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 2a68_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 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 L N -1.406 119.814 121.223 -0.005 0.000 2.641 2 L HA 0.604 4.944 4.340 -0.000 0.000 0.207 2 L C 0.797 177.664 176.870 -0.006 0.000 1.049 2 L CA 0.758 55.595 54.840 -0.005 0.000 0.866 2 L CB -1.082 40.975 42.059 -0.004 0.000 1.264 2 L HN 0.641 nan 8.230 nan 0.000 0.483 3 D N 0.647 121.042 120.400 -0.007 0.000 2.296 3 D HA 0.036 4.676 4.640 -0.000 0.000 0.248 3 D C 2.032 178.326 176.300 -0.011 0.000 1.162 3 D CA 1.505 55.500 54.000 -0.008 0.000 0.956 3 D CB -0.095 40.700 40.800 -0.008 0.000 1.011 3 D HN 0.126 nan 8.370 nan 0.000 0.404 4 S N -0.721 114.971 115.700 -0.013 0.000 2.425 4 S HA -0.034 4.436 4.470 -0.000 0.000 0.225 4 S C 1.679 176.267 174.600 -0.019 0.000 1.024 4 S CA 0.697 58.886 58.200 -0.018 0.000 0.951 4 S CB 0.059 63.247 63.200 -0.021 0.000 0.796 4 S HN 0.022 nan 8.310 nan 0.000 0.498 5 K N 1.249 121.640 120.400 -0.015 0.000 2.186 5 K HA 0.192 4.512 4.320 -0.000 0.000 0.202 5 K C 1.822 178.416 176.600 -0.010 0.000 1.052 5 K CA 0.487 56.766 56.287 -0.014 0.000 0.965 5 K CB -0.336 32.157 32.500 -0.012 0.000 0.746 5 K HN 0.186 nan 8.250 nan 0.000 0.457 6 L N 1.447 122.666 121.223 -0.008 0.000 2.093 6 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 6 L C 0.750 177.618 176.870 -0.003 0.000 1.085 6 L CA 1.493 56.330 54.840 -0.004 0.000 0.755 6 L CB -0.385 41.672 42.059 -0.003 0.000 0.904 6 L HN -0.013 nan 8.230 nan 0.000 0.435 7 K N 1.206 121.602 120.400 -0.007 0.000 2.054 7 K HA 0.265 4.585 4.320 -0.000 0.000 0.242 7 K C -0.824 175.770 176.600 -0.009 0.000 1.157 7 K CA 0.364 56.647 56.287 -0.007 0.000 1.079 7 K CB -0.551 31.941 32.500 -0.013 0.000 1.331 7 K HN 0.327 nan 8.250 nan 0.000 0.317 8 A N 4.360 127.180 122.820 0.000 0.000 2.423 8 A HA 0.540 4.860 4.320 -0.000 0.000 0.304 8 A C -2.652 174.945 177.584 0.021 0.000 1.104 8 A CA -1.742 50.297 52.037 0.004 0.000 0.757 8 A CB 1.027 20.029 19.000 0.004 0.000 1.313 8 A HN 0.412 nan 8.150 nan 0.000 0.423 9 P HA 0.108 nan 4.420 nan 0.000 0.253 9 P C -0.528 176.829 177.300 0.096 0.000 1.170 9 P CA 0.376 63.516 63.100 0.066 0.000 0.806 9 P CB 0.073 31.821 31.700 0.080 0.000 0.775 10 V N 6.084 126.047 119.914 0.082 0.000 2.381 10 V HA 0.024 4.144 4.120 -0.000 0.000 0.257 10 V C 0.439 176.612 176.094 0.132 0.000 1.057 10 V CA -0.097 62.257 62.300 0.089 0.000 1.013 10 V CB -1.048 30.801 31.823 0.044 0.000 1.069 10 V HN 0.387 nan 8.190 nan 0.000 0.484 11 F N 6.012 125.966 119.950 0.008 0.000 2.434 11 F HA 0.420 4.947 4.527 -0.000 0.000 0.358 11 F C 0.933 176.749 175.800 0.028 0.000 1.136 11 F CA -0.284 57.726 58.000 0.017 0.000 1.157 11 F CB 0.549 39.549 39.000 0.001 0.000 1.167 11 F HN 0.587 nan 8.300 nan 0.000 0.539 12 T N 3.391 117.766 114.554 -0.297 0.000 2.855 12 T HA 0.804 5.154 4.350 -0.000 0.000 0.281 12 T C -0.820 173.682 174.700 -0.328 0.000 1.007 12 T CA -0.803 61.172 62.100 -0.207 0.000 1.009 12 T CB 1.645 70.440 68.868 -0.122 0.000 0.983 12 T HN 0.275 nan 8.240 nan 0.000 0.455 13 V N 2.612 122.423 119.914 -0.173 0.000 2.789 13 V HA 0.664 4.784 4.120 -0.000 0.000 0.311 13 V C -0.256 175.740 176.094 -0.164 0.000 1.073 13 V CA -1.097 61.120 62.300 -0.137 0.000 0.921 13 V CB 2.099 33.963 31.823 0.069 0.000 1.009 13 V HN 0.911 nan 8.190 nan 0.000 0.426 14 R N 1.509 121.833 120.500 -0.295 0.000 2.507 14 R HA 0.604 4.944 4.340 -0.000 0.000 0.298 14 R C -1.024 175.027 176.300 -0.416 0.000 1.087 14 R CA -0.302 55.620 56.100 -0.296 0.000 0.917 14 R CB 1.983 32.106 30.300 -0.295 0.000 1.173 14 R HN 0.764 nan 8.270 nan 0.000 0.472 15 T N 2.127 116.519 114.554 -0.270 0.000 2.879 15 T HA 0.289 4.639 4.350 -0.000 0.000 0.290 15 T C -1.211 173.401 174.700 -0.147 0.000 0.993 15 T CA -0.688 61.249 62.100 -0.273 0.000 0.975 15 T CB 1.158 69.926 68.868 -0.167 0.000 0.981 15 T HN 0.294 nan 8.240 nan 0.000 0.439 16 Q N 2.994 122.720 119.800 -0.124 0.000 2.333 16 Q HA 0.588 4.928 4.340 -0.000 0.000 0.268 16 Q C 0.777 176.774 176.000 -0.004 0.000 1.007 16 Q CA -0.228 55.554 55.803 -0.034 0.000 0.810 16 Q CB 1.236 29.981 28.738 0.012 0.000 1.264 16 Q HN 1.241 nan 8.270 nan 0.000 0.452 17 G N 2.682 111.484 108.800 0.003 0.000 2.645 17 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.246 17 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.246 17 G C 0.154 175.063 174.900 0.016 0.000 1.322 17 G CA 0.105 45.216 45.100 0.018 0.000 0.898 17 G HN 0.654 nan 8.290 nan 0.000 0.573 18 R N -0.104 120.415 120.500 0.032 0.000 2.334 18 R HA 0.276 4.616 4.340 -0.000 0.000 0.212 18 R C 2.027 178.360 176.300 0.055 0.000 0.897 18 R CA 0.797 56.920 56.100 0.038 0.000 1.056 18 R CB 0.331 30.654 30.300 0.039 0.000 1.046 18 R HN 0.488 nan 8.270 nan 0.000 0.513 19 E N 0.392 120.633 120.200 0.068 0.000 2.030 19 E HA 0.004 4.354 4.350 -0.000 0.000 0.189 19 E C -0.341 176.309 176.600 0.085 0.000 0.974 19 E CA 0.911 57.379 56.400 0.113 0.000 0.807 19 E CB 0.146 29.934 29.700 0.146 0.000 0.771 19 E HN 0.183 nan 8.360 nan 0.000 0.451 20 Y N -0.700 119.487 120.300 -0.189 0.000 2.361 20 Y HA 0.547 5.097 4.550 -0.000 0.000 0.332 20 Y C -0.293 175.359 175.900 -0.413 0.000 1.101 20 Y CA -0.574 57.248 58.100 -0.465 0.000 1.137 20 Y CB 1.567 39.738 38.460 -0.481 0.000 1.207 20 Y HN 0.026 nan 8.280 nan 0.000 0.463 21 G N 5.745 113.959 108.800 -0.978 0.000 2.513 21 G HA2 0.234 4.194 3.960 -0.000 0.000 0.282 21 G HA3 0.234 4.194 3.960 -0.000 0.000 0.282 21 G C -1.793 172.072 174.900 -1.725 0.000 1.397 21 G CA -0.700 43.720 45.100 -1.133 0.000 1.291 21 G HN 0.640 nan 8.290 nan 0.000 0.596 22 E N 0.832 120.084 120.200 -1.581 0.000 2.313 22 E HA 0.558 4.908 4.350 -0.000 0.000 0.272 22 E C -1.119 174.729 176.600 -1.253 0.000 1.038 22 E CA -0.305 55.369 56.400 -1.210 0.000 0.863 22 E CB 1.695 30.945 29.700 -0.751 0.000 1.060 22 E HN 0.320 nan 8.360 nan 0.000 0.402 23 F N 0.839 120.616 119.950 -0.289 0.000 2.671 23 F HA 0.253 4.780 4.527 -0.000 0.000 0.332 23 F C -0.404 175.206 175.800 -0.318 0.000 1.189 23 F CA -0.847 56.929 58.000 -0.373 0.000 0.988 23 F CB 1.042 39.858 39.000 -0.307 0.000 1.258 23 F HN 0.069 nan 8.300 nan 0.000 0.471 24 V N 4.290 124.079 119.914 -0.208 0.000 2.630 24 V HA 0.660 4.780 4.120 -0.000 0.000 0.305 24 V C -0.760 175.245 176.094 -0.149 0.000 1.046 24 V CA -0.840 61.384 62.300 -0.127 0.000 0.934 24 V CB 2.218 33.981 31.823 -0.101 0.000 1.003 24 V HN 0.628 nan 8.190 nan 0.000 0.451 25 L N 4.550 125.759 121.223 -0.023 0.000 2.676 25 L HA 0.649 4.989 4.340 -0.000 0.000 0.262 25 L C -0.869 176.037 176.870 0.060 0.000 0.965 25 L CA 0.138 55.008 54.840 0.050 0.000 0.920 25 L CB 1.281 43.433 42.059 0.156 0.000 1.260 25 L HN 0.881 nan 8.230 nan 0.000 0.422 26 E N 4.821 125.049 120.200 