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 2ppb_1_L 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 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 L N -2.112 119.115 121.223 0.008 0.000 2.688 2 L HA 0.564 4.904 4.340 0.000 0.000 0.216 2 L C 0.980 177.855 176.870 0.009 0.000 1.036 2 L CA 0.557 55.401 54.840 0.008 0.000 0.906 2 L CB -0.725 41.338 42.059 0.007 0.000 1.501 2 L HN 0.630 nan 8.230 nan 0.000 0.489 3 D N 0.681 121.087 120.400 0.009 0.000 2.188 3 D HA 0.015 4.655 4.640 0.000 0.000 0.239 3 D C 1.880 178.187 176.300 0.012 0.000 1.059 3 D CA 1.757 55.763 54.000 0.010 0.000 0.931 3 D CB 0.158 40.964 40.800 0.009 0.000 1.011 3 D HN 0.205 nan 8.370 nan 0.000 0.424 4 S N -0.891 114.817 115.700 0.014 0.000 2.425 4 S HA -0.002 4.468 4.470 0.000 0.000 0.225 4 S C 1.721 176.333 174.600 0.021 0.000 1.024 4 S CA 0.563 58.773 58.200 0.017 0.000 0.951 4 S CB -0.032 63.179 63.200 0.018 0.000 0.796 4 S HN 0.097 nan 8.310 nan 0.000 0.498 5 K N 1.327 121.738 120.400 0.018 0.000 2.076 5 K HA 0.183 4.503 4.320 0.000 0.000 0.204 5 K C 1.874 178.485 176.600 0.018 0.000 1.051 5 K CA 0.489 56.787 56.287 0.018 0.000 0.949 5 K CB -0.393 32.115 32.500 0.013 0.000 0.726 5 K HN 0.142 nan 8.250 nan 0.000 0.443 6 L N 1.650 122.883 121.223 0.016 0.000 2.083 6 L HA -0.075 4.265 4.340 0.000 0.000 0.209 6 L C 0.840 177.722 176.870 0.021 0.000 1.083 6 L CA 1.575 56.426 54.840 0.017 0.000 0.752 6 L CB -0.403 41.664 42.059 0.014 0.000 0.899 6 L HN 0.009 nan 8.230 nan 0.000 0.433 7 K N 0.918 121.331 120.400 0.021 0.000 2.146 7 K HA 0.200 4.520 4.320 0.000 0.000 0.220 7 K C -0.650 175.970 176.600 0.033 0.000 1.227 7 K CA 0.259 56.561 56.287 0.025 0.000 1.185 7 K CB -0.574 31.939 32.500 0.022 0.000 1.333 7 K HN 0.313 nan 8.250 nan 0.000 0.242 8 A N 3.710 126.552 122.820 0.036 0.000 2.354 8 A HA 0.542 4.862 4.320 0.000 0.000 0.321 8 A C -2.604 175.014 177.584 0.056 0.000 1.125 8 A CA -1.857 50.206 52.037 0.043 0.000 0.799 8 A CB 0.862 19.883 19.000 0.035 0.000 1.293 8 A HN 0.395 nan 8.150 nan 0.000 0.452 9 P HA 0.125 nan 4.420 nan 0.000 0.257 9 P C -0.568 176.799 177.300 0.113 0.000 1.189 9 P CA 0.307 63.462 63.100 0.092 0.000 0.780 9 P CB 0.209 31.965 31.700 0.093 0.000 0.772 10 V N 6.095 126.074 119.914 0.108 0.000 2.381 10 V HA 0.031 4.151 4.120 0.000 0.000 0.257 10 V C 0.411 176.606 176.094 0.168 0.000 1.057 10 V CA -0.156 62.209 62.300 0.109 0.000 1.013 10 V CB -1.084 30.776 31.823 0.061 0.000 1.069 10 V HN 0.381 nan 8.190 nan 0.000 0.484 11 F N 5.848 125.810 119.950 0.020 0.000 2.471 11 F HA 0.434 4.961 4.527 0.000 0.000 0.365 11 F C 0.894 176.714 175.800 0.034 0.000 1.095 11 F CA -0.507 57.510 58.000 0.028 0.000 1.174 11 F CB 0.558 39.565 39.000 0.011 0.000 1.105 11 F HN 0.578 nan 8.300 nan 0.000 0.535 12 T N 4.028 118.318 114.554 -0.441 0.000 2.823 12 T HA 0.765 5.115 4.350 0.000 0.000 0.279 12 T C -0.689 173.656 174.700 -0.592 0.000 0.998 12 T CA -0.842 61.026 62.100 -0.388 0.000 0.994 12 T CB 1.515 70.270 68.868 -0.188 0.000 0.960 12 T HN 0.299 nan 8.240 nan 0.000 0.448 13 V N 2.614 122.288 119.914 -0.399 0.000 2.735 13 V HA 0.693 4.813 4.120 0.000 0.000 0.310 13 V C -0.070 175.878 176.094 -0.243 0.000 1.061 13 V CA -1.088 61.030 62.300 -0.303 0.000 0.913 13 V CB 2.013 33.761 31.823 -0.125 0.000 1.005 13 V HN 0.922 nan 8.190 nan 0.000 0.428 14 R N 1.384 121.685 120.500 -0.331 0.000 2.713 14 R HA 0.496 4.836 4.340 0.000 0.000 0.282 14 R C -1.059 174.969 176.300 -0.454 0.000 1.472 14 R CA -0.136 55.762 56.100 -0.336 0.000 1.060 14 R CB 1.681 31.776 30.300 -0.342 0.000 1.237 14 R HN 0.839 nan 8.270 nan 0.000 0.484 15 T N 2.069 116.444 114.554 -0.297 0.000 2.812 15 T HA 0.319 4.669 4.350 0.000 0.000 0.282 15 T C -0.992 173.608 174.700 -0.167 0.000 0.990 15 T CA -0.652 61.280 62.100 -0.280 0.000 0.960 15 T CB 1.107 69.899 68.868 -0.128 0.000 0.948 15 T HN 0.295 nan 8.240 nan 0.000 0.438 16 Q N 3.255 122.961 119.800 -0.157 0.000 2.325 16 Q HA 0.570 4.910 4.340 0.000 0.000 0.262 16 Q C 0.877 176.888 176.000 0.017 0.000 0.968 16 Q CA -0.237 55.540 55.803 -0.045 0.000 0.877 16 Q CB 1.123 29.860 28.738 -0.003 0.000 1.253 16 Q HN 1.214 nan 8.270 nan 0.000 0.448 17 G N 2.756 111.571 108.800 0.025 0.000 2.645 17 G HA2 -0.347 3.613 3.960 0.000 0.000 0.246 17 G HA3 -0.347 3.613 3.960 0.000 0.000 0.246 17 G C 0.022 174.952 174.900 0.050 0.000 1.322 17 G CA -0.059 45.069 45.100 0.047 0.000 0.898 17 G HN 0.666 nan 8.290 nan 0.000 0.573 18 R N 0.027 120.568 120.500 0.068 0.000 2.432 18 R HA 0.284 4.624 4.340 0.000 0.000 0.260 18 R C 1.572 177.933 176.300 0.103 0.000 0.935 18 R CA 0.619 56.764 56.100 0.074 0.000 1.080 18 R CB 0.502 30.841 30.300 0.065 0.000 1.155 18 R HN 0.502 nan 8.270 nan 0.000 0.531 19 E N 0.003 120.281 120.200 0.130 0.000 2.110 19 E HA 0.054 4.404 4.350 0.000 0.000 0.193 19 E C -0.274 176.458 176.600 0.220 0.000 0.950 19 E CA 0.660 57.177 56.400 0.195 0.000 0.840 19 E CB 0.210 30.044 29.700 0.223 0.000 0.809 19 E HN 0.204 nan 8.360 nan 0.000 0.465 20 Y N -0.385 119.900 120.300 -0.026 0.000 2.420 20 Y HA 0.593 5.143 4.550 -0.000 0.000 0.334 20 Y C -0.444 175.260 175.900 -0.327 0.000 1.094 20 Y CA -0.800 57.117 58.100 -0.305 0.000 1.126 20 Y CB 1.692 40.040 38.460 -0.187 0.000 1.217 20 Y HN 0.044 nan 8.280 nan 0.000 0.462 21 G N 5.279 113.720 108.800 -0.598 0.000 2.152 21 G HA2 0.177 4.137 3.960 0.000 0.000 0.290 21 G HA3 0.177 4.137 3.960 0.000 0.000 0.290 21 G C -1.909 172.087 174.900 -1.507 0.000 1.307 21 G CA -0.709 43.839 45.100 -0.921 0.000 1.289 21 G HN 0.645 nan 8.290 nan 0.000 0.612 22 E N 0.809 120.156 120.200 -1.420 0.000 2.343 22 E HA 0.527 4.877 4.350 0.000 0.000 0.269 22 E C -1.018 174.856 176.600 -1.210 0.000 1.047 22 E CA -0.207 55.542 56.400 -1.085 0.000 0.874 22 E CB 1.497 30.799 29.700 -0.663 0.000 1.033 22 E HN 0.307 nan 8.360 nan 0.000 0.409 23 F N 1.069 120.930 119.950 -0.147 0.000 2.659 23 F HA 0.232 4.759 4.527 0.000 0.000 0.342 23 F C -0.493 175.269 175.800 -0.064 0.000 1.168 23 F CA -0.942 56.967 58.000 -0.152 0.000 1.003 23 F CB 1.075 40.142 39.000 0.112 0.000 1.267 23 F HN 0.052 nan 8.300 nan 0.000 0.463 24 V N 4.309 124.197 119.914 -0.042 0.000 2.472 24 V HA 0.674 4.794 4.120 0.000 0.000 0.290 24 V C -0.450 175.702 176.094 0.097 0.000 1.037 24 V CA -0.860 61.456 62.300 0.028 0.000 0.908 24 V CB 1.956 33.756 31.823 -0.039 0.000 0.985 24 V HN 0.672 nan 8.190 nan 0.000 0.454 25 L N 3.968 125.303 121.223 0.186 0.000 2.528 25 L HA 0.871 5.211 4.340 0.000 0.000 0.267 25 L C -0.897 176.065 176.870 0.153 0.000 0.961 25 L CA 0.038 55.017 54.840 0.232 0.000 0.866 25 L CB 1.620 43.876 42.059 0.328 0.000 1.248 25 L HN 0.885 nan 8.230 nan 0.000 0.404 26 E N 5.240 125.512 120.200 0.120 0.000 2.412 26 E HA 0.625 4.975 4.350 0.000 0.000 0.279 26 E C -3.188 173.458 176.600 0.075 0.000 0.984 26 E CA -1.935 54.520 56.400 0.091 0.000 0.788 26 E CB 2.692 32.434 29.700 0.071 0.000 1.277 26 E HN 0.365 nan 8.360 nan 0.000 0.455 27 P HA 0.494 nan 4.420 nan 0.000 0.281 27 P C -0.685 176.660 177.300 0.076 0.000 1.264 27 P CA -0.557 62.577 63.100 0.057 0.000 0.824 27 P CB 0.842 32.563 31.700 0.036 0.000 1.092 28 L N 0.474 121.739 121.223 0.070 0.000 2.371 28 L HA 0.375 4.715 4.340 0.000 0.000 0.262 28 L C 0.993 177.845 176.870 -0.030 0.000 1.006 28 L CA -0.988 53.914 54.840 0.102 0.000 0.818 28 L CB 2.179 44.344 42.059 0.177 0.000 1.354 28 L HN 0.374 nan 8.230 nan 0.000 0.415 29 E N 1.015 121.112 120.200 -0.173 0.000 4.521 29 E HA 0.012 4.362 4.350 0.000 0.000 0.562 29 E C -0.167 176.082 176.600 -0.585 0.000 1.127 29 E CA 0.007 56.117 56.400 -0.484 0.000 3.733 29 E CB 0.323 29.549 29.700 -0.790 0.000 1.950 29 E HN 0.330 nan 8.360 nan 0.000 0.434 30 R N -0.795 119.253 120.500 -0.755 0.000 2.234 30 R HA 0.297 4.637 4.340 0.000 0.000 0.324 30 R C 0.134 176.213 176.300 -0.369 0.000 1.054 30 R CA 0.918 