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 2a6e_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 -0.008 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 L N -0.971 120.247 121.223 -0.008 0.000 2.588 2 L HA 0.335 4.675 4.340 0.000 0.000 0.194 2 L C 0.963 177.828 176.870 -0.008 0.000 1.070 2 L CA 0.438 55.273 54.840 -0.007 0.000 0.852 2 L CB 0.079 42.134 42.059 -0.006 0.000 1.199 2 L HN 0.942 nan 8.230 nan 0.000 0.486 3 D N -0.534 119.860 120.400 -0.010 0.000 2.296 3 D HA -0.102 4.538 4.640 0.000 0.000 0.248 3 D C 2.092 178.384 176.300 -0.013 0.000 1.162 3 D CA 1.230 55.224 54.000 -0.010 0.000 0.956 3 D CB 0.241 41.035 40.800 -0.010 0.000 1.011 3 D HN -0.074 nan 8.370 nan 0.000 0.404 4 S N -1.521 114.170 115.700 -0.016 0.000 2.425 4 S HA 0.005 4.475 4.470 0.000 0.000 0.225 4 S C 1.664 176.249 174.600 -0.025 0.000 1.024 4 S CA 0.776 58.963 58.200 -0.022 0.000 0.951 4 S CB -0.081 63.104 63.200 -0.025 0.000 0.796 4 S HN 0.008 nan 8.310 nan 0.000 0.498 5 K N 1.131 121.517 120.400 -0.023 0.000 2.137 5 K HA 0.237 4.557 4.320 0.000 0.000 0.202 5 K C 1.769 178.358 176.600 -0.018 0.000 1.052 5 K CA 0.411 56.683 56.287 -0.024 0.000 0.961 5 K CB -0.528 31.958 32.500 -0.023 0.000 0.741 5 K HN 0.254 nan 8.250 nan 0.000 0.452 6 L N 1.254 122.469 121.223 -0.014 0.000 2.093 6 L HA -0.030 4.310 4.340 0.000 0.000 0.208 6 L C 0.642 177.508 176.870 -0.007 0.000 1.085 6 L CA 1.515 56.349 54.840 -0.009 0.000 0.755 6 L CB -0.220 41.835 42.059 -0.007 0.000 0.904 6 L HN -0.066 nan 8.230 nan 0.000 0.435 7 K N 1.013 121.406 120.400 -0.011 0.000 2.054 7 K HA 0.341 4.661 4.320 0.000 0.000 0.242 7 K C -0.788 175.803 176.600 -0.015 0.000 1.157 7 K CA 0.255 56.536 56.287 -0.011 0.000 1.079 7 K CB -0.434 32.058 32.500 -0.014 0.000 1.331 7 K HN 0.372 nan 8.250 nan 0.000 0.317 8 A N 4.201 127.017 122.820 -0.007 0.000 2.454 8 A HA 0.514 4.834 4.320 0.000 0.000 0.302 8 A C -2.628 174.964 177.584 0.013 0.000 1.079 8 A CA -1.755 50.278 52.037 -0.006 0.000 0.731 8 A CB 0.971 19.967 19.000 -0.006 0.000 1.299 8 A HN 0.415 nan 8.150 nan 0.000 0.413 9 P HA 0.075 nan 4.420 nan 0.000 0.253 9 P C -0.424 176.932 177.300 0.094 0.000 1.170 9 P CA 0.480 63.614 63.100 0.056 0.000 0.806 9 P CB 0.085 31.827 31.700 0.070 0.000 0.775 10 V N 6.473 126.432 119.914 0.075 0.000 2.364 10 V HA 0.012 4.132 4.120 0.000 0.000 0.252 10 V C 0.530 176.700 176.094 0.125 0.000 1.075 10 V CA -0.083 62.269 62.300 0.087 0.000 1.033 10 V CB -1.154 30.694 31.823 0.043 0.000 1.116 10 V HN 0.390 nan 8.190 nan 0.000 0.488 11 F N 5.906 125.866 119.950 0.017 0.000 2.462 11 F HA 0.388 4.915 4.527 -0.000 0.000 0.360 11 F C 0.911 176.734 175.800 0.039 0.000 1.134 11 F CA -0.051 57.971 58.000 0.036 0.000 1.148 11 F CB 0.636 39.657 39.000 0.036 0.000 1.147 11 F HN 0.549 nan 8.300 nan 0.000 0.550 12 T N 3.847 118.288 114.554 -0.189 0.000 2.888 12 T HA 0.799 5.149 4.350 0.000 0.000 0.284 12 T C -0.939 173.624 174.700 -0.228 0.000 1.017 12 T CA -0.703 61.330 62.100 -0.110 0.000 1.022 12 T CB 1.608 70.422 68.868 -0.090 0.000 1.013 12 T HN 0.300 nan 8.240 nan 0.000 0.465 13 V N 2.807 122.645 119.914 -0.125 0.000 2.876 13 V HA 0.715 4.835 4.120 0.000 0.000 0.312 13 V C -0.454 175.491 176.094 -0.248 0.000 1.085 13 V CA -1.212 60.956 62.300 -0.220 0.000 0.945 13 V CB 2.168 33.970 31.823 -0.035 0.000 1.017 13 V HN 0.977 nan 8.190 nan 0.000 0.428 14 R N 1.370 121.630 120.500 -0.400 0.000 2.539 14 R HA 0.603 4.943 4.340 0.000 0.000 0.295 14 R C -0.891 175.145 176.300 -0.439 0.000 1.138 14 R CA -0.317 55.572 56.100 -0.352 0.000 0.936 14 R CB 1.962 32.056 30.300 -0.344 0.000 1.182 14 R HN 0.818 nan 8.270 nan 0.000 0.459 15 T N 0.622 114.993 114.554 -0.306 0.000 2.879 15 T HA 0.248 4.598 4.350 0.000 0.000 0.290 15 T C -1.102 173.503 174.700 -0.159 0.000 0.993 15 T CA -0.674 61.268 62.100 -0.263 0.000 0.975 15 T CB 1.712 70.471 68.868 -0.182 0.000 0.981 15 T HN 0.317 nan 8.240 nan 0.000 0.439 16 Q N 3.237 122.953 119.800 -0.139 0.000 2.333 16 Q HA 0.568 4.908 4.340 0.000 0.000 0.265 16 Q C 0.660 176.660 176.000 -0.000 0.000 0.989 16 Q CA 0.804 56.569 55.803 -0.064 0.000 0.842 16 Q CB 1.016 29.717 28.738 -0.061 0.000 1.262 16 Q HN 1.395 nan 8.270 nan 0.000 0.451 17 G N 4.168 112.974 108.800 0.010 0.000 2.645 17 G HA2 -0.306 3.654 3.960 0.000 0.000 0.246 17 G HA3 -0.306 3.654 3.960 0.000 0.000 0.246 17 G C 0.109 175.035 174.900 0.043 0.000 1.322 17 G CA 0.169 45.289 45.100 0.035 0.000 0.898 17 G HN 0.741 nan 8.290 nan 0.000 0.573 18 R N 0.013 120.548 120.500 0.059 0.000 2.397 18 R HA 0.258 4.598 4.340 0.000 0.000 0.241 18 R C 1.894 178.249 176.300 0.091 0.000 0.914 18 R CA 0.703 56.843 56.100 0.066 0.000 1.071 18 R CB 0.576 30.908 30.300 0.053 0.000 1.116 18 R HN 0.567 nan 8.270 nan 0.000 0.524 19 E N 0.336 120.604 120.200 0.114 0.000 2.045 19 E HA 0.037 4.387 4.350 0.000 0.000 0.190 19 E C -0.195 176.515 176.600 0.183 0.000 0.968 19 E CA 0.745 57.239 56.400 0.157 0.000 0.813 19 E CB 0.267 30.077 29.700 0.182 0.000 0.780 19 E HN 0.173 nan 8.360 nan 0.000 0.455 20 Y N -0.498 119.800 120.300 -0.004 0.000 2.361 20 Y HA 0.560 5.110 4.550 0.000 0.000 0.332 20 Y C -0.411 175.347 175.900 -0.237 0.000 1.101 20 Y CA -0.845 57.144 58.100 -0.185 0.000 1.137 20 Y CB 1.626 40.025 38.460 -0.102 0.000 1.207 20 Y HN 0.030 nan 8.280 nan 0.000 0.463 21 G N 5.296 114.180 108.800 0.140 0.000 2.513 21 G HA2 0.246 4.206 3.960 0.000 0.000 0.282 21 G HA3 0.246 4.206 3.960 0.000 0.000 0.282 21 G C -1.915 172.634 174.900 -0.584 0.000 1.397 21 G CA -0.654 44.243 45.100 -0.338 0.000 1.291 21 G HN 0.654 nan 8.290 nan 0.000 0.596 22 E N 0.658 120.386 120.200 -0.787 0.000 2.283 22 E HA 0.614 4.964 4.350 0.000 0.000 0.271 22 E C -1.141 174.931 176.600 -0.880 0.000 1.031 22 E CA -0.445 55.613 56.400 -0.571 0.000 0.868 22 E CB 1.707 31.154 29.700 -0.420 0.000 1.094 22 E HN 0.355 nan 8.360 nan 0.000 0.401 23 F N 1.121 120.961 119.950 -0.182 0.000 2.745 23 F HA 0.260 4.787 4.527 0.000 0.000 0.343 23 F C -0.536 175.077 175.800 -0.311 0.000 1.196 23 F CA -0.867 56.948 58.000 -0.307 0.000 1.021 23 F CB 1.128 39.950 39.000 -0.297 0.000 1.297 23 F HN 0.097 nan 8.300 nan 0.000 0.486 24 V N 4.276 124.065 119.914 -0.209 0.000 2.713 24 V HA 0.617 4.737 4.120 0.000 0.000 0.307 24 V C -0.655 175.312 176.094 -0.211 0.000 1.052 24 V CA -0.884 61.328 62.300 -0.147 0.000 0.967 24 V CB 2.269 34.032 31.823 -0.100 0.000 1.019 24 V HN 0.646 nan 8.190 nan 0.000 0.459 25 L N 3.909 125.075 121.223 -0.095 0.000 2.676 25 L HA 0.634 4.974 4.340 0.000 0.000 0.262 25 L C -0.986 175.892 176.870 0.013 0.000 0.965 25 L CA 0.119 54.935 54.840 -0.040 0.000 0.920 25 L CB 1.215 43.274 42.059 -0.000 0.000 1.260 25 L HN 0.862 nan 8.230 nan 0.000 0.422 26 E N 5.419 125.629 120.200 0.017 0.000 2.430 26 E HA 0.619 4.969 4.350 0.000 0.000 0.279 26 E C -3.100 173.510 176.600 0.017 0.000 1.003 26 E CA -1.945 54.468 56.400 0.021 0.000 0.801 26 E CB 2.778 32.489 29.700 0.019 0.000 1.313 26 E HN 0.243 nan 8.360 nan 0.000 0.459 27 P HA 0.460 nan 4.420 nan 0.000 0.278 27 P C -0.790 176.511 177.300 0.002 0.000 1.266 27 P CA -0.493 62.613 63.100 0.010 0.000 0.807 27 P CB 0.737 32.439 31.700 0.004 0.000 1.094 28 L N 0.505 121.734 121.223 0.010 0.000 2.393 28 L HA 0.310 4.650 4.340 0.000 0.000 0.260 28 L C 0.789 177.662 176.870 0.005 0.000 1.002 28 L CA -0.954 53.884 54.840 -0.004 0.000 0.818 28 L CB 2.117 44.214 42.059 0.063 0.000 1.369 28 L HN 0.332 nan 8.230 nan 0.000 0.412 29 E N 0.956 121.130 120.200 -0.043 0.000 4.520 29 E HA -0.028 4.322 4.350 0.000 0.000 0.569 29 E C -0.200 176.454 176.600 0.090 0.000 1.225 29 E CA 0.013 56.414 56.400 0.001 0.000 3.810 29 E CB 0.171 29.840 29.700 -0.051 0.000 1.842 29 E HN 0.289 nan 8.360 nan 0.000 0.397 30 R N -0.503 120.069 120.500 0.119 0.000 2.221 30 R HA 0.310 4.650 4.340 0.000 0.000 0.327 30 R C 0.129 176.533 