0.047 0.000 2.430 26 E HA 0.636 4.986 4.350 -0.000 0.000 0.279 26 E C -3.181 173.436 176.600 0.028 0.000 1.003 26 E CA -2.005 54.417 56.400 0.037 0.000 0.801 26 E CB 2.266 31.983 29.700 0.028 0.000 1.313 26 E HN 0.247 nan 8.360 nan 0.000 0.459 27 P HA 0.473 nan 4.420 nan 0.000 0.278 27 P C -0.694 176.604 177.300 -0.002 0.000 1.258 27 P CA -0.509 62.595 63.100 0.007 0.000 0.811 27 P CB 0.680 32.377 31.700 -0.005 0.000 1.063 28 L N 0.255 121.472 121.223 -0.010 0.000 2.409 28 L HA 0.368 4.708 4.340 -0.000 0.000 0.262 28 L C 0.971 177.785 176.870 -0.092 0.000 0.992 28 L CA -1.014 53.799 54.840 -0.045 0.000 0.817 28 L CB 2.001 44.083 42.059 0.038 0.000 1.350 28 L HN 0.349 nan 8.230 nan 0.000 0.411 29 E N 1.074 121.125 120.200 -0.248 0.000 4.494 29 E HA -0.031 4.319 4.350 -0.000 0.000 0.580 29 E C -0.043 176.506 176.600 -0.085 0.000 0.917 29 E CA 0.281 56.536 56.400 -0.242 0.000 3.932 29 E CB 0.260 29.673 29.700 -0.478 0.000 2.079 29 E HN 0.335 nan 8.360 nan 0.000 0.319 30 R N -0.876 119.610 120.500 -0.024 0.000 2.229 30 R HA 0.327 4.667 4.340 -0.000 0.000 0.328 30 R C 0.004 176.471 176.300 0.279 0.000 1.009 30 R CA 0.783 56.948 56.100 0.108 0.000 0.864 30 R CB 0.713 31.064 30.300 0.085 0.000 1.085 30 R HN 0.583 nan 8.270 nan 0.000 0.453 31 G N 3.829 112.764 108.800 0.224 0.000 2.338 31 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.296 31 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.296 31 G C -0.122 174.955 174.900 0.296 0.000 1.040 31 G CA 0.517 45.746 45.100 0.216 0.000 1.004 31 G HN 0.588 nan 8.290 nan 0.000 0.509 32 F N -0.210 119.750 119.950 0.017 0.000 2.680 32 F HA 0.280 4.807 4.527 -0.000 0.000 0.290 32 F C 2.576 178.365 175.800 -0.019 0.000 1.114 32 F CA 0.787 58.788 58.000 0.000 0.000 1.333 32 F CB -0.416 38.585 39.000 0.002 0.000 1.091 32 F HN 0.236 nan 8.300 nan 0.000 0.606 33 G N 0.237 109.149 108.800 0.188 0.000 2.469 33 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.220 33 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.220 33 G C 1.780 176.645 174.900 -0.058 0.000 1.136 33 G CA 1.567 46.716 45.100 0.081 0.000 0.759 33 G HN 0.234 nan 8.290 nan 0.000 0.562 34 V N 0.820 120.740 119.914 0.010 0.000 2.307 34 V HA -0.156 3.964 4.120 -0.000 0.000 0.245 34 V C 3.129 179.122 176.094 -0.169 0.000 1.045 34 V CA 2.283 64.564 62.300 -0.033 0.000 1.024 34 V CB -0.986 30.904 31.823 0.113 0.000 0.651 34 V HN 0.396 nan 8.190 nan 0.000 0.449 35 T N 0.396 114.859 114.554 -0.153 0.000 2.803 35 T HA -0.132 4.218 4.350 -0.000 0.000 0.269 35 T C 1.773 176.343 174.700 -0.216 0.000 1.052 35 T CA 1.300 63.254 62.100 -0.242 0.000 1.136 35 T CB -0.133 68.430 68.868 -0.508 0.000 0.864 35 T HN 0.155 nan 8.240 nan 0.000 0.467 36 L N 0.159 121.267 121.223 -0.192 0.000 2.185 36 L HA 0.211 4.551 4.340 -0.000 0.000 0.198 36 L C 3.046 179.753 176.870 -0.272 0.000 1.079 36 L CA 1.510 56.253 54.840 -0.163 0.000 0.780 36 L CB -1.685 40.335 42.059 -0.065 0.000 0.955 36 L HN 0.339 nan 8.230 nan 0.000 0.462 37 G N 0.265 108.770 108.800 -0.492 0.000 2.476 37 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.218 37 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.218 37 G C 1.366 175.793 174.900 -0.788 0.000 1.164 37 G CA 1.325 45.907 45.100 -0.863 0.000 0.768 37 G HN 0.479 nan 8.290 nan 0.000 0.560 38 N N 0.727 119.003 118.700 -0.708 0.000 2.025 38 N HA -0.090 4.650 4.740 -0.000 0.000 0.194 38 N C -0.254 175.228 175.510 -0.046 0.000 1.044 38 N CA 1.354 54.323 53.050 -0.135 0.000 0.851 38 N CB -0.160 38.321 38.487 -0.010 0.000 1.036 38 N HN 0.204 nan 8.380 nan 0.000 0.422 39 P HA -0.121 nan 4.420 nan 0.000 0.215 39 P C 1.320 178.599 177.300 -0.036 0.000 1.157 39 P CA 1.102 64.174 63.100 -0.047 0.000 0.868 39 P CB -0.036 31.628 31.700 -0.061 0.000 0.788 40 L N -0.779 120.411 121.223 -0.056 0.000 2.081 40 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 40 L C 2.786 179.672 176.870 0.027 0.000 1.080 40 L CA 1.733 56.558 54.840 -0.026 0.000 0.754 40 L CB -0.793 41.245 42.059 -0.035 0.000 0.893 40 L HN -0.066 nan 8.230 nan 0.000 0.433 41 R N 0.623 121.159 120.500 0.059 0.000 2.070 41 R HA -0.163 4.177 4.340 -0.000 0.000 0.233 41 R C 2.421 178.780 176.300 0.099 0.000 1.137 41 R CA 1.531 57.710 56.100 0.133 0.000 0.945 41 R CB -0.259 30.180 30.300 0.232 0.000 0.845 41 R HN 0.167 nan 8.270 nan 0.000 0.430 42 R N 0.081 120.625 120.500 0.074 0.000 2.159 42 R HA -0.083 4.257 4.340 -0.000 0.000 0.237 42 R C 2.119 178.441 176.300 0.036 0.000 1.131 42 R CA 1.337 57.471 56.100 0.056 0.000 0.982 42 R CB -0.183 30.141 30.300 0.040 0.000 0.868 42 R HN 0.335 nan 8.270 nan 0.000 0.453 43 I N 0.426 121.007 120.570 0.017 0.000 2.296 43 I HA -0.170 4.000 4.170 -0.000 0.000 0.242 43 I C 2.188 178.323 176.117 0.030 0.000 1.087 43 I CA 1.096 62.395 61.300 -0.002 0.000 1.393 43 I CB -0.931 37.047 38.000 -0.037 0.000 1.093 43 I HN 0.159 nan 8.210 nan 0.000 0.421 44 L N 0.327 121.580 121.223 0.049 0.000 2.270 44 L HA -0.228 4.112 4.340 -0.000 0.000 0.217 44 L C 2.378 179.304 176.870 0.093 0.000 1.107 44 L CA 1.241 56.127 54.840 0.076 0.000 0.772 44 L CB -0.377 41.747 42.059 0.109 0.000 0.902 44 L HN 0.251 nan 8.230 nan 0.000 0.439 45 L N -2.916 118.361 121.223 0.091 0.000 2.362 45 L HA 0.028 4.368 4.340 -0.000 0.000 0.204 45 L C 2.506 179.437 176.870 0.101 0.000 1.060 45 L CA 0.578 55.478 54.840 0.101 0.000 0.827 45 L CB -0.346 41.772 42.059 0.098 0.000 1.027 45 L HN 0.029 nan 8.230 nan 0.000 0.474 46 S N -0.461 115.288 115.700 0.082 0.000 2.387 46 S HA -0.065 4.405 4.470 -0.000 0.000 0.221 46 S C 2.114 176.749 174.600 0.058 0.000 1.041 46 S CA 1.228 59.475 58.200 0.079 0.000 0.959 46 S CB 0.008 63.245 63.200 0.063 0.000 0.843 46 S HN 0.358 nan 8.310 nan 0.000 0.488 47 S N 1.749 117.471 115.700 0.036 0.000 2.357 47 S HA 0.184 4.654 4.470 -0.000 0.000 0.221 47 S C 0.843 175.456 174.600 0.023 0.000 1.031 47 S CA 0.347 58.559 58.200 0.019 0.000 0.982 47 S CB -0.581 62.615 63.200 -0.006 0.000 0.853 47 S HN 0.517 nan 8.310 nan 0.000 0.458 48 I N 4.246 124.838 120.570 0.036 0.000 2.742 48 I HA 0.069 4.239 4.170 -0.000 0.000 0.287 48 I C -2.582 173.561 176.117 0.044 0.000 1.186 48 I CA -1.428 59.895 61.300 0.038 0.000 1.417 48 I CB 0.069 38.100 38.000 0.051 0.000 1.377 48 I HN 0.047 nan 8.210 nan 0.000 0.556 49 P HA 0.383 nan 4.420 nan 0.000 0.282 49 P C -0.029 177.297 177.300 0.044 0.000 1.249 49 P CA -0.205 62.898 63.100 0.004 0.000 0.806 49 P CB 1.593 33.273 31.700 -0.033 0.000 0.984 50 G N 0.429 109.295 108.800 0.111 0.000 2.871 50 G HA2 0.681 4.641 3.960 -0.000 0.000 0.282 50 G HA3 0.681 4.641 3.960 -0.000 0.000 0.282 50 G C -1.378 173.695 174.900 0.290 0.000 1.212 50 G CA -0.489 44.695 45.100 0.140 0.000 0.812 50 G HN 0.586 nan 8.290 nan 0.000 0.547 51 T N -2.849 111.811 114.554 0.176 0.000 