56.765 56.100 -0.422 0.000 0.912 30 R CB 0.307 30.450 30.300 -0.262 0.000 1.030 30 R HN 0.600 nan 8.270 nan 0.000 0.455 31 G N 4.504 113.247 108.800 -0.095 0.000 2.366 31 G HA2 -0.265 3.695 3.960 0.000 0.000 0.299 31 G HA3 -0.265 3.695 3.960 0.000 0.000 0.299 31 G C -0.015 175.101 174.900 0.359 0.000 1.020 31 G CA 0.333 45.496 45.100 0.105 0.000 1.026 31 G HN 0.545 nan 8.290 nan 0.000 0.512 32 F N -0.135 119.847 119.950 0.053 0.000 2.559 32 F HA 0.238 4.765 4.527 0.000 0.000 0.286 32 F C 2.544 178.377 175.800 0.055 0.000 1.108 32 F CA 0.506 58.533 58.000 0.045 0.000 1.436 32 F CB -0.860 38.160 39.000 0.034 0.000 1.130 32 F HN 0.245 nan 8.300 nan 0.000 0.584 33 G N 0.500 109.469 108.800 0.281 0.000 2.442 33 G HA2 -0.183 3.777 3.960 0.000 0.000 0.219 33 G HA3 -0.183 3.777 3.960 0.000 0.000 0.219 33 G C 1.711 176.747 174.900 0.225 0.000 1.141 33 G CA 1.487 46.718 45.100 0.219 0.000 0.763 33 G HN 0.230 nan 8.290 nan 0.000 0.554 34 V N 0.720 120.795 119.914 0.268 0.000 2.379 34 V HA -0.127 3.993 4.120 0.000 0.000 0.245 34 V C 3.008 179.197 176.094 0.158 0.000 1.044 34 V CA 2.150 64.647 62.300 0.328 0.000 1.036 34 V CB -1.153 30.837 31.823 0.279 0.000 0.664 34 V HN 0.337 nan 8.190 nan 0.000 0.453 35 T N 0.643 115.273 114.554 0.127 0.000 2.833 35 T HA -0.045 4.305 4.350 0.000 0.000 0.269 35 T C 1.787 176.456 174.700 -0.051 0.000 1.054 35 T CA 1.463 63.585 62.100 0.038 0.000 1.135 35 T CB -0.181 68.695 68.868 0.012 0.000 0.869 35 T HN 0.319 nan 8.240 nan 0.000 0.466 36 L N -0.039 121.146 121.223 -0.064 0.000 2.286 36 L HA 0.249 4.589 4.340 0.000 0.000 0.203 36 L C 3.046 179.772 176.870 -0.239 0.000 1.068 36 L CA 0.794 55.560 54.840 -0.123 0.000 0.811 36 L CB -0.933 41.078 42.059 -0.080 0.000 0.989 36 L HN 0.296 nan 8.230 nan 0.000 0.467 37 G N 0.363 108.939 108.800 -0.374 0.000 2.446 37 G HA2 -0.332 3.628 3.960 0.000 0.000 0.217 37 G HA3 -0.332 3.628 3.960 0.000 0.000 0.217 37 G C 1.337 175.480 174.900 -1.262 0.000 1.168 37 G CA 1.001 45.528 45.100 -0.955 0.000 0.771 37 G HN 0.363 nan 8.290 nan 0.000 0.551 38 N N 1.172 119.326 118.700 -0.910 0.000 2.084 38 N HA -0.072 4.668 4.740 0.000 0.000 0.190 38 N C -0.238 175.162 175.510 -0.183 0.000 1.030 38 N CA 1.394 54.236 53.050 -0.346 0.000 0.849 38 N CB -0.467 38.054 38.487 0.057 0.000 1.012 38 N HN 0.161 nan 8.380 nan 0.000 0.423 39 P HA -0.097 nan 4.420 nan 0.000 0.214 39 P C 1.682 178.928 177.300 -0.090 0.000 1.163 39 P CA 1.115 64.162 63.100 -0.087 0.000 0.883 39 P CB -0.153 31.499 31.700 -0.079 0.000 0.788 40 L N -0.570 120.573 121.223 -0.135 0.000 2.081 40 L HA -0.223 4.117 4.340 0.000 0.000 0.212 40 L C 2.870 179.701 176.870 -0.065 0.000 1.080 40 L CA 1.687 56.464 54.840 -0.105 0.000 0.754 40 L CB -0.934 41.044 42.059 -0.135 0.000 0.893 40 L HN -0.018 nan 8.230 nan 0.000 0.433 41 R N 0.891 121.335 120.500 -0.093 0.000 2.073 41 R HA -0.164 4.176 4.340 0.000 0.000 0.234 41 R C 2.334 178.665 176.300 0.051 0.000 1.134 41 R CA 1.513 57.622 56.100 0.016 0.000 0.952 41 R CB -0.340 30.003 30.300 0.071 0.000 0.850 41 R HN 0.291 nan 8.270 nan 0.000 0.433 42 R N 0.105 120.624 120.500 0.031 0.000 2.152 42 R HA -0.053 4.287 4.340 0.000 0.000 0.232 42 R C 2.210 178.534 176.300 0.040 0.000 1.117 42 R CA 1.079 57.205 56.100 0.043 0.000 0.981 42 R CB -0.119 30.197 30.300 0.027 0.000 0.870 42 R HN 0.329 nan 8.270 nan 0.000 0.451 43 I N 0.713 121.298 120.570 0.025 0.000 2.296 43 I HA -0.165 4.005 4.170 0.000 0.000 0.242 43 I C 2.299 178.443 176.117 0.044 0.000 1.087 43 I CA 1.076 62.395 61.300 0.031 0.000 1.393 43 I CB -1.042 36.966 38.000 0.014 0.000 1.093 43 I HN 0.130 nan 8.210 nan 0.000 0.421 44 L N 0.097 121.346 121.223 0.044 0.000 2.189 44 L HA -0.225 4.115 4.340 0.000 0.000 0.214 44 L C 2.507 179.430 176.870 0.089 0.000 1.097 44 L CA 1.185 56.064 54.840 0.064 0.000 0.764 44 L CB -0.351 41.756 42.059 0.080 0.000 0.900 44 L HN 0.266 nan 8.230 nan 0.000 0.436 45 L N -2.199 119.080 121.223 0.093 0.000 2.316 45 L HA -0.037 4.303 4.340 0.000 0.000 0.207 45 L C 2.447 179.384 176.870 0.110 0.000 1.070 45 L CA 0.700 55.606 54.840 0.110 0.000 0.820 45 L CB 0.305 42.431 42.059 0.111 0.000 0.992 45 L HN 0.141 nan 8.230 nan 0.000 0.466 46 S N -1.684 114.072 115.700 0.093 0.000 2.499 46 S HA -0.007 4.463 4.470 0.000 0.000 0.225 46 S C 1.915 176.562 174.600 0.078 0.000 1.050 46 S CA 0.816 59.073 58.200 0.095 0.000 0.928 46 S CB 0.276 63.525 63.200 0.081 0.000 0.803 46 S HN 0.341 nan 8.310 nan 0.000 0.506 47 S N 1.398 117.136 115.700 0.063 0.000 2.421 47 S HA 0.322 4.792 4.470 0.000 0.000 0.224 47 S C 0.665 175.280 174.600 0.026 0.000 1.035 47 S CA -0.025 58.202 58.200 0.046 0.000 0.953 47 S CB -0.266 62.965 63.200 0.052 0.000 0.810 47 S HN 0.476 nan 8.310 nan 0.000 0.497 48 I N 4.138 124.727 120.570 0.032 0.000 2.741 48 I HA 0.045 4.215 4.170 0.000 0.000 0.288 48 I C -2.491 173.629 176.117 0.005 0.000 1.192 48 I CA -1.532 59.778 61.300 0.016 0.000 1.426 48 I CB -0.033 37.987 38.000 0.033 0.000 1.367 48 I HN 0.034 nan 8.210 nan 0.000 0.563 49 P HA 0.286 nan 4.420 nan 0.000 0.274 49 P C 0.047 177.312 177.300 -0.059 0.000 1.231 49 P CA -0.119 62.931 63.100 -0.084 0.000 0.790 49 P CB 1.118 32.755 31.700 -0.105 0.000 0.951 50 G N 0.100 108.857 108.800 -0.071 0.000 2.772 50 G HA2 0.706 4.666 3.960 0.000 0.000 0.284 50 G HA3 0.706 4.666 3.960 0.000 0.000 0.284 50 G C -1.591 173.322 174.900 0.022 0.000 1.217 50 G CA -0.548 44.555 45.100 0.005 0.000 0.831 50 G HN 0.625 nan 8.290 nan 0.000 0.523 51 T N -2.927 111.694 114.554 0.111 0.000 3.293 51 T HA 0.791 5.141 4.350 0.000 0.000 0.320 51 T C -0.656 174.079 174.700 0.059 0.000 0.995 51 T CA 0.215 62.366 62.100 0.085 0.000 1.041 51 T CB 1.135 69.826 68.868 -0.294 0.000 1.058 51 T HN 1.987 nan 8.240 nan 0.000 0.453 52 A N 2.513 125.324 122.820 -0.015 0.000 2.498 52 A HA 0.810 5.130 4.320 0.000 0.000 0.298 52 A C -0.330 177.146 177.584 -0.180 0.000 1.075 52 A CA -0.964 50.933 52.037 -0.234 0.000 0.714 52 A CB 1.729 20.371 19.000 -0.596 0.000 1.299 52 A HN 0.994 nan 8.150 nan 0.000 0.407 53 V N 2.258 122.088 119.914 -0.140 0.000 2.458 53 V HA 0.100 4.220 4.120 0.000 0.000 0.287 53 V C 1.154 177.188 176.094 -0.100 0.000 1.009 53 V CA 1.268 63.519 62.300 -0.082 0.000 1.091 53 V CB 0.234 32.027 31.823 -0.049 0.000 0.960 53 V HN 1.013 nan 8.190 nan 0.000 0.476 54 T N 2.306 116.836 114.554 -0.041 0.000 3.037 54 T HA 0.122 4.472 4.350 0.000 0.000 0.252 54 T C 0.663 175.450 174.700 0.146 0.000 1.073 54 T CA 0.656 62.760 62.100 0.007 0.000 1.091 54 T CB 0.325 69.203 68.868 0.016 0.000 0.935 54 T HN 0.590 nan 8.240 nan 0.000 0.488 55 S N -0.261 115.493 115.700 0.090 0.000 2.587 55 S HA 0.628 5.098 4.470 0.000 0.000 0.269 55 S C -1.997 172.654 174.600 0.085 0.000 1.154 55 S CA -0.670 57.587 58.200 0.096 0.000 0.824 55 S CB 1.534 64.789 63.200 0.092 0.000 1.118 55 S HN 0.013 nan 8.310 nan 0.000 0.462 56 V N 2.629 122.609 119.914 0.109 0.000 3.049 56 V HA 0.628 4.748 4.120 0.000 0.000 0.309 56 V C -1.840 174.385 176.094 0.218 0.000 1.148 56 V CA -0.704 61.678 62.300 0.136 0.000 0.990 56 V CB 2.012 33.901 31.823 0.110 0.000 1.039 56 V HN 0.873 nan 8.190 nan 0.000 0.430 57 Y N 3.801 124.128 120.300 0.044 0.000 2.373 57 Y HA 0.596 5.146 4.550 0.000 0.000 0.327 57 Y C -0.734 175.188 175.900 0.036 0.000 1.036 57 Y CA -1.101 57.021 58.100 0.036 0.000 1.265 57 Y CB 0.883 39.362 38.460 0.030 0.000 1.108 57 Y HN 0.488 nan 8.280 nan 0.000 0.471 58 I N 5.043 125.481 120.570 -0.221 0.000 2.529 58 I HA 0.088 4.258 4.170 0.000 0.000 0.284 58 I C 1.487 177.246 176.117 -0.596 0.000 1.082 58 I CA 0.231 61.362 61.300 -0.283 0.000 1.406 58 I CB 1.412 39.321 38.000 -0.152 0.000 1.405 58 I HN 0.710 nan 8.210 nan 0.000 0.548 59 E N 3.522 123.452 120.200 -0.450 0.000 2.051 59 E HA -0.214 4.136 4.350 0.000 0.000 0.192 59 E C 1.047 177.449 176.600 -0.330 0.000 0.991 59 E CA 1.754 