845 176.824 176.000 -0.034 0.000 0.964 16 Q CA 0.821 56.580 55.803 -0.074 0.000 0.880 16 Q CB 1.274 29.994 28.738 -0.029 0.000 1.286 16 Q HN 1.309 nan 8.270 nan 0.000 0.445 17 G N 3.516 112.308 108.800 -0.012 0.000 2.591 17 G HA2 -0.337 3.623 3.960 0.001 0.000 0.278 17 G HA3 -0.337 3.623 3.960 0.001 0.000 0.278 17 G C 0.107 175.012 174.900 0.008 0.000 1.293 17 G CA 0.429 45.534 45.100 0.009 0.000 0.930 17 G HN 0.764 nan 8.290 nan 0.000 0.562 18 R N 0.130 120.647 120.500 0.028 0.000 2.437 18 R HA 0.282 4.623 4.340 0.001 0.000 0.257 18 R C 1.714 178.049 176.300 0.059 0.000 0.927 18 R CA 0.657 56.780 56.100 0.037 0.000 1.078 18 R CB 0.510 30.831 30.300 0.036 0.000 1.161 18 R HN 0.517 nan 8.270 nan 0.000 0.529 19 E N 0.456 120.698 120.200 0.069 0.000 2.048 19 E HA 0.015 4.365 4.350 0.001 0.000 0.193 19 E C -0.091 176.566 176.600 0.095 0.000 0.956 19 E CA 0.533 56.999 56.400 0.111 0.000 0.846 19 E CB -0.125 29.657 29.700 0.137 0.000 0.827 19 E HN 0.170 nan 8.360 nan 0.000 0.466 20 Y N 0.187 120.381 120.300 -0.177 0.000 2.304 20 Y HA 0.460 5.010 4.550 0.000 0.000 0.327 20 Y C -0.074 175.628 175.900 -0.331 0.000 1.209 20 Y CA -0.339 57.497 58.100 -0.441 0.000 1.299 20 Y CB 0.911 39.087 38.460 -0.473 0.000 1.249 20 Y HN 0.097 nan 8.280 nan 0.000 0.519 21 G N 5.734 114.190 108.800 -0.573 0.000 2.513 21 G HA2 0.215 4.175 3.960 0.001 0.000 0.282 21 G HA3 0.215 4.175 3.960 0.001 0.000 0.282 21 G C -1.811 172.552 174.900 -0.897 0.000 1.397 21 G CA -0.695 43.998 45.100 -0.680 0.000 1.291 21 G HN 0.653 nan 8.290 nan 0.000 0.596 22 E N 0.648 120.159 120.200 -1.149 0.000 2.319 22 E HA 0.624 4.975 4.350 0.001 0.000 0.268 22 E C -1.126 174.847 176.600 -1.045 0.000 1.050 22 E CA -0.327 55.587 56.400 -0.809 0.000 0.878 22 E CB 1.681 31.001 29.700 -0.634 0.000 1.066 22 E HN 0.346 nan 8.360 nan 0.000 0.406 23 F N 0.616 120.422 119.950 -0.241 0.000 2.607 23 F HA 0.273 4.800 4.527 0.000 0.000 0.322 23 F C -0.596 174.998 175.800 -0.343 0.000 1.176 23 F CA -0.848 56.950 58.000 -0.337 0.000 0.977 23 F CB 1.341 40.167 39.000 -0.289 0.000 1.242 23 F HN 0.086 nan 8.300 nan 0.000 0.465 24 V N 4.385 124.131 119.914 -0.280 0.000 2.715 24 V HA 0.696 4.817 4.120 0.001 0.000 0.310 24 V C -0.848 175.075 176.094 -0.286 0.000 1.054 24 V CA -0.945 61.230 62.300 -0.207 0.000 0.928 24 V CB 2.393 34.130 31.823 -0.144 0.000 1.007 24 V HN 0.673 nan 8.190 nan 0.000 0.437 25 L N 4.071 125.206 121.223 -0.147 0.000 2.737 25 L HA 0.642 4.983 4.340 0.001 0.000 0.261 25 L C -1.087 175.771 176.870 -0.021 0.000 0.949 25 L CA 0.088 54.874 54.840 -0.090 0.000 0.952 25 L CB 1.268 43.278 42.059 -0.083 0.000 1.337 25 L HN 0.930 nan 8.230 nan 0.000 0.430 26 E N 4.932 125.128 120.200 -0.007 0.000 2.423 26 E HA 0.596 4.947 4.350 0.001 0.000 0.280 26 E C -3.128 173.473 176.600 0.002 0.000 1.030 26 E CA -1.754 54.647 56.400 0.002 0.000 0.812 26 E CB 2.390 32.092 29.700 0.003 0.000 1.313 26 E HN 0.284 nan 8.360 nan 0.000 0.456 27 P HA 0.474 nan 4.420 nan 0.000 0.277 27 P C -0.775 176.515 177.300 -0.017 0.000 1.271 27 P CA -0.450 62.648 63.100 -0.004 0.000 0.795 27 P CB 0.563 32.259 31.700 -0.007 0.000 1.101 28 L N -0.197 121.019 121.223 -0.011 0.000 2.472 28 L HA 0.324 4.664 4.340 0.001 0.000 0.260 28 L C 0.273 177.139 176.870 -0.008 0.000 0.963 28 L CA -1.039 53.780 54.840 -0.035 0.000 0.829 28 L CB 2.077 44.153 42.059 0.029 0.000 1.348 28 L HN 0.278 nan 8.230 nan 0.000 0.408 29 E N 1.039 121.177 120.200 -0.103 0.000 2.435 29 E HA 0.011 4.361 4.350 0.001 0.000 0.256 29 E C -0.160 176.628 176.600 0.312 0.000 1.245 29 E CA -0.244 56.178 56.400 0.036 0.000 0.989 29 E CB 0.438 30.059 29.700 -0.131 0.000 0.983 29 E HN 0.369 nan 8.360 nan 0.000 0.480 30 R N -0.124 120.541 120.500 0.274 0.000 2.485 30 R HA -0.022 4.319 4.340 0.001 0.000 0.304 30 R C 0.769 177.187 176.300 0.197 0.000 0.934 30 R CA 1.278 57.498 56.100 0.201 0.000 1.102 30 R CB -0.686 29.691 30.300 0.128 0.000 0.906 30 R HN 0.682 nan 8.270 nan 0.000 0.407 31 G N 3.970 112.838 108.800 0.113 0.000 2.341 31 G HA2 -0.313 3.647 3.960 0.001 0.000 0.292 31 G HA3 -0.313 3.647 3.960 0.001 0.000 0.292 31 G C 0.193 175.061 174.900 -0.054 0.000 1.021 31 G CA 0.574 45.685 45.100 0.019 0.000 0.905 31 G HN 0.648 nan 8.290 nan 0.000 0.508 32 F N 0.106 120.054 119.950 -0.003 0.000 2.374 32 F HA 0.235 4.765 4.527 0.004 0.000 0.291 32 F C 2.734 178.515 175.800 -0.032 0.000 1.084 32 F CA 1.213 59.201 58.000 -0.019 0.000 1.413 32 F CB -0.354 38.636 39.000 -0.016 0.000 1.099 32 F HN 0.217 nan 8.300 nan 0.000 0.534 33 G N 0.167 109.072 108.800 0.175 0.000 2.503 33 G HA2 -0.246 3.714 3.960 0.001 0.000 0.221 33 G HA3 -0.246 3.714 3.960 0.001 0.000 0.221 33 G C 1.725 176.619 174.900 -0.009 0.000 1.131 33 G CA 1.566 46.718 45.100 0.087 0.000 0.756 33 G HN 0.252 nan 8.290 nan 0.000 0.572 34 V N 0.867 120.781 119.914 0.000 0.000 2.323 34 V HA -0.141 3.979 4.120 0.001 0.000 0.244 34 V C 3.080 179.072 176.094 -0.171 0.000 1.041 34 V CA 2.239 64.502 62.300 -0.062 0.000 1.025 34 V CB -1.074 30.767 31.823 0.030 0.000 0.656 34 V HN 0.399 nan 8.190 nan 0.000 0.451 35 T N 0.472 114.947 114.554 -0.132 0.000 2.897 35 T HA -0.105 4.245 4.350 0.001 0.000 0.271 35 T C 1.671 176.300 174.700 -0.117 0.000 1.084 35 T CA 1.384 63.394 62.100 -0.150 0.000 1.123 35 T CB -0.185 68.543 68.868 -0.233 0.000 0.865 35 T HN 0.298 nan 8.240 nan 0.000 0.496 36 L N -0.073 121.082 121.223 -0.113 0.000 2.265 36 L HA 0.275 4.616 4.340 0.001 0.000 0.195 36 L C 3.090 179.811 176.870 -0.248 0.000 1.083 36 L CA 0.801 55.576 54.840 -0.108 0.000 0.798 36 L CB -1.111 40.933 42.059 -0.026 0.000 0.989 36 L HN 0.268 nan 8.230 nan 0.000 0.472 37 G N 0.363 108.910 108.800 -0.422 0.000 2.469 37 G HA2 -0.360 3.600 3.960 0.001 0.000 0.219 37 G HA3 -0.360 3.600 3.960 0.001 0.000 0.219 37 G C 1.289 175.604 174.900 -0.975 0.000 1.150 37 G CA 1.263 45.908 45.100 -0.759 0.000 0.763 37 G HN 0.419 nan 8.290 nan 0.000 0.561 38 N N 1.115 119.223 118.700 -0.986 0.000 2.028 38 N HA -0.087 4.653 4.740 0.001 0.000 0.194 38 N C -0.220 175.188 175.510 -0.170 0.000 1.050 38 N CA 1.550 54.323 53.050 -0.462 0.000 0.848 38 N CB -0.478 37.886 38.487 -0.205 0.000 1.038 38 N HN 0.150 nan 8.380 nan 0.000 0.423 39 P HA -0.123 nan 4.420 nan 0.000 0.215 39 P C 1.639 178.913 177.300 -0.044 0.000 1.157 39 P CA 1.135 64.197 63.100 -0.064 0.000 0.874 39 P CB -0.120 31.545 31.700 -0.059 0.000 0.790 40 L N -0.923 120.257 121.223 -0.073 0.000 2.042 40 L HA -0.216 4.125 4.340 0.001 0.000 0.210 40 L C 2.847 179.720 176.870 0.005 0.000 1.076 40 L CA 1.686 56.503 54.840 -0.039 0.000 0.749 40 L CB -0.763 41.257 42.059 -0.065 0.000 0.893 40 L HN -0.051 nan 8.230 nan 0.000 0.432 41 R N 0.611 121.123 120.500 0.021 0.000 2.083 41 R HA -0.181 4.160 4.340 0.001 0.000 0.237 41 R C 2.474 178.833 176.300 0.098 0.000 1.137 41 R CA 1.517 57.690 56.100 0.121 0.000 0.951 41 R CB -0.135 30.318 30.300 0.256 0.000 0.851 41 R HN 0.301 nan 8.270 nan 0.000 0.434 42 R N 0.158 120.699 120.500 0.069 0.000 2.091 42 R HA -0.131 4.210 4.340 0.001 0.000 0.238 42 R C 2.331 178.664 176.300 0.055 0.000 1.136 42 R CA 1.580 57.714 56.100 0.058 0.000 0.959 42 R CB -0.366 29.955 30.300 0.035 0.000 0.856 42 R HN 0.273 nan 8.270 nan 0.000 0.437 43 I N 1.246 121.843 120.570 0.046 0.000 2.113 43 I HA -0.239 3.932 4.170 0.001 0.000 0.238 43 I C 2.401 178.555 176.117 