2.900 51 T HA 0.860 5.210 4.350 -0.000 0.000 0.295 51 T C -0.579 174.084 174.700 -0.063 0.000 1.044 51 T CA 0.049 62.234 62.100 0.141 0.000 0.995 51 T CB 1.837 70.599 68.868 -0.176 0.000 1.072 51 T HN 2.121 nan 8.240 nan 0.000 0.473 52 A N 1.799 124.469 122.820 -0.250 0.000 2.594 52 A HA 0.646 4.966 4.320 -0.000 0.000 0.296 52 A C -0.634 176.775 177.584 -0.292 0.000 1.061 52 A CA -0.898 50.909 52.037 -0.383 0.000 0.689 52 A CB 1.401 19.982 19.000 -0.699 0.000 1.280 52 A HN 1.050 nan 8.150 nan 0.000 0.406 53 V N 2.408 122.217 119.914 -0.176 0.000 2.458 53 V HA 0.136 4.256 4.120 -0.000 0.000 0.287 53 V C 1.158 177.174 176.094 -0.130 0.000 1.009 53 V CA 1.301 63.536 62.300 -0.108 0.000 1.091 53 V CB 0.284 32.071 31.823 -0.060 0.000 0.960 53 V HN 0.979 nan 8.190 nan 0.000 0.476 54 T N 2.217 116.701 114.554 -0.117 0.000 3.044 54 T HA 0.155 4.505 4.350 -0.000 0.000 0.250 54 T C 0.603 175.277 174.700 -0.043 0.000 1.081 54 T CA 0.405 62.402 62.100 -0.172 0.000 1.040 54 T CB 0.276 69.017 68.868 -0.212 0.000 0.962 54 T HN 0.572 nan 8.240 nan 0.000 0.506 55 S N -0.093 115.620 115.700 0.022 0.000 2.565 55 S HA 0.609 5.079 4.470 -0.000 0.000 0.274 55 S C -1.762 172.892 174.600 0.090 0.000 1.144 55 S CA -0.682 57.569 58.200 0.086 0.000 0.849 55 S CB 1.679 64.933 63.200 0.090 0.000 1.103 55 S HN 0.030 nan 8.310 nan 0.000 0.455 56 V N 2.749 122.735 119.914 0.119 0.000 2.971 56 V HA 0.604 4.724 4.120 -0.000 0.000 0.309 56 V C -1.799 174.424 176.094 0.214 0.000 1.130 56 V CA -0.706 61.681 62.300 0.145 0.000 0.964 56 V CB 2.002 33.893 31.823 0.114 0.000 1.029 56 V HN 0.873 nan 8.190 nan 0.000 0.427 57 Y N 4.317 124.648 120.300 0.052 0.000 2.373 57 Y HA 0.616 5.166 4.550 -0.000 0.000 0.327 57 Y C -0.684 175.236 175.900 0.034 0.000 1.036 57 Y CA -1.051 57.072 58.100 0.038 0.000 1.265 57 Y CB 0.877 39.357 38.460 0.034 0.000 1.108 57 Y HN 0.487 nan 8.280 nan 0.000 0.471 58 I N 5.017 125.437 120.570 -0.250 0.000 2.519 58 I HA 0.128 4.298 4.170 -0.000 0.000 0.287 58 I C 1.342 177.105 176.117 -0.590 0.000 1.047 58 I CA 0.045 61.176 61.300 -0.281 0.000 1.381 58 I CB 1.428 39.333 38.000 -0.158 0.000 1.417 58 I HN 0.680 nan 8.210 nan 0.000 0.540 59 E N 2.578 122.514 120.200 -0.439 0.000 2.047 59 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 59 E C 0.769 177.171 176.600 -0.331 0.000 0.987 59 E CA 1.320 57.439 56.400 -0.469 0.000 0.799 59 E CB 0.252 29.835 29.700 -0.196 0.000 0.752 59 E HN 0.551 nan 8.360 nan 0.000 0.449 60 D N 0.172 120.446 120.400 -0.209 0.000 2.348 60 D HA 0.007 4.647 4.640 -0.000 0.000 0.211 60 D C -0.051 176.158 176.300 -0.150 0.000 0.998 60 D CA 0.039 53.953 54.000 -0.144 0.000 0.873 60 D CB 0.568 41.313 40.800 -0.092 0.000 0.925 60 D HN -0.139 nan 8.370 nan 0.000 0.524 61 V N 1.997 121.800 119.914 -0.185 0.000 2.583 61 V HA 0.047 4.167 4.120 -0.000 0.000 0.287 61 V C 1.275 177.265 176.094 -0.172 0.000 1.051 61 V CA -0.173 62.035 62.300 -0.154 0.000 1.010 61 V CB 1.512 33.265 31.823 -0.115 0.000 0.988 61 V HN -0.014 nan 8.190 nan 0.000 0.478 62 L N 3.686 124.778 121.223 -0.219 0.000 2.433 62 L HA 0.402 4.742 4.340 -0.000 0.000 0.200 62 L C 0.862 177.603 176.870 -0.215 0.000 1.059 62 L CA 0.843 55.516 54.840 -0.278 0.000 0.835 62 L CB -0.766 40.985 42.059 -0.514 0.000 1.076 62 L HN 0.594 nan 8.230 nan 0.000 0.481 63 H N -0.015 119.076 119.070 0.033 0.000 2.676 63 H HA 0.320 4.876 4.556 -0.000 0.000 0.352 63 H C 0.363 175.703 175.328 0.020 0.000 1.193 63 H CA -0.671 55.395 56.048 0.030 0.000 1.243 63 H CB 1.483 31.277 29.762 0.053 0.000 1.751 63 H HN 0.029 nan 8.280 nan 0.000 0.567 64 E N 1.252 121.514 120.200 0.103 0.000 2.274 64 E HA -0.069 4.281 4.350 -0.000 0.000 0.194 64 E C 0.402 177.033 176.600 0.052 0.000 0.996 64 E CA 0.522 56.916 56.400 -0.009 0.000 0.840 64 E CB 0.103 29.706 29.700 -0.161 0.000 0.772 64 E HN 0.517 nan 8.360 nan 0.000 0.491 65 F N 0.887 120.893 119.950 0.092 0.000 2.663 65 F HA 0.117 4.644 4.527 -0.000 0.000 0.299 65 F C 0.878 176.714 175.800 0.061 0.000 1.143 65 F CA -0.737 57.302 58.000 0.065 0.000 1.387 65 F CB 0.581 39.614 39.000 0.055 0.000 1.019 65 F HN -0.164 nan 8.300 nan 0.000 0.523 66 S N -0.368 115.470 115.700 0.230 0.000 2.713 66 S HA 0.351 4.821 4.470 -0.000 0.000 0.283 66 S C 0.027 174.681 174.600 0.090 0.000 1.161 66 S CA -0.367 57.912 58.200 0.132 0.000 0.999 66 S CB 1.855 65.097 63.200 0.069 0.000 1.039 66 S HN 0.076 nan 8.310 nan 0.000 0.548 67 T N 1.321 115.907 114.554 0.053 0.000 2.841 67 T HA 0.625 4.975 4.350 -0.000 0.000 0.283 67 T C -0.915 173.793 174.700 0.014 0.000 1.000 67 T CA -0.619 61.502 62.100 0.035 0.000 0.977 67 T CB 0.155 69.040 68.868 0.028 0.000 0.979 67 T HN 0.412 nan 8.240 nan 0.000 0.446 68 I N 6.280 126.855 120.570 0.009 0.000 2.359 68 I HA 0.359 4.529 4.170 -0.000 0.000 0.294 68 I C -2.115 174.000 176.117 -0.003 0.000 0.987 68 I CA -2.557 58.740 61.300 -0.005 0.000 1.225 68 I CB 1.735 39.728 38.000 -0.013 0.000 1.366 68 I HN 0.436 nan 8.210 nan 0.000 0.466 69 P HA 0.071 nan 4.420 nan 0.000 0.269 69 P C 0.857 178.154 177.300 -0.006 0.000 1.209 69 P CA 0.550 63.646 63.100 -0.006 0.000 0.776 69 P CB 0.662 32.357 31.700 -0.009 0.000 0.876 70 G N 0.698 109.496 108.800 -0.003 0.000 2.196 70 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.268 70 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.268 70 G C -0.035 174.867 174.900 0.003 0.000 0.975 70 G CA 0.220 45.319 45.100 -0.002 0.000 0.648 70 G HN 0.513 nan 8.290 nan 0.000 0.538 71 V N 0.671 120.588 119.914 0.005 0.000 2.326 71 V HA 0.408 4.528 4.120 -0.000 0.000 0.281 71 V C 1.395 177.500 176.094 0.019 0.000 1.015 71 V CA 0.065 62.373 62.300 0.013 0.000 0.823 71 V CB 1.372 33.201 31.823 0.010 0.000 1.009 71 V HN 0.327 nan 8.190 nan 0.000 0.436 72 K N 2.638 123.052 120.400 0.024 0.000 2.001 72 K HA -0.127 4.193 4.320 -0.000 0.000 0.214 72 K C 0.956 177.569 176.600 0.023 0.000 1.050 72 K CA 1.433 57.732 56.287 0.020 0.000 0.934 72 K CB 0.201 32.712 32.500 0.018 0.000 0.718 72 K HN 0.780 nan 8.250 nan 0.000 0.443 73 E N 1.721 121.941 120.200 0.034 0.000 2.418 73 E HA -0.027 4.323 4.350 -0.000 0.000 0.261 73 E C -0.547 176.077 176.600 0.041 0.000 1.070 73 E CA 0.077 56.501 56.400 0.039 0.000 0.931 73 E CB 0.554 30.288 29.700 0.056 0.000 0.954 73 E HN 0.233 nan 8.360 nan 0.000 0.439 74 D N 0.053 120.482 120.400 0.048 0.000 2.277 74 D HA 0.105 4.745 4.640 -0.000 0.000 0.250 74 D C 1.061 177.403 176.300 0.070 0.000 1.032 74 D CA -0.614 53.422 54.000 0.060 0.000 0.947 74 D CB 1.303 42.147 40.800 0.072 0.000 1.159 74 D HN 0.058 nan 8.370 nan 0.000 0.460 75 V N 2.093 122.052 119.914 0.075 0.000 2.278 75 V HA -0.271 3.849 4.120 -0.000 0.000 0.251 75 V C 2.205 178.343 176.094 0.074 0.000 1.062 75 V CA 1.805 64.146 62.300 0.068 0.000 1.038 75 V CB -0.516 31.348 31.823 