57.872 56.400 -0.471 0.000 0.799 59 E CB 0.265 29.845 29.700 -0.200 0.000 0.748 59 E HN 0.727 nan 8.360 nan 0.000 0.449 60 D N -0.825 119.449 120.400 -0.209 0.000 2.348 60 D HA -0.010 4.630 4.640 0.000 0.000 0.211 60 D C 0.651 176.860 176.300 -0.151 0.000 0.998 60 D CA -0.035 53.879 54.000 -0.143 0.000 0.873 60 D CB 0.055 40.798 40.800 -0.094 0.000 0.925 60 D HN -0.136 nan 8.370 nan 0.000 0.524 61 V N 1.231 121.035 119.914 -0.185 0.000 2.546 61 V HA 0.158 4.278 4.120 0.000 0.000 0.284 61 V C 1.096 177.093 176.094 -0.161 0.000 1.050 61 V CA -0.437 61.769 62.300 -0.157 0.000 0.981 61 V CB 1.500 33.256 31.823 -0.112 0.000 0.990 61 V HN 0.058 nan 8.190 nan 0.000 0.474 62 L N 3.377 124.465 121.223 -0.226 0.000 2.362 62 L HA 0.373 4.713 4.340 0.000 0.000 0.204 62 L C 0.792 177.588 176.870 -0.124 0.000 1.060 62 L CA 0.532 55.231 54.840 -0.235 0.000 0.827 62 L CB -0.431 41.352 42.059 -0.460 0.000 1.027 62 L HN 0.617 nan 8.230 nan 0.000 0.474 63 H N -0.479 118.620 119.070 0.048 0.000 2.754 63 H HA 0.292 4.848 4.556 0.000 0.000 0.352 63 H C 0.131 175.518 175.328 0.099 0.000 1.213 63 H CA -0.765 55.317 56.048 0.056 0.000 1.244 63 H CB 1.436 31.216 29.762 0.031 0.000 1.843 63 H HN 0.006 nan 8.280 nan 0.000 0.587 64 E N 0.672 121.038 120.200 0.277 0.000 2.274 64 E HA -0.042 4.308 4.350 0.000 0.000 0.194 64 E C 0.094 176.945 176.600 0.417 0.000 0.996 64 E CA 0.501 57.075 56.400 0.290 0.000 0.840 64 E CB 0.132 30.012 29.700 0.299 0.000 0.772 64 E HN 0.483 nan 8.360 nan 0.000 0.491 65 F N 1.248 121.251 119.950 0.089 0.000 2.713 65 F HA 0.163 4.690 4.527 0.000 0.000 0.294 65 F C 0.291 176.126 175.800 0.058 0.000 1.152 65 F CA -1.012 57.025 58.000 0.062 0.000 1.385 65 F CB 0.617 39.650 39.000 0.055 0.000 0.981 65 F HN -0.095 nan 8.300 nan 0.000 0.514 66 S N -0.906 114.911 115.700 0.194 0.000 2.713 66 S HA 0.441 4.911 4.470 0.000 0.000 0.283 66 S C -0.055 174.567 174.600 0.038 0.000 1.161 66 S CA -0.719 57.539 58.200 0.097 0.000 0.999 66 S CB 2.017 65.238 63.200 0.036 0.000 1.039 66 S HN 0.089 nan 8.310 nan 0.000 0.548 67 T N 0.637 115.200 114.554 0.015 0.000 2.848 67 T HA 0.593 4.943 4.350 0.000 0.000 0.285 67 T C -0.926 173.764 174.700 -0.017 0.000 0.995 67 T CA -0.703 61.393 62.100 -0.007 0.000 0.970 67 T CB 0.047 68.909 68.868 -0.009 0.000 0.976 67 T HN 0.491 nan 8.240 nan 0.000 0.441 68 I N 6.852 127.407 120.570 -0.025 0.000 2.315 68 I HA 0.336 4.506 4.170 0.000 0.000 0.291 68 I C -2.028 174.072 176.117 -0.028 0.000 1.006 68 I CA -2.451 58.830 61.300 -0.031 0.000 1.265 68 I CB 1.736 39.713 38.000 -0.037 0.000 1.387 68 I HN 0.462 nan 8.210 nan 0.000 0.475 69 P HA 0.054 nan 4.420 nan 0.000 0.268 69 P C 0.868 178.154 177.300 -0.024 0.000 1.208 69 P CA 0.534 63.620 63.100 -0.022 0.000 0.777 69 P CB 0.624 32.312 31.700 -0.020 0.000 0.875 70 G N 0.357 109.144 108.800 -0.021 0.000 2.189 70 G HA2 -0.226 3.734 3.960 0.000 0.000 0.267 70 G HA3 -0.226 3.734 3.960 0.000 0.000 0.267 70 G C -0.027 174.858 174.900 -0.025 0.000 0.975 70 G CA 0.187 45.275 45.100 -0.021 0.000 0.644 70 G HN 0.523 nan 8.290 nan 0.000 0.537 71 V N 2.190 122.087 119.914 -0.029 0.000 2.350 71 V HA 0.393 4.513 4.120 0.000 0.000 0.285 71 V C 1.462 177.532 176.094 -0.040 0.000 1.014 71 V CA -0.145 62.133 62.300 -0.036 0.000 0.831 71 V CB 1.505 33.305 31.823 -0.038 0.000 1.000 71 V HN 0.336 nan 8.190 nan 0.000 0.433 72 K N 4.359 124.732 120.400 -0.046 0.000 2.000 72 K HA -0.151 4.169 4.320 0.000 0.000 0.218 72 K C 0.835 177.402 176.600 -0.055 0.000 1.053 72 K CA 1.660 57.918 56.287 -0.049 0.000 0.946 72 K CB 0.050 32.516 32.500 -0.057 0.000 0.723 72 K HN 0.813 nan 8.250 nan 0.000 0.446 73 E N 1.841 121.998 120.200 -0.070 0.000 2.436 73 E HA -0.058 4.292 4.350 0.000 0.000 0.262 73 E C -0.433 176.135 176.600 -0.054 0.000 1.063 73 E CA 0.069 56.427 56.400 -0.070 0.000 0.944 73 E CB 0.185 29.833 29.700 -0.086 0.000 0.950 73 E HN 0.294 nan 8.360 nan 0.000 0.444 74 D N 0.176 120.544 120.400 -0.054 0.000 2.229 74 D HA 0.110 4.750 4.640 0.000 0.000 0.249 74 D C 1.025 177.302 176.300 -0.038 0.000 1.027 74 D CA -0.655 53.316 54.000 -0.048 0.000 0.923 74 D CB 1.454 42.213 40.800 -0.069 0.000 1.174 74 D HN 0.109 nan 8.370 nan 0.000 0.443 75 V N 2.461 122.364 119.914 -0.018 0.000 2.313 75 V HA -0.281 3.839 4.120 0.000 0.000 0.253 75 V C 2.189 178.285 176.094 0.004 0.000 1.070 75 V CA 1.805 64.108 62.300 0.005 0.000 1.057 75 V CB -0.563 31.283 31.823 0.037 0.000 0.653 75 V HN 0.589 nan 8.190 nan 0.000 0.450 76 V N 0.126 120.023 119.914 -0.029 0.000 2.295 76 V HA -0.245 3.875 4.120 0.000 0.000 0.246 76 V C 2.568 178.638 176.094 -0.040 0.000 1.049 76 V CA 2.201 64.471 62.300 -0.050 0.000 1.024 76 V CB -0.751 30.967 31.823 -0.175 0.000 0.648 76 V HN 0.674 nan 8.190 nan 0.000 0.447 77 E N 0.881 121.049 120.200 -0.053 0.000 2.110 77 E HA -0.185 4.165 4.350 0.000 0.000 0.193 77 E C 1.894 178.480 176.600 -0.022 0.000 0.988 77 E CA 1.635 58.010 56.400 -0.043 0.000 0.804 77 E CB -0.460 29.206 29.700 -0.056 0.000 0.745 77 E HN 0.600 nan 8.360 nan 0.000 0.458 78 I N 1.312 121.873 120.570 -0.016 0.000 2.133 78 I HA -0.224 3.946 4.170 0.000 0.000 0.238 78 I C 2.602 178.737 176.117 0.029 0.000 1.074 78 I CA 1.512 62.815 61.300 0.005 0.000 1.342 78 I CB -0.620 37.384 38.000 0.006 0.000 1.053 78 I HN 0.228 nan 8.210 nan 0.000 0.404 79 I N -0.866 119.723 120.570 0.032 0.000 2.423 79 I HA -0.273 3.897 4.170 0.000 0.000 0.254 79 I C 2.446 178.583 176.117 0.034 0.000 1.151 79 I CA 1.444 62.770 61.300 0.044 0.000 1.421 79 I CB -0.435 37.597 38.000 0.053 0.000 1.079 79 I HN 0.167 nan 8.210 nan 0.000 0.431 80 L N 1.778 123.015 121.223 0.023 0.000 2.005 80 L HA -0.156 4.184 4.340 0.000 0.000 0.207 80 L C 2.292 179.177 176.870 0.024 0.000 1.072 80 L CA 2.031 56.883 54.840 0.019 0.000 0.744 80 L CB -1.138 40.925 42.059 0.006 0.000 0.895 80 L HN 0.314 nan 8.230 nan 0.000 0.433 81 N N -1.330 117.386 118.700 0.027 0.000 2.364 81 N HA -0.173 4.567 4.740 0.000 0.000 0.183 81 N C 1.780 177.325 175.510 0.059 0.000 1.022 81 N CA 0.564 53.639 53.050 0.042 0.000 0.883 81 N CB -0.026 38.486 38.487 0.041 0.000 0.965 81 N HN 0.276 nan 8.380 nan 0.000 0.438 82 L N 0.695 121.952 121.223 0.057 0.000 2.156 82 L HA -0.084 4.256 4.340 0.000 0.000 0.208 82 L C 2.057 178.939 176.870 0.019 0.000 1.095 82 L CA 0.896 55.772 54.840 0.059 0.000 0.770 82 L CB -0.135 41.960 42.059 0.060 0.000 0.914 82 L HN 0.070 nan 8.230 nan 0.000 0.439 83 K N -0.103 120.300 120.400 0.005 0.000 2.211 83 K HA -0.235 4.085 4.320 0.000 0.000 0.204 83 K C 1.882 178.474 176.600 -0.013 0.000 1.047 83 K CA 1.249 57.520 56.287 -0.026 0.000 0.935 83 K CB -0.059 32.428 32.500 -0.022 0.000 0.728 83 K HN 0.152 nan 8.250 nan 0.000 0.452 84 E N 0.871 121.080 120.200 0.016 0.000 2.274 84 E HA -0.054 4.296 4.350 0.000 0.000 0.194 84 E C -0.062 176.559 176.600 0.035 0.000 0.996 84 E CA 0.053 56.470 56.400 0.028 0.000 0.840 84 E CB 0.103 29.828 29.700 0.041 0.000 0.772 84 E HN 0.025 nan 8.360 nan 0.000 0.491 85 L N 0.974 122.219 121.223 0.036 0.000 2.477 85 L HA 0.104 4.444 4.340 0.000 0.000 0.272 85 L C -0.605 176.276 176.870 0.017 0.000 1.157 85 L CA 0.178 55.043 54.840 0.041 0.000 0.889 85 L CB 1.024 43.102 42.059 0.031 0.000 1.158 85 L HN -0.131 nan 8.230 nan 0.000 0.473 86 V N 7.646 127.578 119.914 0.031 0.000 2.334 86 V HA 0.581 4.701 4.120 0.000 0.000 0.281 86 V C -0.355 175.757 176.094 0.029 0.000 1.016 86 V CA -0.280 62.033 62.300 0.022 0.000 0.832 86 V CB 1.494 33.334 31.823 0.029 0.000 0.999 86 V HN 0.719 nan 8.190 nan 0.000 0.439 87 V N 4.408 124.339 119.914 0.027 0.000 2.850 87 V HA 0.751 4.871 4.120 0.000 0.000 0.315 87 V C -0.192 175.912 176.094 0.017 0.000 1.064 87 V CA -1.012 61.328 62.300 0.068 0.000 0.979 87 V CB 1.769 33.686 31.823 0.156 0.000 1.039 87 V HN 0.937 nan 8.190 nan 0.000 0.452 88 R N 2.190 122.735 120.500 0.075 0.000 