0.062 0.000 1.070 43 I CA 1.431 62.762 61.300 0.052 0.000 1.332 43 I CB -1.243 36.782 38.000 0.042 0.000 1.044 43 I HN 0.168 nan 8.210 nan 0.000 0.402 44 L N 0.041 121.301 121.223 0.062 0.000 2.351 44 L HA -0.196 4.144 4.340 0.001 0.000 0.220 44 L C 2.244 179.170 176.870 0.093 0.000 1.127 44 L CA 1.007 55.892 54.840 0.076 0.000 0.786 44 L CB -0.440 41.671 42.059 0.087 0.000 0.914 44 L HN 0.260 nan 8.230 nan 0.000 0.443 45 L N -2.168 119.109 121.223 0.090 0.000 2.590 45 L HA 0.071 4.411 4.340 0.001 0.000 0.227 45 L C 2.066 178.988 176.870 0.086 0.000 1.099 45 L CA 0.483 55.377 54.840 0.090 0.000 0.872 45 L CB 0.140 42.249 42.059 0.083 0.000 1.088 45 L HN 0.266 nan 8.230 nan 0.000 0.479 46 S N -2.850 112.899 115.700 0.082 0.000 3.186 46 S HA 0.067 4.537 4.470 0.001 0.000 0.253 46 S C 1.804 176.457 174.600 0.088 0.000 1.071 46 S CA 0.355 58.606 58.200 0.085 0.000 0.796 46 S CB 0.069 63.312 63.200 0.072 0.000 0.818 46 S HN 0.110 nan 8.310 nan 0.000 0.498 47 S N 2.507 118.255 115.700 0.080 0.000 2.345 47 S HA 0.228 4.699 4.470 0.001 0.000 0.220 47 S C 0.897 175.534 174.600 0.062 0.000 1.031 47 S CA 0.470 58.716 58.200 0.076 0.000 0.996 47 S CB -0.809 62.440 63.200 0.082 0.000 0.882 47 S HN 0.509 nan 8.310 nan 0.000 0.445 48 I N 4.102 124.710 120.570 0.062 0.000 2.919 48 I HA -0.023 4.147 4.170 0.001 0.000 0.299 48 I C -2.496 173.651 176.117 0.050 0.000 1.221 48 I CA -1.082 60.250 61.300 0.052 0.000 1.424 48 I CB -0.010 38.027 38.000 0.061 0.000 1.358 48 I HN 0.070 nan 8.210 nan 0.000 0.551 49 P HA 0.257 nan 4.420 nan 0.000 0.275 49 P C 0.029 177.335 177.300 0.011 0.000 1.227 49 P CA -0.143 62.943 63.100 -0.022 0.000 0.781 49 P CB 1.258 32.927 31.700 -0.051 0.000 0.906 50 G N 0.649 109.466 108.800 0.028 0.000 2.947 50 G HA2 0.758 4.718 3.960 0.001 0.000 0.293 50 G HA3 0.758 4.718 3.960 0.001 0.000 0.293 50 G C -1.377 173.615 174.900 0.153 0.000 1.243 50 G CA -0.546 44.610 45.100 0.093 0.000 0.802 50 G HN 0.573 nan 8.290 nan 0.000 0.560 51 T N -3.353 111.309 114.554 0.181 0.000 2.923 51 T HA 0.872 5.222 4.350 0.001 0.000 0.311 51 T C -0.637 174.144 174.700 0.135 0.000 1.183 51 T CA 0.075 62.286 62.100 0.184 0.000 1.020 51 T CB 1.683 70.414 68.868 -0.229 0.000 1.165 51 T HN 2.285 nan 8.240 nan 0.000 0.482 52 A N 1.361 124.263 122.820 0.137 0.000 2.583 52 A HA 0.645 4.966 4.320 0.001 0.000 0.292 52 A C -0.644 176.931 177.584 -0.017 0.000 1.045 52 A CA -0.885 51.135 52.037 -0.027 0.000 0.672 52 A CB 0.739 19.639 19.000 -0.167 0.000 1.283 52 A HN 1.287 nan 8.150 nan 0.000 0.419 53 V N 1.065 120.957 119.914 -0.036 0.000 2.720 53 V HA 0.258 4.379 4.120 0.001 0.000 0.307 53 V C 1.411 177.499 176.094 -0.010 0.000 1.071 53 V CA 1.670 63.964 62.300 -0.009 0.000 1.199 53 V CB 0.947 32.758 31.823 -0.019 0.000 0.900 53 V HN 1.196 nan 8.190 nan 0.000 0.494 54 T N 1.811 116.390 114.554 0.042 0.000 2.986 54 T HA 0.246 4.597 4.350 0.001 0.000 0.264 54 T C 0.270 174.956 174.700 -0.024 0.000 0.964 54 T CA 0.653 62.803 62.100 0.083 0.000 0.895 54 T CB 0.106 69.081 68.868 0.178 0.000 1.163 54 T HN 0.780 nan 8.240 nan 0.000 0.517 55 S N 0.038 115.732 115.700 -0.009 0.000 2.556 55 S HA 0.646 5.117 4.470 0.001 0.000 0.280 55 S C -1.953 172.664 174.600 0.028 0.000 1.141 55 S CA -0.465 57.721 58.200 -0.023 0.000 0.883 55 S CB 1.509 64.685 63.200 -0.040 0.000 1.103 55 S HN 0.109 nan 8.310 nan 0.000 0.453 56 V N 3.960 123.898 119.914 0.040 0.000 2.876 56 V HA 0.676 4.797 4.120 0.001 0.000 0.312 56 V C -1.488 174.683 176.094 0.128 0.000 1.085 56 V CA -0.730 61.615 62.300 0.076 0.000 0.945 56 V CB 1.916 33.760 31.823 0.036 0.000 1.017 56 V HN 0.890 nan 8.190 nan 0.000 0.428 57 Y N 4.114 124.419 120.300 0.008 0.000 2.354 57 Y HA 0.724 5.274 4.550 0.001 0.000 0.330 57 Y C -1.083 174.817 175.900 -0.001 0.000 1.011 57 Y CA -0.948 57.152 58.100 0.000 0.000 1.099 57 Y CB 1.320 39.783 38.460 0.005 0.000 1.179 57 Y HN 0.466 nan 8.280 nan 0.000 0.442 58 I N 5.851 126.005 120.570 -0.692 0.000 2.525 58 I HA 0.218 4.389 4.170 0.001 0.000 0.301 58 I C 1.209 176.871 176.117 -0.759 0.000 0.992 58 I CA -0.711 60.275 61.300 -0.524 0.000 1.162 58 I CB 1.708 39.521 38.000 -0.312 0.000 1.332 58 I HN 0.916 nan 8.210 nan 0.000 0.458 59 E N 3.656 123.638 120.200 -0.363 0.000 2.054 59 E HA -0.273 4.078 4.350 0.001 0.000 0.225 59 E C -0.135 176.339 176.600 -0.210 0.000 1.048 59 E CA 1.981 58.259 56.400 -0.204 0.000 0.899 59 E CB -0.075 29.568 29.700 -0.095 0.000 0.801 59 E HN 0.574 nan 8.360 nan 0.000 0.495 60 D N 0.311 120.609 120.400 -0.170 0.000 2.402 60 D HA 0.172 4.812 4.640 0.001 0.000 0.216 60 D C -0.453 175.758 176.300 -0.147 0.000 1.128 60 D CA -0.060 53.869 54.000 -0.118 0.000 0.833 60 D CB 0.990 41.748 40.800 -0.069 0.000 0.971 60 D HN -0.012 nan 8.370 nan 0.000 0.503 61 V N 2.061 121.838 119.914 -0.228 0.000 2.465 61 V HA 0.070 4.190 4.120 0.001 0.000 0.279 61 V C 1.257 177.230 176.094 -0.201 0.000 1.045 61 V CA -0.271 61.893 62.300 -0.227 0.000 0.938 61 V CB 1.539 33.214 31.823 -0.246 0.000 0.986 61 V HN -0.051 nan 8.190 nan 0.000 0.467 62 L N 3.804 124.939 121.223 -0.146 0.000 2.425 62 L HA 0.340 4.681 4.340 0.001 0.000 0.215 62 L C 0.903 177.808 176.870 0.058 0.000 1.065 62 L CA 0.756 55.591 54.840 -0.008 0.000 0.842 62 L CB -0.754 41.358 42.059 0.088 0.000 1.033 62 L HN 0.829 nan 8.230 nan 0.000 0.474 63 H N -1.459 117.623 119.070 0.020 0.000 2.865 63 H HA 0.370 4.926 4.556 0.001 0.000 0.372 63 H C -0.071 175.240 175.328 -0.028 0.000 1.173 63 H CA -0.617 55.457 56.048 0.043 0.000 1.147 63 H CB 1.689 31.542 29.762 0.152 0.000 1.805 63 H HN 0.065 nan 8.280 nan 0.000 0.553 64 E N 1.081 121.265 120.200 -0.026 0.000 2.265 64 E HA -0.097 4.254 4.350 0.001 0.000 0.196 64 E C -0.092 176.280 176.600 -0.380 0.000 0.996 64 E CA 0.717 56.930 56.400 -0.312 0.000 0.832 64 E CB -0.019 29.368 29.700 -0.523 0.000 0.756 64 E HN 0.483 nan 8.360 nan 0.000 0.491 65 F N 0.590 120.696 119.950 0.260 0.000 2.701 65 F HA 0.221 4.749 4.527 0.001 0.000 0.295 65 F C 0.547 176.430 175.800 0.138 0.000 1.165 65 F CA -0.396 57.734 58.000 0.217 0.000 1.399 65 F CB 0.447 39.582 39.000 0.225 0.000 0.996 65 F HN -0.208 nan 8.300 nan 0.000 0.513 66 S N -0.688 115.000 115.700 -0.020 0.000 2.745 66 S HA 0.561 5.032 4.470 0.001 0.000 0.292 66 S C 0.058 174.617 174.600 -0.068 0.000 1.133 66 S CA -0.625 57.499 58.200 -0.127 0.000 0.998 66 S CB 1.886 64.828 63.200 -0.430 0.000 1.087 66 S HN 0.148 nan 8.310 nan 0.000 0.551 67 T N 1.050 115.570 114.554 -0.057 0.000 2.848 67 T HA 0.621 4.971 4.350 0.001 0.000 0.285 67 T C -1.126 173.540 174.700 -0.056 0.000 0.995 67 T CA -0.618 61.457 62.100 -0.043 0.000 0.970 67 T CB 0.109 68.970 68.868 -0.011 0.000 0.976 67 T HN 0.423 nan 8.240 nan 0.000 0.441 68 I N 6.747 127.283 120.570 -0.058 0.000 2.321 68 I HA 0.347 4.517 4.170 0.001 0.000 0.291 68 I C -2.102 173.991 176.117 -0.040 0.000 0.998 68 I CA -2.537 58.728 61.300 -0.058 0.000 1.227 68 I CB 1.737 39.696 38.000 -0.068 0.000 1.368 68 I HN 0.448 nan 8.210 nan 0.000 0.466 69 P HA 0.009 nan 4.420 nan 0.000 0.267 69 P C 0.986 178.273 177.300 -0.023 0.000 1.201 69 P CA 0.626 63.712 63.100 -0.023 0.000 0.775 69 P CB 0.549 32.236 31.700 -0.020 0.000 0.854 70 G N 0.219 109.009 108.800 -0.017 0.000 2.228 70 G HA2 -0.243 3.718 3.960 0.001 0.000 0.270 70 G HA3 -0.243 3.718 3.960 0.001 0.000 0.270 70 G C 0.002 174.893 