0.068 0.000 0.646 75 V HN 0.586 nan 8.190 nan 0.000 0.447 76 V N -0.117 119.859 119.914 0.103 0.000 2.407 76 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 76 V C 2.454 178.595 176.094 0.078 0.000 1.055 76 V CA 2.195 64.551 62.300 0.094 0.000 1.049 76 V CB -0.693 31.232 31.823 0.171 0.000 0.662 76 V HN 0.659 nan 8.190 nan 0.000 0.455 77 E N 0.580 120.827 120.200 0.077 0.000 2.107 77 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 77 E C 1.996 178.634 176.600 0.063 0.000 0.982 77 E CA 1.361 57.798 56.400 0.063 0.000 0.809 77 E CB -0.232 29.501 29.700 0.055 0.000 0.756 77 E HN 0.582 nan 8.360 nan 0.000 0.459 78 I N 1.207 121.817 120.570 0.067 0.000 2.193 78 I HA -0.179 3.991 4.170 -0.000 0.000 0.240 78 I C 2.503 178.663 176.117 0.071 0.000 1.084 78 I CA 1.201 62.546 61.300 0.074 0.000 1.365 78 I CB -0.536 37.507 38.000 0.070 0.000 1.064 78 I HN 0.276 nan 8.210 nan 0.000 0.410 79 I N -0.850 119.757 120.570 0.062 0.000 2.530 79 I HA -0.264 3.906 4.170 -0.000 0.000 0.257 79 I C 2.354 178.500 176.117 0.049 0.000 1.179 79 I CA 1.460 62.794 61.300 0.056 0.000 1.440 79 I CB -0.294 37.732 38.000 0.043 0.000 1.087 79 I HN 0.152 nan 8.210 nan 0.000 0.440 80 L N 1.639 122.891 121.223 0.050 0.000 2.068 80 L HA -0.055 4.285 4.340 -0.000 0.000 0.204 80 L C 2.191 179.086 176.870 0.043 0.000 1.076 80 L CA 1.826 56.692 54.840 0.043 0.000 0.753 80 L CB -0.868 41.217 42.059 0.043 0.000 0.910 80 L HN 0.240 nan 8.230 nan 0.000 0.439 81 N N -1.131 117.602 118.700 0.055 0.000 2.223 81 N HA -0.169 4.571 4.740 -0.000 0.000 0.185 81 N C 1.777 177.322 175.510 0.059 0.000 1.016 81 N CA 1.009 54.097 53.050 0.063 0.000 0.863 81 N CB -0.119 38.422 38.487 0.090 0.000 0.983 81 N HN 0.266 nan 8.380 nan 0.000 0.429 82 L N 0.484 121.742 121.223 0.059 0.000 2.141 82 L HA -0.098 4.242 4.340 -0.000 0.000 0.209 82 L C 1.974 178.850 176.870 0.009 0.000 1.094 82 L CA 0.943 55.809 54.840 0.044 0.000 0.763 82 L CB -0.203 41.888 42.059 0.054 0.000 0.908 82 L HN 0.130 nan 8.230 nan 0.000 0.437 83 K N -0.015 120.391 120.400 0.011 0.000 2.280 83 K HA -0.217 4.103 4.320 -0.000 0.000 0.202 83 K C 1.820 178.414 176.600 -0.009 0.000 1.047 83 K CA 1.082 57.365 56.287 -0.007 0.000 0.942 83 K CB 0.018 32.524 32.500 0.011 0.000 0.739 83 K HN 0.250 nan 8.250 nan 0.000 0.457 84 E N 0.608 120.812 120.200 0.007 0.000 2.285 84 E HA -0.057 4.293 4.350 -0.000 0.000 0.194 84 E C -0.058 176.545 176.600 0.005 0.000 0.997 84 E CA -0.034 56.373 56.400 0.010 0.000 0.845 84 E CB 0.230 29.945 29.700 0.026 0.000 0.782 84 E HN 0.007 nan 8.360 nan 0.000 0.491 85 L N 1.104 122.325 121.223 -0.004 0.000 2.462 85 L HA 0.146 4.486 4.340 -0.000 0.000 0.272 85 L C -0.702 176.145 176.870 -0.039 0.000 1.166 85 L CA 0.174 55.001 54.840 -0.021 0.000 0.880 85 L CB 1.247 43.278 42.059 -0.046 0.000 1.142 85 L HN -0.171 nan 8.230 nan 0.000 0.473 86 V N 7.471 127.366 119.914 -0.033 0.000 2.378 86 V HA 0.648 4.768 4.120 -0.000 0.000 0.288 86 V C -0.340 175.720 176.094 -0.057 0.000 1.016 86 V CA -0.177 62.097 62.300 -0.043 0.000 0.840 86 V CB 1.618 33.427 31.823 -0.023 0.000 0.994 86 V HN 0.783 nan 8.190 nan 0.000 0.431 87 V N 4.611 124.474 119.914 -0.085 0.000 3.177 87 V HA 0.832 4.952 4.120 -0.000 0.000 0.319 87 V C -0.330 175.639 176.094 -0.209 0.000 1.125 87 V CA -1.023 61.223 62.300 -0.089 0.000 1.029 87 V CB 1.965 33.784 31.823 -0.007 0.000 1.119 87 V HN 0.898 nan 8.190 nan 0.000 0.452 88 R N 1.383 121.767 120.500 -0.193 0.000 2.549 88 R HA 0.422 4.762 4.340 -0.000 0.000 0.291 88 R C -2.138 174.073 176.300 -0.149 0.000 1.164 88 R CA -0.344 55.584 56.100 -0.288 0.000 0.973 88 R CB 1.323 31.545 30.300 -0.130 0.000 1.210 88 R HN 0.756 nan 8.270 nan 0.000 0.422 89 F N 3.220 123.178 119.950 0.014 0.000 2.399 89 F HA 0.359 4.886 4.527 0.000 0.000 0.328 89 F C 1.453 177.260 175.800 0.012 0.000 1.084 89 F CA -1.337 56.669 58.000 0.011 0.000 1.053 89 F CB 0.465 39.471 39.000 0.011 0.000 1.209 89 F HN 0.353 nan 8.300 nan 0.000 0.502 90 L N 1.460 122.803 121.223 0.199 0.000 2.375 90 L HA 0.288 4.628 4.340 -0.000 0.000 0.215 90 L C -0.286 176.644 176.870 0.101 0.000 1.108 90 L CA 0.939 55.843 54.840 0.107 0.000 0.830 90 L CB -0.758 41.346 42.059 0.076 0.000 0.959 90 L HN 0.864 nan 8.230 nan 0.000 0.457 91 N N -4.017 114.759 118.700 0.126 0.000 2.494 91 N HA 0.432 5.172 4.740 -0.000 0.000 0.270 91 N C -2.492 173.073 175.510 0.092 0.000 1.285 91 N CA -1.632 51.470 53.050 0.087 0.000 0.812 91 N CB 0.566 39.084 38.487 0.052 0.000 1.557 91 N HN -0.394 nan 8.380 nan 0.000 0.487 92 P HA -0.263 nan 4.420 nan 0.000 0.218 92 P C 1.152 178.465 177.300 0.022 0.000 1.152 92 P CA 1.582 64.711 63.100 0.049 0.000 0.857 92 P CB 0.152 31.869 31.700 0.028 0.000 0.787 93 S N -1.540 114.167 115.700 0.011 0.000 2.440 93 S HA -0.140 4.330 4.470 -0.000 0.000 0.240 93 S C 0.672 175.244 174.600 -0.047 0.000 1.014 93 S CA 0.801 58.993 58.200 -0.014 0.000 0.980 93 S CB -0.848 62.347 63.200 -0.010 0.000 0.775 93 S HN -0.034 nan 8.310 nan 0.000 0.499 94 L N 2.033 123.222 121.223 -0.057 0.000 2.314 94 L HA 0.414 4.754 4.340 -0.000 0.000 0.275 94 L C 0.737 177.474 176.870 -0.222 0.000 1.068 94 L CA -0.232 54.492 54.840 -0.194 0.000 0.894 94 L CB 1.422 43.322 42.059 -0.266 0.000 1.275 94 L HN 0.020 nan 8.230 nan 0.000 0.432 95 Q N -0.051 119.644 119.800 -0.175 0.000 2.178 95 Q HA 0.128 4.468 4.340 -0.000 0.000 0.195 95 Q C 0.735 176.642 176.000 -0.155 0.000 0.960 95 Q CA 0.640 56.383 55.803 -0.101 0.000 0.843 95 Q CB 0.459 29.164 28.738 -0.054 0.000 0.927 95 Q HN 0.480 nan 8.270 nan 0.000 0.487 96 T N 0.761 115.203 114.554 -0.187 0.000 2.892 96 T HA 0.544 4.894 4.350 -0.000 0.000 0.311 96 T C -1.470 173.100 174.700 -0.217 0.000 1.033 96 T CA -0.596 61.406 62.100 -0.164 0.000 0.991 96 T CB 0.548 69.371 68.868 -0.075 0.000 0.981 96 T HN -0.096 nan 8.240 nan 0.000 0.457 97 V N 5.440 125.177 119.914 -0.294 0.000 2.384 97 V HA 0.439 4.559 4.120 -0.000 0.000 0.287 97 V C 0.624 176.649 176.094 -0.114 0.000 1.020 97 V CA -0.739 61.415 62.300 -0.243 0.000 0.850 97 V CB 1.700 33.293 31.823 -0.383 0.000 0.987 97 V HN 0.913 nan 8.190 nan 0.000 0.436 98 T N 6.771 121.288 114.554 -0.063 0.000 2.747 98 T HA 0.437 4.787 4.350 -0.000 0.000 0.301 98 T C -0.205 174.509 174.700 0.023 0.000 0.952 98 T CA -0.153 61.941 62.100 -0.010 0.000 0.983 98 T CB 0.271 69.143 68.868 0.007 0.000 0.930 98 T HN 0.252 nan 8.240 nan 0.000 0.494 99 L N 4.773 126.008 121.223 0.020 0.000 2.349 99 L HA 0.468 4.808 4.340 -0.000 0.000 0.275 99 L C -0.234 176.827 176.870 0.318 0.000 1.115 99 L CA 0.087 54.974 54.840 0.078 0.000 0.820 99 L CB 0.614 42.541 42.059 -0.219 0.000 1.135 99 L HN 0.512 nan 8.230 nan 0.000 0.445 100 L N 5.041 126.494 121.223 0.383 0.000 2.334 100 L HA 0.669 5.009 4.340 -0.000 0.000 0.276 100 L C -0.751 176.226 176.870 