2.507 88 R HA 0.546 4.886 4.340 0.000 0.000 0.298 88 R C -1.672 174.714 176.300 0.144 0.000 1.087 88 R CA -0.458 55.636 56.100 -0.010 0.000 0.917 88 R CB 1.086 31.389 30.300 0.006 0.000 1.173 88 R HN 0.745 nan 8.270 nan 0.000 0.472 89 F N 2.935 122.890 119.950 0.009 0.000 2.380 89 F HA 0.316 4.843 4.527 0.000 0.000 0.321 89 F C 1.077 176.879 175.800 0.003 0.000 1.103 89 F CA -1.421 56.581 58.000 0.004 0.000 1.067 89 F CB 0.318 39.318 39.000 -0.000 0.000 1.265 89 F HN 0.345 nan 8.300 nan 0.000 0.517 90 L N 1.124 122.475 121.223 0.213 0.000 2.463 90 L HA 0.305 4.645 4.340 0.000 0.000 0.219 90 L C -0.383 176.541 176.870 0.090 0.000 1.088 90 L CA 0.657 55.561 54.840 0.107 0.000 0.849 90 L CB -0.670 41.435 42.059 0.077 0.000 1.012 90 L HN 0.874 nan 8.230 nan 0.000 0.468 91 N N -3.965 114.806 118.700 0.118 0.000 2.484 91 N HA 0.376 5.116 4.740 0.000 0.000 0.269 91 N C -2.524 173.042 175.510 0.094 0.000 1.237 91 N CA -1.521 51.576 53.050 0.077 0.000 0.838 91 N CB 0.687 39.201 38.487 0.045 0.000 1.593 91 N HN -0.390 nan 8.380 nan 0.000 0.485 92 P HA -0.195 nan 4.420 nan 0.000 0.218 92 P C 0.873 178.201 177.300 0.046 0.000 1.150 92 P CA 1.560 64.691 63.100 0.052 0.000 0.841 92 P CB 0.166 31.879 31.700 0.022 0.000 0.784 93 S N -1.293 114.425 115.700 0.030 0.000 2.420 93 S HA -0.129 4.341 4.470 0.000 0.000 0.237 93 S C 0.776 175.372 174.600 -0.006 0.000 1.023 93 S CA 0.876 59.081 58.200 0.008 0.000 0.991 93 S CB -0.712 62.489 63.200 0.001 0.000 0.792 93 S HN 0.065 nan 8.310 nan 0.000 0.488 94 L N 1.866 123.093 121.223 0.007 0.000 2.352 94 L HA 0.321 4.661 4.340 0.000 0.000 0.272 94 L C 0.895 177.771 176.870 0.009 0.000 1.109 94 L CA 0.005 54.797 54.840 -0.081 0.000 0.952 94 L CB 1.006 42.940 42.059 -0.209 0.000 1.314 94 L HN -0.024 nan 8.230 nan 0.000 0.427 95 Q N 0.077 119.876 119.800 -0.001 0.000 2.134 95 Q HA 0.084 4.424 4.340 0.000 0.000 0.195 95 Q C 0.755 176.790 176.000 0.058 0.000 0.958 95 Q CA 0.844 56.685 55.803 0.065 0.000 0.840 95 Q CB 0.492 29.245 28.738 0.026 0.000 0.918 95 Q HN 0.502 nan 8.270 nan 0.000 0.467 96 T N 0.020 114.547 114.554 -0.045 0.000 2.965 96 T HA 0.568 4.918 4.350 0.000 0.000 0.306 96 T C -1.465 173.142 174.700 -0.155 0.000 0.991 96 T CA -0.652 61.415 62.100 -0.055 0.000 1.001 96 T CB 0.653 69.517 68.868 -0.007 0.000 0.984 96 T HN -0.118 nan 8.240 nan 0.000 0.446 97 V N 5.197 124.959 119.914 -0.253 0.000 2.495 97 V HA 0.523 4.643 4.120 0.000 0.000 0.298 97 V C 0.413 176.414 176.094 -0.155 0.000 1.031 97 V CA -0.736 61.405 62.300 -0.265 0.000 0.871 97 V CB 2.064 33.603 31.823 -0.474 0.000 0.988 97 V HN 0.983 nan 8.190 nan 0.000 0.432 98 T N 6.423 120.915 114.554 -0.103 0.000 2.738 98 T HA 0.519 4.869 4.350 0.000 0.000 0.298 98 T C -0.286 174.378 174.700 -0.059 0.000 0.962 98 T CA -0.292 61.771 62.100 -0.061 0.000 0.972 98 T CB 0.556 69.409 68.868 -0.026 0.000 0.928 98 T HN 0.233 nan 8.240 nan 0.000 0.474 99 L N 4.561 125.730 121.223 -0.090 0.000 2.331 99 L HA 0.417 4.757 4.340 0.000 0.000 0.278 99 L C -0.058 176.839 176.870 0.045 0.000 1.106 99 L CA 0.125 54.907 54.840 -0.097 0.000 0.824 99 L CB 0.352 42.191 42.059 -0.366 0.000 1.142 99 L HN 0.473 nan 8.230 nan 0.000 0.443 100 L N 5.208 126.514 121.223 0.139 0.000 2.329 100 L HA 0.756 5.096 4.340 0.000 0.000 0.279 100 L C -0.584 176.456 176.870 0.283 0.000 1.014 100 L CA -0.637 54.316 54.840 0.188 0.000 0.814 100 L CB 1.816 43.942 42.059 0.111 0.000 1.257 100 L HN 0.478 nan 8.230 nan 0.000 0.424 101 L N 2.987 124.355 121.223 0.241 0.000 2.505 101 L HA 0.583 4.923 4.340 0.000 0.000 0.259 101 L C -1.536 175.356 176.870 0.037 0.000 0.952 101 L CA -0.444 54.462 54.840 0.112 0.000 0.840 101 L CB 2.385 44.413 42.059 -0.051 0.000 1.358 101 L HN 0.686 nan 8.230 nan 0.000 0.409 102 K N 3.957 124.351 120.400 -0.010 0.000 2.581 102 K HA 0.829 5.149 4.320 0.000 0.000 0.249 102 K C -1.895 174.682 176.600 -0.038 0.000 0.966 102 K CA -0.297 55.980 56.287 -0.017 0.000 0.811 102 K CB 2.024 34.526 32.500 0.004 0.000 1.223 102 K HN 0.724 nan 8.250 nan 0.000 0.438 103 A N 3.702 126.494 122.820 -0.047 0.000 2.435 103 A HA 0.728 5.048 4.320 0.000 0.000 0.304 103 A C -1.447 176.117 177.584 -0.034 0.000 1.064 103 A CA -0.692 51.317 52.037 -0.047 0.000 0.727 103 A CB 1.488 20.448 19.000 -0.067 0.000 1.284 103 A HN 0.730 nan 8.150 nan 0.000 0.415 104 E N -0.065 120.118 120.200 -0.027 0.000 2.392 104 E HA 0.712 5.062 4.350 0.000 0.000 0.269 104 E C 0.355 176.943 176.600 -0.019 0.000 0.924 104 E CA 0.199 56.586 56.400 -0.022 0.000 0.784 104 E CB 1.902 31.591 29.700 -0.018 0.000 1.292 104 E HN 1.925 nan 8.360 nan 0.000 0.447 105 G N 1.153 109.943 108.800 -0.017 0.000 2.642 105 G HA2 -0.200 3.760 3.960 0.000 0.000 0.231 105 G HA3 -0.200 3.760 3.960 0.000 0.000 0.231 105 G C -2.198 172.695 174.900 -0.012 0.000 1.338 105 G CA -0.708 44.384 45.100 -0.013 0.000 0.883 105 G HN 0.497 nan 8.290 nan 0.000 0.570 106 P HA 0.208 nan 4.420 nan 0.000 0.277 106 P C -0.031 177.267 177.300 -0.003 0.000 1.617 106 P CA 0.863 63.959 63.100 -0.005 0.000 0.829 106 P CB -0.099 31.598 31.700 -0.005 0.000 1.774 107 K N 0.705 121.102 120.400 -0.005 0.000 2.318 107 K HA 0.296 4.616 4.320 0.000 0.000 0.249 107 K C -0.639 175.967 176.600 0.010 0.000 0.942 107 K CA -0.700 55.585 56.287 -0.003 0.000 0.808 107 K CB 1.737 34.229 32.500 -0.015 0.000 1.189 107 K HN -0.062 nan 8.250 nan 0.000 0.428 108 E N 1.644 121.858 120.200 0.024 0.000 2.289 108 E HA 0.144 4.494 4.350 0.000 0.000 0.278 108 E C -0.785 175.843 176.600 0.046 0.000 1.032 108 E CA -0.590 55.860 56.400 0.083 0.000 0.854 108 E CB 1.594 31.338 29.700 0.073 0.000 1.046 108 E HN 0.229 nan 8.360 nan 0.000 0.409 109 V N 4.915 124.872 119.914 0.073 0.000 2.348 109 V HA 0.165 4.285 4.120 0.000 0.000 0.270 109 V C 0.214 176.319 176.094 0.017 0.000 1.037 109 V CA -0.436 61.856 62.300 -0.014 0.000 0.872 109 V CB 0.347 32.133 31.823 -0.061 0.000 1.002 109 V HN 0.555 nan 8.190 nan 0.000 0.464 110 K N 2.911 123.275 120.400 -0.059 0.000 2.168 110 K HA 0.691 5.011 4.320 0.000 0.000 0.239 110 K C 1.188 177.721 176.600 -0.112 0.000 0.999 110 K CA -0.344 55.918 56.287 -0.042 0.000 0.900 110 K CB 1.597 34.062 32.500 -0.058 0.000 1.111 110 K HN 0.530 nan 8.250 nan 0.000 0.452 111 A N 1.144 123.984 122.820 0.033 0.000 2.119 111 A HA -0.121 4.199 4.320 0.000 0.000 0.217 111 A C 1.815 179.527 177.584 0.213 0.000 1.153 111 A CA 1.007 53.176 52.037 0.220 0.000 0.692 111 A CB -0.474 18.742 19.000 0.359 0.000 0.799 111 A HN 0.728 nan 8.150 nan 0.000 0.458 112 R N -0.190 120.350 120.500 0.067 0.000 2.299 112 R HA -0.026 4.314 4.340 0.000 0.000 0.197 112 R C -0.161 176.145 176.300 0.009 0.000 0.971 112 R CA 1.365 57.509 56.100 0.073 0.000 1.030 112 R CB -0.549 29.774 30.300 0.038 0.000 0.932 112 R HN 0.294 nan 8.270 nan 0.000 0.477 113 D N 0.564 120.883 120.400 -0.135 0.000 2.347 113 D HA 0.026 4.666 4.640 0.000 0.000 0.215 113 D C -0.318 175.868 176.300 -0.191 0.000 0.976 113 D CA 0.481 54.367 54.000 -0.189 0.000 0.884 113 D CB -0.098 40.541 40.800 -0.269 0.000 0.915 113 D HN 0.146 nan 8.370 nan 0.000 0.526 114 F N 1.099 121.064 119.950 0.025 0.000 2.495 114 F HA 0.111 4.638 4.527 -0.000 0.000 0.365 114 F C 0.696 176.508 175.800 0.020 0.000 1.090 114 F CA -1.337 56.678 58.000 0.025 0.000 1.235 114 F CB 0.382 39.400 39.000 0.030 0.000 1.119 114 F HN -0.134 nan 8.300 nan 0.000 0.562 115 L N 6.234 127.575 121.223 0.196 0.000 2.584 115 L HA 0.287 4.627 4.340 0.000 0.000 0.272 115 L C -2.512 174.424 176.870 0.111 0.000 1.195 115 L CA -1.457 53.453 54.840 0.116 0.000 0.920 115 L CB -0.619 41.490 42.059 0.084 0.000 1.173 115 L HN 0.274 nan 8.230 nan 0.000 0.489 116 P HA 0.113 nan 4.420 nan 0.000 0.265 116 P C -0.971 176.354 177.300 0.042 0.000 1.187 116 P CA -0.082 63.058 63.100 0.066 0.000 0.766 116 P CB 0.712 32.444 31.700 0.054 0.000 0.820 117 V N 2.654 122.584 