176.300 0.173 0.000 1.033 30 R CA 0.779 56.953 56.100 0.123 0.000 0.887 30 R CB 0.291 30.643 30.300 0.087 0.000 1.057 30 R HN 0.602 nan 8.270 nan 0.000 0.455 31 G N 3.892 112.775 108.800 0.138 0.000 2.338 31 G HA2 -0.304 3.656 3.960 0.000 0.000 0.296 31 G HA3 -0.304 3.656 3.960 0.000 0.000 0.296 31 G C 0.018 174.986 174.900 0.112 0.000 1.040 31 G CA 0.598 45.764 45.100 0.109 0.000 1.004 31 G HN 0.656 nan 8.290 nan 0.000 0.509 32 F N -0.135 119.830 119.950 0.025 0.000 2.653 32 F HA 0.300 4.827 4.527 0.000 0.000 0.288 32 F C 2.480 178.277 175.800 -0.006 0.000 1.121 32 F CA 1.177 59.181 58.000 0.006 0.000 1.384 32 F CB 0.054 39.053 39.000 -0.002 0.000 1.115 32 F HN 0.232 nan 8.300 nan 0.000 0.599 33 G N -0.183 108.732 108.800 0.193 0.000 2.469 33 G HA2 -0.248 3.712 3.960 0.000 0.000 0.220 33 G HA3 -0.248 3.712 3.960 0.000 0.000 0.220 33 G C 1.801 176.707 174.900 0.010 0.000 1.136 33 G CA 1.345 46.513 45.100 0.113 0.000 0.759 33 G HN 0.270 nan 8.290 nan 0.000 0.562 34 V N 0.748 120.728 119.914 0.110 0.000 2.379 34 V HA -0.127 3.993 4.120 0.000 0.000 0.245 34 V C 3.167 179.211 176.094 -0.082 0.000 1.044 34 V CA 2.421 64.818 62.300 0.161 0.000 1.036 34 V CB -0.561 31.380 31.823 0.197 0.000 0.664 34 V HN 0.434 nan 8.190 nan 0.000 0.453 35 T N 0.458 114.893 114.554 -0.198 0.000 2.778 35 T HA -0.167 4.183 4.350 0.000 0.000 0.269 35 T C 1.668 176.189 174.700 -0.299 0.000 1.050 35 T CA 1.712 63.591 62.100 -0.369 0.000 1.137 35 T CB -0.153 68.178 68.868 -0.896 0.000 0.860 35 T HN 0.337 nan 8.240 nan 0.000 0.468 36 L N -0.109 120.968 121.223 -0.243 0.000 2.262 36 L HA 0.255 4.595 4.340 0.000 0.000 0.197 36 L C 3.119 179.778 176.870 -0.350 0.000 1.073 36 L CA 0.869 55.595 54.840 -0.190 0.000 0.800 36 L CB -1.211 40.820 42.059 -0.046 0.000 0.987 36 L HN 0.289 nan 8.230 nan 0.000 0.470 37 G N 0.530 108.908 108.800 -0.703 0.000 2.513 37 G HA2 -0.360 3.600 3.960 0.000 0.000 0.219 37 G HA3 -0.360 3.600 3.960 0.000 0.000 0.219 37 G C 1.348 175.721 174.900 -0.879 0.000 1.160 37 G CA 1.205 45.508 45.100 -1.328 0.000 0.767 37 G HN 0.365 nan 8.290 nan 0.000 0.571 38 N N 1.071 119.462 118.700 -0.514 0.000 2.058 38 N HA -0.074 4.666 4.740 0.000 0.000 0.191 38 N C -0.203 175.309 175.510 0.003 0.000 1.037 38 N CA 1.486 54.579 53.050 0.072 0.000 0.848 38 N CB -0.489 38.100 38.487 0.169 0.000 1.021 38 N HN 0.162 nan 8.380 nan 0.000 0.422 39 P HA -0.109 nan 4.420 nan 0.000 0.214 39 P C 1.687 178.977 177.300 -0.016 0.000 1.163 39 P CA 1.078 64.163 63.100 -0.026 0.000 0.883 39 P CB -0.156 31.519 31.700 -0.042 0.000 0.788 40 L N -0.804 120.385 121.223 -0.056 0.000 2.043 40 L HA -0.239 4.101 4.340 0.000 0.000 0.212 40 L C 2.828 179.698 176.870 0.001 0.000 1.075 40 L CA 1.819 56.633 54.840 -0.043 0.000 0.752 40 L CB -0.950 41.053 42.059 -0.093 0.000 0.891 40 L HN -0.004 nan 8.230 nan 0.000 0.432 41 R N 0.926 121.442 120.500 0.027 0.000 2.080 41 R HA -0.187 4.153 4.340 0.000 0.000 0.236 41 R C 2.470 178.821 176.300 0.084 0.000 1.137 41 R CA 1.662 57.821 56.100 0.100 0.000 0.943 41 R CB -0.208 30.210 30.300 0.196 0.000 0.846 41 R HN 0.280 nan 8.270 nan 0.000 0.431 42 R N 0.032 120.574 120.500 0.071 0.000 2.117 42 R HA -0.129 4.211 4.340 0.000 0.000 0.243 42 R C 2.321 178.654 176.300 0.056 0.000 1.143 42 R CA 1.547 57.683 56.100 0.060 0.000 0.968 42 R CB -0.255 30.073 30.300 0.046 0.000 0.863 42 R HN 0.308 nan 8.270 nan 0.000 0.444 43 I N 0.628 121.227 120.570 0.050 0.000 2.193 43 I HA -0.193 3.977 4.170 0.000 0.000 0.240 43 I C 2.277 178.427 176.117 0.055 0.000 1.084 43 I CA 1.136 62.469 61.300 0.054 0.000 1.365 43 I CB -0.942 37.087 38.000 0.047 0.000 1.064 43 I HN 0.147 nan 8.210 nan 0.000 0.410 44 L N 0.006 121.257 121.223 0.048 0.000 2.270 44 L HA -0.234 4.106 4.340 0.000 0.000 0.217 44 L C 2.315 179.230 176.870 0.074 0.000 1.107 44 L CA 1.340 56.212 54.840 0.054 0.000 0.772 44 L CB -0.355 41.737 42.059 0.056 0.000 0.902 44 L HN 0.217 nan 8.230 nan 0.000 0.439 45 L N -2.656 118.613 121.223 0.077 0.000 2.362 45 L HA 0.015 4.355 4.340 0.000 0.000 0.204 45 L C 2.486 179.404 176.870 0.080 0.000 1.060 45 L CA 0.893 55.782 54.840 0.082 0.000 0.827 45 L CB -0.239 41.868 42.059 0.080 0.000 1.027 45 L HN 0.239 nan 8.230 nan 0.000 0.474 46 S N -1.419 114.324 115.700 0.073 0.000 2.371 46 S HA -0.049 4.421 4.470 0.000 0.000 0.219 46 S C 2.035 176.683 174.600 0.078 0.000 1.040 46 S CA 0.753 58.998 58.200 0.075 0.000 0.958 46 S CB -0.464 62.774 63.200 0.064 0.000 0.860 46 S HN 0.259 nan 8.310 nan 0.000 0.487 47 S N 2.350 118.094 115.700 0.074 0.000 2.368 47 S HA 0.176 4.646 4.470 0.000 0.000 0.224 47 S C 1.028 175.664 174.600 0.060 0.000 1.029 47 S CA 0.528 58.773 58.200 0.075 0.000 0.988 47 S CB -0.763 62.487 63.200 0.083 0.000 0.838 47 S HN 0.483 nan 8.310 nan 0.000 0.462 48 I N 4.225 124.828 120.570 0.055 0.000 2.692 48 I HA 0.108 4.278 4.170 0.000 0.000 0.284 48 I C -2.162 173.981 176.117 0.042 0.000 1.159 48 I CA -1.641 59.684 61.300 0.043 0.000 1.423 48 I CB 0.448 38.475 38.000 0.044 0.000 1.380 48 I HN 0.104 nan 8.210 nan 0.000 0.580 49 P HA 0.381 nan 4.420 nan 0.000 0.290 49 P C -0.509 176.782 177.300 -0.015 0.000 1.275 49 P CA -0.133 62.949 63.100 -0.029 0.000 0.841 49 P CB 2.280 33.944 31.700 -0.060 0.000 1.042 50 G N 1.082 109.868 108.800 -0.023 0.000 2.933 50 G HA2 0.699 4.659 3.960 0.000 0.000 0.203 50 G HA3 0.699 4.659 3.960 0.000 0.000 0.203 50 G C -1.245 173.705 174.900 0.083 0.000 1.170 50 G CA -0.428 44.693 45.100 0.034 0.000 0.880 50 G HN 0.671 nan 8.290 nan 0.000 0.573 51 T N -2.817 111.852 114.554 0.191 0.000 2.933 51 T HA 0.854 5.204 4.350 0.000 0.000 0.305 51 T C -0.668 174.154 174.700 0.202 0.000 1.092 51 T CA 0.036 62.270 62.100 0.224 0.000 1.008 51 T CB 1.806 70.561 68.868 -0.188 0.000 1.102 51 T HN 2.130 nan 8.240 nan 0.000 0.469 52 A N 1.616 124.534 122.820 0.162 0.000 2.594 52 A HA 0.656 4.976 4.320 0.000 0.000 0.296 52 A C -0.648 176.878 177.584 -0.098 0.000 1.061 52 A CA -0.907 51.042 52.037 -0.146 0.000 0.689 52 A CB 1.326 19.996 19.000 -0.549 0.000 1.280 52 A HN 1.084 nan 8.150 nan 0.000 0.406 53 V N 2.046 121.907 119.914 -0.088 0.000 2.458 53 V HA 0.127 4.247 4.120 0.000 0.000 0.287 53 V C 1.317 177.394 176.094 -0.028 0.000 1.009 53 V CA 1.365 63.648 62.300 -0.029 0.000 1.091 53 V CB 0.493 32.307 31.823 -0.015 0.000 0.960 53 V HN 1.029 nan 8.190 nan 0.000 0.476 54 T N 2.788 117.378 114.554 0.059 0.000 3.037 54 T HA 0.142 4.492 4.350 0.000 0.000 0.252 54 T C 0.638 175.439 174.700 0.169 0.000 1.073 54 T CA 0.957 63.160 62.100 0.172 0.000 1.091 54 T CB 0.185 69.205 68.868 0.253 0.000 0.935 54 T HN 0.671 nan 8.240 nan 0.000 0.488 55 S N -0.365 115.386 115.700 0.085 0.000 2.565 55 S HA 0.673 5.143 4.470 0.000 0.000 0.269 55 S C -1.959 172.682 174.600 0.069 0.000 1.153 55 S CA -0.592 57.639 58.200 0.051 0.000 0.835 55 S CB 1.622 64.829 63.200 0.012 0.000 1.122 55 S HN -0.039 nan 8.310 nan 0.000 0.462 56 V N 2.987 122.944 119.914 0.070 0.000 2.971 56 V HA 0.598 4.718 4.120 0.000 0.000 0.309 56 V C -1.732 174.443 176.094 0.134 0.000 1.130 56 V CA -0.662 61.698 62.300 0.099 0.000 0.964 56 V CB 2.022 33.884 31.823 0.065 0.000 1.029 56 V HN 0.889 nan 8.190 nan 0.000 0.427 57 Y N 4.476 124.785 120.300 0.014 0.000 2.373 57 Y HA 0.621 5.171 4.550 0.000 0.000 0.327 57 Y C -0.766 175.132 175.900 -0.003 0.000 1.036 57 Y CA -0.834 57.265 58.100 -0.002 0.000 1.265 57 Y CB 0.914 39.375 38.460 0.002 0.000 1.108 57 Y HN 0.480 nan 8.280 nan 0.000 0.471 58 I N 5.027 125.417 120.570 -0.301 0.000 2.472 58 I HA 0.151 4.321 4.170 0.000 0.000 0.290 58 I C 1.237 177.051 176.117 -0.506 0.000 1.016 58 I CA -0.037 61.120 61.300 -0.240 0.000 1.348 58 I CB 1.404 39.289 38.000 -0.191 0.000 1.417 58 I HN 0.754 nan 8.210 nan 0.000 0.521 59 E N 2.497 122.585 120.200 -0.186 0.000 2.047 59 E HA -0.183 4.167 4.350 0.000 0.000 0.191 59 E C 0.576 