174.900 -0.015 0.000 0.976 70 G CA 0.318 45.410 45.100 -0.014 0.000 0.636 70 G HN 0.534 nan 8.290 nan 0.000 0.542 71 V N 1.466 121.367 119.914 -0.021 0.000 2.313 71 V HA 0.388 4.509 4.120 0.001 0.000 0.278 71 V C 1.448 177.527 176.094 -0.024 0.000 1.017 71 V CA 0.122 62.407 62.300 -0.024 0.000 0.823 71 V CB 1.364 33.166 31.823 -0.035 0.000 1.010 71 V HN 0.378 nan 8.190 nan 0.000 0.443 72 K N 3.202 123.589 120.400 -0.021 0.000 1.987 72 K HA -0.122 4.198 4.320 0.001 0.000 0.216 72 K C 0.849 177.429 176.600 -0.033 0.000 1.051 72 K CA 1.318 57.591 56.287 -0.023 0.000 0.942 72 K CB 0.170 32.657 32.500 -0.021 0.000 0.722 72 K HN 0.756 nan 8.250 nan 0.000 0.444 73 E N 2.388 122.558 120.200 -0.050 0.000 2.467 73 E HA -0.088 4.263 4.350 0.001 0.000 0.264 73 E C -0.235 176.337 176.600 -0.048 0.000 1.020 73 E CA 0.450 56.814 56.400 -0.060 0.000 0.945 73 E CB 0.189 29.838 29.700 -0.084 0.000 0.942 73 E HN 0.440 nan 8.360 nan 0.000 0.449 74 D N -0.876 119.498 120.400 -0.043 0.000 2.277 74 D HA 0.148 4.789 4.640 0.001 0.000 0.250 74 D C 0.878 177.143 176.300 -0.058 0.000 1.032 74 D CA -0.840 53.136 54.000 -0.040 0.000 0.947 74 D CB 0.959 41.748 40.800 -0.018 0.000 1.159 74 D HN 0.056 nan 8.370 nan 0.000 0.460 75 V N 1.214 121.083 119.914 -0.074 0.000 2.317 75 V HA -0.284 3.837 4.120 0.001 0.000 0.251 75 V C 2.207 178.236 176.094 -0.108 0.000 1.065 75 V CA 1.977 64.216 62.300 -0.102 0.000 1.049 75 V CB -0.594 31.145 31.823 -0.139 0.000 0.651 75 V HN 0.643 nan 8.190 nan 0.000 0.450 76 V N -0.414 119.432 119.914 -0.114 0.000 2.515 76 V HA -0.225 3.895 4.120 0.001 0.000 0.250 76 V C 2.314 178.365 176.094 -0.072 0.000 1.058 76 V CA 2.036 64.263 62.300 -0.122 0.000 1.064 76 V CB -0.642 31.111 31.823 -0.117 0.000 0.675 76 V HN 0.662 nan 8.190 nan 0.000 0.461 77 E N 0.043 120.210 120.200 -0.055 0.000 2.285 77 E HA -0.095 4.256 4.350 0.001 0.000 0.194 77 E C 2.065 178.636 176.600 -0.049 0.000 0.997 77 E CA 0.714 57.086 56.400 -0.046 0.000 0.845 77 E CB 0.019 29.691 29.700 -0.046 0.000 0.782 77 E HN 0.654 nan 8.360 nan 0.000 0.491 78 I N 1.101 121.640 120.570 -0.052 0.000 2.339 78 I HA -0.154 4.016 4.170 0.001 0.000 0.245 78 I C 2.502 178.605 176.117 -0.023 0.000 1.096 78 I CA 0.570 61.848 61.300 -0.038 0.000 1.408 78 I CB -0.348 37.628 38.000 -0.040 0.000 1.092 78 I HN 0.210 nan 8.210 nan 0.000 0.423 79 I N -0.736 119.810 120.570 -0.040 0.000 2.700 79 I HA -0.230 3.941 4.170 0.001 0.000 0.261 79 I C 2.329 178.431 176.117 -0.026 0.000 1.219 79 I CA 1.346 62.625 61.300 -0.034 0.000 1.463 79 I CB -0.278 37.684 38.000 -0.063 0.000 1.092 79 I HN 0.159 nan 8.210 nan 0.000 0.452 80 L N 1.875 123.082 121.223 -0.027 0.000 2.068 80 L HA -0.030 4.310 4.340 0.001 0.000 0.204 80 L C 2.086 178.952 176.870 -0.007 0.000 1.076 80 L CA 1.800 56.629 54.840 -0.018 0.000 0.753 80 L CB -0.890 41.157 42.059 -0.020 0.000 0.910 80 L HN 0.199 nan 8.230 nan 0.000 0.439 81 N N -0.771 117.927 118.700 -0.004 0.000 2.289 81 N HA -0.153 4.587 4.740 0.001 0.000 0.184 81 N C 1.778 177.304 175.510 0.027 0.000 1.016 81 N CA 1.220 54.277 53.050 0.012 0.000 0.872 81 N CB -0.281 38.215 38.487 0.014 0.000 0.973 81 N HN 0.301 nan 8.380 nan 0.000 0.433 82 L N 0.591 121.830 121.223 0.026 0.000 2.083 82 L HA -0.129 4.212 4.340 0.001 0.000 0.209 82 L C 1.869 178.738 176.870 -0.001 0.000 1.083 82 L CA 1.091 55.948 54.840 0.029 0.000 0.752 82 L CB -0.325 41.754 42.059 0.034 0.000 0.899 82 L HN 0.178 nan 8.230 nan 0.000 0.433 83 K N -0.135 120.259 120.400 -0.010 0.000 2.209 83 K HA -0.212 4.108 4.320 0.001 0.000 0.204 83 K C 1.931 178.522 176.600 -0.016 0.000 1.048 83 K CA 1.071 57.343 56.287 -0.026 0.000 0.940 83 K CB -0.028 32.459 32.500 -0.022 0.000 0.729 83 K HN 0.121 nan 8.250 nan 0.000 0.451 84 E N 0.969 121.169 120.200 0.000 0.000 2.216 84 E HA -0.043 4.307 4.350 0.001 0.000 0.192 84 E C 0.089 176.693 176.600 0.007 0.000 0.988 84 E CA 0.116 56.521 56.400 0.009 0.000 0.834 84 E CB 0.047 29.759 29.700 0.020 0.000 0.772 84 E HN 0.047 nan 8.360 nan 0.000 0.479 85 L N 0.635 121.859 121.223 0.001 0.000 2.490 85 L HA 0.125 4.465 4.340 0.001 0.000 0.274 85 L C -0.507 176.343 176.870 -0.034 0.000 1.201 85 L CA 0.202 55.034 54.840 -0.015 0.000 0.869 85 L CB 1.070 43.104 42.059 -0.041 0.000 1.123 85 L HN -0.108 nan 8.230 nan 0.000 0.484 86 V N 7.118 127.011 119.914 -0.035 0.000 2.444 86 V HA 0.698 4.818 4.120 0.001 0.000 0.294 86 V C -0.443 175.605 176.094 -0.076 0.000 1.022 86 V CA -0.022 62.251 62.300 -0.045 0.000 0.850 86 V CB 1.774 33.587 31.823 -0.016 0.000 0.992 86 V HN 0.858 nan 8.190 nan 0.000 0.426 87 V N 4.366 124.204 119.914 -0.127 0.000 3.234 87 V HA 0.820 4.941 4.120 0.001 0.000 0.317 87 V C -0.395 175.533 176.094 -0.276 0.000 1.147 87 V CA -1.031 61.164 62.300 -0.175 0.000 1.037 87 V CB 1.985 33.696 31.823 -0.186 0.000 1.148 87 V HN 1.064 nan 8.190 nan 0.000 0.455 88 R N 0.954 121.272 120.500 -0.303 0.000 2.585 88 R HA 0.410 4.750 4.340 0.001 0.000 0.288 88 R C -2.077 174.111 176.300 -0.187 0.000 1.194 88 R CA -0.375 55.534 56.100 -0.319 0.000 1.006 88 R CB 1.161 31.385 30.300 -0.127 0.000 1.229 88 R HN 0.709 nan 8.270 nan 0.000 0.412 89 F N 3.377 123.336 119.950 0.015 0.000 2.362 89 F HA 0.390 4.917 4.527 0.001 0.000 0.311 89 F C 1.424 177.231 175.800 0.011 0.000 1.161 89 F CA -0.990 57.017 58.000 0.011 0.000 1.085 89 F CB 0.557 39.562 39.000 0.009 0.000 1.311 89 F HN 0.396 nan 8.300 nan 0.000 0.524 90 L N -0.339 121.015 121.223 0.219 0.000 2.817 90 L HA 0.350 4.690 4.340 0.001 0.000 0.248 90 L C -0.374 176.554 176.870 0.097 0.000 1.133 90 L CA 0.176 55.086 54.840 0.116 0.000 0.935 90 L CB -0.063 42.045 42.059 0.081 0.000 1.266 90 L HN 0.587 nan 8.230 nan 0.000 0.535 91 N N -1.640 117.129 118.700 0.115 0.000 2.745 91 N HA 0.266 5.007 4.740 0.001 0.000 0.256 91 N C -2.286 173.261 175.510 0.063 0.000 1.268 91 N CA -1.027 52.066 53.050 0.071 0.000 0.887 91 N CB 2.159 40.670 38.487 0.040 0.000 1.575 91 N HN -0.403 nan 8.380 nan 0.000 0.496 92 P HA -0.222 nan 4.420 nan 0.000 0.222 92 P C 0.672 177.966 177.300 -0.009 0.000 1.155 92 P CA 1.586 64.700 63.100 0.023 0.000 0.890 92 P CB 0.195 31.902 31.700 0.011 0.000 0.790 93 S N -1.364 114.324 115.700 -0.019 0.000 2.441 93 S HA -0.152 4.319 4.470 0.001 0.000 0.242 93 S C 0.748 175.289 174.600 -0.099 0.000 1.018 93 S CA 0.906 59.079 58.200 -0.046 0.000 0.988 93 S CB -0.815 62.363 63.200 -0.036 0.000 0.778 93 S HN 0.112 nan 8.310 nan 0.000 0.498 94 L N 1.672 122.812 121.223 -0.139 0.000 2.287 94 L HA 0.369 4.710 4.340 0.001 0.000 0.280 94 L C 0.861 177.525 176.870 -0.344 0.000 1.055 94 L CA -0.142 54.486 54.840 -0.355 0.000 0.863 94 L CB 1.145 42.833 42.059 -0.619 0.000 1.245 94 L HN -0.132 nan 8.230 nan 0.000 0.432 95 Q N 0.287 119.948 119.800 -0.232 0.000 2.200 95 Q HA 0.126 4.467 4.340 0.001 0.000 0.197 95 Q C 0.708 176.636 176.000 -0.120 0.000 0.953 95 Q CA 0.774 56.510 55.803 -0.113 0.000 0.851 95 Q CB 0.661 29.363 28.738 -0.059 0.000 0.938 95 Q HN 0.523 nan 8.270 nan 0.000 0.488 96 T N 0.211 114.661 114.554 -0.173 0.000 2.965 96 T HA 0.594 4.944 4.350 0.001 0.000 0.306 96 T C -1.502 173.094 174.700 -0.173 0.000 0.991 96 T CA -0.617 61.419 62.100 -0.108 0.000 1.001 96 T CB 0.577 69.429 68.868 -0.027 0.000 0.984 96 T HN -0.119 nan 8.240 nan 0.000 0.446 97 V N 5.148 124.952 119.914 -0.184 0.000 2.495 97 V HA 0.522 4.643 4.120 