119.914 0.028 0.000 2.513 117 V HA 0.372 4.492 4.120 0.000 0.000 0.299 117 V C 1.286 177.382 176.094 0.003 0.000 1.035 117 V CA -0.072 62.228 62.300 0.001 0.000 0.889 117 V CB 1.122 32.925 31.823 -0.033 0.000 0.988 117 V HN 0.722 nan 8.190 nan 0.000 0.440 118 A N 3.870 126.689 122.820 -0.002 0.000 1.873 118 A HA -0.253 4.067 4.320 0.000 0.000 0.219 118 A C 1.410 178.999 177.584 0.008 0.000 1.269 118 A CA 2.764 54.803 52.037 0.003 0.000 0.671 118 A CB -0.694 18.303 19.000 -0.004 0.000 0.842 118 A HN 0.978 nan 8.150 nan 0.000 0.460 119 D N -1.786 118.614 120.400 -0.001 0.000 2.339 119 D HA 0.330 4.970 4.640 0.000 0.000 0.217 119 D C -0.014 176.316 176.300 0.050 0.000 1.050 119 D CA 0.023 54.035 54.000 0.020 0.000 0.856 119 D CB 0.182 40.989 40.800 0.011 0.000 0.922 119 D HN 0.188 nan 8.370 nan 0.000 0.518 120 V N 1.164 121.098 119.914 0.032 0.000 2.547 120 V HA 0.380 4.500 4.120 0.000 0.000 0.299 120 V C -0.101 176.048 176.094 0.092 0.000 1.040 120 V CA -0.958 61.395 62.300 0.088 0.000 0.913 120 V CB 1.881 33.706 31.823 0.002 0.000 0.992 120 V HN 0.192 nan 8.190 nan 0.000 0.449 121 E N 4.270 124.546 120.200 0.126 0.000 2.266 121 E HA 0.685 5.035 4.350 0.000 0.000 0.268 121 E C -1.459 175.198 176.600 0.096 0.000 0.879 121 E CA -0.910 55.547 56.400 0.094 0.000 0.762 121 E CB 2.377 32.123 29.700 0.078 0.000 1.199 121 E HN 0.565 nan 8.360 nan 0.000 0.422 122 I N 2.779 123.400 120.570 0.086 0.000 2.359 122 I HA 0.191 4.361 4.170 0.000 0.000 0.284 122 I C 1.038 177.202 176.117 0.078 0.000 1.018 122 I CA -0.811 60.541 61.300 0.087 0.000 1.173 122 I CB 1.021 39.091 38.000 0.117 0.000 1.326 122 I HN 0.633 nan 8.210 nan 0.000 0.462 123 M N 1.599 121.238 119.600 0.066 0.000 2.561 123 M HA 0.210 4.690 4.480 0.000 0.000 0.238 123 M C 0.275 176.611 176.300 0.060 0.000 1.131 123 M CA 0.807 56.141 55.300 0.057 0.000 1.046 123 M CB -0.274 32.354 32.600 0.047 0.000 1.532 123 M HN 0.497 nan 8.290 nan 0.000 0.497 124 N N 1.852 120.596 118.700 0.072 0.000 2.806 124 N HA 0.295 5.035 4.740 0.000 0.000 0.315 124 N C -2.294 173.275 175.510 0.098 0.000 1.738 124 N CA -1.734 51.363 53.050 0.077 0.000 0.993 124 N CB 0.591 39.125 38.487 0.078 0.000 1.324 124 N HN 0.004 nan 8.380 nan 0.000 0.493 125 P HA -0.065 nan 4.420 nan 0.000 0.210 125 P C 0.522 177.858 177.300 0.061 0.000 1.189 125 P CA 1.231 64.381 63.100 0.083 0.000 0.920 125 P CB 0.273 32.007 31.700 0.057 0.000 0.782 126 D N -0.807 119.612 120.400 0.032 0.000 2.389 126 D HA -0.075 4.565 4.640 0.000 0.000 0.221 126 D C 0.794 177.100 176.300 0.009 0.000 0.974 126 D CA 0.314 54.312 54.000 -0.004 0.000 0.923 126 D CB -0.819 39.972 40.800 -0.016 0.000 0.892 126 D HN 0.103 nan 8.370 nan 0.000 0.518 127 L N 1.913 123.172 121.223 0.061 0.000 2.615 127 L HA -0.105 4.236 4.340 0.000 0.000 0.284 127 L C 0.200 177.148 176.870 0.130 0.000 1.237 127 L CA 0.497 55.395 54.840 0.096 0.000 0.905 127 L CB 0.183 42.316 42.059 0.122 0.000 1.149 127 L HN 0.002 nan 8.230 nan 0.000 0.499 128 H N 5.731 124.820 119.070 0.031 0.000 2.782 128 H HA 0.209 4.765 4.556 0.000 0.000 0.285 128 H C 0.726 176.066 175.328 0.021 0.000 1.093 128 H CA -0.352 55.705 56.048 0.015 0.000 1.410 128 H CB 0.761 30.527 29.762 0.008 0.000 1.439 128 H HN 0.524 nan 8.280 nan 0.000 0.469 129 I N 2.465 123.163 120.570 0.213 0.000 2.429 129 I HA 0.195 4.365 4.170 0.000 0.000 0.247 129 I C 0.994 177.082 176.117 -0.048 0.000 1.099 129 I CA 0.798 62.140 61.300 0.070 0.000 1.422 129 I CB -0.638 37.394 38.000 0.053 0.000 1.112 129 I HN 0.554 nan 8.210 nan 0.000 0.430 130 A N 0.116 122.891 122.820 -0.075 0.000 2.566 130 A HA 0.535 4.855 4.320 0.000 0.000 0.290 130 A C -0.495 177.020 177.584 -0.114 0.000 1.071 130 A CA -0.191 51.750 52.037 -0.160 0.000 0.658 130 A CB 0.774 19.728 19.000 -0.078 0.000 1.285 130 A HN 0.149 nan 8.150 nan 0.000 0.427 131 T N -0.178 114.304 114.554 -0.119 0.000 2.821 131 T HA 0.614 4.964 4.350 0.000 0.000 0.307 131 T C -0.864 173.821 174.700 -0.025 0.000 1.034 131 T CA -0.368 61.712 62.100 -0.034 0.000 0.953 131 T CB 0.054 68.897 68.868 -0.042 0.000 0.968 131 T HN 0.509 nan 8.240 nan 0.000 0.462 132 L N 3.478 124.696 121.223 -0.009 0.000 2.292 132 L HA 0.515 4.855 4.340 0.000 0.000 0.284 132 L C 1.156 178.020 176.870 -0.010 0.000 1.065 132 L CA -0.124 54.707 54.840 -0.015 0.000 0.806 132 L CB 1.335 43.384 42.059 -0.017 0.000 1.175 132 L HN 0.820 nan 8.230 nan 0.000 0.431 133 E N 2.011 122.203 120.200 -0.013 0.000 2.040 133 E HA 0.128 4.478 4.350 0.000 0.000 0.205 133 E C -0.466 176.129 176.600 -0.010 0.000 0.936 133 E CA 0.533 56.927 56.400 -0.010 0.000 0.900 133 E CB 0.431 30.123 29.700 -0.012 0.000 0.889 133 E HN 0.617 nan 8.360 nan 0.000 0.503 134 E N -1.328 118.866 120.200 -0.011 0.000 2.331 134 E HA 0.368 4.718 4.350 0.000 0.000 0.275 134 E C -0.166 176.427 176.600 -0.012 0.000 0.895 134 E CA -0.479 55.914 56.400 -0.010 0.000 0.753 134 E CB 1.447 31.142 29.700 -0.009 0.000 1.216 134 E HN 0.572 nan 8.360 nan 0.000 0.434 135 G N 1.742 110.535 108.800 -0.012 0.000 2.283 135 G HA2 -0.248 3.712 3.960 0.000 0.000 0.280 135 G HA3 -0.248 3.712 3.960 0.000 0.000 0.280 135 G C 0.463 175.353 174.900 -0.016 0.000 1.029 135 G CA 0.218 45.310 45.100 -0.013 0.000 0.840 135 G HN 0.801 nan 8.290 nan 0.000 0.505 136 G N -0.257 108.533 108.800 -0.017 0.000 2.457 136 G HA2 0.515 4.475 3.960 0.000 0.000 0.316 136 G HA3 0.515 4.475 3.960 0.000 0.000 0.316 136 G C 0.188 175.074 174.900 -0.024 0.000 1.030 136 G CA -0.555 44.532 45.100 -0.021 0.000 1.073 136 G HN 0.336 nan 8.290 nan 0.000 0.430 137 R N 3.548 124.032 120.500 -0.026 0.000 2.246 137 R HA 0.342 4.682 4.340 0.000 0.000 0.332 137 R C -0.967 175.312 176.300 -0.035 0.000 0.974 137 R CA -0.668 55.414 56.100 -0.029 0.000 0.837 137 R CB 0.927 31.210 30.300 -0.028 0.000 1.145 137 R HN 0.584 nan 8.270 nan 0.000 0.467 138 L N 3.540 124.742 121.223 -0.035 0.000 2.406 138 L HA 0.592 4.932 4.340 0.000 0.000 0.270 138 L C -1.561 175.290 176.870 -0.031 0.000 0.982 138 L CA -0.791 54.026 54.840 -0.038 0.000 0.843 138 L CB 1.793 43.830 42.059 -0.037 0.000 1.225 138 L HN 0.443 nan 8.230 nan 0.000 0.412 139 N N 6.584 125.264 118.700 -0.033 0.000 2.531 139 N HA 0.640 5.380 4.740 0.000 0.000 0.268 139 N C -1.012 174.493 175.510 -0.009 0.000 1.023 139 N CA -0.573 52.469 53.050 -0.014 0.000 0.896 139 N CB 1.415 39.892 38.487 -0.016 0.000 1.233 139 N HN 0.803 nan 8.380 nan 0.000 0.512 140 M N 0.658 120.285 119.600 0.046 0.000 2.658 140 M HA 0.608 5.088 4.480 0.000 0.000 0.295 140 M C -1.499 174.893 176.300 0.154 0.000 1.248 140 M CA -0.510 54.839 55.300 0.082 0.000 0.843 140 M CB 1.400 34.054 32.600 0.090 0.000 1.749 140 M HN 0.456 nan 8.290 nan 0.000 0.464 141 E N 1.619 121.930 120.200 0.185 0.000 2.220 141 E HA 0.588 4.938 4.350 0.000 0.000 0.256 141 E C -0.865 175.818 176.600 0.139 0.000 0.881 141 E CA -1.062 55.439 56.400 0.169 0.000 0.766 141 E CB 1.826 31.634 29.700 0.179 0.000 1.187 141 E HN 0.634 nan 8.360 nan 0.000 0.419 142 V N 0.852 120.818 119.914 0.086 0.000 2.347 142 V HA 0.513 4.633 4.120 0.000 0.000 0.280 142 V C 0.173 176.258 176.094 -0.016 0.000 1.021 142 V CA -1.011 61.309 62.300 0.034 0.000 0.847 142 V CB 1.150 32.969 31.823 -0.007 0.000 0.990 142 V HN 0.723 nan 8.190 nan 0.000 0.444 143 R N 3.693 124.201 120.500 0.013 0.000 2.641 143 R HA 0.667 5.007 4.340 0.000 0.000 0.269 143 R C -1.024 175.281 176.300 0.007 0.000 1.074 143 R CA -0.093 56.012 56.100 0.008 0.000 1.133 143 R CB 1.240 31.561 30.300 0.035 0.000 1.029 143 R HN 0.745 nan 8.270 nan 0.000 0.488 144 V N 3.340 123.269 119.914 0.025 0.000 2.668 144 V HA 0.322 4.442 4.120 0.000 0.000 0.304 144 V C -1.290 174.940 176.094 0.227 0.000 1.071 144 V CA -0.826 61.541 62.300 0.112 0.000 0.894 144 V CB 2.131 34.030 31.823 0.126 0.000 1.008 144 V HN 0.892 nan 8.190 nan 0.000 0.425 145 D N 1.798 122.406 120.400 0.347 