177.060 176.600 -0.194 0.000 0.987 59 E CA 1.236 57.574 56.400 -0.104 0.000 0.799 59 E CB 0.278 30.059 29.700 0.134 0.000 0.752 59 E HN 0.568 nan 8.360 nan 0.000 0.449 60 D N 0.367 120.678 120.400 -0.149 0.000 2.348 60 D HA 0.014 4.654 4.640 0.000 0.000 0.211 60 D C 0.137 176.328 176.300 -0.183 0.000 0.998 60 D CA 0.137 54.062 54.000 -0.126 0.000 0.873 60 D CB 0.577 41.331 40.800 -0.078 0.000 0.925 60 D HN -0.105 nan 8.370 nan 0.000 0.524 61 V N 1.738 121.500 119.914 -0.254 0.000 2.583 61 V HA 0.048 4.168 4.120 0.000 0.000 0.287 61 V C 1.303 177.207 176.094 -0.317 0.000 1.051 61 V CA -0.064 62.068 62.300 -0.280 0.000 1.010 61 V CB 1.643 33.308 31.823 -0.264 0.000 0.988 61 V HN -0.079 nan 8.190 nan 0.000 0.478 62 L N 3.928 124.972 121.223 -0.298 0.000 2.435 62 L HA 0.257 4.597 4.340 0.000 0.000 0.195 62 L C 1.056 177.832 176.870 -0.156 0.000 1.072 62 L CA 0.690 55.412 54.840 -0.196 0.000 0.833 62 L CB -0.525 41.482 42.059 -0.086 0.000 1.081 62 L HN 0.819 nan 8.230 nan 0.000 0.485 63 H N -1.204 117.794 119.070 -0.119 0.000 2.615 63 H HA 0.329 4.885 4.556 0.000 0.000 0.346 63 H C 0.069 175.232 175.328 -0.274 0.000 1.200 63 H CA -0.609 55.331 56.048 -0.179 0.000 1.264 63 H CB 1.565 31.256 29.762 -0.117 0.000 1.699 63 H HN 0.072 nan 8.280 nan 0.000 0.567 64 E N 0.713 120.695 120.200 -0.365 0.000 2.274 64 E HA -0.053 4.297 4.350 0.000 0.000 0.194 64 E C 0.120 176.489 176.600 -0.384 0.000 0.996 64 E CA 0.413 56.512 56.400 -0.503 0.000 0.840 64 E CB 0.001 29.255 29.700 -0.742 0.000 0.772 64 E HN 0.561 nan 8.360 nan 0.000 0.491 65 F N 0.807 120.901 119.950 0.241 0.000 2.701 65 F HA 0.194 4.721 4.527 -0.000 0.000 0.295 65 F C 0.429 176.339 175.800 0.183 0.000 1.165 65 F CA -0.879 57.241 58.000 0.201 0.000 1.399 65 F CB 0.479 39.577 39.000 0.164 0.000 0.996 65 F HN -0.158 nan 8.300 nan 0.000 0.513 66 S N -0.852 114.909 115.700 0.103 0.000 2.730 66 S HA 0.516 4.986 4.470 0.000 0.000 0.284 66 S C -0.022 174.577 174.600 -0.002 0.000 1.153 66 S CA -0.737 57.449 58.200 -0.023 0.000 0.995 66 S CB 1.975 64.994 63.200 -0.301 0.000 1.058 66 S HN 0.120 nan 8.310 nan 0.000 0.552 67 T N 0.659 115.206 114.554 -0.011 0.000 2.861 67 T HA 0.612 4.962 4.350 0.000 0.000 0.287 67 T C -1.017 173.666 174.700 -0.028 0.000 1.003 67 T CA -0.655 61.441 62.100 -0.006 0.000 0.977 67 T CB 0.139 69.017 68.868 0.016 0.000 0.996 67 T HN 0.468 nan 8.240 nan 0.000 0.448 68 I N 6.486 127.039 120.570 -0.028 0.000 2.331 68 I HA 0.358 4.528 4.170 0.000 0.000 0.292 68 I C -2.050 174.055 176.117 -0.020 0.000 0.998 68 I CA -2.554 58.725 61.300 -0.034 0.000 1.267 68 I CB 1.827 39.802 38.000 -0.041 0.000 1.386 68 I HN 0.471 nan 8.210 nan 0.000 0.476 69 P HA 0.063 nan 4.420 nan 0.000 0.268 69 P C 0.871 178.165 177.300 -0.010 0.000 1.208 69 P CA 0.396 63.489 63.100 -0.011 0.000 0.777 69 P CB 0.569 32.262 31.700 -0.012 0.000 0.875 70 G N 0.320 109.117 108.800 -0.005 0.000 2.196 70 G HA2 -0.227 3.733 3.960 0.000 0.000 0.268 70 G HA3 -0.227 3.733 3.960 0.000 0.000 0.268 70 G C -0.050 174.850 174.900 -0.000 0.000 0.975 70 G CA 0.270 45.368 45.100 -0.003 0.000 0.648 70 G HN 0.535 nan 8.290 nan 0.000 0.538 71 V N 1.363 121.277 119.914 0.000 0.000 2.326 71 V HA 0.395 4.515 4.120 0.000 0.000 0.281 71 V C 1.442 177.544 176.094 0.014 0.000 1.015 71 V CA 0.032 62.337 62.300 0.007 0.000 0.823 71 V CB 1.416 33.239 31.823 0.000 0.000 1.009 71 V HN 0.364 nan 8.190 nan 0.000 0.436 72 K N 3.577 123.991 120.400 0.023 0.000 2.001 72 K HA -0.139 4.181 4.320 0.000 0.000 0.214 72 K C 0.901 177.511 176.600 0.017 0.000 1.050 72 K CA 1.488 57.787 56.287 0.020 0.000 0.934 72 K CB 0.207 32.723 32.500 0.026 0.000 0.718 72 K HN 0.813 nan 8.250 nan 0.000 0.443 73 E N 2.255 122.469 120.200 0.023 0.000 2.422 73 E HA 0.000 4.350 4.350 0.000 0.000 0.260 73 E C -0.467 176.144 176.600 0.018 0.000 1.108 73 E CA 0.051 56.462 56.400 0.018 0.000 0.943 73 E CB 0.289 30.005 29.700 0.027 0.000 0.961 73 E HN 0.332 nan 8.360 nan 0.000 0.443 74 D N -0.158 120.255 120.400 0.022 0.000 2.268 74 D HA 0.185 4.825 4.640 0.000 0.000 0.249 74 D C 1.066 177.381 176.300 0.024 0.000 1.008 74 D CA -0.850 53.166 54.000 0.027 0.000 0.939 74 D CB 0.950 41.778 40.800 0.045 0.000 1.170 74 D HN 0.093 nan 8.370 nan 0.000 0.468 75 V N 0.818 120.740 119.914 0.012 0.000 2.250 75 V HA -0.302 3.818 4.120 0.000 0.000 0.253 75 V C 2.219 178.320 176.094 0.013 0.000 1.065 75 V CA 2.110 64.405 62.300 -0.009 0.000 1.039 75 V CB -0.665 31.128 31.823 -0.050 0.000 0.647 75 V HN 0.619 nan 8.190 nan 0.000 0.446 76 V N -0.867 119.078 119.914 0.052 0.000 2.490 76 V HA -0.263 3.857 4.120 0.000 0.000 0.250 76 V C 2.254 178.382 176.094 0.057 0.000 1.061 76 V CA 2.126 64.472 62.300 0.076 0.000 1.064 76 V CB -0.789 31.131 31.823 0.161 0.000 0.670 76 V HN 0.586 nan 8.190 nan 0.000 0.461 77 E N 0.204 120.432 120.200 0.046 0.000 2.107 77 E HA -0.079 4.271 4.350 0.000 0.000 0.191 77 E C 2.107 178.726 176.600 0.031 0.000 0.982 77 E CA 1.071 57.490 56.400 0.032 0.000 0.809 77 E CB -0.109 29.604 29.700 0.021 0.000 0.756 77 E HN 0.657 nan 8.360 nan 0.000 0.459 78 I N 0.847 121.437 120.570 0.033 0.000 2.233 78 I HA -0.213 3.957 4.170 0.000 0.000 0.243 78 I C 2.322 178.465 176.117 0.043 0.000 1.093 78 I CA 0.674 62.000 61.300 0.042 0.000 1.380 78 I CB -0.475 37.546 38.000 0.036 0.000 1.067 78 I HN 0.190 nan 8.210 nan 0.000 0.413 79 I N -0.370 120.218 120.570 0.030 0.000 2.423 79 I HA -0.240 3.930 4.170 0.000 0.000 0.254 79 I C 2.262 178.395 176.117 0.027 0.000 1.151 79 I CA 1.705 63.021 61.300 0.027 0.000 1.421 79 I CB -0.765 37.240 38.000 0.009 0.000 1.079 79 I HN 0.177 nan 8.210 nan 0.000 0.431 80 L N 0.514 121.755 121.223 0.030 0.000 2.095 80 L HA -0.089 4.251 4.340 0.000 0.000 0.204 80 L C 2.161 179.047 176.870 0.027 0.000 1.080 80 L CA 1.389 56.245 54.840 0.027 0.000 0.759 80 L CB -0.339 41.738 42.059 0.030 0.000 0.914 80 L HN 0.262 nan 8.230 nan 0.000 0.439 81 N N -0.521 118.202 118.700 0.038 0.000 2.309 81 N HA -0.156 4.584 4.740 0.000 0.000 0.182 81 N C 1.748 177.292 175.510 0.057 0.000 1.018 81 N CA 0.877 53.957 53.050 0.050 0.000 0.876 81 N CB -0.044 38.485 38.487 0.071 0.000 0.972 81 N HN 0.266 nan 8.380 nan 0.000 0.434 82 L N 0.692 121.949 121.223 0.057 0.000 2.156 82 L HA -0.079 4.261 4.340 0.000 0.000 0.208 82 L C 1.688 178.570 176.870 0.021 0.000 1.095 82 L CA 0.981 55.857 54.840 0.060 0.000 0.770 82 L CB -0.097 42.005 42.059 0.071 0.000 0.914 82 L HN 0.188 nan 8.230 nan 0.000 0.439 83 K N -0.300 120.100 120.400 0.001 0.000 2.280 83 K HA -0.215 4.105 4.320 0.000 0.000 0.202 83 K C 1.705 178.292 176.600 -0.022 0.000 1.047 83 K CA 1.050 57.317 56.287 -0.033 0.000 0.942 83 K CB -0.028 32.448 32.500 -0.040 0.000 0.739 83 K HN 0.287 nan 8.250 nan 0.000 0.457 84 E N 0.835 121.038 120.200 0.005 0.000 2.285 84 E HA -0.058 4.292 4.350 0.000 0.000 0.194 84 E C 0.086 176.695 176.600 0.016 0.000 0.997 84 E CA -0.041 56.367 56.400 0.014 0.000 0.845 84 E CB 0.196 29.912 29.700 0.028 0.000 0.782 84 E HN 0.049 nan 8.360 nan 0.000 0.491 85 L N 1.043 122.277 121.223 0.019 0.000 2.462 85 L HA 0.127 4.467 4.340 0.000 0.000 0.272 85 L C -0.596 176.267 176.870 -0.011 0.000 1.166 85 L CA 0.124 54.974 54.840 0.016 0.000 0.880 85 L CB 1.250 43.322 42.059 0.023 0.000 1.142 85 L HN -0.186 nan 8.230 nan 0.000 0.473 86 V N 7.605 127.514 119.914 -0.009 0.000 2.357 86 V HA 0.662 4.782 4.120 0.000 0.000 0.284 86 V C -0.328 175.739 176.094 -0.046 0.000 1.018 86 V CA -0.027 62.258 62.300 -0.025 0.000 0.841 86 V CB 1.547 33.367 31.823 -0.006 0.000 0.991 86 V HN 0.885 nan 8.190 nan 0.000 0.437 87 V N 4.976 124.838 119.914 -0.086 0.000 3.096 87 V HA 0.815 4.935 4.120 0.000 0.000 0.319 87 V C -0.426 175.550 176.094 -0.197 0.000 1.103 87 V CA -0.970 61.260 62.300 -0.117 0.000 1.016 87 V CB 1.932 33.684 31.823 -0.118 0.000 1.090 87 V HN 1.051 nan 8.190 nan 0.000 0.449 