0.001 0.000 0.298 97 V C 0.390 176.478 176.094 -0.009 0.000 1.031 97 V CA -0.765 61.449 62.300 -0.143 0.000 0.871 97 V CB 2.041 33.726 31.823 -0.229 0.000 0.988 97 V HN 0.969 nan 8.190 nan 0.000 0.432 98 T N 6.368 120.923 114.554 0.002 0.000 2.832 98 T HA 0.486 4.836 4.350 0.001 0.000 0.313 98 T C -0.259 174.484 174.700 0.071 0.000 1.035 98 T CA -0.298 61.826 62.100 0.041 0.000 0.950 98 T CB 0.255 69.144 68.868 0.035 0.000 0.984 98 T HN 0.237 nan 8.240 nan 0.000 0.486 99 L N 4.154 125.426 121.223 0.081 0.000 2.367 99 L HA 0.371 4.711 4.340 0.001 0.000 0.275 99 L C 0.133 177.197 176.870 0.323 0.000 1.129 99 L CA 0.174 55.102 54.840 0.147 0.000 0.839 99 L CB 0.243 42.260 42.059 -0.070 0.000 1.133 99 L HN 0.463 nan 8.230 nan 0.000 0.453 100 L N 4.789 126.204 121.223 0.320 0.000 2.334 100 L HA 0.715 5.056 4.340 0.001 0.000 0.275 100 L C -0.492 176.486 176.870 0.181 0.000 1.036 100 L CA -0.629 54.354 54.840 0.238 0.000 0.807 100 L CB 1.672 43.808 42.059 0.128 0.000 1.231 100 L HN 0.469 nan 8.230 nan 0.000 0.438 101 L N 2.696 123.912 121.223 -0.012 0.000 2.513 101 L HA 0.526 4.866 4.340 0.001 0.000 0.261 101 L C -1.393 175.383 176.870 -0.157 0.000 0.945 101 L CA -0.427 54.255 54.840 -0.264 0.000 0.848 101 L CB 2.038 43.582 42.059 -0.859 0.000 1.334 101 L HN 0.631 nan 8.230 nan 0.000 0.407 102 K N 4.251 124.567 120.400 -0.140 0.000 2.656 102 K HA 0.793 5.114 4.320 0.001 0.000 0.253 102 K C -2.059 174.490 176.600 -0.086 0.000 1.002 102 K CA -0.262 55.973 56.287 -0.087 0.000 0.880 102 K CB 1.786 34.261 32.500 -0.041 0.000 1.232 102 K HN 0.698 nan 8.250 nan 0.000 0.456 103 A N 3.856 126.625 122.820 -0.085 0.000 2.435 103 A HA 0.734 5.055 4.320 0.001 0.000 0.304 103 A C -1.264 176.292 177.584 -0.048 0.000 1.064 103 A CA -0.648 51.349 52.037 -0.067 0.000 0.727 103 A CB 1.442 20.394 19.000 -0.081 0.000 1.284 103 A HN 0.771 nan 8.150 nan 0.000 0.415 104 E N -0.111 120.068 120.200 -0.035 0.000 2.445 104 E HA 0.658 5.008 4.350 0.001 0.000 0.273 104 E C 0.072 176.659 176.600 -0.021 0.000 0.961 104 E CA -0.491 55.893 56.400 -0.027 0.000 0.807 104 E CB 1.968 31.655 29.700 -0.022 0.000 1.362 104 E HN 1.883 nan 8.360 nan 0.000 0.453 105 G N 0.949 109.739 108.800 -0.016 0.000 2.916 105 G HA2 -0.187 3.773 3.960 0.001 0.000 0.533 105 G HA3 -0.187 3.773 3.960 0.001 0.000 0.533 105 G C -2.625 172.269 174.900 -0.010 0.000 1.516 105 G CA -1.145 43.947 45.100 -0.012 0.000 0.944 105 G HN 0.345 nan 8.290 nan 0.000 0.555 106 P HA 0.212 nan 4.420 nan 0.000 0.252 106 P C -0.054 177.242 177.300 -0.006 0.000 1.183 106 P CA 1.051 64.148 63.100 -0.004 0.000 0.973 106 P CB 0.174 31.872 31.700 -0.003 0.000 0.990 107 K N 2.291 122.689 120.400 -0.004 0.000 2.562 107 K HA 0.229 4.549 4.320 0.001 0.000 0.267 107 K C -1.008 175.592 176.600 0.001 0.000 0.938 107 K CA -0.599 55.682 56.287 -0.009 0.000 0.840 107 K CB 1.784 34.273 32.500 -0.018 0.000 1.390 107 K HN 0.122 nan 8.250 nan 0.000 0.428 108 E N 2.762 122.952 120.200 -0.016 0.000 2.026 108 E HA 0.129 4.479 4.350 0.001 0.000 0.253 108 E C -0.494 176.089 176.600 -0.029 0.000 1.056 108 E CA -0.512 55.877 56.400 -0.019 0.000 0.927 108 E CB 1.100 30.718 29.700 -0.137 0.000 1.172 108 E HN 0.250 nan 8.360 nan 0.000 0.445 109 V N 3.893 123.816 119.914 0.015 0.000 2.479 109 V HA -0.122 3.999 4.120 0.001 0.000 0.284 109 V C 0.552 176.668 176.094 0.035 0.000 0.981 109 V CA 0.822 63.118 62.300 -0.007 0.000 1.139 109 V CB -0.628 31.174 31.823 -0.035 0.000 0.947 109 V HN 0.469 nan 8.190 nan 0.000 0.468 110 K N 3.639 124.045 120.400 0.011 0.000 2.267 110 K HA 0.717 5.038 4.320 0.001 0.000 0.236 110 K C 1.309 177.984 176.600 0.124 0.000 1.030 110 K CA -0.245 56.077 56.287 0.058 0.000 0.930 110 K CB 0.953 33.459 32.500 0.011 0.000 1.182 110 K HN 0.467 nan 8.250 nan 0.000 0.474 111 A N 0.975 123.917 122.820 0.202 0.000 2.121 111 A HA -0.129 4.192 4.320 0.001 0.000 0.218 111 A C 1.834 179.634 177.584 0.360 0.000 1.154 111 A CA 1.133 53.397 52.037 0.378 0.000 0.679 111 A CB -0.629 18.517 19.000 0.243 0.000 0.795 111 A HN 0.756 nan 8.150 nan 0.000 0.458 112 R N -0.516 120.093 120.500 0.182 0.000 2.280 112 R HA -0.045 4.295 4.340 0.001 0.000 0.207 112 R C -0.018 176.356 176.300 0.123 0.000 1.043 112 R CA 1.291 57.474 56.100 0.139 0.000 1.006 112 R CB -0.390 29.955 30.300 0.075 0.000 0.885 112 R HN 0.248 nan 8.270 nan 0.000 0.467 113 D N 0.575 121.023 120.400 0.080 0.000 2.355 113 D HA 0.007 4.647 4.640 0.001 0.000 0.218 113 D C -0.244 176.011 176.300 -0.074 0.000 1.004 113 D CA 0.402 54.383 54.000 -0.031 0.000 0.880 113 D CB -0.079 40.648 40.800 -0.121 0.000 0.911 113 D HN 0.119 nan 8.370 nan 0.000 0.528 114 F N 1.312 121.279 119.950 0.028 0.000 2.484 114 F HA 0.079 4.607 4.527 0.001 0.000 0.360 114 F C 0.763 176.582 175.800 0.031 0.000 1.101 114 F CA -1.193 56.827 58.000 0.033 0.000 1.251 114 F CB 0.448 39.473 39.000 0.041 0.000 1.132 114 F HN -0.188 nan 8.300 nan 0.000 0.570 115 L N 3.402 124.740 121.223 0.191 0.000 2.499 115 L HA 0.359 4.699 4.340 0.001 0.000 0.273 115 L C -2.588 174.365 176.870 0.139 0.000 1.195 115 L CA -1.814 53.101 54.840 0.125 0.000 0.882 115 L CB -1.074 41.038 42.059 0.089 0.000 1.133 115 L HN 0.286 nan 8.230 nan 0.000 0.483 116 P HA 0.200 nan 4.420 nan 0.000 0.267 116 P C -0.965 176.381 177.300 0.076 0.000 1.200 116 P CA -0.077 63.075 63.100 0.088 0.000 0.772 116 P CB 0.808 32.548 31.700 0.067 0.000 0.855 117 V N 2.076 122.033 119.914 0.072 0.000 2.525 117 V HA 0.417 4.537 4.120 0.001 0.000 0.299 117 V C 1.092 177.218 176.094 0.053 0.000 1.034 117 V CA -0.339 61.996 62.300 0.058 0.000 0.863 117 V CB 0.887 32.745 31.823 0.059 0.000 0.999 117 V HN 0.756 nan 8.190 nan 0.000 0.423 118 A N 3.699 126.542 122.820 0.038 0.000 2.182 118 A HA -0.312 4.009 4.320 0.001 0.000 0.235 118 A C 1.384 178.996 177.584 0.046 0.000 1.757 118 A CA 2.931 54.989 52.037 0.034 0.000 0.923 118 A CB -0.996 18.015 19.000 0.020 0.000 0.784 118 A HN 0.928 nan 8.150 nan 0.000 0.514 119 D N -1.332 119.096 120.400 0.046 0.000 2.352 119 D HA 0.299 4.940 4.640 0.001 0.000 0.232 119 D C -0.246 176.133 176.300 0.130 0.000 1.055 119 D CA 0.340 54.382 54.000 0.070 0.000 0.891 119 D CB 0.005 40.835 40.800 0.050 0.000 0.897 119 D HN 0.183 nan 8.370 nan 0.000 0.529 120 V N 0.579 120.571 119.914 0.132 0.000 2.555 120 V HA 0.358 4.478 4.120 0.001 0.000 0.302 120 V C -0.026 176.135 176.094 0.111 0.000 1.038 120 V CA -0.959 61.456 62.300 0.193 0.000 0.887 120 V CB 2.265 34.229 31.823 0.235 0.000 0.991 120 V HN -0.027 nan 8.190 nan 0.000 0.434 121 E N 3.366 123.617 120.200 0.084 0.000 2.312 121 E HA 0.630 4.981 4.350 0.001 0.000 0.267 121 E C -1.649 174.959 176.600 0.014 0.000 0.894 121 E CA -0.823 55.603 56.400 0.044 0.000 0.773 121 E CB 2.299 32.019 29.700 0.034 0.000 1.241 121 E HN 0.650 nan 8.360 nan 0.000 0.432 122 I N 4.848 125.426 120.570 0.014 0.000 2.390 122 I HA 0.120 4.290 4.170 0.001 0.000 0.283 122 I C 0.963 177.084 176.117 0.007 0.000 1.016 122 I CA -0.596 60.701 61.300 -0.004 0.000 1.151 122 I CB 1.305 39.309 38.000 0.006 0.000 1.293 122 I HN 0.598 nan 8.210 nan 0.000 0.458 123 M N 3.220 122.817 119.600 -0.004 0.000 2.557 123 M HA 0.022 4.503 4.480 0.001 0.000 0.259 123 M C 0.779 177.090 176.300 0.019 0.000 1.086 123 M CA 0.905 56.210 55.300 0.009 0.000 1.096 123 M CB -0.892 31.711 32.600 0.005 0.000 1.424 123 M HN 0.439 nan 