0.000 2.531 145 D HA 0.690 5.330 4.640 0.000 0.000 0.244 145 D C -0.476 176.125 176.300 0.501 0.000 1.090 145 D CA -0.839 53.404 54.000 0.405 0.000 0.989 145 D CB 1.620 42.616 40.800 0.326 0.000 1.433 145 D HN 0.661 nan 8.370 nan 0.000 0.492 146 R N -0.131 120.510 120.500 0.235 0.000 2.295 146 R HA 0.834 5.174 4.340 0.000 0.000 0.324 146 R C -0.123 175.801 176.300 -0.628 0.000 0.968 146 R CA -0.786 55.254 56.100 -0.101 0.000 0.837 146 R CB 1.478 31.765 30.300 -0.022 0.000 1.133 146 R HN 0.452 nan 8.270 nan 0.000 0.450 147 G N 1.231 109.139 108.800 -1.486 0.000 2.753 147 G HA2 0.569 4.529 3.960 0.000 0.000 0.303 147 G HA3 0.569 4.529 3.960 0.000 0.000 0.303 147 G C -1.251 173.000 174.900 -1.081 0.000 1.242 147 G CA -0.283 43.756 45.100 -1.768 0.000 0.810 147 G HN 0.708 nan 8.290 nan 0.000 0.515 148 V N -2.802 116.759 119.914 -0.589 0.000 2.888 148 V HA 0.925 5.045 4.120 0.000 0.000 0.309 148 V C 0.781 176.971 176.094 0.161 0.000 1.114 148 V CA 0.362 62.611 62.300 -0.085 0.000 0.940 148 V CB 0.813 32.592 31.823 -0.073 0.000 1.021 148 V HN 2.750 nan 8.190 nan 0.000 0.426 149 G N 2.163 111.088 108.800 0.210 0.000 2.562 149 G HA2 -0.256 3.704 3.960 0.000 0.000 0.250 149 G HA3 -0.256 3.704 3.960 0.000 0.000 0.250 149 G C -0.919 174.150 174.900 0.282 0.000 1.269 149 G CA 0.593 45.830 45.100 0.228 0.000 0.919 149 G HN 2.035 nan 8.290 nan 0.000 0.574 150 Y N -0.180 120.197 120.300 0.128 0.000 2.335 150 Y HA 0.566 5.116 4.550 -0.000 0.000 0.338 150 Y C 0.054 176.007 175.900 0.089 0.000 0.977 150 Y CA -0.761 57.385 58.100 0.078 0.000 1.114 150 Y CB 1.901 40.391 38.460 0.051 0.000 1.182 150 Y HN 0.574 nan 8.280 nan 0.000 0.463 151 V N 7.762 127.664 119.914 -0.021 0.000 2.380 151 V HA 0.349 4.469 4.120 0.000 0.000 0.286 151 V C -2.468 173.707 176.094 0.135 0.000 1.015 151 V CA -2.299 60.073 62.300 0.120 0.000 0.834 151 V CB 1.114 32.973 31.823 0.059 0.000 1.009 151 V HN 0.726 nan 8.190 nan 0.000 0.428 152 P HA 0.057 nan 4.420 nan 0.000 0.265 152 P C 0.911 178.377 177.300 0.277 0.000 1.187 152 P CA 0.264 63.561 63.100 0.329 0.000 0.766 152 P CB 0.843 32.699 31.700 0.260 0.000 0.820 153 A N 3.261 126.189 122.820 0.180 0.000 2.131 153 A HA -0.213 4.107 4.320 0.000 0.000 0.220 153 A C 1.867 179.315 177.584 -0.227 0.000 1.158 153 A CA 1.493 53.498 52.037 -0.053 0.000 0.665 153 A CB -0.829 18.171 19.000 0.000 0.000 0.795 153 A HN 0.601 nan 8.150 nan 0.000 0.460 154 E N -0.475 119.704 120.200 -0.034 0.000 2.170 154 E HA -0.078 4.272 4.350 0.000 0.000 0.191 154 E C 1.792 178.389 176.600 -0.006 0.000 0.981 154 E CA 0.558 56.941 56.400 -0.028 0.000 0.830 154 E CB -0.013 29.700 29.700 0.021 0.000 0.775 154 E HN 0.569 nan 8.360 nan 0.000 0.470 155 K N 0.162 120.608 120.400 0.076 0.000 2.031 155 K HA -0.149 4.171 4.320 0.000 0.000 0.205 155 K C 2.144 178.826 176.600 0.137 0.000 1.049 155 K CA 1.676 58.035 56.287 0.120 0.000 0.939 155 K CB -0.212 32.396 32.500 0.179 0.000 0.717 155 K HN 0.408 nan 8.250 nan 0.000 0.438 156 H N -1.234 117.868 119.070 0.053 0.000 2.344 156 H HA 0.195 4.751 4.556 0.000 0.000 0.307 156 H C 0.849 176.199 175.328 0.037 0.000 1.057 156 H CA 0.381 56.459 56.048 0.050 0.000 1.373 156 H CB -0.443 29.356 29.762 0.061 0.000 1.421 156 H HN 0.191 nan 8.280 nan 0.000 0.532 157 G N 2.345 110.912 108.800 -0.389 0.000 2.381 157 G HA2 -0.222 3.738 3.960 0.000 0.000 0.281 157 G HA3 -0.222 3.738 3.960 0.000 0.000 0.281 157 G C -0.438 174.417 174.900 -0.076 0.000 0.984 157 G CA 0.184 45.149 45.100 -0.224 0.000 1.339 157 G HN 0.316 nan 8.290 nan 0.000 0.485 158 I N 1.814 122.359 120.570 -0.041 0.000 2.581 158 I HA 0.422 4.592 4.170 0.000 0.000 0.288 158 I C 0.684 176.807 176.117 0.011 0.000 1.047 158 I CA -0.417 60.917 61.300 0.056 0.000 1.374 158 I CB 1.623 39.714 38.000 0.151 0.000 1.423 158 I HN 0.551 nan 8.210 nan 0.000 0.549 159 K N 4.241 124.643 120.400 0.005 0.000 2.992 159 K HA 0.343 4.663 4.320 0.000 0.000 0.178 159 K C -0.536 176.036 176.600 -0.047 0.000 1.122 159 K CA -0.347 55.926 56.287 -0.023 0.000 0.926 159 K CB 0.145 32.632 32.500 -0.020 0.000 1.121 159 K HN 0.356 nan 8.250 nan 0.000 0.610 160 D N 0.792 121.153 120.400 -0.064 0.000 2.103 160 D HA -0.070 4.570 4.640 0.000 0.000 0.199 160 D C 0.006 176.206 176.300 -0.168 0.000 0.978 160 D CA 1.294 55.238 54.000 -0.093 0.000 0.829 160 D CB 0.249 40.999 40.800 -0.083 0.000 0.981 160 D HN 0.236 nan 8.370 nan 0.000 0.464 161 R N -0.141 120.192 120.500 -0.278 0.000 2.637 161 R HA 0.325 4.665 4.340 0.000 0.000 0.291 161 R C 0.549 176.698 176.300 -0.252 0.000 0.963 161 R CA -0.561 55.283 56.100 -0.425 0.000 0.901 161 R CB 1.147 30.762 30.300 -1.142 0.000 1.160 161 R HN 0.033 nan 8.270 nan 0.000 0.457 162 I N 1.281 121.763 120.570 -0.146 0.000 2.264 162 I HA -0.185 3.985 4.170 0.000 0.000 0.248 162 I C 0.775 176.906 176.117 0.025 0.000 1.111 162 I CA 1.927 63.202 61.300 -0.040 0.000 1.382 162 I CB -0.235 37.761 38.000 -0.008 0.000 1.060 162 I HN 0.706 nan 8.210 nan 0.000 0.418 163 N N 0.576 119.335 118.700 0.098 0.000 2.412 163 N HA 0.268 5.008 4.740 0.000 0.000 0.184 163 N C 0.807 176.500 175.510 0.305 0.000 1.101 163 N CA 0.262 53.455 53.050 0.238 0.000 0.881 163 N CB 0.078 38.778 38.487 0.355 0.000 0.969 163 N HN 0.563 nan 8.380 nan 0.000 0.459 164 A N 1.207 124.168 122.820 0.236 0.000 2.448 164 A HA 0.317 4.637 4.320 0.000 0.000 0.239 164 A C 0.099 177.776 177.584 0.156 0.000 1.080 164 A CA 0.034 52.235 52.037 0.275 0.000 0.779 164 A CB 0.063 19.108 19.000 0.074 0.000 1.026 164 A HN 0.349 nan 8.150 nan 0.000 0.499 165 I N -1.148 119.509 120.570 0.145 0.000 2.418 165 I HA 0.513 4.683 4.170 0.000 0.000 0.287 165 I C -2.892 173.269 176.117 0.073 0.000 1.008 165 I CA -2.579 58.781 61.300 0.099 0.000 1.104 165 I CB 1.962 40.030 38.000 0.114 0.000 1.264 165 I HN 0.231 nan 8.210 nan 0.000 0.438 166 P HA 0.237 nan 4.420 nan 0.000 0.272 166 P C -0.725 176.601 177.300 0.043 0.000 1.230 166 P CA -0.185 62.917 63.100 0.004 0.000 0.788 166 P CB 1.058 32.653 31.700 -0.175 0.000 0.949 167 V N 1.302 121.281 119.914 0.108 0.000 2.823 167 V HA 0.249 4.369 4.120 0.000 0.000 0.312 167 V C -0.355 175.810 176.094 0.118 0.000 1.072 167 V CA -0.874 61.478 62.300 0.086 0.000 0.937 167 V CB 1.900 33.750 31.823 0.045 0.000 1.013 167 V HN 0.447 nan 8.190 nan 0.000 0.430 168 D N 2.922 123.348 120.400 0.042 0.000 2.434 168 D HA 0.266 4.906 4.640 0.000 0.000 0.252 168 D C 0.350 176.440 176.300 -0.350 0.000 1.185 168 D CA 0.279 54.238 54.000 -0.070 0.000 0.886 168 D CB 1.330 42.132 40.800 0.003 0.000 1.148 168 D HN 0.775 nan 8.370 nan 0.000 0.483 169 A N 2.342 124.839 122.820 -0.538 0.000 2.404 169 A HA 0.335 4.655 4.320 0.000 0.000 0.273 169 A C 0.516 177.524 177.584 -0.960 0.000 1.144 169 A CA -0.695 50.831 52.037 -0.853 0.000 0.806 169 A CB 0.263 18.658 19.000 -1.009 0.000 1.080 169 A HN 0.456 nan 8.150 nan 0.000 0.509 170 V N 0.895 120.341 119.914 -0.781 0.000 2.204 170 V HA 0.429 4.549 4.120 0.000 0.000 0.264 170 V C 0.093 175.991 176.094 -0.328 0.000 1.106 170 V CA -0.239 61.785 62.300 -0.460 0.000 0.947 170 V CB -1.045 30.636 31.823 -0.237 0.000 1.164 170 V HN 0.681 nan 8.190 nan 0.000 0.461 171 F N 1.185 121.075 119.950 -0.100 0.000 2.270 171 F HA 0.194 4.721 4.527 -0.000 0.000 0.295 171 F C 2.020 177.803 175.800 -0.028 0.000 1.087 171 F CA 0.962 58.922 58.000 -0.068 0.000 1.365 171 F CB -0.148 38.811 39.000 -0.068 0.000 1.056 171 F HN 0.492 nan 8.300 nan 0.000 0.506 172 S N 1.986 117.808 115.700 0.203 0.000 2.555 172 S HA 0.024 4.494 4.470 0.000 0.000 0.293 172 S C -1.614 173.054 174.600 0.114 0.000 1.248 172 S CA -1.102 57.187 58.200 0.148 0.000 1.096 172 S CB 0.534 63.824 63.200 0.150 0.000 0.881 172 S HN -0.112 nan 8.310 nan 0.000 0.498 173 P HA 0.026 nan 4.420 nan 0.000 0.226 173 P C -0.387 176.978 177.300 0.108 0.000 1.153 173 P CA 0.390 63.540 63.100 0.082 0.000 0.777 