88 R N 2.370 122.758 120.500 -0.186 0.000 2.569 88 R HA 0.410 4.750 4.340 0.000 0.000 0.293 88 R C -1.933 174.297 176.300 -0.117 0.000 1.186 88 R CA -0.389 55.575 56.100 -0.226 0.000 0.956 88 R CB 1.305 31.548 30.300 -0.095 0.000 1.196 88 R HN 0.837 nan 8.270 nan 0.000 0.444 89 F N 2.612 122.566 119.950 0.006 0.000 2.403 89 F HA 0.437 4.964 4.527 0.000 0.000 0.326 89 F C 0.942 176.743 175.800 0.003 0.000 1.081 89 F CA -1.164 56.837 58.000 0.000 0.000 1.041 89 F CB 0.788 39.785 39.000 -0.004 0.000 1.234 89 F HN 0.250 nan 8.300 nan 0.000 0.503 90 L N 0.380 121.750 121.223 0.245 0.000 2.416 90 L HA 0.189 4.529 4.340 0.000 0.000 0.216 90 L C 0.066 177.008 176.870 0.120 0.000 1.098 90 L CA 0.573 55.496 54.840 0.138 0.000 0.840 90 L CB -0.349 41.762 42.059 0.086 0.000 0.981 90 L HN 0.808 nan 8.230 nan 0.000 0.462 91 N N -2.105 116.664 118.700 0.115 0.000 2.396 91 N HA 0.278 5.018 4.740 0.000 0.000 0.275 91 N C -2.315 173.206 175.510 0.019 0.000 1.218 91 N CA -1.454 51.631 53.050 0.058 0.000 0.812 91 N CB 1.817 40.318 38.487 0.023 0.000 1.592 91 N HN -0.402 nan 8.380 nan 0.000 0.480 92 P HA -0.238 nan 4.420 nan 0.000 0.219 92 P C 1.112 178.363 177.300 -0.081 0.000 1.153 92 P CA 1.412 64.499 63.100 -0.022 0.000 0.865 92 P CB 0.100 31.793 31.700 -0.013 0.000 0.788 93 S N -1.534 114.120 115.700 -0.076 0.000 2.441 93 S HA -0.162 4.308 4.470 0.000 0.000 0.242 93 S C 0.697 175.196 174.600 -0.169 0.000 1.018 93 S CA 0.870 59.013 58.200 -0.096 0.000 0.988 93 S CB -0.855 62.304 63.200 -0.068 0.000 0.778 93 S HN -0.020 nan 8.310 nan 0.000 0.498 94 L N 1.998 123.057 121.223 -0.273 0.000 2.287 94 L HA 0.409 4.749 4.340 0.000 0.000 0.280 94 L C 0.964 177.403 176.870 -0.719 0.000 1.055 94 L CA -0.166 54.358 54.840 -0.527 0.000 0.863 94 L CB 1.315 42.954 42.059 -0.700 0.000 1.245 94 L HN 0.131 nan 8.230 nan 0.000 0.432 95 Q N 0.430 119.979 119.800 -0.418 0.000 2.287 95 Q HA 0.107 4.447 4.340 0.000 0.000 0.201 95 Q C 0.588 176.461 176.000 -0.212 0.000 0.946 95 Q CA 0.624 56.267 55.803 -0.267 0.000 0.868 95 Q CB 0.630 29.291 28.738 -0.130 0.000 0.967 95 Q HN 0.576 nan 8.270 nan 0.000 0.516 96 T N 0.229 114.672 114.554 -0.185 0.000 2.906 96 T HA 0.501 4.851 4.350 0.000 0.000 0.302 96 T C -1.209 173.434 174.700 -0.094 0.000 1.002 96 T CA -0.589 61.466 62.100 -0.074 0.000 0.988 96 T CB 1.005 69.863 68.868 -0.016 0.000 0.972 96 T HN -0.117 nan 8.240 nan 0.000 0.447 97 V N 5.182 125.064 119.914 -0.055 0.000 2.398 97 V HA 0.503 4.623 4.120 0.000 0.000 0.286 97 V C 0.512 176.611 176.094 0.009 0.000 1.026 97 V CA -0.697 61.581 62.300 -0.037 0.000 0.868 97 V CB 1.873 33.687 31.823 -0.014 0.000 0.982 97 V HN 1.001 nan 8.190 nan 0.000 0.443 98 T N 6.671 121.225 114.554 0.000 0.000 2.753 98 T HA 0.536 4.886 4.350 0.000 0.000 0.297 98 T C -0.314 174.399 174.700 0.021 0.000 0.981 98 T CA -0.305 61.804 62.100 0.016 0.000 0.956 98 T CB 0.489 69.369 68.868 0.019 0.000 0.936 98 T HN 0.212 nan 8.240 nan 0.000 0.463 99 L N 4.154 125.365 121.223 -0.020 0.000 2.326 99 L HA 0.515 4.855 4.340 0.000 0.000 0.278 99 L C -0.219 176.847 176.870 0.327 0.000 1.092 99 L CA -0.205 54.611 54.840 -0.039 0.000 0.810 99 L CB 0.591 42.281 42.059 -0.616 0.000 1.153 99 L HN 0.470 nan 8.230 nan 0.000 0.439 100 L N 4.207 125.706 121.223 0.460 0.000 2.342 100 L HA 0.708 5.048 4.340 0.000 0.000 0.271 100 L C -0.721 176.313 176.870 0.272 0.000 1.008 100 L CA -0.169 54.900 54.840 0.382 0.000 0.818 100 L CB 1.798 43.961 42.059 0.173 0.000 1.296 100 L HN 0.421 nan 8.230 nan 0.000 0.427 101 L N 2.805 123.985 121.223 -0.071 0.000 2.565 101 L HA 0.506 4.846 4.340 0.000 0.000 0.261 101 L C -1.452 175.291 176.870 -0.211 0.000 0.932 101 L CA -0.535 54.092 54.840 -0.355 0.000 0.878 101 L CB 1.954 43.343 42.059 -1.117 0.000 1.333 101 L HN 0.629 nan 8.230 nan 0.000 0.409 102 K N 3.723 124.035 120.400 -0.146 0.000 2.565 102 K HA 0.834 5.154 4.320 0.000 0.000 0.249 102 K C -1.725 174.822 176.600 -0.088 0.000 0.958 102 K CA -0.319 55.914 56.287 -0.091 0.000 0.806 102 K CB 2.139 34.614 32.500 -0.042 0.000 1.194 102 K HN 0.643 nan 8.250 nan 0.000 0.434 103 A N 3.537 126.307 122.820 -0.085 0.000 2.475 103 A HA 0.606 4.926 4.320 0.000 0.000 0.301 103 A C -1.320 176.233 177.584 -0.051 0.000 1.059 103 A CA -0.674 51.321 52.037 -0.071 0.000 0.710 103 A CB 1.684 20.631 19.000 -0.089 0.000 1.288 103 A HN 0.725 nan 8.150 nan 0.000 0.408 104 E N 0.173 120.350 120.200 -0.039 0.000 2.359 104 E HA 0.606 4.956 4.350 0.000 0.000 0.266 104 E C 0.465 177.049 176.600 -0.026 0.000 0.920 104 E CA 0.231 56.613 56.400 -0.030 0.000 0.788 104 E CB 2.193 31.880 29.700 -0.022 0.000 1.279 104 E HN 1.774 nan 8.360 nan 0.000 0.438 105 G N 1.927 110.715 108.800 -0.020 0.000 2.641 105 G HA2 -0.229 3.731 3.960 0.000 0.000 0.254 105 G HA3 -0.229 3.731 3.960 0.000 0.000 0.254 105 G C -2.124 172.766 174.900 -0.017 0.000 1.315 105 G CA -0.558 44.532 45.100 -0.016 0.000 0.907 105 G HN 0.475 nan 8.290 nan 0.000 0.572 106 P HA 0.079 nan 4.420 nan 0.000 0.314 106 P C 0.161 177.451 177.300 -0.017 0.000 1.521 106 P CA 1.400 64.493 63.100 -0.011 0.000 0.754 106 P CB -0.748 30.948 31.700 -0.008 0.000 1.692 107 K N -1.119 119.266 120.400 -0.026 0.000 2.267 107 K HA 0.466 4.786 4.320 0.000 0.000 0.246 107 K C -0.450 176.118 176.600 -0.053 0.000 0.954 107 K CA -0.982 55.283 56.287 -0.037 0.000 0.824 107 K CB 2.068 34.544 32.500 -0.041 0.000 1.167 107 K HN -0.060 nan 8.250 nan 0.000 0.431 108 E N 1.505 121.661 120.200 -0.073 0.000 2.289 108 E HA 0.143 4.493 4.350 0.000 0.000 0.278 108 E C -0.665 175.837 176.600 -0.164 0.000 1.032 108 E CA -0.776 55.543 56.400 -0.135 0.000 0.854 108 E CB 1.602 31.208 29.700 -0.157 0.000 1.046 108 E HN 0.262 nan 8.360 nan 0.000 0.409 109 V N 4.670 124.465 119.914 -0.198 0.000 2.348 109 V HA 0.187 4.307 4.120 0.000 0.000 0.270 109 V C 0.233 176.215 176.094 -0.187 0.000 1.037 109 V CA -0.419 61.782 62.300 -0.165 0.000 0.872 109 V CB 0.405 32.150 31.823 -0.131 0.000 1.002 109 V HN 0.540 nan 8.190 nan 0.000 0.464 110 K N 2.817 123.140 120.400 -0.129 0.000 2.258 110 K HA 0.702 5.022 4.320 0.000 0.000 0.236 110 K C 1.215 177.821 176.600 0.009 0.000 1.008 110 K CA -0.391 55.856 56.287 -0.067 0.000 0.869 110 K CB 1.958 34.426 32.500 -0.054 0.000 1.171 110 K HN 0.513 nan 8.250 nan 0.000 0.447 111 A N 1.352 124.225 122.820 0.089 0.000 2.019 111 A HA -0.177 4.143 4.320 0.000 0.000 0.219 111 A C 1.919 179.633 177.584 0.218 0.000 1.164 111 A CA 1.356 53.523 52.037 0.218 0.000 0.644 111 A CB -0.597 18.516 19.000 0.188 0.000 0.805 111 A HN 0.794 nan 8.150 nan 0.000 0.449 112 R N -0.209 120.357 120.500 0.111 0.000 2.237 112 R HA -0.124 4.216 4.340 0.000 0.000 0.219 112 R C 0.257 176.610 176.300 0.088 0.000 1.080 112 R CA 1.698 57.855 56.100 0.095 0.000 0.995 112 R CB -0.771 29.559 30.300 0.052 0.000 0.875 112 R HN 0.308 nan 8.270 nan 0.000 0.462 113 D N 0.357 120.782 120.400 0.041 0.000 2.371 113 D HA 0.034 4.674 4.640 0.000 0.000 0.221 113 D C -0.285 175.993 176.300 -0.037 0.000 0.986 113 D CA 0.475 54.458 54.000 -0.028 0.000 0.899 113 D CB -0.140 40.596 40.800 -0.107 0.000 0.902 113 D HN 0.102 nan 8.370 nan 0.000 0.530 114 F N 0.912 120.869 119.950 0.011 0.000 2.484 114 F HA 0.114 4.641 4.527 0.000 0.000 0.360 114 F C 0.510 176.321 175.800 0.019 0.000 1.101 114 F CA -1.311 56.700 58.000 0.018 0.000 1.251 114 F CB 0.524 39.539 39.000 0.026 0.000 1.132 114 F HN -0.162 nan 8.300 nan 0.000 0.570 115 L N 4.546 125.915 121.223 0.244 0.000 2.462 115 L HA 0.361 4.701 4.340 0.000 0.000 0.272 115 L C -2.605 174.352 176.870 0.146 0.000 1.166 115 L CA -1.879 53.050 54.840 0.148 0.000 0.880 115 L CB -1.039 41.084 42.059 0.106 0.000 1.142 115 L HN 0.263 nan 8.230 nan 0.000 0.473 116 P HA 0.161 nan 4.420 nan 0.000 0.265 116 P C -0.801 176.536 177.300 0.062 0.000 1.187 116 P CA -0.115 63.031 63.100 0.077 0.000 0.766 116 