0.178 0.000 1.014 100 L CA -0.569 54.447 54.840 0.294 0.000 0.815 100 L CB 1.888 44.033 42.059 0.143 0.000 1.268 100 L HN 0.434 nan 8.230 nan 0.000 0.428 101 L N 2.931 124.086 121.223 -0.112 0.000 2.549 101 L HA 0.486 4.826 4.340 -0.000 0.000 0.259 101 L C -1.511 175.200 176.870 -0.264 0.000 0.934 101 L CA -0.517 54.066 54.840 -0.427 0.000 0.865 101 L CB 2.396 43.655 42.059 -1.333 0.000 1.352 101 L HN 0.630 nan 8.230 nan 0.000 0.410 102 K N 3.600 123.883 120.400 -0.195 0.000 2.565 102 K HA 0.817 5.137 4.320 -0.000 0.000 0.249 102 K C -1.681 174.848 176.600 -0.119 0.000 0.958 102 K CA -0.303 55.908 56.287 -0.128 0.000 0.806 102 K CB 2.107 34.564 32.500 -0.072 0.000 1.194 102 K HN 0.644 nan 8.250 nan 0.000 0.434 103 A N 3.696 126.449 122.820 -0.112 0.000 2.449 103 A HA 0.688 5.008 4.320 -0.000 0.000 0.302 103 A C -1.440 176.105 177.584 -0.065 0.000 1.048 103 A CA -0.701 51.282 52.037 -0.090 0.000 0.708 103 A CB 1.549 20.484 19.000 -0.108 0.000 1.274 103 A HN 0.715 nan 8.150 nan 0.000 0.410 104 E N -0.018 120.153 120.200 -0.049 0.000 2.359 104 E HA 0.704 5.054 4.350 -0.000 0.000 0.266 104 E C 0.474 177.056 176.600 -0.029 0.000 0.920 104 E CA 0.448 56.826 56.400 -0.037 0.000 0.788 104 E CB 1.857 31.539 29.700 -0.031 0.000 1.279 104 E HN 1.882 nan 8.360 nan 0.000 0.438 105 G N 1.424 110.210 108.800 -0.023 0.000 2.697 105 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.240 105 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.240 105 G C -2.035 172.857 174.900 -0.013 0.000 1.346 105 G CA -0.656 44.435 45.100 -0.016 0.000 0.887 105 G HN 0.528 nan 8.290 nan 0.000 0.569 106 P HA 0.128 nan 4.420 nan 0.000 0.297 106 P C 0.153 177.450 177.300 -0.004 0.000 1.544 106 P CA 1.230 64.328 63.100 -0.003 0.000 0.798 106 P CB -0.326 31.373 31.700 -0.002 0.000 1.757 107 K N 0.405 120.798 120.400 -0.011 0.000 2.267 107 K HA 0.308 4.628 4.320 -0.000 0.000 0.246 107 K C -0.553 176.033 176.600 -0.022 0.000 0.954 107 K CA -0.751 55.526 56.287 -0.018 0.000 0.824 107 K CB 1.585 34.067 32.500 -0.030 0.000 1.167 107 K HN -0.104 nan 8.250 nan 0.000 0.431 108 E N 1.755 121.939 120.200 -0.028 0.000 2.259 108 E HA 0.159 4.509 4.350 -0.000 0.000 0.281 108 E C -0.901 175.614 176.600 -0.141 0.000 1.027 108 E CA -0.729 55.634 56.400 -0.062 0.000 0.838 108 E CB 1.706 31.382 29.700 -0.039 0.000 1.066 108 E HN 0.253 nan 8.360 nan 0.000 0.401 109 V N 4.414 124.214 119.914 -0.189 0.000 2.334 109 V HA 0.187 4.307 4.120 -0.000 0.000 0.267 109 V C 0.124 176.078 176.094 -0.234 0.000 1.040 109 V CA -0.403 61.788 62.300 -0.181 0.000 0.866 109 V CB 0.489 32.228 31.823 -0.139 0.000 1.019 109 V HN 0.574 nan 8.190 nan 0.000 0.468 110 K N 2.710 123.012 120.400 -0.162 0.000 2.168 110 K HA 0.726 5.046 4.320 -0.000 0.000 0.239 110 K C 1.275 177.893 176.600 0.029 0.000 0.999 110 K CA -0.077 56.152 56.287 -0.097 0.000 0.900 110 K CB 1.438 33.895 32.500 -0.071 0.000 1.111 110 K HN 0.545 nan 8.250 nan 0.000 0.452 111 A N 1.329 124.218 122.820 0.114 0.000 2.070 111 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 111 A C 1.770 179.514 177.584 0.266 0.000 1.159 111 A CA 1.336 53.538 52.037 0.274 0.000 0.656 111 A CB -0.590 18.511 19.000 0.169 0.000 0.800 111 A HN 0.758 nan 8.150 nan 0.000 0.453 112 R N -0.097 120.481 120.500 0.129 0.000 2.237 112 R HA -0.126 4.214 4.340 -0.000 0.000 0.219 112 R C 0.179 176.535 176.300 0.094 0.000 1.080 112 R CA 1.703 57.863 56.100 0.101 0.000 0.995 112 R CB -0.735 29.597 30.300 0.052 0.000 0.875 112 R HN 0.309 nan 8.270 nan 0.000 0.462 113 D N 0.466 120.899 120.400 0.055 0.000 2.348 113 D HA 0.013 4.653 4.640 -0.000 0.000 0.216 113 D C -0.209 176.051 176.300 -0.067 0.000 0.970 113 D CA 0.528 54.505 54.000 -0.040 0.000 0.889 113 D CB -0.168 40.552 40.800 -0.132 0.000 0.912 113 D HN 0.104 nan 8.370 nan 0.000 0.524 114 F N 1.033 120.985 119.950 0.004 0.000 2.495 114 F HA 0.117 4.644 4.527 -0.000 0.000 0.365 114 F C 0.506 176.314 175.800 0.015 0.000 1.090 114 F CA -1.264 56.744 58.000 0.012 0.000 1.235 114 F CB 0.396 39.408 39.000 0.021 0.000 1.119 114 F HN -0.182 nan 8.300 nan 0.000 0.562 115 L N 4.109 125.438 121.223 0.177 0.000 2.559 115 L HA 0.291 4.631 4.340 -0.000 0.000 0.274 115 L C -2.553 174.395 176.870 0.130 0.000 1.205 115 L CA -1.780 53.129 54.840 0.115 0.000 0.907 115 L CB -1.136 40.971 42.059 0.079 0.000 1.153 115 L HN 0.290 nan 8.230 nan 0.000 0.490 116 P HA 0.140 nan 4.420 nan 0.000 0.265 116 P C -0.785 176.554 177.300 0.066 0.000 1.187 116 P CA -0.009 63.138 63.100 0.079 0.000 0.766 116 P CB 0.760 32.495 31.700 0.059 0.000 0.820 117 V N 2.384 122.334 119.914 0.061 0.000 2.555 117 V HA 0.414 4.534 4.120 -0.000 0.000 0.302 117 V C 1.260 177.378 176.094 0.041 0.000 1.038 117 V CA -0.286 62.041 62.300 0.044 0.000 0.887 117 V CB 1.031 32.875 31.823 0.035 0.000 0.991 117 V HN 0.683 nan 8.190 nan 0.000 0.434 118 A N 3.022 125.860 122.820 0.030 0.000 1.873 118 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 118 A C 1.459 179.065 177.584 0.038 0.000 1.269 118 A CA 2.804 54.858 52.037 0.028 0.000 0.671 118 A CB -0.658 18.353 19.000 0.018 0.000 0.842 118 A HN 0.919 nan 8.150 nan 0.000 0.460 119 D N -1.767 118.657 120.400 0.039 0.000 2.328 119 D HA 0.308 4.948 4.640 -0.000 0.000 0.221 119 D C -0.330 176.035 176.300 0.109 0.000 1.072 119 D CA 0.107 54.144 54.000 0.061 0.000 0.850 119 D CB 0.397 41.227 40.800 0.050 0.000 0.922 119 D HN 0.173 nan 8.370 nan 0.000 0.516 120 V N 0.891 120.870 119.914 0.108 0.000 2.581 120 V HA 0.360 4.480 4.120 -0.000 0.000 0.303 120 V C -0.037 176.125 176.094 0.114 0.000 1.041 120 V CA -0.891 61.514 62.300 0.174 0.000 0.907 120 V CB 2.299 34.232 31.823 0.183 0.000 0.994 120 V HN -0.020 nan 8.190 nan 0.000 0.442 121 E N 4.154 124.416 120.200 0.103 0.000 2.266 121 E HA 0.501 4.851 4.350 -0.000 0.000 0.268 121 E C -1.673 174.948 176.600 0.035 0.000 0.879 121 E CA -0.707 55.727 56.400 0.057 0.000 0.762 121 E CB 2.225 31.948 29.700 0.040 0.000 1.199 121 E HN 0.655 nan 8.360 nan 0.000 0.422 122 I N 5.166 125.754 120.570 0.029 0.000 2.330 122 I HA 0.206 4.376 4.170 -0.000 0.000 0.286 122 I C 1.365 177.490 176.117 0.014 0.000 1.025 122 I CA -0.329 60.978 61.300 0.012 0.000 1.197 122 I CB 1.027 39.039 38.000 0.019 0.000 1.358 122 I HN 0.534 nan 8.210 nan 0.000 0.467 123 M N 3.378 122.979 119.600 0.002 0.000 2.558 123 M HA 0.024 4.504 4.480 -0.000 0.000 0.255 123 M C 0.421 176.730 176.300 0.015 0.000 1.113 123 M CA 0.949 56.253 55.300 0.007 0.000 1.097 123 M CB -0.079 32.520 32.600 -0.002 0.000 1.426 123 M HN 0.500 nan 8.290 nan 0.000 0.488 124 N N -0.080 118.629 118.700 0.014 0.000 3.025 124 N HA 0.173 4.913 4.740 -0.000 0.000 0.315 124 N C -2.116 173.418 175.510 0.039 0.000 1.511 124 N CA -1.439 51.626 53.050 0.024 0.000 1.097 124 N CB 0.452 38.949 38.487 0.017 