8.290 nan 0.000 0.488 124 N N 0.565 119.276 118.700 0.017 0.000 2.761 124 N HA 0.178 4.919 4.740 0.001 0.000 0.317 124 N C -2.012 173.529 175.510 0.051 0.000 1.546 124 N CA -1.468 51.601 53.050 0.031 0.000 1.015 124 N CB 0.675 39.176 38.487 0.024 0.000 1.343 124 N HN 0.013 nan 8.380 nan 0.000 0.504 125 P HA -0.096 nan 4.420 nan 0.000 0.210 125 P C 0.605 177.945 177.300 0.066 0.000 1.185 125 P CA 1.295 64.435 63.100 0.066 0.000 0.924 125 P CB 0.344 32.075 31.700 0.050 0.000 0.786 126 D N -1.313 119.114 120.400 0.045 0.000 2.392 126 D HA -0.016 4.624 4.640 0.001 0.000 0.228 126 D C 0.512 176.836 176.300 0.041 0.000 1.003 126 D CA 0.108 54.124 54.000 0.028 0.000 0.917 126 D CB -0.842 39.966 40.800 0.013 0.000 0.890 126 D HN 0.012 nan 8.370 nan 0.000 0.532 127 L N 1.204 122.470 121.223 0.072 0.000 2.559 127 L HA 0.007 4.347 4.340 0.001 0.000 0.274 127 L C -0.028 176.930 176.870 0.147 0.000 1.205 127 L CA 0.175 55.074 54.840 0.100 0.000 0.907 127 L CB 0.024 42.141 42.059 0.097 0.000 1.153 127 L HN 0.112 nan 8.230 nan 0.000 0.490 128 H N 5.098 124.193 119.070 0.043 0.000 2.683 128 H HA 0.222 4.779 4.556 0.001 0.000 0.339 128 H C 0.478 175.830 175.328 0.041 0.000 1.081 128 H CA -0.643 55.427 56.048 0.035 0.000 1.432 128 H CB 0.883 30.659 29.762 0.022 0.000 1.462 128 H HN 0.690 nan 8.280 nan 0.000 0.557 129 I N 2.492 123.264 120.570 0.337 0.000 4.338 129 I HA 0.344 4.515 4.170 0.001 0.000 0.315 129 I C 0.544 176.680 176.117 0.032 0.000 1.262 129 I CA 0.467 61.847 61.300 0.134 0.000 1.298 129 I CB -0.187 37.897 38.000 0.140 0.000 1.257 129 I HN 0.575 nan 8.210 nan 0.000 0.444 130 A N 0.890 123.782 122.820 0.120 0.000 2.549 130 A HA 0.576 4.896 4.320 0.001 0.000 0.291 130 A C -0.742 176.951 177.584 0.182 0.000 1.034 130 A CA -0.175 51.868 52.037 0.011 0.000 0.655 130 A CB 0.498 19.497 19.000 -0.001 0.000 1.299 130 A HN 0.101 nan 8.150 nan 0.000 0.427 131 T N 0.039 114.654 114.554 0.100 0.000 2.912 131 T HA 0.609 4.960 4.350 0.001 0.000 0.326 131 T C -0.734 173.993 174.700 0.045 0.000 1.080 131 T CA -0.397 61.777 62.100 0.123 0.000 1.000 131 T CB 0.034 68.974 68.868 0.120 0.000 1.008 131 T HN 0.528 nan 8.240 nan 0.000 0.473 132 L N 3.694 124.936 121.223 0.031 0.000 2.350 132 L HA 0.498 4.839 4.340 0.001 0.000 0.275 132 L C 0.907 177.780 176.870 0.006 0.000 1.099 132 L CA -0.065 54.779 54.840 0.007 0.000 0.808 132 L CB 0.924 42.981 42.059 -0.005 0.000 1.149 132 L HN 0.829 nan 8.230 nan 0.000 0.442 133 E N 2.292 122.492 120.200 0.000 0.000 2.950 133 E HA 0.331 4.681 4.350 0.001 0.000 0.234 133 E C -0.760 175.837 176.600 -0.004 0.000 0.936 133 E CA -0.814 55.586 56.400 -0.000 0.000 1.114 133 E CB 0.286 29.986 29.700 -0.000 0.000 1.555 133 E HN 0.507 nan 8.360 nan 0.000 0.488 134 E N 0.451 120.649 120.200 -0.004 0.000 2.384 134 E HA 0.169 4.520 4.350 0.001 0.000 0.266 134 E C 0.463 177.058 176.600 -0.008 0.000 1.012 134 E CA 0.292 56.689 56.400 -0.006 0.000 0.901 134 E CB 0.571 30.268 29.700 -0.004 0.000 0.967 134 E HN 0.896 nan 8.360 nan 0.000 0.435 135 G N 2.637 111.432 108.800 -0.009 0.000 2.249 135 G HA2 -0.230 3.730 3.960 0.001 0.000 0.273 135 G HA3 -0.230 3.730 3.960 0.001 0.000 0.273 135 G C 0.414 175.306 174.900 -0.014 0.000 1.036 135 G CA 0.090 45.184 45.100 -0.010 0.000 0.824 135 G HN 0.891 nan 8.290 nan 0.000 0.504 136 G N 0.147 108.938 108.800 -0.015 0.000 2.475 136 G HA2 0.556 4.517 3.960 0.001 0.000 0.322 136 G HA3 0.556 4.517 3.960 0.001 0.000 0.322 136 G C 0.329 175.214 174.900 -0.025 0.000 1.044 136 G CA -0.694 44.394 45.100 -0.019 0.000 1.047 136 G HN 0.320 nan 8.290 nan 0.000 0.436 137 R N 1.676 122.159 120.500 -0.028 0.000 2.308 137 R HA 0.370 4.710 4.340 0.001 0.000 0.305 137 R C -1.072 175.203 176.300 -0.043 0.000 1.053 137 R CA -0.783 55.298 56.100 -0.032 0.000 0.957 137 R CB 1.858 32.141 30.300 -0.029 0.000 1.022 137 R HN 0.390 nan 8.270 nan 0.000 0.461 138 L N 3.536 124.731 121.223 -0.047 0.000 2.563 138 L HA 0.292 4.633 4.340 0.001 0.000 0.259 138 L C -1.419 175.413 176.870 -0.063 0.000 1.034 138 L CA -0.431 54.373 54.840 -0.060 0.000 0.899 138 L CB 1.008 43.029 42.059 -0.062 0.000 1.159 138 L HN 0.507 nan 8.230 nan 0.000 0.456 139 N N 5.488 124.156 118.700 -0.054 0.000 2.443 139 N HA 0.823 5.564 4.740 0.001 0.000 0.269 139 N C -0.875 174.625 175.510 -0.017 0.000 0.985 139 N CA -0.438 52.594 53.050 -0.030 0.000 0.921 139 N CB 1.035 39.520 38.487 -0.002 0.000 1.195 139 N HN 0.639 nan 8.380 nan 0.000 0.492 140 M N 0.218 119.820 119.600 0.004 0.000 2.664 140 M HA 0.637 5.117 4.480 0.001 0.000 0.279 140 M C -1.577 174.805 176.300 0.137 0.000 1.275 140 M CA -0.715 54.620 55.300 0.059 0.000 0.829 140 M CB 2.481 35.093 32.600 0.019 0.000 1.727 140 M HN 0.202 nan 8.290 nan 0.000 0.459 141 E N 1.665 121.987 120.200 0.202 0.000 2.255 141 E HA 0.512 4.862 4.350 0.001 0.000 0.256 141 E C -1.253 175.464 176.600 0.195 0.000 0.887 141 E CA -1.058 55.466 56.400 0.207 0.000 0.782 141 E CB 2.727 32.535 29.700 0.180 0.000 1.214 141 E HN 0.625 nan 8.360 nan 0.000 0.417 142 V N 0.928 120.967 119.914 0.208 0.000 2.334 142 V HA 0.501 4.622 4.120 0.001 0.000 0.281 142 V C 0.177 176.325 176.094 0.089 0.000 1.016 142 V CA -1.010 61.377 62.300 0.144 0.000 0.832 142 V CB 1.262 33.181 31.823 0.160 0.000 0.999 142 V HN 0.636 nan 8.190 nan 0.000 0.439 143 R N 3.355 123.898 120.500 0.071 0.000 2.738 143 R HA 0.625 4.965 4.340 0.001 0.000 0.268 143 R C -1.090 175.256 176.300 0.077 0.000 1.062 143 R CA -0.081 56.056 56.100 0.062 0.000 1.158 143 R CB 1.178 31.506 30.300 0.046 0.000 1.046 143 R HN 0.736 nan 8.270 nan 0.000 0.493 144 V N 3.034 123.017 119.914 0.116 0.000 2.711 144 V HA 0.288 4.408 4.120 0.001 0.000 0.304 144 V C -1.314 174.964 176.094 0.307 0.000 1.097 144 V CA -0.881 61.541 62.300 0.204 0.000 0.906 144 V CB 2.143 34.116 31.823 0.251 0.000 1.015 144 V HN 0.863 nan 8.190 nan 0.000 0.427 145 D N 1.838 122.462 120.400 0.374 0.000 2.493 145 D HA 0.561 5.201 4.640 0.001 0.000 0.239 145 D C -0.559 176.032 176.300 0.485 0.000 1.049 145 D CA -0.758 53.481 54.000 0.399 0.000 1.008 145 D CB 1.620 42.615 40.800 0.326 0.000 1.398 145 D HN 0.353 nan 8.370 nan 0.000 0.513 146 R N 0.739 121.417 120.500 0.296 0.000 2.265 146 R HA 0.696 5.036 4.340 0.001 0.000 0.328 146 R C -0.518 175.540 176.300 -0.405 0.000 0.969 146 R CA -0.297 55.851 56.100 0.081 0.000 0.832 146 R CB 0.554 30.977 30.300 0.205 0.000 1.139 146 R HN 0.645 nan 8.270 nan 0.000 0.457 147 G N 1.434 109.505 108.800 -1.215 0.000 2.911 147 G HA2 0.549 4.510 3.960 0.001 0.000 0.299 147 G HA3 0.549 4.510 3.960 0.001 0.000 0.299 147 G C -1.642 172.530 174.900 -1.213 0.000 1.283 147 G CA -0.292 43.731 45.100 -1.795 0.000 0.805 147 G HN 0.345 nan 8.290 nan 0.000 0.548 148 V N 0.052 119.542 119.914 -0.707 0.000 2.808 148 V HA 0.767 4.887 4.120 0.001 0.000 0.308 148 V C 0.835 177.080 176.094 0.253 0.000 1.099 148 V CA 0.710 62.973 62.300 -0.061 0.000 0.920 148 V CB 0.838 32.632 31.823 -0.048 0.000 1.014 148 V HN 2.355 nan 8.190 nan 0.000 0.425 149 G N 3.551 112.537 108.800 0.310 0.000 2.593 149 G HA2 -0.245 3.715 3.960 0.001 0.000 0.237 149 G HA3 -0.245 3.715 3.960 0.001 0.000 0.237 149 G C -0.967 174.131 174.900 0.330 0.000 1.312 149 G CA 0.514 45.783 45.100 0.282 0.000 0.896 149 G HN 1.449 nan 8.290 nan 0.000 0.574 150 Y N -0.239 120.118 120.300 0.095 0.000 2.331 150 Y HA 0.609 