P CB 0.751 32.486 31.700 0.059 0.000 0.820 117 V N 2.227 122.172 119.914 0.052 0.000 2.604 117 V HA 0.404 4.524 4.120 0.000 0.000 0.305 117 V C 1.252 177.368 176.094 0.037 0.000 1.043 117 V CA -0.185 62.139 62.300 0.040 0.000 0.888 117 V CB 1.169 33.014 31.823 0.035 0.000 0.995 117 V HN 0.711 nan 8.190 nan 0.000 0.429 118 A N 2.922 125.759 122.820 0.028 0.000 1.873 118 A HA -0.240 4.080 4.320 0.000 0.000 0.219 118 A C 1.504 179.107 177.584 0.032 0.000 1.269 118 A CA 2.663 54.715 52.037 0.025 0.000 0.671 118 A CB -0.459 18.549 19.000 0.014 0.000 0.842 118 A HN 0.847 nan 8.150 nan 0.000 0.460 119 D N -1.442 118.977 120.400 0.033 0.000 2.328 119 D HA 0.278 4.918 4.640 0.000 0.000 0.221 119 D C -0.269 176.090 176.300 0.098 0.000 1.072 119 D CA 0.135 54.166 54.000 0.052 0.000 0.850 119 D CB 0.391 41.211 40.800 0.033 0.000 0.922 119 D HN 0.117 nan 8.370 nan 0.000 0.516 120 V N 0.607 120.578 119.914 0.096 0.000 2.667 120 V HA 0.327 4.447 4.120 0.000 0.000 0.308 120 V C -0.491 175.648 176.094 0.075 0.000 1.048 120 V CA -0.641 61.738 62.300 0.133 0.000 0.928 120 V CB 2.620 34.537 31.823 0.156 0.000 1.004 120 V HN -0.034 nan 8.190 nan 0.000 0.444 121 E N 4.873 125.107 120.200 0.057 0.000 2.272 121 E HA 0.501 4.851 4.350 0.000 0.000 0.269 121 E C -1.587 175.017 176.600 0.008 0.000 0.877 121 E CA -0.733 55.686 56.400 0.031 0.000 0.755 121 E CB 1.996 31.714 29.700 0.029 0.000 1.192 121 E HN 0.636 nan 8.360 nan 0.000 0.422 122 I N 5.633 126.210 120.570 0.013 0.000 2.307 122 I HA 0.104 4.274 4.170 0.000 0.000 0.289 122 I C 1.068 177.196 176.117 0.018 0.000 1.021 122 I CA -0.638 60.666 61.300 0.006 0.000 1.224 122 I CB 1.212 39.226 38.000 0.024 0.000 1.376 122 I HN 0.610 nan 8.210 nan 0.000 0.470 123 M N 3.108 122.713 119.600 0.009 0.000 2.558 123 M HA 0.071 4.551 4.480 0.000 0.000 0.255 123 M C 0.730 177.047 176.300 0.028 0.000 1.113 123 M CA 0.815 56.127 55.300 0.019 0.000 1.097 123 M CB -1.123 31.485 32.600 0.014 0.000 1.426 123 M HN 0.412 nan 8.290 nan 0.000 0.488 124 N N 1.763 120.481 118.700 0.030 0.000 2.908 124 N HA 0.211 4.951 4.740 0.000 0.000 0.316 124 N C -2.119 173.425 175.510 0.056 0.000 1.619 124 N CA -1.824 51.251 53.050 0.041 0.000 1.045 124 N CB 0.581 39.091 38.487 0.038 0.000 1.357 124 N HN -0.005 nan 8.380 nan 0.000 0.501 125 P HA -0.053 nan 4.420 nan 0.000 0.213 125 P C 0.749 178.083 177.300 0.056 0.000 1.170 125 P CA 1.061 64.197 63.100 0.060 0.000 0.893 125 P CB 0.354 32.083 31.700 0.049 0.000 0.784 126 D N -1.189 119.239 120.400 0.046 0.000 2.392 126 D HA -0.024 4.616 4.640 0.000 0.000 0.228 126 D C 0.473 176.805 176.300 0.053 0.000 1.003 126 D CA -0.086 53.938 54.000 0.040 0.000 0.917 126 D CB -0.718 40.104 40.800 0.037 0.000 0.890 126 D HN -0.041 nan 8.370 nan 0.000 0.532 127 L N 0.475 121.738 121.223 0.067 0.000 2.514 127 L HA 0.109 4.449 4.340 0.000 0.000 0.280 127 L C -0.318 176.621 176.870 0.114 0.000 1.223 127 L CA 0.125 55.020 54.840 0.091 0.000 0.864 127 L CB 0.374 42.485 42.059 0.087 0.000 1.118 127 L HN 0.033 nan 8.230 nan 0.000 0.494 128 H N 3.988 123.078 119.070 0.033 0.000 2.604 128 H HA 0.316 4.872 4.556 0.000 0.000 0.306 128 H C 0.542 175.887 175.328 0.029 0.000 1.075 128 H CA -0.679 55.385 56.048 0.027 0.000 1.357 128 H CB 0.778 30.551 29.762 0.019 0.000 1.426 128 H HN 0.710 nan 8.280 nan 0.000 0.470 129 I N 3.359 124.034 120.570 0.176 0.000 2.681 129 I HA 0.279 4.449 4.170 0.000 0.000 0.247 129 I C 0.941 177.219 176.117 0.268 0.000 1.091 129 I CA 0.948 62.355 61.300 0.178 0.000 1.442 129 I CB -0.622 37.411 38.000 0.056 0.000 1.219 129 I HN 0.642 nan 8.210 nan 0.000 0.451 130 A N 0.051 122.966 122.820 0.157 0.000 2.581 130 A HA 0.626 4.946 4.320 0.000 0.000 0.290 130 A C -0.766 176.908 177.584 0.150 0.000 1.119 130 A CA -0.225 51.937 52.037 0.208 0.000 0.670 130 A CB 0.958 20.003 19.000 0.076 0.000 1.280 130 A HN 0.167 nan 8.150 nan 0.000 0.425 131 T N -0.321 114.351 114.554 0.197 0.000 2.833 131 T HA 0.617 4.967 4.350 0.000 0.000 0.297 131 T C -0.940 173.788 174.700 0.047 0.000 1.015 131 T CA -0.392 61.776 62.100 0.114 0.000 0.963 131 T CB 0.364 69.328 68.868 0.160 0.000 0.955 131 T HN 0.411 nan 8.240 nan 0.000 0.449 132 L N 3.126 124.355 121.223 0.011 0.000 2.307 132 L HA 0.485 4.825 4.340 0.000 0.000 0.282 132 L C 1.352 178.223 176.870 0.001 0.000 1.051 132 L CA -0.211 54.629 54.840 0.000 0.000 0.804 132 L CB 1.404 43.453 42.059 -0.017 0.000 1.197 132 L HN 0.874 nan 8.230 nan 0.000 0.431 133 E N 2.468 122.669 120.200 0.002 0.000 2.041 133 E HA 0.119 4.469 4.350 0.000 0.000 0.202 133 E C -0.430 176.168 176.600 -0.002 0.000 0.945 133 E CA 0.384 56.786 56.400 0.002 0.000 0.878 133 E CB 0.484 30.187 29.700 0.004 0.000 0.886 133 E HN 0.564 nan 8.360 nan 0.000 0.487 134 E N -1.521 118.677 120.200 -0.003 0.000 2.366 134 E HA 0.298 4.648 4.350 0.000 0.000 0.278 134 E C -0.676 175.921 176.600 -0.006 0.000 0.923 134 E CA 0.026 56.423 56.400 -0.005 0.000 0.761 134 E CB 1.856 31.554 29.700 -0.003 0.000 1.231 134 E HN 0.630 nan 8.360 nan 0.000 0.443 135 G N 1.779 110.575 108.800 -0.008 0.000 2.321 135 G HA2 -0.270 3.690 3.960 0.000 0.000 0.287 135 G HA3 -0.270 3.690 3.960 0.000 0.000 0.287 135 G C 0.464 175.357 174.900 -0.011 0.000 1.018 135 G CA 0.464 45.559 45.100 -0.008 0.000 0.855 135 G HN 0.543 nan 8.290 nan 0.000 0.507 136 G N 0.272 109.064 108.800 -0.012 0.000 2.393 136 G HA2 0.585 4.545 3.960 0.000 0.000 0.311 136 G HA3 0.585 4.545 3.960 0.000 0.000 0.311 136 G C 0.340 175.228 174.900 -0.020 0.000 1.067 136 G CA -0.643 44.448 45.100 -0.015 0.000 1.000 136 G HN 0.665 nan 8.290 nan 0.000 0.422 137 R N 2.961 123.448 120.500 -0.021 0.000 2.275 137 R HA 0.441 4.781 4.340 0.000 0.000 0.326 137 R C -1.596 174.686 176.300 -0.029 0.000 0.973 137 R CA -1.268 54.818 56.100 -0.023 0.000 0.854 137 R CB 1.316 31.605 30.300 -0.018 0.000 1.156 137 R HN 0.356 nan 8.270 nan 0.000 0.487 138 L N 2.879 124.081 121.223 -0.035 0.000 2.372 138 L HA 0.524 4.864 4.340 0.000 0.000 0.273 138 L C -1.572 175.272 176.870 -0.044 0.000 0.989 138 L CA -0.463 54.352 54.840 -0.042 0.000 0.841 138 L CB 1.706 43.736 42.059 -0.049 0.000 1.225 138 L HN 0.718 nan 8.230 nan 0.000 0.414 139 N N 6.091 124.777 118.700 -0.023 0.000 2.504 139 N HA 0.703 5.443 4.740 0.000 0.000 0.280 139 N C -1.203 174.332 175.510 0.042 0.000 1.052 139 N CA -0.513 52.536 53.050 -0.001 0.000 0.887 139 N CB 1.145 39.643 38.487 0.018 0.000 1.323 139 N HN 0.767 nan 8.380 nan 0.000 0.509 140 M N 0.168 119.790 119.600 0.036 0.000 2.667 140 M HA 0.680 5.160 4.480 0.000 0.000 0.286 140 M C -1.298 175.098 176.300 0.161 0.000 1.270 140 M CA -0.650 54.718 55.300 0.115 0.000 0.826 140 M CB 2.538 35.182 32.600 0.074 0.000 1.743 140 M HN 0.152 nan 8.290 nan 0.000 0.460 141 E N 1.653 121.987 120.200 0.223 0.000 2.279 141 E HA 0.469 4.819 4.350 0.000 0.000 0.252 141 E C -1.342 175.385 176.600 0.212 0.000 0.894 141 E CA -0.939 55.587 56.400 0.211 0.000 0.785 141 E CB 2.659 32.429 29.700 0.117 0.000 1.237 141 E HN 0.636 nan 8.360 nan 0.000 0.418 142 V N 1.611 121.675 119.914 0.250 0.000 2.347 142 V HA 0.567 4.687 4.120 0.000 0.000 0.280 142 V C -0.115 176.024 176.094 0.074 0.000 1.021 142 V CA -0.858 61.543 62.300 0.168 0.000 0.847 142 V CB 1.270 33.231 31.823 0.229 0.000 0.990 142 V HN 0.539 nan 8.190 nan 0.000 0.444 143 R N 4.644 125.185 120.500 0.069 0.000 2.679 143 R HA 0.685 5.025 4.340 0.000 0.000 0.269 143 R C -0.962 175.376 176.300 0.063 0.000 1.076 143 R CA 0.154 56.289 56.100 0.058 0.000 1.160 143 R CB 1.154 31.492 30.300 0.063 0.000 1.054 143 R HN 0.746 nan 8.270 nan 0.000 0.507 144 V N 3.005 122.978 119.914 0.098 0.000 2.851 144 V HA 0.373 4.493 4.120 0.000 0.000 0.307 144 V C -1.282 174.977 176.094 0.275 0.000 1.129 144 V CA -0.782 61.617 62.300 0.165 0.000 0.932 144 V CB 2.295 34.213 31.823 0.159 0.000 1.024 144 V HN 0.898 nan 8.190 nan 