0.000 1.395 124 N HN 0.003 nan 8.380 nan 0.000 0.511 125 P HA -0.048 nan 4.420 nan 0.000 0.213 125 P C 0.561 177.890 177.300 0.050 0.000 1.170 125 P CA 1.028 64.160 63.100 0.053 0.000 0.893 125 P CB 0.370 32.097 31.700 0.044 0.000 0.784 126 D N -0.840 119.585 120.400 0.041 0.000 2.392 126 D HA -0.038 4.602 4.640 -0.000 0.000 0.228 126 D C 0.821 177.152 176.300 0.051 0.000 1.003 126 D CA 0.274 54.297 54.000 0.039 0.000 0.917 126 D CB -0.486 40.339 40.800 0.041 0.000 0.890 126 D HN 0.068 nan 8.370 nan 0.000 0.532 127 L N 1.491 122.749 121.223 0.059 0.000 2.529 127 L HA -0.070 4.270 4.340 -0.000 0.000 0.287 127 L C 0.271 177.192 176.870 0.086 0.000 1.241 127 L CA 0.429 55.317 54.840 0.080 0.000 0.857 127 L CB 0.375 42.478 42.059 0.072 0.000 1.113 127 L HN 0.046 nan 8.230 nan 0.000 0.504 128 H N 5.677 124.774 119.070 0.044 0.000 2.594 128 H HA 0.209 4.765 4.556 -0.000 0.000 0.304 128 H C 0.529 175.886 175.328 0.049 0.000 1.068 128 H CA -0.433 55.640 56.048 0.041 0.000 1.308 128 H CB 0.984 30.763 29.762 0.029 0.000 1.409 128 H HN 0.562 nan 8.280 nan 0.000 0.460 129 I N 2.723 123.300 120.570 0.012 0.000 2.385 129 I HA 0.172 4.342 4.170 -0.000 0.000 0.244 129 I C 1.130 177.345 176.117 0.164 0.000 1.089 129 I CA 0.634 61.992 61.300 0.098 0.000 1.410 129 I CB -0.800 37.232 38.000 0.053 0.000 1.117 129 I HN 0.500 nan 8.210 nan 0.000 0.429 130 A N 0.289 123.164 122.820 0.091 0.000 2.586 130 A HA 0.613 4.933 4.320 -0.000 0.000 0.290 130 A C -0.734 176.983 177.584 0.222 0.000 1.086 130 A CA -0.272 51.874 52.037 0.183 0.000 0.665 130 A CB 0.845 19.889 19.000 0.075 0.000 1.279 130 A HN 0.180 nan 8.150 nan 0.000 0.423 131 T N -0.354 114.324 114.554 0.207 0.000 2.842 131 T HA 0.579 4.929 4.350 -0.000 0.000 0.308 131 T C -0.839 173.899 174.700 0.063 0.000 1.041 131 T CA -0.361 61.828 62.100 0.149 0.000 0.964 131 T CB 0.646 69.595 68.868 0.135 0.000 0.972 131 T HN 0.694 nan 8.240 nan 0.000 0.460 132 L N 2.823 124.066 121.223 0.034 0.000 2.289 132 L HA 0.563 4.903 4.340 -0.000 0.000 0.285 132 L C 0.999 177.875 176.870 0.010 0.000 1.049 132 L CA -0.213 54.635 54.840 0.012 0.000 0.804 132 L CB 1.425 43.479 42.059 -0.007 0.000 1.195 132 L HN 0.742 nan 8.230 nan 0.000 0.428 133 E N 2.786 122.990 120.200 0.007 0.000 2.025 133 E HA 0.162 4.512 4.350 -0.000 0.000 0.198 133 E C -0.560 176.041 176.600 0.000 0.000 0.955 133 E CA 0.974 57.377 56.400 0.005 0.000 0.862 133 E CB 0.384 30.087 29.700 0.004 0.000 0.837 133 E HN 0.614 nan 8.360 nan 0.000 0.488 134 E N -1.762 118.437 120.200 -0.002 0.000 2.366 134 E HA 0.425 4.775 4.350 -0.000 0.000 0.278 134 E C -0.136 176.460 176.600 -0.007 0.000 0.923 134 E CA -0.367 56.030 56.400 -0.005 0.000 0.761 134 E CB 1.526 31.224 29.700 -0.004 0.000 1.231 134 E HN 0.520 nan 8.360 nan 0.000 0.443 135 G N 1.616 110.410 108.800 -0.009 0.000 2.258 135 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.274 135 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.274 135 G C 0.464 175.356 174.900 -0.013 0.000 1.021 135 G CA 0.320 45.414 45.100 -0.011 0.000 0.798 135 G HN 0.688 nan 8.290 nan 0.000 0.507 136 G N -0.313 108.479 108.800 -0.014 0.000 2.391 136 G HA2 0.532 4.492 3.960 -0.000 0.000 0.305 136 G HA3 0.532 4.492 3.960 -0.000 0.000 0.305 136 G C 0.103 174.988 174.900 -0.025 0.000 1.072 136 G CA -0.599 44.491 45.100 -0.017 0.000 1.016 136 G HN 0.364 nan 8.290 nan 0.000 0.418 137 R N 2.667 123.150 120.500 -0.028 0.000 2.275 137 R HA 0.323 4.663 4.340 -0.000 0.000 0.326 137 R C -1.470 174.803 176.300 -0.045 0.000 0.973 137 R CA -0.803 55.276 56.100 -0.036 0.000 0.854 137 R CB 1.402 31.682 30.300 -0.033 0.000 1.156 137 R HN 0.380 nan 8.270 nan 0.000 0.487 138 L N 4.478 125.669 121.223 -0.053 0.000 2.377 138 L HA 0.422 4.762 4.340 -0.000 0.000 0.270 138 L C -1.453 175.370 176.870 -0.078 0.000 0.991 138 L CA -0.545 54.257 54.840 -0.064 0.000 0.851 138 L CB 1.383 43.406 42.059 -0.060 0.000 1.218 138 L HN 0.416 nan 8.230 nan 0.000 0.420 139 N N 6.162 124.817 118.700 -0.075 0.000 2.491 139 N HA 0.711 5.451 4.740 -0.000 0.000 0.274 139 N C -1.034 174.442 175.510 -0.055 0.000 1.023 139 N CA -0.563 52.447 53.050 -0.066 0.000 0.902 139 N CB 1.123 39.581 38.487 -0.048 0.000 1.267 139 N HN 0.617 nan 8.380 nan 0.000 0.503 140 M N 1.203 120.786 119.600 -0.029 0.000 2.631 140 M HA 0.607 5.087 4.480 -0.000 0.000 0.288 140 M C -1.690 174.692 176.300 0.136 0.000 1.260 140 M CA -0.304 55.020 55.300 0.040 0.000 0.842 140 M CB 1.550 34.175 32.600 0.043 0.000 1.743 140 M HN 0.391 nan 8.290 nan 0.000 0.461 141 E N 2.172 122.498 120.200 0.210 0.000 2.235 141 E HA 0.542 4.892 4.350 -0.000 0.000 0.252 141 E C -0.837 175.893 176.600 0.217 0.000 0.886 141 E CA -0.927 55.610 56.400 0.230 0.000 0.767 141 E CB 2.299 32.127 29.700 0.213 0.000 1.205 141 E HN 0.603 nan 8.360 nan 0.000 0.421 142 V N 0.927 120.975 119.914 0.224 0.000 2.347 142 V HA 0.492 4.612 4.120 -0.000 0.000 0.280 142 V C 0.210 176.332 176.094 0.047 0.000 1.021 142 V CA -0.955 61.424 62.300 0.131 0.000 0.847 142 V CB 1.058 32.953 31.823 0.120 0.000 0.990 142 V HN 0.569 nan 8.190 nan 0.000 0.444 143 R N 2.887 123.409 120.500 0.038 0.000 2.738 143 R HA 0.706 5.046 4.340 -0.000 0.000 0.268 143 R C -0.941 175.354 176.300 -0.008 0.000 1.062 143 R CA -0.233 55.871 56.100 0.007 0.000 1.158 143 R CB 1.560 31.864 30.300 0.007 0.000 1.046 143 R HN 0.726 nan 8.270 nan 0.000 0.493 144 V N 1.657 121.574 119.914 0.004 0.000 2.851 144 V HA 0.283 4.403 4.120 -0.000 0.000 0.307 144 V C -1.067 175.117 176.094 0.150 0.000 1.129 144 V CA -0.799 61.548 62.300 0.078 0.000 0.932 144 V CB 2.382 34.297 31.823 0.153 0.000 1.024 144 V HN 0.800 nan 8.190 nan 0.000 0.426 145 D N 1.155 121.741 120.400 0.311 0.000 2.592 145 D HA 0.712 5.352 4.640 -0.000 0.000 0.263 145 D C -0.860 175.874 176.300 0.723 0.000 1.132 145 D CA -0.837 53.411 54.000 0.414 0.000 0.996 145 D CB 1.809 42.815 40.800 0.343 0.000 1.442 145 D HN 0.606 nan 8.370 nan 0.000 0.486 146 R N 0.129 120.900 120.500 0.451 0.000 2.310 146 R HA 0.827 5.167 4.340 -0.000 0.000 0.324 146 R C -0.047 176.040 176.300 -0.356 0.000 0.955 146 R CA -0.972 55.276 56.100 0.247 0.000 0.830 146 R CB 1.750 32.218 30.300 0.280 0.000 1.154 146 R HN 0.400 nan 8.270 nan 0.000 0.458 147 G N 0.998 109.127 108.800 -1.119 0.000 2.815 147 G HA2 0.607 4.567 3.960 -0.000 0.000 0.305 147 G HA3 0.607 4.567 3.960 -0.000 0.000 0.305 147 G C -1.267 173.107 174.900 -0.876 0.000 1.277 147 G CA -0.441 43.741 45.100 -1.530 0.000 0.795 147 G HN 0.565 nan 8.290 nan 0.000 0.528 148 V N -2.765 116.821 119.914 -0.547 0.000 2.760 148 V HA 0.915 5.035 4.120 -0.000 0.000 0.309 148 V C 0.727 176.869 176.094 0.079 0.000 1.077 148 V CA 0.468 62.706 62.300 -0.103 0.000 0.910 148 V CB 0.823 32.605 31.823 -0.069 0.000 1.008 148 V HN 2.750 nan 8.190 nan 0.000 