173 P CB 0.137 31.873 31.700 0.060 0.000 0.794 174 V N 2.096 122.085 119.914 0.124 0.000 2.385 174 V HA 0.120 4.240 4.120 0.000 0.000 0.269 174 V C 1.541 177.735 176.094 0.166 0.000 1.043 174 V CA -0.350 62.047 62.300 0.160 0.000 0.906 174 V CB 1.140 33.060 31.823 0.161 0.000 0.995 174 V HN 0.038 nan 8.190 nan 0.000 0.467 175 R N 4.288 124.895 120.500 0.179 0.000 2.062 175 R HA 0.054 4.394 4.340 0.000 0.000 0.229 175 R C 0.782 177.173 176.300 0.152 0.000 1.128 175 R CA 0.892 57.077 56.100 0.141 0.000 0.960 175 R CB -0.236 30.124 30.300 0.099 0.000 0.855 175 R HN 0.796 nan 8.270 nan 0.000 0.432 176 R N -0.122 120.514 120.500 0.228 0.000 2.707 176 R HA 0.566 4.906 4.340 0.000 0.000 0.272 176 R C -0.923 175.627 176.300 0.416 0.000 1.011 176 R CA -0.815 55.433 56.100 0.246 0.000 0.893 176 R CB 1.885 32.254 30.300 0.116 0.000 1.233 176 R HN -0.117 nan 8.270 nan 0.000 0.464 177 V N -1.220 118.900 119.914 0.344 0.000 3.046 177 V HA 1.018 5.138 4.120 0.000 0.000 0.316 177 V C -0.397 175.929 176.094 0.386 0.000 1.104 177 V CA -0.776 61.740 62.300 0.360 0.000 1.006 177 V CB 1.589 33.575 31.823 0.272 0.000 1.058 177 V HN 1.138 nan 8.190 nan 0.000 0.440 178 A N 2.506 125.567 122.820 0.401 0.000 2.547 178 A HA 0.844 5.164 4.320 0.000 0.000 0.298 178 A C -1.272 176.558 177.584 0.410 0.000 1.062 178 A CA -0.510 51.752 52.037 0.375 0.000 0.748 178 A CB 1.362 20.594 19.000 0.386 0.000 1.288 178 A HN 1.957 nan 8.150 nan 0.000 0.396 179 F N 0.045 120.076 119.950 0.135 0.000 2.569 179 F HA 0.816 5.343 4.527 0.000 0.000 0.312 179 F C -0.530 175.329 175.800 0.098 0.000 1.109 179 F CA -0.685 57.385 58.000 0.116 0.000 0.919 179 F CB 1.684 40.752 39.000 0.115 0.000 1.211 179 F HN 0.529 nan 8.300 nan 0.000 0.446 180 Q N 2.735 122.623 119.800 0.147 0.000 2.365 180 Q HA 0.651 4.991 4.340 0.000 0.000 0.269 180 Q C -1.340 174.734 176.000 0.124 0.000 1.061 180 Q CA -1.430 54.398 55.803 0.041 0.000 0.816 180 Q CB 3.419 32.183 28.738 0.043 0.000 1.325 180 Q HN 0.705 nan 8.270 nan 0.000 0.446 181 V N 0.932 120.896 119.914 0.084 0.000 2.266 181 V HA 0.256 4.376 4.120 0.000 0.000 0.271 181 V C -0.122 176.011 176.094 0.065 0.000 1.032 181 V CA -0.791 61.576 62.300 0.111 0.000 0.806 181 V CB 0.515 32.421 31.823 0.138 0.000 1.052 181 V HN 0.736 nan 8.190 nan 0.000 0.449 182 E N 1.364 121.600 120.200 0.060 0.000 2.214 182 E HA 0.443 4.793 4.350 0.000 0.000 0.274 182 E C -1.149 175.474 176.600 0.037 0.000 0.977 182 E CA -0.838 55.586 56.400 0.040 0.000 0.827 182 E CB 1.967 31.687 29.700 0.034 0.000 1.130 182 E HN 0.447 nan 8.360 nan 0.000 0.394 183 D N 1.279 121.694 120.400 0.026 0.000 2.449 183 D HA 0.108 4.748 4.640 0.000 0.000 0.236 183 D C -0.401 175.911 176.300 0.019 0.000 1.149 183 D CA 0.832 54.843 54.000 0.019 0.000 0.878 183 D CB 0.968 41.775 40.800 0.011 0.000 1.198 183 D HN 0.461 nan 8.370 nan 0.000 0.446 184 T N 1.264 115.828 114.554 0.017 0.000 2.906 184 T HA 0.461 4.811 4.350 0.000 0.000 0.295 184 T C -0.971 173.735 174.700 0.010 0.000 1.061 184 T CA -0.919 61.191 62.100 0.016 0.000 1.000 184 T CB 1.088 69.971 68.868 0.024 0.000 1.103 184 T HN 0.255 nan 8.240 nan 0.000 0.486 185 R N 4.146 124.651 120.500 0.008 0.000 2.295 185 R HA 0.532 4.872 4.340 0.000 0.000 0.324 185 R C -1.163 175.140 176.300 0.005 0.000 0.968 185 R CA -0.667 55.436 56.100 0.005 0.000 0.837 185 R CB 0.830 31.133 30.300 0.004 0.000 1.133 185 R HN 0.615 nan 8.270 nan 0.000 0.450 186 L N 4.658 125.883 121.223 0.003 0.000 2.294 186 L HA 0.262 4.602 4.340 0.000 0.000 0.283 186 L C 1.533 178.404 176.870 0.001 0.000 1.015 186 L CA -0.125 54.717 54.840 0.003 0.000 0.831 186 L CB 1.728 43.789 42.059 0.003 0.000 1.217 186 L HN 1.005 nan 8.230 nan 0.000 0.420 187 G N 2.805 111.606 108.800 0.002 0.000 3.011 187 G HA2 -0.454 3.506 3.960 0.000 0.000 0.312 187 G HA3 -0.454 3.506 3.960 0.000 0.000 0.312 187 G C 1.059 175.959 174.900 -0.001 0.000 1.189 187 G CA 1.859 46.959 45.100 0.001 0.000 1.054 187 G HN 0.676 nan 8.290 nan 0.000 0.823 188 Q N 0.177 119.976 119.800 -0.001 0.000 1.969 188 Q HA 0.063 4.403 4.340 0.000 0.000 0.198 188 Q C 1.659 177.656 176.000 -0.005 0.000 0.978 188 Q CA 1.503 57.304 55.803 -0.003 0.000 0.830 188 Q CB 0.043 28.779 28.738 -0.003 0.000 0.896 188 Q HN 0.729 nan 8.270 nan 0.000 0.431 189 R N -0.842 119.653 120.500 -0.008 0.000 2.387 189 R HA 0.381 4.721 4.340 0.000 0.000 0.314 189 R C -0.041 176.252 176.300 -0.012 0.000 0.958 189 R CA -0.125 55.968 56.100 -0.012 0.000 0.846 189 R CB 1.335 31.624 30.300 -0.018 0.000 1.147 189 R HN -0.125 nan 8.270 nan 0.000 0.447 190 T N 0.684 115.232 114.554 -0.011 0.000 2.985 190 T HA -0.098 4.252 4.350 0.000 0.000 0.266 190 T C 0.191 174.884 174.700 -0.012 0.000 1.076 190 T CA 1.012 63.107 62.100 -0.008 0.000 1.135 190 T CB -0.235 68.630 68.868 -0.005 0.000 0.890 190 T HN 0.726 nan 8.240 nan 0.000 0.480 191 D N 2.438 122.826 120.400 -0.019 0.000 2.429 191 D HA 0.198 4.838 4.640 0.000 0.000 0.253 191 D C -0.317 175.960 176.300 -0.038 0.000 1.294 191 D CA 0.209 54.193 54.000 -0.026 0.000 1.063 191 D CB 0.177 40.957 40.800 -0.033 0.000 1.096 191 D HN 0.305 nan 8.370 nan 0.000 0.516 192 L N 1.193 122.401 121.223 -0.025 0.000 2.424 192 L HA 0.353 4.693 4.340 0.000 0.000 0.258 192 L C -0.621 176.246 176.870 -0.005 0.000 0.995 192 L CA -1.035 53.790 54.840 -0.026 0.000 0.821 192 L CB 2.375 44.427 42.059 -0.012 0.000 1.383 192 L HN 0.005 nan 8.230 nan 0.000 0.410 193 D N 1.023 121.424 120.400 0.003 0.000 2.185 193 D HA 0.450 5.090 4.640 0.000 0.000 0.247 193 D C -0.836 175.506 176.300 0.070 0.000 1.027 193 D CA -0.431 53.596 54.000 0.045 0.000 0.861 193 D CB 1.898 42.738 40.800 0.067 0.000 1.202 193 D HN 0.193 nan 8.370 nan 0.000 0.453 194 K N 2.521 122.971 120.400 0.084 0.000 2.535 194 K HA 0.433 4.753 4.320 0.000 0.000 0.253 194 K C -1.716 174.960 176.600 0.126 0.000 0.953 194 K CA -0.851 55.492 56.287 0.094 0.000 0.863 194 K CB 1.001 33.543 32.500 0.069 0.000 1.111 194 K HN 0.282 nan 8.250 nan 0.000 0.431 195 L N 3.908 125.222 121.223 0.152 0.000 2.296 195 L HA 0.471 4.811 4.340 0.000 0.000 0.286 195 L C -0.874 176.112 176.870 0.193 0.000 1.023 195 L CA 0.228 55.185 54.840 0.195 0.000 0.812 195 L CB 1.689 43.869 42.059 0.202 0.000 1.223 195 L HN 0.650 nan 8.230 nan 0.000 0.421 196 T N 6.033 120.708 114.554 0.201 0.000 2.864 196 T HA 0.515 4.865 4.350 0.000 0.000 0.299 196 T C -1.105 173.730 174.700 0.224 0.000 1.011 196 T CA -0.560 61.644 62.100 0.173 0.000 0.975 196 T CB 0.447 69.372 68.868 0.095 0.000 0.962 196 T HN 0.735 nan 8.240 nan 0.000 0.448 197 L N 4.820 126.196 121.223 0.255 0.000 2.313 197 L HA 0.742 5.082 4.340 0.000 0.000 0.283 197 L C -0.344 176.631 176.870 0.174 0.000 1.013 197 L CA -0.824 54.188 54.840 0.287 0.000 0.816 197 L CB 1.109 43.349 42.059 0.303 0.000 1.236 197 L HN 0.610 nan 8.230 nan 0.000 0.419 198 R N 6.002 126.554 120.500 0.087 0.000 2.254 198 R HA 0.626 4.966 4.340 0.000 0.000 0.318 198 R C -0.983 175.212 176.300 -0.176 0.000 1.031 198 R CA -0.336 55.661 56.100 -0.173 0.000 0.905 198 R CB 1.268 31.427 30.300 -0.235 0.000 1.050 198 R HN 0.648 nan 8.270 nan 0.000 0.456 199 I N 1.951 122.374 120.570 -0.245 0.000 2.509 199 I HA 0.402 4.572 4.170 0.000 0.000 0.293 199 I C -0.423 175.610 176.117 -0.141 0.000 1.020 199 I CA -0.798 60.500 61.300 -0.003 0.000 1.088 199 I CB 1.851 39.993 38.000 0.237 0.000 1.267 199 I HN 0.346 nan 8.210 nan 0.000 0.430 200 W N 3.661 125.066 121.300 0.175 0.000 2.632 200 W HA 0.509 5.169 4.660 -0.000 0.000 0.328 200 W C -0.574 176.013 176.519 0.113 0.000 1.044 200 W CA -0.398 57.024 57.345 0.128 0.000 1.225 200 W CB 2.511 31.994 29.460 0.039 0.000 1.396 200 W HN 0.354 nan 8.180 nan 0.000 0.499 201 T N 1.272 116.003 114.554 0.295 0.000 2.893 201 T HA 0.092 4.442 4.350 0.000 0.000 0.291 201 T C 0.622 175.422 174.700 0.167 0.000 1.028 201 T CA -0.523 61.696 