0.000 0.426 145 D N 1.700 122.324 120.400 0.374 0.000 2.559 145 D HA 0.547 5.187 4.640 0.000 0.000 0.250 145 D C -0.708 175.879 176.300 0.478 0.000 1.135 145 D CA -0.701 53.549 54.000 0.416 0.000 0.955 145 D CB 1.975 43.007 40.800 0.386 0.000 1.442 145 D HN 0.473 nan 8.370 nan 0.000 0.471 146 R N 0.524 121.173 120.500 0.248 0.000 2.288 146 R HA 0.694 5.034 4.340 0.000 0.000 0.326 146 R C -0.447 175.539 176.300 -0.523 0.000 0.959 146 R CA -0.381 55.712 56.100 -0.013 0.000 0.834 146 R CB 0.492 30.953 30.300 0.268 0.000 1.157 146 R HN 0.559 nan 8.270 nan 0.000 0.470 147 G N 1.644 109.620 108.800 -1.374 0.000 2.911 147 G HA2 0.545 4.505 3.960 0.000 0.000 0.299 147 G HA3 0.545 4.505 3.960 0.000 0.000 0.299 147 G C -1.627 172.730 174.900 -0.906 0.000 1.283 147 G CA -0.375 43.882 45.100 -1.405 0.000 0.805 147 G HN 0.354 nan 8.290 nan 0.000 0.548 148 V N 0.013 119.689 119.914 -0.397 0.000 2.760 148 V HA 0.788 4.908 4.120 0.000 0.000 0.309 148 V C 0.922 177.141 176.094 0.208 0.000 1.077 148 V CA 0.655 62.947 62.300 -0.013 0.000 0.910 148 V CB 0.784 32.601 31.823 -0.009 0.000 1.008 148 V HN 2.333 nan 8.190 nan 0.000 0.424 149 G N 3.202 112.147 108.800 0.242 0.000 2.562 149 G HA2 -0.272 3.688 3.960 0.000 0.000 0.250 149 G HA3 -0.272 3.688 3.960 0.000 0.000 0.250 149 G C -0.828 174.235 174.900 0.271 0.000 1.269 149 G CA 0.629 45.870 45.100 0.236 0.000 0.919 149 G HN 1.393 nan 8.290 nan 0.000 0.574 150 Y N -0.232 120.122 120.300 0.091 0.000 2.341 150 Y HA 0.595 5.145 4.550 0.000 0.000 0.337 150 Y C -0.071 175.834 175.900 0.007 0.000 1.014 150 Y CA -0.764 57.345 58.100 0.015 0.000 1.111 150 Y CB 1.875 40.332 38.460 -0.004 0.000 1.194 150 Y HN 0.579 nan 8.280 nan 0.000 0.462 151 V N 8.304 128.004 119.914 -0.357 0.000 2.462 151 V HA 0.315 4.435 4.120 0.000 0.000 0.288 151 V C -2.439 173.395 176.094 -0.434 0.000 1.020 151 V CA -2.079 60.097 62.300 -0.207 0.000 0.857 151 V CB 1.300 33.040 31.823 -0.138 0.000 1.013 151 V HN 0.739 nan 8.190 nan 0.000 0.431 152 P HA 0.058 nan 4.420 nan 0.000 0.265 152 P C 0.913 178.140 177.300 -0.122 0.000 1.187 152 P CA 0.272 63.356 63.100 -0.028 0.000 0.766 152 P CB 0.864 32.681 31.700 0.195 0.000 0.820 153 A N 3.311 126.087 122.820 -0.074 0.000 2.076 153 A HA -0.241 4.079 4.320 0.000 0.000 0.220 153 A C 1.820 179.553 177.584 0.249 0.000 1.160 153 A CA 1.757 53.861 52.037 0.112 0.000 0.653 153 A CB -0.932 18.146 19.000 0.130 0.000 0.801 153 A HN 0.579 nan 8.150 nan 0.000 0.455 154 E N -0.378 119.907 120.200 0.142 0.000 2.072 154 E HA -0.106 4.244 4.350 0.000 0.000 0.190 154 E C 2.081 178.768 176.600 0.145 0.000 0.982 154 E CA 0.952 57.431 56.400 0.132 0.000 0.803 154 E CB -0.047 29.714 29.700 0.101 0.000 0.755 154 E HN 0.275 nan 8.360 nan 0.000 0.453 155 K N 0.255 120.733 120.400 0.130 0.000 2.057 155 K HA -0.161 4.159 4.320 0.000 0.000 0.207 155 K C 2.139 178.848 176.600 0.183 0.000 1.049 155 K CA 1.962 58.321 56.287 0.120 0.000 0.931 155 K CB -0.359 32.191 32.500 0.082 0.000 0.714 155 K HN 0.583 nan 8.250 nan 0.000 0.440 156 H N -2.429 116.664 119.070 0.038 0.000 2.399 156 H HA 0.179 4.735 4.556 0.000 0.000 0.300 156 H C 0.765 176.112 175.328 0.032 0.000 1.048 156 H CA 0.320 56.392 56.048 0.040 0.000 1.370 156 H CB -0.290 29.500 29.762 0.047 0.000 1.428 156 H HN 0.138 nan 8.280 nan 0.000 0.534 157 G N 3.042 111.842 108.800 0.001 0.000 2.342 157 G HA2 -0.240 3.720 3.960 0.000 0.000 0.267 157 G HA3 -0.240 3.720 3.960 0.000 0.000 0.267 157 G C -0.263 174.483 174.900 -0.256 0.000 0.922 157 G CA 0.265 45.280 45.100 -0.142 0.000 1.342 157 G HN 0.346 nan 8.290 nan 0.000 0.430 158 I N 0.731 121.005 120.570 -0.494 0.000 2.575 158 I HA 0.235 4.405 4.170 0.000 0.000 0.285 158 I C 0.890 176.924 176.117 -0.138 0.000 1.085 158 I CA 0.247 61.371 61.300 -0.292 0.000 1.403 158 I CB 1.325 39.130 38.000 -0.325 0.000 1.409 158 I HN 0.369 nan 8.210 nan 0.000 0.557 159 K N 4.721 125.076 120.400 -0.076 0.000 2.753 159 K HA 0.228 4.548 4.320 0.000 0.000 0.185 159 K C -0.315 176.269 176.600 -0.027 0.000 1.071 159 K CA -0.410 55.854 56.287 -0.038 0.000 0.999 159 K CB 1.022 33.505 32.500 -0.028 0.000 1.244 159 K HN 0.338 nan 8.250 nan 0.000 0.594 160 D N 1.126 121.513 120.400 -0.022 0.000 2.146 160 D HA 0.004 4.644 4.640 0.000 0.000 0.209 160 D C 0.148 176.418 176.300 -0.050 0.000 0.973 160 D CA 1.016 54.996 54.000 -0.034 0.000 0.860 160 D CB 0.346 41.127 40.800 -0.032 0.000 1.015 160 D HN 0.149 nan 8.370 nan 0.000 0.465 161 R N 0.196 120.679 120.500 -0.028 0.000 2.599 161 R HA 0.347 4.687 4.340 0.000 0.000 0.295 161 R C 1.317 177.675 176.300 0.095 0.000 0.963 161 R CA -0.357 55.727 56.100 -0.026 0.000 0.883 161 R CB 2.083 32.240 30.300 -0.238 0.000 1.171 161 R HN 0.004 nan 8.270 nan 0.000 0.450 162 I N -0.029 120.589 120.570 0.081 0.000 2.399 162 I HA -0.250 3.920 4.170 0.000 0.000 0.254 162 I C 0.786 176.965 176.117 0.103 0.000 1.146 162 I CA 1.703 63.048 61.300 0.077 0.000 1.412 162 I CB -0.128 37.906 38.000 0.057 0.000 1.076 162 I HN 0.601 nan 8.210 nan 0.000 0.432 163 N N 0.962 119.774 118.700 0.186 0.000 2.322 163 N HA 0.305 5.045 4.740 0.000 0.000 0.194 163 N C 0.696 176.226 175.510 0.033 0.000 1.126 163 N CA 0.062 53.162 53.050 0.082 0.000 0.845 163 N CB 0.253 38.750 38.487 0.017 0.000 0.976 163 N HN 0.516 nan 8.380 nan 0.000 0.475 164 A N 1.111 124.037 122.820 0.176 0.000 2.327 164 A HA 0.436 4.756 4.320 0.000 0.000 0.255 164 A C 0.030 177.625 177.584 0.018 0.000 1.099 164 A CA -0.124 51.995 52.037 0.137 0.000 0.801 164 A CB 0.202 19.319 19.000 0.195 0.000 1.062 164 A HN 0.316 nan 8.150 nan 0.000 0.496 165 I N -1.749 118.817 120.570 -0.007 0.000 2.468 165 I HA 0.455 4.625 4.170 0.000 0.000 0.285 165 I C -2.989 173.115 176.117 -0.021 0.000 1.039 165 I CA -2.372 58.903 61.300 -0.043 0.000 1.074 165 I CB 1.881 39.824 38.000 -0.095 0.000 1.228 165 I HN 0.224 nan 8.210 nan 0.000 0.436 166 P HA 0.224 nan 4.420 nan 0.000 0.270 166 P C -0.543 176.812 177.300 0.092 0.000 1.223 166 P CA -0.111 63.000 63.100 0.018 0.000 0.785 166 P CB 1.105 32.783 31.700 -0.036 0.000 0.923 167 V N -0.959 119.047 119.914 0.154 0.000 3.074 167 V HA 0.467 4.587 4.120 0.000 0.000 0.314 167 V C -0.253 175.820 176.094 -0.035 0.000 1.117 167 V CA -1.031 61.299 62.300 0.051 0.000 1.014 167 V CB 1.773 33.597 31.823 0.003 0.000 1.057 167 V HN 0.308 nan 8.190 nan 0.000 0.438 168 D N 1.634 121.950 120.400 -0.140 0.000 2.382 168 D HA 0.467 5.107 4.640 0.000 0.000 0.245 168 D C 0.099 176.090 176.300 -0.515 0.000 1.120 168 D CA 0.339 54.132 54.000 -0.346 0.000 0.890 168 D CB 1.758 42.395 40.800 -0.271 0.000 1.201 168 D HN 0.967 nan 8.370 nan 0.000 0.433 169 A N 1.675 124.029 122.820 -0.777 0.000 2.260 169 A HA 0.409 4.729 4.320 0.000 0.000 0.312 169 A C 0.101 177.170 177.584 -0.860 0.000 1.321 169 A CA -0.755 50.731 52.037 -0.919 0.000 0.928 169 A CB 0.276 18.667 19.000 -1.016 0.000 1.158 169 A HN 0.358 nan 8.150 nan 0.000 0.542 170 V N 0.695 120.215 119.914 -0.657 0.000 2.192 170 V HA 0.400 4.520 4.120 0.000 0.000 0.264 170 V C -0.142 175.824 176.094 -0.213 0.000 1.155 170 V CA -0.181 61.928 62.300 -0.318 0.000 1.005 170 V CB -0.964 30.764 31.823 -0.159 0.000 1.201 170 V HN 0.650 nan 8.190 nan 0.000 0.468 171 F N 1.103 121.030 119.950 -0.038 0.000 2.789 171 F HA 0.283 4.810 4.527 -0.000 0.000 0.300 171 F C 1.734 177.537 175.800 0.006 0.000 1.132 171 F CA 0.179 58.168 58.000 -0.019 0.000 1.404 171 F CB 0.120 39.111 39.000 -0.015 0.000 1.114 171 F HN 0.503 nan 8.300 nan 0.000 0.584 172 S N 1.963 117.778 115.700 0.193 0.000 2.448 172 S HA 0.170 4.640 4.470 0.000 0.000 0.279 172 S C -1.491 173.175 174.600 0.109 0.000 1.195 172 S CA -1.372 56.911 58.200 0.139 0.000 1.051 172 S CB 0.761 64.032 63.200 0.118 0.000 0.948 172 S HN -0.099 nan 8.310 nan 0.000 0.493 173 P HA 0.035 nan 4.420 nan 0.000 0.237 173 P C -0.235 177.116 177.300 0.085 