0.424 149 G N 2.551 111.463 108.800 0.186 0.000 2.562 149 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.250 149 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.250 149 G C -0.976 174.135 174.900 0.351 0.000 1.269 149 G CA 0.587 45.823 45.100 0.227 0.000 0.919 149 G HN 2.198 nan 8.290 nan 0.000 0.574 150 Y N 0.148 120.542 120.300 0.156 0.000 2.352 150 Y HA 0.614 5.164 4.550 0.000 0.000 0.339 150 Y C -0.007 175.985 175.900 0.153 0.000 0.992 150 Y CA -0.987 57.198 58.100 0.141 0.000 1.100 150 Y CB 1.875 40.386 38.460 0.085 0.000 1.192 150 Y HN 0.691 nan 8.280 nan 0.000 0.458 151 V N 8.660 128.318 119.914 -0.427 0.000 2.380 151 V HA 0.356 4.476 4.120 -0.000 0.000 0.286 151 V C -2.432 173.327 176.094 -0.558 0.000 1.015 151 V CA -2.151 59.946 62.300 -0.338 0.000 0.834 151 V CB 1.253 33.102 31.823 0.044 0.000 1.009 151 V HN 0.721 nan 8.190 nan 0.000 0.428 152 P HA 0.059 nan 4.420 nan 0.000 0.265 152 P C 0.933 178.145 177.300 -0.148 0.000 1.187 152 P CA 0.292 63.169 63.100 -0.371 0.000 0.766 152 P CB 0.881 32.472 31.700 -0.181 0.000 0.820 153 A N 3.175 125.936 122.820 -0.098 0.000 2.032 153 A HA -0.246 4.074 4.320 -0.000 0.000 0.221 153 A C 2.054 179.400 177.584 -0.396 0.000 1.165 153 A CA 1.713 53.641 52.037 -0.182 0.000 0.645 153 A CB -0.998 17.960 19.000 -0.070 0.000 0.807 153 A HN 0.640 nan 8.150 nan 0.000 0.453 154 E N -0.449 119.623 120.200 -0.213 0.000 2.107 154 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 154 E C 1.957 178.455 176.600 -0.170 0.000 0.982 154 E CA 0.941 57.235 56.400 -0.175 0.000 0.809 154 E CB -0.027 29.617 29.700 -0.094 0.000 0.756 154 E HN 0.614 nan 8.360 nan 0.000 0.459 155 K N -0.493 119.826 120.400 -0.135 0.000 2.057 155 K HA -0.196 4.124 4.320 -0.000 0.000 0.207 155 K C 2.188 178.768 176.600 -0.033 0.000 1.049 155 K CA 1.858 58.106 56.287 -0.065 0.000 0.931 155 K CB -0.174 32.306 32.500 -0.033 0.000 0.714 155 K HN 0.379 nan 8.250 nan 0.000 0.440 156 H N -1.622 117.432 119.070 -0.027 0.000 2.370 156 H HA 0.191 4.747 4.556 -0.000 0.000 0.304 156 H C 0.787 176.112 175.328 -0.005 0.000 1.055 156 H CA 0.651 56.696 56.048 -0.006 0.000 1.373 156 H CB -0.473 29.298 29.762 0.014 0.000 1.423 156 H HN 0.146 nan 8.280 nan 0.000 0.533 157 G N 2.409 110.850 108.800 -0.600 0.000 2.381 157 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.281 157 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.281 157 G C -0.341 174.600 174.900 0.068 0.000 0.984 157 G CA 0.268 45.220 45.100 -0.247 0.000 1.339 157 G HN 0.397 nan 8.290 nan 0.000 0.485 158 I N 1.657 122.404 120.570 0.296 0.000 2.575 158 I HA 0.242 4.412 4.170 -0.000 0.000 0.285 158 I C 0.902 177.079 176.117 0.100 0.000 1.085 158 I CA 0.053 61.496 61.300 0.237 0.000 1.403 158 I CB 1.256 39.394 38.000 0.228 0.000 1.409 158 I HN 0.514 nan 8.210 nan 0.000 0.557 159 K N 5.229 125.662 120.400 0.054 0.000 2.842 159 K HA 0.310 4.630 4.320 -0.000 0.000 0.176 159 K C -0.529 176.059 176.600 -0.020 0.000 1.080 159 K CA -0.534 55.761 56.287 0.014 0.000 0.954 159 K CB 0.892 33.397 32.500 0.008 0.000 1.203 159 K HN 0.347 nan 8.250 nan 0.000 0.611 160 D N 1.020 121.397 120.400 -0.039 0.000 2.146 160 D HA -0.049 4.591 4.640 -0.000 0.000 0.209 160 D C 0.138 176.340 176.300 -0.163 0.000 0.973 160 D CA 0.836 54.786 54.000 -0.084 0.000 0.860 160 D CB 0.241 40.993 40.800 -0.079 0.000 1.015 160 D HN 0.204 nan 8.370 nan 0.000 0.465 161 R N -0.039 120.308 120.500 -0.255 0.000 2.599 161 R HA 0.276 4.616 4.340 -0.000 0.000 0.295 161 R C 0.656 176.840 176.300 -0.192 0.000 0.963 161 R CA -0.585 55.276 56.100 -0.398 0.000 0.883 161 R CB 1.691 31.307 30.300 -1.140 0.000 1.171 161 R HN -0.077 nan 8.270 nan 0.000 0.450 162 I N 2.507 123.019 120.570 -0.097 0.000 2.315 162 I HA -0.245 3.925 4.170 -0.000 0.000 0.251 162 I C 0.169 176.336 176.117 0.083 0.000 1.125 162 I CA 2.013 63.315 61.300 0.004 0.000 1.392 162 I CB -0.130 37.880 38.000 0.017 0.000 1.065 162 I HN 0.741 nan 8.210 nan 0.000 0.424 163 N N 0.862 119.675 118.700 0.188 0.000 2.398 163 N HA 0.291 5.031 4.740 -0.000 0.000 0.188 163 N C 0.655 176.364 175.510 0.332 0.000 1.122 163 N CA 0.280 53.498 53.050 0.279 0.000 0.866 163 N CB 0.016 38.718 38.487 0.357 0.000 0.970 163 N HN 0.446 nan 8.380 nan 0.000 0.462 164 A N 1.472 124.489 122.820 0.328 0.000 2.346 164 A HA 0.479 4.799 4.320 -0.000 0.000 0.252 164 A C 0.152 177.833 177.584 0.162 0.000 1.089 164 A CA -0.261 51.960 52.037 0.307 0.000 0.797 164 A CB 0.025 19.126 19.000 0.169 0.000 1.047 164 A HN 0.353 nan 8.150 nan 0.000 0.494 165 I N -1.666 118.985 120.570 0.136 0.000 2.478 165 I HA 0.549 4.719 4.170 -0.000 0.000 0.287 165 I C -2.971 173.195 176.117 0.082 0.000 1.042 165 I CA -2.529 58.820 61.300 0.081 0.000 1.067 165 I CB 2.147 40.179 38.000 0.054 0.000 1.233 165 I HN 0.222 nan 8.210 nan 0.000 0.431 166 P HA 0.284 nan 4.420 nan 0.000 0.272 166 P C -0.690 176.675 177.300 0.108 0.000 1.230 166 P CA -0.221 62.961 63.100 0.137 0.000 0.788 166 P CB 1.106 32.801 31.700 -0.007 0.000 0.949 167 V N 0.763 120.788 119.914 0.185 0.000 3.074 167 V HA 0.325 4.445 4.120 -0.000 0.000 0.314 167 V C -0.178 176.003 176.094 0.146 0.000 1.117 167 V CA -0.864 61.502 62.300 0.111 0.000 1.014 167 V CB 1.905 33.763 31.823 0.058 0.000 1.057 167 V HN 0.432 nan 8.190 nan 0.000 0.438 168 D N 1.857 122.313 120.400 0.093 0.000 2.382 168 D HA 0.394 5.034 4.640 -0.000 0.000 0.245 168 D C 0.066 176.383 176.300 0.029 0.000 1.120 168 D CA 0.151 54.203 54.000 0.086 0.000 0.890 168 D CB 1.646 42.585 40.800 0.231 0.000 1.201 168 D HN 0.776 nan 8.370 nan 0.000 0.433 169 A N 1.695 124.466 122.820 -0.082 0.000 2.294 169 A HA 0.356 4.676 4.320 -0.000 0.000 0.316 169 A C 0.366 177.937 177.584 -0.022 0.000 1.359 169 A CA -0.777 51.118 52.037 -0.236 0.000 0.956 169 A CB 0.036 18.895 19.000 -0.236 0.000 1.155 169 A HN 0.390 nan 8.150 nan 0.000 0.544 170 V N 0.660 120.513 119.914 -0.102 0.000 2.112 170 V HA 0.322 4.442 4.120 -0.000 0.000 0.271 170 V C 0.226 176.288 176.094 -0.053 0.000 1.465 170 V CA -0.076 62.242 62.300 0.030 0.000 1.419 170 V CB -1.396 30.434 31.823 0.012 0.000 1.409 170 V HN 0.644 nan 8.190 nan 0.000 0.495 171 F N 1.088 121.099 119.950 0.102 0.000 2.748 171 F HA 0.201 4.728 4.527 -0.000 0.000 0.299 171 F C 1.775 177.607 175.800 0.053 0.000 1.154 171 F CA 0.628 58.663 58.000 0.058 0.000 1.446 171 F CB 0.137 39.168 39.000 0.052 0.000 1.112 171 F HN 0.483 nan 8.300 nan 0.000 0.584 172 S N 0.483 116.335 115.700 0.254 0.000 2.465 172 S HA 0.208 4.678 4.470 -0.000 0.000 0.279 172 S C -1.649 173.028 174.600 0.129 0.000 1.201 172 S CA -1.398 56.913 58.200 0.185 0.000 1.053 172 S CB 1.004 64.302 63.200 0.163 0.000 0.953 172 S HN -0.134 nan 8.310 nan 0.000 0.488 173 P HA 0.032 nan 4.420 nan 0.000 0.229 173 P C -0.457 176.905 177.300 0.104 0.000 1.160 