5.160 4.550 0.001 0.000 0.338 150 Y C -0.051 175.836 175.900 -0.022 0.000 0.992 150 Y CA -0.755 57.343 58.100 -0.003 0.000 1.121 150 Y CB 1.879 40.330 38.460 -0.015 0.000 1.184 150 Y HN 0.573 nan 8.280 nan 0.000 0.469 151 V N 8.928 128.507 119.914 -0.558 0.000 2.380 151 V HA 0.337 4.458 4.120 0.001 0.000 0.286 151 V C -2.399 173.249 176.094 -0.744 0.000 1.015 151 V CA -2.161 59.846 62.300 -0.489 0.000 0.834 151 V CB 1.362 32.941 31.823 -0.405 0.000 1.009 151 V HN 0.730 nan 8.190 nan 0.000 0.428 152 P HA 0.089 nan 4.420 nan 0.000 0.265 152 P C 0.820 178.030 177.300 -0.150 0.000 1.193 152 P CA 0.110 63.050 63.100 -0.267 0.000 0.765 152 P CB 0.902 32.610 31.700 0.014 0.000 0.823 153 A N 3.382 126.207 122.820 0.007 0.000 2.139 153 A HA -0.229 4.091 4.320 0.001 0.000 0.221 153 A C 1.675 179.403 177.584 0.241 0.000 1.159 153 A CA 1.685 53.886 52.037 0.273 0.000 0.662 153 A CB -0.855 18.224 19.000 0.131 0.000 0.796 153 A HN 0.514 nan 8.150 nan 0.000 0.463 154 E N -0.205 120.075 120.200 0.133 0.000 2.112 154 E HA -0.066 4.284 4.350 0.001 0.000 0.190 154 E C 1.920 178.593 176.600 0.122 0.000 0.979 154 E CA 1.255 57.722 56.400 0.111 0.000 0.814 154 E CB -0.180 29.570 29.700 0.083 0.000 0.762 154 E HN 0.691 nan 8.360 nan 0.000 0.460 155 K N 0.158 120.620 120.400 0.104 0.000 2.001 155 K HA -0.164 4.157 4.320 0.001 0.000 0.208 155 K C 2.187 178.877 176.600 0.151 0.000 1.048 155 K CA 1.757 58.090 56.287 0.077 0.000 0.932 155 K CB -0.125 32.372 32.500 -0.005 0.000 0.715 155 K HN 0.504 nan 8.250 nan 0.000 0.437 156 H N -2.402 116.674 119.070 0.011 0.000 2.329 156 H HA 0.208 4.765 4.556 0.001 0.000 0.306 156 H C 0.789 176.129 175.328 0.020 0.000 1.062 156 H CA 0.122 56.183 56.048 0.022 0.000 1.364 156 H CB -0.254 29.526 29.762 0.030 0.000 1.409 156 H HN 0.283 nan 8.280 nan 0.000 0.519 157 G N 2.994 111.803 108.800 0.016 0.000 2.415 157 G HA2 -0.226 3.735 3.960 0.001 0.000 0.283 157 G HA3 -0.226 3.735 3.960 0.001 0.000 0.283 157 G C -0.256 174.566 174.900 -0.129 0.000 1.014 157 G CA 0.171 45.223 45.100 -0.080 0.000 1.323 157 G HN 0.297 nan 8.290 nan 0.000 0.502 158 I N 0.185 120.591 120.570 -0.273 0.000 2.836 158 I HA 0.209 4.379 4.170 0.001 0.000 0.285 158 I C 1.030 177.099 176.117 -0.080 0.000 1.174 158 I CA 0.210 61.414 61.300 -0.159 0.000 1.405 158 I CB 0.850 38.737 38.000 -0.188 0.000 1.385 158 I HN 0.385 nan 8.210 nan 0.000 0.594 159 K N 3.850 124.223 120.400 -0.045 0.000 2.842 159 K HA 0.247 4.567 4.320 0.001 0.000 0.176 159 K C -0.397 176.184 176.600 -0.032 0.000 1.080 159 K CA -0.324 55.946 56.287 -0.028 0.000 0.954 159 K CB 0.795 33.284 32.500 -0.018 0.000 1.203 159 K HN 0.363 nan 8.250 nan 0.000 0.611 160 D N 1.254 121.632 120.400 -0.037 0.000 2.121 160 D HA 0.007 4.648 4.640 0.001 0.000 0.209 160 D C 0.134 176.376 176.300 -0.095 0.000 0.981 160 D CA 1.038 55.004 54.000 -0.058 0.000 0.875 160 D CB 0.333 41.101 40.800 -0.054 0.000 1.016 160 D HN 0.130 nan 8.370 nan 0.000 0.452 161 R N 0.495 120.919 120.500 -0.127 0.000 2.514 161 R HA 0.386 4.727 4.340 0.001 0.000 0.301 161 R C 1.310 177.584 176.300 -0.045 0.000 0.962 161 R CA -0.321 55.661 56.100 -0.196 0.000 0.882 161 R CB 1.872 31.805 30.300 -0.612 0.000 1.143 161 R HN 0.122 nan 8.270 nan 0.000 0.452 162 I N -0.301 120.257 120.570 -0.019 0.000 2.300 162 I HA -0.347 3.824 4.170 0.001 0.000 0.252 162 I C 0.587 176.764 176.117 0.100 0.000 1.119 162 I CA 1.752 63.074 61.300 0.037 0.000 1.384 162 I CB -0.352 37.667 38.000 0.032 0.000 1.062 162 I HN 0.582 nan 8.210 nan 0.000 0.426 163 N N 1.583 120.399 118.700 0.194 0.000 2.412 163 N HA 0.288 5.029 4.740 0.001 0.000 0.184 163 N C 0.897 176.559 175.510 0.254 0.000 1.101 163 N CA 0.198 53.395 53.050 0.244 0.000 0.881 163 N CB 0.145 38.834 38.487 0.336 0.000 0.969 163 N HN 0.442 nan 8.380 nan 0.000 0.459 164 A N 1.644 124.653 122.820 0.314 0.000 2.409 164 A HA 0.376 4.696 4.320 0.001 0.000 0.246 164 A C 0.239 177.884 177.584 0.101 0.000 1.099 164 A CA -0.025 52.164 52.037 0.253 0.000 0.789 164 A CB -0.018 19.091 19.000 0.181 0.000 1.053 164 A HN 0.347 nan 8.150 nan 0.000 0.503 165 I N -2.336 118.265 120.570 0.052 0.000 2.533 165 I HA 0.585 4.755 4.170 0.001 0.000 0.290 165 I C -3.050 173.049 176.117 -0.030 0.000 1.056 165 I CA -2.653 58.648 61.300 0.003 0.000 1.057 165 I CB 2.395 40.378 38.000 -0.028 0.000 1.240 165 I HN 0.204 nan 8.210 nan 0.000 0.423 166 P HA 0.305 nan 4.420 nan 0.000 0.279 166 P C -0.640 176.633 177.300 -0.046 0.000 1.239 166 P CA -0.341 62.692 63.100 -0.111 0.000 0.789 166 P CB 1.489 33.089 31.700 -0.166 0.000 0.933 167 V N -0.737 119.165 119.914 -0.021 0.000 2.815 167 V HA 0.500 4.621 4.120 0.001 0.000 0.314 167 V C -0.266 175.860 176.094 0.052 0.000 1.064 167 V CA -0.993 61.310 62.300 0.006 0.000 0.952 167 V CB 1.851 33.662 31.823 -0.021 0.000 1.020 167 V HN 0.319 nan 8.190 nan 0.000 0.439 168 D N 2.407 122.778 120.400 -0.047 0.000 2.425 168 D HA 0.369 5.009 4.640 0.001 0.000 0.247 168 D C 0.233 176.330 176.300 -0.339 0.000 1.147 168 D CA 0.545 54.411 54.000 -0.223 0.000 0.879 168 D CB 1.749 42.418 40.800 -0.218 0.000 1.179 168 D HN 1.015 nan 8.370 nan 0.000 0.456 169 A N 2.814 125.293 122.820 -0.568 0.000 2.279 169 A HA 0.377 4.698 4.320 0.001 0.000 0.306 169 A C -0.020 177.092 177.584 -0.787 0.000 1.300 169 A CA -0.681 50.915 52.037 -0.734 0.000 0.925 169 A CB 0.358 18.812 19.000 -0.909 0.000 1.152 169 A HN 0.355 nan 8.150 nan 0.000 0.544 170 V N 2.967 122.544 119.914 -0.561 0.000 2.277 170 V HA 0.294 4.415 4.120 0.001 0.000 0.269 170 V C 0.236 176.177 176.094 -0.255 0.000 1.036 170 V CA -0.198 61.949 62.300 -0.255 0.000 0.821 170 V CB -0.387 31.404 31.823 -0.053 0.000 1.052 170 V HN 0.815 nan 8.190 nan 0.000 0.462 171 F N 1.253 121.222 119.950 0.032 0.000 2.220 171 F HA 0.097 4.624 4.527 0.000 0.000 0.290 171 F C 2.069 177.889 175.800 0.033 0.000 1.080 171 F CA 0.790 58.803 58.000 0.023 0.000 1.318 171 F CB -0.183 38.830 39.000 0.021 0.000 1.063 171 F HN 0.476 nan 8.300 nan 0.000 0.498 172 S N 2.823 118.671 115.700 0.245 0.000 3.106 172 S HA -0.053 4.417 4.470 0.001 0.000 0.363 172 S C -1.652 173.027 174.600 0.130 0.000 1.191 172 S CA -0.902 57.397 58.200 0.164 0.000 1.191 172 S CB 0.126 63.408 63.200 0.136 0.000 0.884 172 S HN -0.079 nan 8.310 nan 0.000 0.526 173 P HA 0.009 nan 4.420 nan 0.000 0.226 173 P C -0.153 177.212 177.300 0.109 0.000 1.153 173 P CA 0.288 63.445 63.100 0.094 0.000 0.777 173 P CB 0.042 31.785 31.700 0.072 0.000 0.794 174 V N 1.335 121.322 119.914 0.121 0.000 2.555 174 V HA 0.092 4.212 4.120 0.001 0.000 0.286 174 V C 1.759 177.940 176.094 0.146 0.000 1.044 174 V CA 0.070 62.461 62.300 0.151 0.000 1.026 174 V CB 1.111 33.023 31.823 0.149 0.000 0.981 174 V HN 0.026 nan 8.190 nan 0.000 0.480 175 R N 3.284 123.894 120.500 0.183 0.000 2.090 175 R HA 0.173 4.513 4.340 0.001 0.000 0.219 175 R C 0.566 176.914 176.300 0.080 0.000 1.100 175 R CA 0.597 56.771 56.100 0.124 0.000 0.991 175 R CB 0.203 30.586 30.300 0.138 0.000 0.893 175 R HN 0.878 nan 8.270 nan 0.000 0.443 176 R N -1.348 119.250 120.500 0.164 0.000 2.725 176 R HA 0.356 4.696 4.340 0.001 0.000 0.254 176 R C -1.461 175.020 176.300 0.301 0.000 1.076 176 R CA -0.591 55.566 56.100 0.096 0.000 0.940 176 R CB 0.982 31.179 30.300 -0.172 0.000 1.260 176 R HN -0.224 nan 8.270 nan 0.000 0.466 177 V N 0.999 121.055 119.914 0.237 0.000 