0.000 1.178 173 P CA 0.257 63.401 63.100 0.073 0.000 0.766 173 P CB -0.067 31.663 31.700 0.050 0.000 0.876 174 V N 1.532 121.504 119.914 0.096 0.000 2.498 174 V HA 0.162 4.282 4.120 0.000 0.000 0.279 174 V C 1.663 177.829 176.094 0.120 0.000 1.048 174 V CA -0.208 62.163 62.300 0.117 0.000 0.967 174 V CB 1.319 33.210 31.823 0.113 0.000 0.988 174 V HN 0.011 nan 8.190 nan 0.000 0.473 175 R N 3.566 124.156 120.500 0.149 0.000 2.062 175 R HA 0.248 4.588 4.340 0.000 0.000 0.218 175 R C 0.304 176.667 176.300 0.106 0.000 1.161 175 R CA 0.578 56.745 56.100 0.111 0.000 0.994 175 R CB 0.163 30.524 30.300 0.102 0.000 0.888 175 R HN 0.806 nan 8.270 nan 0.000 0.442 176 R N -0.283 120.340 120.500 0.205 0.000 2.707 176 R HA 0.592 4.932 4.340 0.000 0.000 0.272 176 R C -1.103 175.484 176.300 0.478 0.000 1.011 176 R CA -0.734 55.486 56.100 0.200 0.000 0.893 176 R CB 1.779 32.033 30.300 -0.077 0.000 1.233 176 R HN -0.219 nan 8.270 nan 0.000 0.464 177 V N 0.284 120.412 119.914 0.357 0.000 2.919 177 V HA 0.967 5.087 4.120 0.000 0.000 0.316 177 V C -0.554 175.798 176.094 0.430 0.000 1.077 177 V CA -0.642 61.888 62.300 0.384 0.000 0.977 177 V CB 1.821 33.789 31.823 0.242 0.000 1.039 177 V HN 1.029 nan 8.190 nan 0.000 0.441 178 A N 3.290 126.373 122.820 0.438 0.000 2.512 178 A HA 0.801 5.121 4.320 0.000 0.000 0.294 178 A C -1.341 176.450 177.584 0.346 0.000 1.054 178 A CA -0.441 51.817 52.037 0.368 0.000 0.756 178 A CB 1.238 20.543 19.000 0.509 0.000 1.293 178 A HN 1.447 nan 8.150 nan 0.000 0.395 179 F N 0.872 120.900 119.950 0.130 0.000 2.578 179 F HA 0.827 5.354 4.527 -0.000 0.000 0.311 179 F C -0.665 175.183 175.800 0.080 0.000 1.094 179 F CA -0.670 57.388 58.000 0.097 0.000 0.923 179 F CB 1.737 40.782 39.000 0.075 0.000 1.230 179 F HN 0.499 nan 8.300 nan 0.000 0.450 180 Q N 2.911 122.839 119.800 0.213 0.000 2.345 180 Q HA 0.625 4.965 4.340 0.000 0.000 0.268 180 Q C -1.370 174.756 176.000 0.210 0.000 1.054 180 Q CA -1.153 54.703 55.803 0.089 0.000 0.835 180 Q CB 3.142 31.926 28.738 0.076 0.000 1.339 180 Q HN 0.708 nan 8.270 nan 0.000 0.447 181 V N 2.249 122.247 119.914 0.140 0.000 2.315 181 V HA 0.147 4.267 4.120 0.000 0.000 0.265 181 V C -0.166 175.983 176.094 0.092 0.000 1.019 181 V CA -0.581 61.816 62.300 0.162 0.000 0.824 181 V CB 0.776 32.722 31.823 0.205 0.000 1.072 181 V HN 0.703 nan 8.190 nan 0.000 0.448 182 E N 2.073 122.318 120.200 0.076 0.000 2.283 182 E HA 0.445 4.795 4.350 0.000 0.000 0.271 182 E C -1.050 175.579 176.600 0.048 0.000 1.031 182 E CA -0.946 55.485 56.400 0.051 0.000 0.868 182 E CB 1.332 31.057 29.700 0.041 0.000 1.094 182 E HN 0.523 nan 8.360 nan 0.000 0.401 183 D N 1.624 122.047 120.400 0.038 0.000 2.399 183 D HA 0.073 4.713 4.640 0.000 0.000 0.241 183 D C -0.223 176.094 176.300 0.029 0.000 1.133 183 D CA 0.205 54.226 54.000 0.035 0.000 0.890 183 D CB 1.383 42.200 40.800 0.028 0.000 1.201 183 D HN 0.422 nan 8.370 nan 0.000 0.432 184 T N -0.293 114.277 114.554 0.027 0.000 2.893 184 T HA 0.508 4.858 4.350 0.000 0.000 0.293 184 T C -1.115 173.595 174.700 0.017 0.000 1.027 184 T CA -1.139 60.974 62.100 0.020 0.000 0.988 184 T CB 1.051 69.931 68.868 0.020 0.000 1.043 184 T HN 0.464 nan 8.240 nan 0.000 0.461 185 R N 3.403 123.911 120.500 0.013 0.000 2.246 185 R HA 0.715 5.055 4.340 0.000 0.000 0.332 185 R C -1.335 174.970 176.300 0.008 0.000 0.974 185 R CA -0.725 55.381 56.100 0.011 0.000 0.837 185 R CB 0.408 30.714 30.300 0.009 0.000 1.145 185 R HN 0.339 nan 8.270 nan 0.000 0.467 186 L N 4.483 125.711 121.223 0.008 0.000 2.301 186 L HA 0.458 4.798 4.340 0.000 0.000 0.278 186 L C 1.244 178.116 176.870 0.004 0.000 1.022 186 L CA 0.517 55.360 54.840 0.005 0.000 0.854 186 L CB 1.550 43.611 42.059 0.004 0.000 1.226 186 L HN 1.008 nan 8.230 nan 0.000 0.429 187 G N 2.760 111.561 108.800 0.003 0.000 2.740 187 G HA2 -0.483 3.477 3.960 0.000 0.000 0.365 187 G HA3 -0.483 3.477 3.960 0.000 0.000 0.365 187 G C 0.950 175.852 174.900 0.003 0.000 1.135 187 G CA 1.409 46.510 45.100 0.002 0.000 0.948 187 G HN 0.614 nan 8.290 nan 0.000 0.629 188 Q N 0.349 120.150 119.800 0.002 0.000 1.891 188 Q HA 0.126 4.466 4.340 0.000 0.000 0.214 188 Q C 1.751 177.753 176.000 0.004 0.000 0.995 188 Q CA 1.507 57.311 55.803 0.002 0.000 0.866 188 Q CB -0.186 28.553 28.738 0.001 0.000 0.931 188 Q HN 0.505 nan 8.270 nan 0.000 0.422 189 R N 0.745 121.247 120.500 0.005 0.000 2.428 189 R HA 0.259 4.599 4.340 0.000 0.000 0.294 189 R C 0.678 176.984 176.300 0.009 0.000 1.000 189 R CA 0.224 56.328 56.100 0.007 0.000 0.960 189 R CB 1.265 31.569 30.300 0.007 0.000 1.076 189 R HN 0.416 nan 8.270 nan 0.000 0.475 190 T N 0.067 114.628 114.554 0.011 0.000 2.939 190 T HA -0.100 4.250 4.350 0.000 0.000 0.254 190 T C 0.555 175.265 174.700 0.018 0.000 1.041 190 T CA 0.437 62.545 62.100 0.013 0.000 1.142 190 T CB -0.104 68.771 68.868 0.012 0.000 0.874 190 T HN 0.654 nan 8.240 nan 0.000 0.452 191 D N 3.114 123.525 120.400 0.019 0.000 2.402 191 D HA 0.073 4.713 4.640 0.000 0.000 0.268 191 D C -0.459 175.859 176.300 0.029 0.000 1.294 191 D CA 0.456 54.471 54.000 0.026 0.000 0.945 191 D CB 0.107 40.923 40.800 0.027 0.000 1.112 191 D HN 0.335 nan 8.370 nan 0.000 0.517 192 L N 1.951 123.194 121.223 0.034 0.000 2.472 192 L HA 0.312 4.652 4.340 0.000 0.000 0.260 192 L C -0.948 175.952 176.870 0.051 0.000 0.963 192 L CA -1.134 53.728 54.840 0.037 0.000 0.829 192 L CB 2.245 44.320 42.059 0.027 0.000 1.348 192 L HN 0.181 nan 8.230 nan 0.000 0.408 193 D N 1.628 122.066 120.400 0.064 0.000 2.193 193 D HA 0.392 5.032 4.640 0.000 0.000 0.244 193 D C -0.531 175.813 176.300 0.074 0.000 1.064 193 D CA -0.229 53.822 54.000 0.084 0.000 0.845 193 D CB 1.971 42.842 40.800 0.119 0.000 1.148 193 D HN 0.249 nan 8.370 nan 0.000 0.464 194 K N 2.616 123.062 120.400 0.076 0.000 2.507 194 K HA 0.396 4.716 4.320 0.000 0.000 0.253 194 K C -1.525 175.128 176.600 0.088 0.000 0.969 194 K CA -0.878 55.447 56.287 0.065 0.000 0.908 194 K CB 0.750 33.278 32.500 0.048 0.000 1.127 194 K HN 0.278 nan 8.250 nan 0.000 0.437 195 L N 4.452 125.724 121.223 0.082 0.000 2.272 195 L HA 0.474 4.814 4.340 0.000 0.000 0.289 195 L C -0.871 176.044 176.870 0.075 0.000 1.032 195 L CA 0.305 55.207 54.840 0.103 0.000 0.810 195 L CB 1.407 43.501 42.059 0.058 0.000 1.205 195 L HN 0.669 nan 8.230 nan 0.000 0.422 196 T N 5.175 119.806 114.554 0.128 0.000 2.881 196 T HA 0.662 5.012 4.350 0.000 0.000 0.291 196 T C -0.751 174.060 174.700 0.185 0.000 0.990 196 T CA -0.706 61.455 62.100 0.102 0.000 0.976 196 T CB 0.584 69.489 68.868 0.060 0.000 0.970 196 T HN 0.669 nan 8.240 nan 0.000 0.438 197 L N 2.223 123.556 121.223 0.184 0.000 2.341 197 L HA 0.789 5.129 4.340 0.000 0.000 0.278 197 L C -0.240 176.763 176.870 0.223 0.000 1.005 197 L CA -1.470 53.514 54.840 0.239 0.000 0.818 197 L CB 1.596 43.763 42.059 0.179 0.000 1.259 197 L HN 0.565 nan 8.230 nan 0.000 0.418 198 R N 3.334 123.909 120.500 0.124 0.000 2.255 198 R HA 0.733 5.073 4.340 0.000 0.000 0.326 198 R C -1.194 174.813 176.300 -0.488 0.000 0.986 198 R CA -0.537 55.456 56.100 -0.179 0.000 0.847 198 R CB 1.440 31.582 30.300 -0.263 0.000 1.111 198 R HN 0.454 nan 8.270 nan 0.000 0.452 199 I N 2.246 122.567 120.570 -0.415 0.000 2.509 199 I HA 0.368 4.538 4.170 0.000 0.000 0.293 199 I C -0.542 175.311 176.117 -0.439 0.000 1.020 199 I CA -0.615 60.553 61.300 -0.219 0.000 1.088 199 I CB 1.228 39.306 38.000 0.130 0.000 1.267 199 I HN 0.439 nan 8.210 nan 0.000 0.430 200 W N 4.455 125.767 121.300 0.020 0.000 2.606 200 W HA 0.671 5.331 4.660 0.000 0.000 0.332 200 W C -0.627 175.911 176.519 0.032 0.000 1.052 200 W CA -0.643 56.684 57.345 -0.030 0.000 1.223 200 W CB 2.346 31.724 29.460 -0.135 0.000 1.383 200 W HN 0.380 nan 8.180 nan 0.000 0.524 201 T N -1.770 112.919 114.554 0.225 0.000 2.933 201 T HA 0.055 4.405 4.350 0.000 0.000 0.305 201 T C 0.585 175.358 174.700 