62.100 0.198 0.000 0.995 201 T CB 1.779 70.737 68.868 0.150 0.000 1.051 201 T HN 0.304 nan 8.240 nan 0.000 0.470 202 D N 0.588 121.063 120.400 0.125 0.000 2.310 202 D HA 0.190 4.830 4.640 0.000 0.000 0.212 202 D C 1.611 177.961 176.300 0.083 0.000 0.965 202 D CA 1.064 55.121 54.000 0.095 0.000 0.879 202 D CB -0.013 40.830 40.800 0.070 0.000 0.921 202 D HN 0.861 nan 8.370 nan 0.000 0.510 203 G N -0.903 107.947 108.800 0.084 0.000 2.481 203 G HA2 -0.317 3.643 3.960 0.000 0.000 0.200 203 G HA3 -0.317 3.643 3.960 0.000 0.000 0.200 203 G C 1.429 176.360 174.900 0.051 0.000 1.012 203 G CA 0.249 45.391 45.100 0.069 0.000 0.676 203 G HN 0.223 nan 8.290 nan 0.000 0.488 204 S N -0.196 115.528 115.700 0.040 0.000 2.368 204 S HA 0.047 4.517 4.470 0.000 0.000 0.226 204 S C 1.473 176.083 174.600 0.017 0.000 1.044 204 S CA 2.125 60.335 58.200 0.016 0.000 1.062 204 S CB -0.498 62.701 63.200 -0.001 0.000 0.931 204 S HN 1.739 nan 8.310 nan 0.000 0.440 205 V N -2.509 117.423 119.914 0.031 0.000 3.166 205 V HA 0.733 4.853 4.120 0.000 0.000 0.317 205 V C -0.025 176.102 176.094 0.056 0.000 1.136 205 V CA -0.880 61.440 62.300 0.032 0.000 1.035 205 V CB 1.518 33.355 31.823 0.024 0.000 1.110 205 V HN 0.052 nan 8.190 nan 0.000 0.450 206 T N 1.118 115.706 114.554 0.057 0.000 2.925 206 T HA 0.506 4.856 4.350 0.000 0.000 0.285 206 T C -1.979 172.788 174.700 0.112 0.000 1.021 206 T CA -1.281 60.868 62.100 0.081 0.000 1.042 206 T CB 1.816 70.725 68.868 0.070 0.000 1.037 206 T HN 0.696 nan 8.240 nan 0.000 0.481 207 P HA -0.099 nan 4.420 nan 0.000 0.215 207 P C 1.558 179.013 177.300 0.259 0.000 1.157 207 P CA 0.543 63.808 63.100 0.275 0.000 0.874 207 P CB 0.100 31.990 31.700 0.317 0.000 0.790 208 L N 0.002 121.378 121.223 0.255 0.000 2.017 208 L HA -0.177 4.163 4.340 0.000 0.000 0.208 208 L C 2.089 178.922 176.870 -0.062 0.000 1.073 208 L CA 2.065 56.908 54.840 0.005 0.000 0.745 208 L CB -1.457 40.661 42.059 0.100 0.000 0.894 208 L HN -0.173 nan 8.230 nan 0.000 0.432 209 E N -0.061 120.140 120.200 0.002 0.000 2.058 209 E HA -0.210 4.140 4.350 0.000 0.000 0.194 209 E C 2.217 178.797 176.600 -0.034 0.000 0.997 209 E CA 1.715 58.105 56.400 -0.018 0.000 0.801 209 E CB -0.621 29.082 29.700 0.005 0.000 0.746 209 E HN 0.623 nan 8.360 nan 0.000 0.450 210 A N 0.460 123.277 122.820 -0.006 0.000 1.865 210 A HA -0.209 4.111 4.320 0.000 0.000 0.217 210 A C 2.200 179.754 177.584 -0.050 0.000 1.191 210 A CA 1.686 53.722 52.037 -0.003 0.000 0.623 210 A CB -0.918 18.112 19.000 0.050 0.000 0.826 210 A HN 0.313 nan 8.150 nan 0.000 0.444 211 L N 0.815 121.971 121.223 -0.111 0.000 2.013 211 L HA -0.257 4.083 4.340 0.000 0.000 0.212 211 L C 1.915 178.671 176.870 -0.191 0.000 1.073 211 L CA 2.687 57.405 54.840 -0.203 0.000 0.753 211 L CB -1.065 40.712 42.059 -0.469 0.000 0.890 211 L HN 0.560 nan 8.230 nan 0.000 0.432 212 N N -1.384 117.205 118.700 -0.185 0.000 2.120 212 N HA -0.266 4.474 4.740 0.000 0.000 0.188 212 N C 1.848 177.287 175.510 -0.118 0.000 1.024 212 N CA 1.179 54.133 53.050 -0.159 0.000 0.852 212 N CB -0.203 38.204 38.487 -0.132 0.000 1.003 212 N HN 0.412 nan 8.380 nan 0.000 0.424 213 Q N 0.947 120.694 119.800 -0.089 0.000 2.084 213 Q HA -0.070 4.271 4.340 0.000 0.000 0.202 213 Q C 2.030 177.991 176.000 -0.064 0.000 0.978 213 Q CA 1.706 57.468 55.803 -0.068 0.000 0.844 213 Q CB -0.270 28.439 28.738 -0.047 0.000 0.898 213 Q HN 0.409 nan 8.270 nan 0.000 0.426 214 A N -0.230 122.552 122.820 -0.063 0.000 1.851 214 A HA -0.205 4.115 4.320 0.000 0.000 0.216 214 A C 2.212 179.757 177.584 -0.066 0.000 1.195 214 A CA 2.351 54.358 52.037 -0.051 0.000 0.622 214 A CB -1.483 17.485 19.000 -0.053 0.000 0.831 214 A HN 0.479 nan 8.150 nan 0.000 0.444 215 V N -1.407 118.445 119.914 -0.103 0.000 2.469 215 V HA -0.255 3.865 4.120 0.000 0.000 0.251 215 V C 2.235 178.267 176.094 -0.103 0.000 1.064 215 V CA 2.829 65.059 62.300 -0.116 0.000 1.066 215 V CB -1.030 30.695 31.823 -0.162 0.000 0.667 215 V HN 0.601 nan 8.190 nan 0.000 0.461 216 E N 1.414 121.553 120.200 -0.101 0.000 2.047 216 E HA -0.127 4.223 4.350 0.000 0.000 0.191 216 E C 1.925 178.467 176.600 -0.097 0.000 0.987 216 E CA 1.963 58.300 56.400 -0.104 0.000 0.799 216 E CB -0.647 28.993 29.700 -0.100 0.000 0.752 216 E HN 0.665 nan 8.360 nan 0.000 0.449 217 I N 0.450 120.982 120.570 -0.064 0.000 2.335 217 I HA -0.219 3.951 4.170 0.000 0.000 0.251 217 I C 2.254 178.400 176.117 0.049 0.000 1.129 217 I CA 0.736 62.018 61.300 -0.030 0.000 1.402 217 I CB -0.290 37.725 38.000 0.026 0.000 1.069 217 I HN 0.240 nan 8.210 nan 0.000 0.424 218 L N 0.793 122.030 121.223 0.023 0.000 2.044 218 L HA -0.124 4.216 4.340 0.000 0.000 0.205 218 L C 2.575 179.428 176.870 -0.027 0.000 1.075 218 L CA 1.714 56.574 54.840 0.034 0.000 0.747 218 L CB -0.720 41.325 42.059 -0.023 0.000 0.903 218 L HN 0.021 nan 8.230 nan 0.000 0.435 219 R N -0.396 120.051 120.500 -0.089 0.000 2.073 219 R HA -0.243 4.097 4.340 0.000 0.000 0.234 219 R C 2.335 178.513 176.300 -0.204 0.000 1.134 219 R CA 1.789 57.807 56.100 -0.137 0.000 0.952 219 R CB -0.266 29.953 30.300 -0.135 0.000 0.850 219 R HN 0.608 nan 8.270 nan 0.000 0.433 220 E N -0.690 119.372 120.200 -0.230 0.000 2.118 220 E HA -0.243 4.108 4.350 0.000 0.000 0.195 220 E C 1.528 177.836 176.600 -0.487 0.000 0.992 220 E CA 1.788 57.962 56.400 -0.376 0.000 0.804 220 E CB -0.069 29.417 29.700 -0.356 0.000 0.741 220 E HN 0.544 nan 8.360 nan 0.000 0.458 221 H N -0.784 118.152 119.070 -0.224 0.000 2.462 221 H HA 0.074 4.630 4.556 0.000 0.000 0.292 221 H C 1.631 176.660 175.328 -0.497 0.000 1.049 221 H CA 1.060 57.032 56.048 -0.126 0.000 1.334 221 H CB 0.216 29.964 29.762 -0.023 0.000 1.404 221 H HN 0.177 nan 8.280 nan 0.000 0.544 222 L N -0.754 120.225 121.223 -0.407 0.000 2.478 222 L HA -0.063 4.277 4.340 0.000 0.000 0.223 222 L C 1.843 178.311 176.870 -0.671 0.000 1.140 222 L CA 0.735 55.176 54.840 -0.666 0.000 0.842 222 L CB -0.004 41.904 42.059 -0.250 0.000 0.953 222 L HN 0.212 nan 8.230 nan 0.000 0.452 223 T N -1.716 112.527 114.554 -0.518 0.000 3.054 223 T HA -0.028 4.322 4.350 0.000 0.000 0.259 223 T C 1.369 175.878 174.700 -0.319 0.000 1.092 223 T CA 0.322 62.193 62.100 -0.382 0.000 1.121 223 T CB -0.055 68.583 68.868 -0.383 0.000 0.912 223 T HN 0.170 nan 8.240 nan 0.000 0.489 224 Y N 0.463 120.556 120.300 -0.344 0.000 2.680 224 Y HA 0.173 4.723 4.550 0.000 0.000 0.303 224 Y C 0.988 176.923 175.900 0.059 0.000 1.166 224 Y CA -0.280 57.732 58.100 -0.146 0.000 1.344 224 Y CB -0.910 37.494 38.460 -0.093 0.000 1.002 224 Y HN 0.388 nan 8.280 nan 0.000 0.537 225 F N -1.285 118.748 119.950 0.139 0.000 2.660 225 F HA 0.042 4.569 4.527 -0.000 0.000 0.297 225 F C 1.789 177.620 175.800 0.050 0.000 1.132 225 F CA -0.205 57.843 58.000 0.081 0.000 1.372 225 F CB -0.083 38.948 39.000 0.051 0.000 1.003 225 F HN 0.024 nan 8.300 nan 0.000 0.524 226 S N -0.264 115.553 115.700 0.195 0.000 2.317 226 S HA -0.087 4.383 4.470 0.000 0.000 0.212 226 S C 0.661 175.318 174.600 0.094 0.000 1.030 226 S CA 0.368 58.633 58.200 0.108 0.000 0.970 226 S CB -0.461 62.770 63.200 0.053 0.000 0.928 226 S HN 0.199 nan 8.310 nan 0.000 0.451 227 N N 3.681 122.436 118.700 0.091 0.000 2.415 227 N HA 0.476 5.216 4.740 0.000 0.000 0.246 227 N C -2.730 172.819 175.510 0.064 0.000 1.078 227 N CA -1.295 51.794 53.050 0.066 0.000 0.942 227 N CB 0.535 39.056 38.487 0.057 0.000 1.140 227 N HN 0.299 nan 8.380 nan 0.000 0.501 228 P HA 0.244 nan 4.420 nan 0.000 0.272 228 P C -0.577 176.741 177.300 0.029 0.000 1.240 228 P CA -0.281 62.842 63.100 0.038 0.000 0.791 228 P CB 0.828 32.545 31.700 0.027 0.000 0.978 229 Q N 0.000 119.813 119.800 0.022 0.000 2.315 229 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 229 Q CA 0.000 55.813 55.803 0.016 0.000 1.022 229 Q CB 0.000 28.750 28.738 0.019 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481