2.732 177 V HA 0.978 5.098 4.120 0.001 0.000 0.310 177 V C -0.187 176.083 176.094 0.294 0.000 1.053 177 V CA -0.254 62.239 62.300 0.322 0.000 0.957 177 V CB 1.629 33.607 31.823 0.259 0.000 1.018 177 V HN 1.043 nan 8.190 nan 0.000 0.452 178 A N 3.314 126.356 122.820 0.369 0.000 2.540 178 A HA 0.886 5.207 4.320 0.001 0.000 0.297 178 A C -1.355 176.402 177.584 0.288 0.000 1.056 178 A CA -0.495 51.683 52.037 0.234 0.000 0.700 178 A CB 1.544 20.713 19.000 0.282 0.000 1.280 178 A HN 1.357 nan 8.150 nan 0.000 0.398 179 F N -0.389 119.642 119.950 0.135 0.000 2.581 179 F HA 0.801 5.327 4.527 -0.002 0.000 0.311 179 F C -0.653 175.196 175.800 0.082 0.000 1.113 179 F CA -0.685 57.379 58.000 0.107 0.000 0.935 179 F CB 1.448 40.498 39.000 0.083 0.000 1.232 179 F HN 0.557 nan 8.300 nan 0.000 0.445 180 Q N 2.096 122.025 119.800 0.216 0.000 2.345 180 Q HA 0.734 5.074 4.340 0.001 0.000 0.268 180 Q C -1.387 174.729 176.000 0.192 0.000 1.054 180 Q CA -1.422 54.458 55.803 0.129 0.000 0.835 180 Q CB 3.393 32.176 28.738 0.075 0.000 1.339 180 Q HN 0.675 nan 8.270 nan 0.000 0.447 181 V N 2.176 122.185 119.914 0.159 0.000 2.266 181 V HA 0.141 4.261 4.120 0.001 0.000 0.266 181 V C -0.435 175.711 176.094 0.087 0.000 1.036 181 V CA -0.645 61.739 62.300 0.139 0.000 0.828 181 V CB 0.451 32.372 31.823 0.163 0.000 1.081 181 V HN 0.714 nan 8.190 nan 0.000 0.449 182 E N 1.563 121.805 120.200 0.069 0.000 2.249 182 E HA 0.398 4.749 4.350 0.001 0.000 0.280 182 E C -0.959 175.667 176.600 0.043 0.000 1.016 182 E CA -0.888 55.541 56.400 0.048 0.000 0.830 182 E CB 1.435 31.158 29.700 0.038 0.000 1.081 182 E HN 0.402 nan 8.360 nan 0.000 0.395 183 D N 1.905 122.327 120.400 0.037 0.000 2.449 183 D HA 0.013 4.654 4.640 0.001 0.000 0.236 183 D C -0.399 175.917 176.300 0.027 0.000 1.149 183 D CA 0.781 54.801 54.000 0.033 0.000 0.878 183 D CB 1.313 42.130 40.800 0.028 0.000 1.198 183 D HN 0.444 nan 8.370 nan 0.000 0.446 184 T N 0.604 115.173 114.554 0.025 0.000 2.928 184 T HA 0.352 4.703 4.350 0.001 0.000 0.296 184 T C -0.649 174.060 174.700 0.015 0.000 1.000 184 T CA -0.969 61.142 62.100 0.018 0.000 0.989 184 T CB 0.949 69.827 68.868 0.016 0.000 1.005 184 T HN 0.327 nan 8.240 nan 0.000 0.442 185 R N 4.392 124.899 120.500 0.012 0.000 2.210 185 R HA 0.617 4.958 4.340 0.001 0.000 0.338 185 R C -1.438 174.866 176.300 0.007 0.000 1.062 185 R CA -0.303 55.803 56.100 0.010 0.000 0.902 185 R CB -0.098 30.207 30.300 0.008 0.000 1.050 185 R HN 0.428 nan 8.270 nan 0.000 0.461 186 L N 6.066 127.293 121.223 0.006 0.000 2.471 186 L HA 0.434 4.774 4.340 0.001 0.000 0.263 186 L C 0.928 177.800 176.870 0.003 0.000 0.985 186 L CA 0.738 55.580 54.840 0.004 0.000 0.868 186 L CB 1.663 43.724 42.059 0.003 0.000 1.203 186 L HN 0.912 nan 8.230 nan 0.000 0.429 187 G N 3.105 111.906 108.800 0.003 0.000 2.868 187 G HA2 -0.476 3.484 3.960 0.001 0.000 0.368 187 G HA3 -0.476 3.484 3.960 0.001 0.000 0.368 187 G C 0.876 175.778 174.900 0.003 0.000 1.209 187 G CA 1.364 46.466 45.100 0.002 0.000 1.065 187 G HN 0.791 nan 8.290 nan 0.000 0.679 188 Q N 0.676 120.477 119.800 0.002 0.000 1.061 188 Q HA -0.013 4.328 4.340 0.001 0.000 0.758 188 Q C 1.763 177.766 176.000 0.005 0.000 0.923 188 Q CA 1.382 57.187 55.803 0.003 0.000 0.875 188 Q CB -0.178 28.561 28.738 0.002 0.000 0.920 188 Q HN 0.720 nan 8.270 nan 0.000 0.274 189 R N -0.636 119.868 120.500 0.007 0.000 2.541 189 R HA 0.190 4.531 4.340 0.001 0.000 0.263 189 R C 0.851 177.157 176.300 0.011 0.000 1.112 189 R CA 0.466 56.572 56.100 0.010 0.000 1.170 189 R CB 0.927 31.234 30.300 0.012 0.000 1.167 189 R HN 0.483 nan 8.270 nan 0.000 0.582 190 T N -0.270 114.292 114.554 0.014 0.000 3.038 190 T HA -0.053 4.297 4.350 0.001 0.000 0.244 190 T C -0.446 174.266 174.700 0.020 0.000 1.016 190 T CA 0.207 62.316 62.100 0.015 0.000 1.098 190 T CB 0.018 68.895 68.868 0.014 0.000 0.954 190 T HN 0.730 nan 8.240 nan 0.000 0.469 191 D N 3.433 123.847 120.400 0.024 0.000 2.426 191 D HA 0.059 4.700 4.640 0.001 0.000 0.271 191 D C -0.497 175.826 176.300 0.038 0.000 1.376 191 D CA 0.337 54.356 54.000 0.032 0.000 1.149 191 D CB -0.562 40.258 40.800 0.033 0.000 1.118 191 D HN 0.366 nan 8.370 nan 0.000 0.529 192 L N 1.455 122.701 121.223 0.038 0.000 2.482 192 L HA 0.296 4.636 4.340 0.001 0.000 0.269 192 L C -0.554 176.345 176.870 0.049 0.000 0.967 192 L CA -1.110 53.754 54.840 0.040 0.000 0.851 192 L CB 1.790 43.864 42.059 0.025 0.000 1.242 192 L HN -0.050 nan 8.230 nan 0.000 0.404 193 D N 2.747 123.188 120.400 0.068 0.000 2.390 193 D HA 0.156 4.796 4.640 0.001 0.000 0.249 193 D C 0.008 176.346 176.300 0.062 0.000 1.144 193 D CA 0.217 54.264 54.000 0.078 0.000 0.880 193 D CB 1.176 42.045 40.800 0.116 0.000 1.182 193 D HN 0.292 nan 8.370 nan 0.000 0.451 194 K N 3.809 124.244 120.400 0.058 0.000 2.562 194 K HA 0.211 4.532 4.320 0.001 0.000 0.206 194 K C -1.062 175.572 176.600 0.056 0.000 1.033 194 K CA -0.818 55.495 56.287 0.044 0.000 1.029 194 K CB 0.394 32.912 32.500 0.030 0.000 1.393 194 K HN 0.297 nan 8.250 nan 0.000 0.539 195 L N 3.059 124.318 121.223 0.060 0.000 2.456 195 L HA 0.274 4.615 4.340 0.001 0.000 0.272 195 L C -0.449 176.454 176.870 0.055 0.000 1.189 195 L CA 1.174 56.060 54.840 0.078 0.000 0.846 195 L CB 1.258 43.351 42.059 0.058 0.000 1.111 195 L HN 0.615 nan 8.230 nan 0.000 0.475 196 T N 6.425 121.039 114.554 0.100 0.000 3.566 196 T HA 0.429 4.779 4.350 0.001 0.000 0.330 196 T C -1.010 173.784 174.700 0.157 0.000 0.877 196 T CA -0.734 61.412 62.100 0.077 0.000 1.030 196 T CB -0.335 68.554 68.868 0.035 0.000 1.033 196 T HN 0.698 nan 8.240 nan 0.000 0.463 197 L N 2.625 123.964 121.223 0.193 0.000 2.322 197 L HA 0.825 5.165 4.340 0.001 0.000 0.279 197 L C -0.051 176.997 176.870 0.297 0.000 1.036 197 L CA -1.311 53.697 54.840 0.279 0.000 0.807 197 L CB 1.182 43.405 42.059 0.274 0.000 1.226 197 L HN 0.445 nan 8.230 nan 0.000 0.433 198 R N 3.994 124.678 120.500 0.306 0.000 2.295 198 R HA 0.715 5.056 4.340 0.001 0.000 0.324 198 R C -0.996 175.485 176.300 0.302 0.000 0.968 198 R CA -0.471 55.763 56.100 0.223 0.000 0.837 198 R CB 1.735 32.211 30.300 0.293 0.000 1.133 198 R HN 0.612 nan 8.270 nan 0.000 0.450 199 I N 2.116 122.796 120.570 0.182 0.000 2.474 199 I HA 0.404 4.575 4.170 0.001 0.000 0.294 199 I C -0.289 175.942 176.117 0.190 0.000 1.005 199 I CA -0.677 60.814 61.300 0.317 0.000 1.113 199 I CB 1.714 39.911 38.000 0.328 0.000 1.289 199 I HN 0.381 nan 8.210 nan 0.000 0.436 200 W N 3.880 125.321 121.300 0.235 0.000 2.606 200 W HA 0.544 5.204 4.660 0.000 0.000 0.332 200 W C -0.672 175.927 176.519 0.134 0.000 1.052 200 W CA -0.463 56.990 57.345 0.180 0.000 1.223 200 W CB 2.505 32.019 29.460 0.090 0.000 1.383 200 W HN 0.314 nan 8.180 nan 0.000 0.524 201 T N 0.824 115.556 114.554 0.296 0.000 2.956 201 T HA 0.006 4.357 4.350 0.001 0.000 0.312 201 T C 0.674 175.464 174.700 0.150 0.000 1.151 201 T CA -0.561 61.656 62.100 0.195 0.000 1.024 201 T CB 1.835 70.793 68.868 0.149 0.000 1.140 201 T HN 0.443 nan 8.240 nan 0.000 0.473 202 D N 0.970 121.438 120.400 0.113 0.000 2.311 202 D HA 0.051 4.692 4.640 0.001 0.000 0.212 202 D C 1.578 177.913 176.300 0.058 0.000 0.972 202 D CA 1.635 55.683 54.000 0.079 0.000 0.887 202 D CB -0.145 40.687 40.800 0.054 0.000 0.915 202 D HN 0.969 nan 8.370 nan 0.000 0.497 203 G N -0.755 108.078 108.800 0.055 0.000 2.541 203 G HA2 -0.320 