0.121 0.000 1.092 201 T CA -0.679 61.512 62.100 0.152 0.000 1.008 201 T CB 2.146 71.087 68.868 0.121 0.000 1.102 201 T HN 0.466 nan 8.240 nan 0.000 0.469 202 D N 0.840 121.294 120.400 0.090 0.000 2.354 202 D HA 0.017 4.657 4.640 0.000 0.000 0.216 202 D C 1.576 177.906 176.300 0.049 0.000 0.970 202 D CA 1.470 55.508 54.000 0.063 0.000 0.905 202 D CB -0.509 40.317 40.800 0.043 0.000 0.903 202 D HN 1.231 nan 8.370 nan 0.000 0.508 203 G N -0.296 108.535 108.800 0.052 0.000 2.307 203 G HA2 -0.342 3.618 3.960 0.000 0.000 0.210 203 G HA3 -0.342 3.618 3.960 0.000 0.000 0.210 203 G C 1.126 176.033 174.900 0.011 0.000 1.005 203 G CA 0.746 45.869 45.100 0.037 0.000 0.634 203 G HN 0.441 nan 8.290 nan 0.000 0.496 204 S N -0.193 115.501 115.700 -0.010 0.000 2.369 204 S HA 0.038 4.508 4.470 0.000 0.000 0.225 204 S C 1.665 176.247 174.600 -0.029 0.000 1.043 204 S CA 3.175 61.343 58.200 -0.053 0.000 1.074 204 S CB -0.486 62.671 63.200 -0.072 0.000 0.962 204 S HN 1.953 nan 8.310 nan 0.000 0.433 205 V N -1.579 118.337 119.914 0.003 0.000 3.284 205 V HA 0.738 4.859 4.120 0.000 0.000 0.309 205 V C 0.060 176.181 176.094 0.046 0.000 1.190 205 V CA -0.496 61.816 62.300 0.020 0.000 1.038 205 V CB 1.309 33.145 31.823 0.022 0.000 1.198 205 V HN 0.241 nan 8.190 nan 0.000 0.465 206 T N 0.760 115.350 114.554 0.060 0.000 2.940 206 T HA 0.559 4.909 4.350 0.000 0.000 0.288 206 T C -2.081 172.693 174.700 0.124 0.000 1.033 206 T CA -1.297 60.856 62.100 0.088 0.000 1.033 206 T CB 1.757 70.676 68.868 0.085 0.000 1.079 206 T HN 0.727 nan 8.240 nan 0.000 0.496 207 P HA -0.098 nan 4.420 nan 0.000 0.214 207 P C 1.605 179.089 177.300 0.307 0.000 1.163 207 P CA 0.567 63.834 63.100 0.279 0.000 0.889 207 P CB 0.051 31.971 31.700 0.367 0.000 0.790 208 L N 0.320 121.807 121.223 0.440 0.000 1.971 208 L HA -0.237 4.103 4.340 0.000 0.000 0.215 208 L C 2.158 179.082 176.870 0.089 0.000 1.072 208 L CA 1.977 57.009 54.840 0.320 0.000 0.758 208 L CB -1.523 40.737 42.059 0.334 0.000 0.889 208 L HN 0.003 nan 8.230 nan 0.000 0.433 209 E N -0.567 119.684 120.200 0.086 0.000 2.065 209 E HA -0.330 4.020 4.350 0.000 0.000 0.201 209 E C 2.103 178.708 176.600 0.008 0.000 1.016 209 E CA 1.455 57.878 56.400 0.038 0.000 0.818 209 E CB -0.484 29.240 29.700 0.041 0.000 0.749 209 E HN 0.662 nan 8.360 nan 0.000 0.453 210 A N 1.874 124.705 122.820 0.018 0.000 1.859 210 A HA -0.232 4.088 4.320 0.000 0.000 0.217 210 A C 2.231 179.788 177.584 -0.045 0.000 1.198 210 A CA 1.683 53.721 52.037 0.002 0.000 0.629 210 A CB -0.864 18.151 19.000 0.026 0.000 0.830 210 A HN 0.261 nan 8.150 nan 0.000 0.446 211 L N 0.973 122.128 121.223 -0.114 0.000 2.021 211 L HA -0.262 4.078 4.340 0.000 0.000 0.215 211 L C 1.810 178.604 176.870 -0.127 0.000 1.074 211 L CA 2.669 57.387 54.840 -0.203 0.000 0.760 211 L CB -1.780 39.982 42.059 -0.494 0.000 0.889 211 L HN 0.594 nan 8.230 nan 0.000 0.433 212 N N -1.027 117.615 118.700 -0.097 0.000 2.058 212 N HA -0.225 4.515 4.740 0.000 0.000 0.191 212 N C 1.700 177.176 175.510 -0.057 0.000 1.037 212 N CA 1.601 54.605 53.050 -0.076 0.000 0.848 212 N CB -0.272 38.182 38.487 -0.056 0.000 1.021 212 N HN 0.522 nan 8.380 nan 0.000 0.422 213 Q N 0.649 120.425 119.800 -0.040 0.000 2.077 213 Q HA -0.204 4.136 4.340 0.000 0.000 0.206 213 Q C 2.342 178.325 176.000 -0.027 0.000 0.989 213 Q CA 1.514 57.301 55.803 -0.028 0.000 0.853 213 Q CB -0.316 28.414 28.738 -0.013 0.000 0.907 213 Q HN 0.458 nan 8.270 nan 0.000 0.418 214 A N 1.241 124.045 122.820 -0.028 0.000 1.849 214 A HA -0.224 4.096 4.320 0.000 0.000 0.217 214 A C 2.431 180.002 177.584 -0.022 0.000 1.202 214 A CA 2.395 54.421 52.037 -0.018 0.000 0.629 214 A CB -1.429 17.552 19.000 -0.032 0.000 0.834 214 A HN 0.380 nan 8.150 nan 0.000 0.447 215 V N -2.290 117.598 119.914 -0.042 0.000 2.380 215 V HA -0.263 3.857 4.120 0.000 0.000 0.251 215 V C 2.141 178.210 176.094 -0.041 0.000 1.063 215 V CA 2.770 65.046 62.300 -0.040 0.000 1.055 215 V CB -0.866 30.923 31.823 -0.055 0.000 0.657 215 V HN 0.506 nan 8.190 nan 0.000 0.455 216 E N 0.796 120.965 120.200 -0.050 0.000 2.047 216 E HA -0.112 4.238 4.350 0.000 0.000 0.191 216 E C 2.118 178.669 176.600 -0.082 0.000 0.987 216 E CA 2.043 58.404 56.400 -0.065 0.000 0.799 216 E CB -0.356 29.307 29.700 -0.061 0.000 0.752 216 E HN 0.777 nan 8.360 nan 0.000 0.449 217 I N 0.758 121.293 120.570 -0.058 0.000 2.194 217 I HA -0.305 3.865 4.170 0.000 0.000 0.246 217 I C 2.517 178.615 176.117 -0.031 0.000 1.093 217 I CA 0.677 61.934 61.300 -0.072 0.000 1.355 217 I CB -0.363 37.656 38.000 0.032 0.000 1.046 217 I HN 0.132 nan 8.210 nan 0.000 0.413 218 L N 1.008 122.254 121.223 0.038 0.000 1.994 218 L HA -0.200 4.140 4.340 0.000 0.000 0.208 218 L C 2.652 179.534 176.870 0.019 0.000 1.071 218 L CA 1.825 56.713 54.840 0.080 0.000 0.745 218 L CB -0.748 41.336 42.059 0.041 0.000 0.892 218 L HN 0.070 nan 8.230 nan 0.000 0.431 219 R N -0.373 120.100 120.500 -0.045 0.000 2.080 219 R HA -0.200 4.140 4.340 0.000 0.000 0.236 219 R C 2.187 178.387 176.300 -0.166 0.000 1.137 219 R CA 2.070 58.123 56.100 -0.077 0.000 0.943 219 R CB -0.260 29.994 30.300 -0.077 0.000 0.846 219 R HN 0.530 nan 8.270 nan 0.000 0.431 220 E N -1.026 119.014 120.200 -0.265 0.000 2.171 220 E HA -0.228 4.122 4.350 0.000 0.000 0.197 220 E C 1.917 177.917 176.600 -1.000 0.000 0.997 220 E CA 1.105 57.202 56.400 -0.505 0.000 0.810 220 E CB -0.121 29.309 29.700 -0.449 0.000 0.738 220 E HN 0.518 nan 8.360 nan 0.000 0.467 221 H N -0.201 118.553 119.070 -0.527 0.000 2.470 221 H HA 0.017 4.573 4.556 0.000 0.000 0.289 221 H C 1.946 177.218 175.328 -0.092 0.000 1.033 221 H CA 0.583 56.364 56.048 -0.445 0.000 1.331 221 H CB 0.198 29.952 29.762 -0.013 0.000 1.414 221 H HN 0.097 nan 8.280 nan 0.000 0.545 222 L N 1.180 122.486 121.223 0.139 0.000 2.376 222 L HA -0.076 4.264 4.340 0.000 0.000 0.219 222 L C 2.304 179.371 176.870 0.329 0.000 1.133 222 L CA 1.504 56.526 54.840 0.304 0.000 0.816 222 L CB -1.113 40.975 42.059 0.047 0.000 0.933 222 L HN 0.385 nan 8.230 nan 0.000 0.449 223 T N -4.919 109.657 114.554 0.037 0.000 3.043 223 T HA -0.140 4.210 4.350 0.000 0.000 0.263 223 T C 1.616 176.441 174.700 0.209 0.000 1.094 223 T CA 0.256 62.392 62.100 0.061 0.000 1.127 223 T CB -0.408 68.414 68.868 -0.077 0.000 0.905 223 T HN 0.098 nan 8.240 nan 0.000 0.490 224 Y N 0.864 121.249 120.300 0.142 0.000 2.688 224 Y HA 0.275 4.825 4.550 0.000 0.000 0.311 224 Y C 0.661 176.454 175.900 -0.178 0.000 1.185 224 Y CA -1.418 56.651 58.100 -0.051 0.000 1.336 224 Y CB -1.313 37.071 38.460 -0.128 0.000 1.015 224 Y HN 0.326 nan 8.280 nan 0.000 0.522 225 F N -1.814 118.232 119.950 0.160 0.000 2.668 225 F HA 0.162 4.689 4.527 0.000 0.000 0.297 225 F C 1.988 177.831 175.800 0.070 0.000 1.124 225 F CA -0.051 58.007 58.000 0.097 0.000 1.353 225 F CB -0.127 38.912 39.000 0.064 0.000 0.992 225 F HN -0.065 nan 8.300 nan 0.000 0.524 226 S N 1.322 117.149 115.700 0.213 0.000 2.311 226 S HA -0.085 4.385 4.470 0.000 0.000 0.209 226 S C 0.877 175.535 174.600 0.097 0.000 1.029 226 S CA 0.470 58.755 58.200 0.141 0.000 0.968 226 S CB -0.649 62.622 63.200 0.118 0.000 0.946 226 S HN 0.536 nan 8.310 nan 0.000 0.450 227 N N 2.739 121.482 118.700 0.071 0.000 2.439 227 N HA 0.359 5.099 4.740 0.000 0.000 0.243 227 N C -2.740 172.792 175.510 0.038 0.000 1.088 227 N CA -1.200 51.878 53.050 0.046 0.000 0.940 227 N CB 0.525 39.030 38.487 0.029 0.000 1.180 227 N HN 0.246 nan 8.380 nan 0.000 0.505 228 P HA 0.101 nan 4.420 nan 0.000 0.271 228 P C -0.510 176.803 177.300 0.021 0.000 1.244 228 P CA -0.098 63.024 63.100 0.036 0.000 0.793 228 P CB 0.600 32.324 31.700 0.040 0.000 0.984 229 Q N 0.000 119.810 119.800 0.017 0.000 2.315 229 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 229 Q CA 0.000 55.809 55.803 0.009 0.000 1.022 229 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481