3.640 3.960 0.001 0.000 0.201 203 G HA3 -0.320 3.640 3.960 0.001 0.000 0.201 203 G C 1.174 176.080 174.900 0.009 0.000 1.026 203 G CA 0.727 45.848 45.100 0.035 0.000 0.687 203 G HN 0.442 nan 8.290 nan 0.000 0.492 204 S N 0.163 115.856 115.700 -0.012 0.000 2.389 204 S HA -0.033 4.438 4.470 0.001 0.000 0.229 204 S C 1.711 176.293 174.600 -0.030 0.000 1.048 204 S CA 3.563 61.730 58.200 -0.056 0.000 1.117 204 S CB -0.689 62.468 63.200 -0.072 0.000 1.020 204 S HN 1.923 nan 8.310 nan 0.000 0.430 205 V N -2.305 117.612 119.914 0.005 0.000 3.369 205 V HA 0.790 4.910 4.120 0.001 0.000 0.301 205 V C 0.198 176.319 176.094 0.045 0.000 1.184 205 V CA -0.483 61.831 62.300 0.022 0.000 1.013 205 V CB 1.121 32.962 31.823 0.030 0.000 1.230 205 V HN 0.293 nan 8.190 nan 0.000 0.464 206 T N 0.026 114.615 114.554 0.058 0.000 2.930 206 T HA 0.570 4.920 4.350 0.001 0.000 0.290 206 T C -2.174 172.597 174.700 0.118 0.000 1.052 206 T CA -1.323 60.824 62.100 0.079 0.000 1.017 206 T CB 1.860 70.768 68.868 0.067 0.000 1.137 206 T HN 0.673 nan 8.240 nan 0.000 0.511 207 P HA -0.130 nan 4.420 nan 0.000 0.213 207 P C 1.742 179.226 177.300 0.306 0.000 1.176 207 P CA 0.598 63.864 63.100 0.276 0.000 0.919 207 P CB 0.037 31.936 31.700 0.332 0.000 0.791 208 L N 0.365 121.852 121.223 0.438 0.000 1.997 208 L HA -0.252 4.088 4.340 0.001 0.000 0.216 208 L C 2.020 178.954 176.870 0.106 0.000 1.074 208 L CA 2.192 57.238 54.840 0.343 0.000 0.763 208 L CB -1.640 40.588 42.059 0.282 0.000 0.890 208 L HN 0.109 nan 8.230 nan 0.000 0.434 209 E N -0.451 119.802 120.200 0.088 0.000 2.021 209 E HA -0.272 4.079 4.350 0.001 0.000 0.200 209 E C 2.120 178.730 176.600 0.016 0.000 1.015 209 E CA 1.480 57.904 56.400 0.040 0.000 0.824 209 E CB -0.300 29.424 29.700 0.041 0.000 0.762 209 E HN 0.619 nan 8.360 nan 0.000 0.454 210 A N 1.527 124.365 122.820 0.030 0.000 1.896 210 A HA -0.251 4.069 4.320 0.001 0.000 0.220 210 A C 2.240 179.807 177.584 -0.029 0.000 1.206 210 A CA 1.802 53.850 52.037 0.018 0.000 0.647 210 A CB -0.854 18.177 19.000 0.051 0.000 0.828 210 A HN 0.244 nan 8.150 nan 0.000 0.455 211 L N 0.673 121.836 121.223 -0.100 0.000 2.012 211 L HA -0.224 4.116 4.340 0.001 0.000 0.210 211 L C 2.005 178.807 176.870 -0.112 0.000 1.073 211 L CA 2.496 57.223 54.840 -0.189 0.000 0.748 211 L CB -1.123 40.647 42.059 -0.482 0.000 0.891 211 L HN 0.547 nan 8.230 nan 0.000 0.431 212 N N -1.164 117.484 118.700 -0.087 0.000 2.036 212 N HA -0.274 4.467 4.740 0.001 0.000 0.195 212 N C 1.693 177.177 175.510 -0.044 0.000 1.037 212 N CA 1.713 54.723 53.050 -0.066 0.000 0.855 212 N CB -0.211 38.246 38.487 -0.050 0.000 1.033 212 N HN 0.562 nan 8.380 nan 0.000 0.423 213 Q N 0.840 120.624 119.800 -0.027 0.000 2.061 213 Q HA -0.167 4.174 4.340 0.001 0.000 0.204 213 Q C 2.354 178.350 176.000 -0.005 0.000 0.984 213 Q CA 1.550 57.346 55.803 -0.012 0.000 0.846 213 Q CB -0.253 28.486 28.738 0.001 0.000 0.902 213 Q HN 0.405 nan 8.270 nan 0.000 0.421 214 A N 1.208 124.024 122.820 -0.008 0.000 1.849 214 A HA -0.235 4.085 4.320 0.001 0.000 0.217 214 A C 2.444 180.029 177.584 0.002 0.000 1.202 214 A CA 2.379 54.418 52.037 0.002 0.000 0.629 214 A CB -1.499 17.494 19.000 -0.012 0.000 0.834 214 A HN 0.398 nan 8.150 nan 0.000 0.447 215 V N -2.245 117.658 119.914 -0.019 0.000 2.453 215 V HA -0.260 3.861 4.120 0.001 0.000 0.252 215 V C 2.046 178.135 176.094 -0.008 0.000 1.068 215 V CA 2.738 65.029 62.300 -0.016 0.000 1.070 215 V CB -0.855 30.948 31.823 -0.033 0.000 0.664 215 V HN 0.483 nan 8.190 nan 0.000 0.461 216 E N 0.823 121.015 120.200 -0.013 0.000 2.028 216 E HA -0.068 4.283 4.350 0.001 0.000 0.191 216 E C 2.156 178.756 176.600 -0.000 0.000 0.988 216 E CA 1.950 58.340 56.400 -0.017 0.000 0.799 216 E CB -0.436 29.250 29.700 -0.024 0.000 0.755 216 E HN 0.763 nan 8.360 nan 0.000 0.447 217 I N 0.885 121.470 120.570 0.025 0.000 2.236 217 I HA -0.308 3.863 4.170 0.001 0.000 0.249 217 I C 2.484 178.686 176.117 0.141 0.000 1.102 217 I CA 0.769 62.112 61.300 0.072 0.000 1.365 217 I CB -0.373 37.689 38.000 0.103 0.000 1.051 217 I HN 0.087 nan 8.210 nan 0.000 0.420 218 L N 0.924 122.212 121.223 0.108 0.000 1.988 218 L HA -0.182 4.158 4.340 0.001 0.000 0.207 218 L C 2.717 179.646 176.870 0.098 0.000 1.071 218 L CA 1.763 56.676 54.840 0.121 0.000 0.744 218 L CB -0.686 41.406 42.059 0.056 0.000 0.893 218 L HN 0.096 nan 8.230 nan 0.000 0.433 219 R N -0.344 120.175 120.500 0.031 0.000 2.115 219 R HA -0.288 4.052 4.340 0.001 0.000 0.239 219 R C 2.343 178.619 176.300 -0.039 0.000 1.133 219 R CA 2.344 58.441 56.100 -0.005 0.000 0.935 219 R CB -0.565 29.718 30.300 -0.027 0.000 0.853 219 R HN 0.582 nan 8.270 nan 0.000 0.433 220 E N -0.820 119.330 120.200 -0.083 0.000 2.097 220 E HA -0.267 4.083 4.350 0.001 0.000 0.196 220 E C 2.002 178.361 176.600 -0.402 0.000 1.000 220 E CA 1.480 57.745 56.400 -0.225 0.000 0.804 220 E CB -0.092 29.480 29.700 -0.212 0.000 0.740 220 E HN 0.501 nan 8.360 nan 0.000 0.454 221 H N -0.207 118.752 119.070 -0.184 0.000 2.357 221 H HA -0.092 4.465 4.556 0.002 0.000 0.301 221 H C 2.108 177.485 175.328 0.082 0.000 1.082 221 H CA 0.952 56.978 56.048 -0.038 0.000 1.342 221 H CB 0.037 29.912 29.762 0.188 0.000 1.389 221 H HN 0.207 nan 8.280 nan 0.000 0.511 222 L N 0.778 122.134 121.223 0.222 0.000 2.187 222 L HA -0.136 4.205 4.340 0.001 0.000 0.213 222 L C 2.171 179.188 176.870 0.245 0.000 1.100 222 L CA 1.396 56.387 54.840 0.251 0.000 0.765 222 L CB -1.280 40.813 42.059 0.056 0.000 0.904 222 L HN 0.291 nan 8.230 nan 0.000 0.437 223 T N -1.689 112.873 114.554 0.014 0.000 2.915 223 T HA -0.181 4.170 4.350 0.001 0.000 0.269 223 T C 1.595 176.326 174.700 0.051 0.000 1.071 223 T CA 0.666 62.745 62.100 -0.036 0.000 1.132 223 T CB -0.327 68.424 68.868 -0.195 0.000 0.878 223 T HN 0.180 nan 8.240 nan 0.000 0.479 224 Y N 0.243 120.641 120.300 0.163 0.000 2.651 224 Y HA 0.097 4.647 4.550 0.000 0.000 0.296 224 Y C 0.893 176.789 175.900 -0.006 0.000 1.150 224 Y CA -0.666 57.464 58.100 0.050 0.000 1.348 224 Y CB -1.088 37.374 38.460 0.003 0.000 0.983 224 Y HN 0.239 nan 8.280 nan 0.000 0.555 225 F N -1.096 118.947 119.950 0.155 0.000 2.913 225 F HA 0.121 4.648 4.527 0.000 0.000 0.293 225 F C 1.621 177.461 175.800 0.066 0.000 1.223 225 F CA -0.006 58.053 58.000 0.099 0.000 1.393 225 F CB -0.169 38.873 39.000 0.070 0.000 1.102 225 F HN -0.117 nan 8.300 nan 0.000 0.524 226 S N -0.092 115.719 115.700 0.186 0.000 2.431 226 S HA 0.007 4.477 4.470 0.001 0.000 0.210 226 S C 0.650 175.302 174.600 0.087 0.000 1.013 226 S CA -0.115 58.159 58.200 0.124 0.000 0.920 226 S CB -0.175 63.082 63.200 0.094 0.000 0.882 226 S HN 0.548 nan 8.310 nan 0.000 0.567 227 N N 2.826 121.566 118.700 0.066 0.000 2.415 227 N HA 0.375 5.116 4.740 0.001 0.000 0.246 227 N C -2.941 172.587 175.510 0.031 0.000 1.078 227 N CA -1.060 52.016 53.050 0.043 0.000 0.942 227 N CB 0.579 39.086 38.487 0.033 0.000 1.140 227 N HN 0.102 nan 8.380 nan 0.000 0.501 228 P HA 0.134 nan 4.420 nan 0.000 0.274 228 P C -0.598 176.708 177.300 0.011 0.000 1.260 228 P CA -0.288 62.827 63.100 0.025 0.000 0.793 228 P CB 0.621 32.342 31.700 0.034 0.000 1.048 229 Q N 0.000 119.803 119.800 0.005 0.000 2.315 229 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 229 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 229 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481