173 P CA 0.375 63.526 63.100 0.085 0.000 0.777 173 P CB 0.136 31.875 31.700 0.065 0.000 0.814 174 V N 1.455 121.441 119.914 0.119 0.000 2.470 174 V HA 0.084 4.204 4.120 -0.000 0.000 0.276 174 V C 1.621 177.798 176.094 0.139 0.000 1.040 174 V CA 0.066 62.454 62.300 0.147 0.000 1.008 174 V CB 1.008 32.920 31.823 0.149 0.000 0.990 174 V HN 0.042 nan 8.190 nan 0.000 0.477 175 R N 3.782 124.383 120.500 0.168 0.000 2.052 175 R HA 0.167 4.507 4.340 -0.000 0.000 0.224 175 R C 0.682 177.034 176.300 0.086 0.000 1.149 175 R CA 0.944 57.109 56.100 0.110 0.000 0.962 175 R CB -0.004 30.365 30.300 0.114 0.000 0.856 175 R HN 0.855 nan 8.270 nan 0.000 0.433 176 R N -0.524 120.082 120.500 0.176 0.000 2.707 176 R HA 0.541 4.881 4.340 -0.000 0.000 0.272 176 R C -0.802 175.714 176.300 0.360 0.000 1.011 176 R CA -0.847 55.332 56.100 0.133 0.000 0.893 176 R CB 1.698 31.917 30.300 -0.135 0.000 1.233 176 R HN -0.101 nan 8.270 nan 0.000 0.464 177 V N -1.565 118.514 119.914 0.276 0.000 2.919 177 V HA 1.028 5.148 4.120 -0.000 0.000 0.316 177 V C -0.407 175.883 176.094 0.326 0.000 1.077 177 V CA -0.700 61.809 62.300 0.348 0.000 0.977 177 V CB 1.550 33.535 31.823 0.270 0.000 1.039 177 V HN 1.145 nan 8.190 nan 0.000 0.441 178 A N 3.257 126.306 122.820 0.381 0.000 2.512 178 A HA 0.833 5.153 4.320 -0.000 0.000 0.294 178 A C -1.239 176.532 177.584 0.311 0.000 1.054 178 A CA -0.450 51.756 52.037 0.281 0.000 0.756 178 A CB 1.353 20.555 19.000 0.337 0.000 1.293 178 A HN 2.057 nan 8.150 nan 0.000 0.395 179 F N 0.214 120.246 119.950 0.136 0.000 2.578 179 F HA 0.836 5.363 4.527 -0.000 0.000 0.311 179 F C -0.658 175.194 175.800 0.087 0.000 1.094 179 F CA -0.662 57.404 58.000 0.110 0.000 0.923 179 F CB 1.675 40.737 39.000 0.102 0.000 1.230 179 F HN 0.598 nan 8.300 nan 0.000 0.450 180 Q N 2.299 122.252 119.800 0.254 0.000 2.365 180 Q HA 0.696 5.036 4.340 -0.000 0.000 0.269 180 Q C -1.691 174.456 176.000 0.244 0.000 1.061 180 Q CA -1.150 54.740 55.803 0.145 0.000 0.816 180 Q CB 2.919 31.706 28.738 0.082 0.000 1.325 180 Q HN 0.781 nan 8.270 nan 0.000 0.446 181 V N 3.799 123.834 119.914 0.202 0.000 2.276 181 V HA 0.189 4.309 4.120 -0.000 0.000 0.268 181 V C -0.746 175.415 176.094 0.113 0.000 1.032 181 V CA -0.589 61.822 62.300 0.185 0.000 0.810 181 V CB 0.768 32.727 31.823 0.227 0.000 1.060 181 V HN 0.706 nan 8.190 nan 0.000 0.446 182 E N 1.445 121.698 120.200 0.088 0.000 2.242 182 E HA 0.542 4.892 4.350 -0.000 0.000 0.275 182 E C -1.084 175.548 176.600 0.054 0.000 1.002 182 E CA -1.033 55.404 56.400 0.061 0.000 0.841 182 E CB 1.245 30.973 29.700 0.047 0.000 1.109 182 E HN 0.364 nan 8.360 nan 0.000 0.394 183 D N 1.124 121.550 120.400 0.044 0.000 2.423 183 D HA 0.130 4.770 4.640 -0.000 0.000 0.238 183 D C -0.426 175.892 176.300 0.030 0.000 1.142 183 D CA 0.424 54.446 54.000 0.037 0.000 0.884 183 D CB 1.160 41.978 40.800 0.030 0.000 1.199 183 D HN 0.400 nan 8.370 nan 0.000 0.438 184 T N 0.689 115.259 114.554 0.026 0.000 2.912 184 T HA 0.405 4.755 4.350 -0.000 0.000 0.299 184 T C -0.964 173.744 174.700 0.014 0.000 1.052 184 T CA -0.884 61.227 62.100 0.019 0.000 0.996 184 T CB 1.023 69.903 68.868 0.019 0.000 1.070 184 T HN 0.257 nan 8.240 nan 0.000 0.465 185 R N 4.254 124.760 120.500 0.011 0.000 2.265 185 R HA 0.529 4.869 4.340 -0.000 0.000 0.328 185 R C -1.070 175.233 176.300 0.005 0.000 0.969 185 R CA -0.646 55.459 56.100 0.008 0.000 0.832 185 R CB 0.785 31.089 30.300 0.007 0.000 1.139 185 R HN 0.646 nan 8.270 nan 0.000 0.457 186 L N 6.045 127.270 121.223 0.003 0.000 2.324 186 L HA 0.364 4.704 4.340 -0.000 0.000 0.274 186 L C 0.868 177.737 176.870 -0.001 0.000 1.012 186 L CA 0.234 55.074 54.840 0.000 0.000 0.859 186 L CB 1.131 43.189 42.059 -0.002 0.000 1.224 186 L HN 0.945 nan 8.230 nan 0.000 0.429 187 G N 3.341 112.141 108.800 -0.000 0.000 2.805 187 G HA2 -0.511 3.449 3.960 -0.000 0.000 0.360 187 G HA3 -0.511 3.449 3.960 -0.000 0.000 0.360 187 G C 0.719 175.619 174.900 -0.001 0.000 1.164 187 G CA 1.290 46.389 45.100 -0.001 0.000 0.954 187 G HN 0.680 nan 8.290 nan 0.000 0.597 188 Q N 1.104 120.903 119.800 -0.002 0.000 1.891 188 Q HA -0.014 4.326 4.340 -0.000 0.000 0.214 188 Q C 1.904 177.904 176.000 -0.001 0.000 0.995 188 Q CA 2.275 58.077 55.803 -0.002 0.000 0.866 188 Q CB -0.184 28.552 28.738 -0.004 0.000 0.931 188 Q HN 0.829 nan 8.270 nan 0.000 0.422 189 R N -0.031 120.467 120.500 -0.002 0.000 2.404 189 R HA 0.239 4.579 4.340 -0.000 0.000 0.291 189 R C 0.557 176.858 176.300 0.002 0.000 1.025 189 R CA 0.539 56.639 56.100 -0.000 0.000 0.991 189 R CB 1.027 31.325 30.300 -0.003 0.000 1.053 189 R HN 0.266 nan 8.270 nan 0.000 0.479 190 T N -1.920 112.637 114.554 0.005 0.000 2.939 190 T HA -0.096 4.254 4.350 -0.000 0.000 0.254 190 T C 0.488 175.195 174.700 0.012 0.000 1.041 190 T CA 0.270 62.375 62.100 0.008 0.000 1.142 190 T CB -0.343 68.530 68.868 0.010 0.000 0.874 190 T HN 0.773 nan 8.240 nan 0.000 0.452 191 D N 2.603 123.011 120.400 0.013 0.000 2.402 191 D HA 0.219 4.859 4.640 -0.000 0.000 0.268 191 D C -0.301 176.008 176.300 0.016 0.000 1.294 191 D CA 0.201 54.212 54.000 0.018 0.000 0.945 191 D CB 0.483 41.295 40.800 0.020 0.000 1.112 191 D HN 0.398 nan 8.370 nan 0.000 0.517 192 L N 1.514 122.751 121.223 0.023 0.000 2.472 192 L HA 0.244 4.584 4.340 -0.000 0.000 0.260 192 L C -0.879 176.015 176.870 0.039 0.000 0.963 192 L CA -1.009 53.844 54.840 0.021 0.000 0.829 192 L CB 2.547 44.614 42.059 0.013 0.000 1.348 192 L HN 0.119 nan 8.230 nan 0.000 0.408 193 D N 2.056 122.484 120.400 0.047 0.000 2.193 193 D HA 0.345 4.985 4.640 -0.000 0.000 0.244 193 D C -0.655 175.684 176.300 0.066 0.000 1.064 193 D CA -0.119 53.925 54.000 0.073 0.000 0.845 193 D CB 1.914 42.778 40.800 0.107 0.000 1.148 193 D HN 0.198 nan 8.370 nan 0.000 0.464 194 K N 3.050 123.494 120.400 0.073 0.000 2.507 194 K HA 0.372 4.692 4.320 -0.000 0.000 0.253 194 K C -1.418 175.235 176.600 0.089 0.000 0.969 194 K CA -0.814 55.512 56.287 0.066 0.000 0.908 194 K CB 0.709 33.238 32.500 0.050 0.000 1.127 194 K HN 0.220 nan 8.250 nan 0.000 0.437 195 L N 3.778 125.055 121.223 0.090 0.000 2.264 195 L HA 0.465 4.805 4.340 -0.000 0.000 0.289 195 L C -0.897 176.033 176.870 0.101 0.000 1.044 195 L CA 0.404 55.311 54.840 0.112 0.000 0.807 195 L CB 1.645 43.753 42.059 0.082 0.000 1.192 195 L HN 0.610 nan 8.230 nan 0.000 0.425 196 T N 6.585 121.219 114.554 0.133 0.000 2.881 196 T HA 0.636 4.986 4.350 -0.000 0.000 0.291 196 T C -1.087 173.718 174.700 0.175 0.000 0.990 196 T CA -0.579 61.582 62.100 0.103 0.000 0.976 196 T CB 0.428 69.324 68.868 0.046 0.000 0.970 196 T HN 0.685 nan 8.240 nan 0.000 0.438 197 L N 3.121 124.457 121.223 0.189 0.000 2.356 197 L HA 0.808 5.148 4.340 -0.000 0.000 0.277 197 L C -0.337 176.631 176.870 0.163 0.000 0.996 197 L CA -0.959 54.038 54.840 0.261 0.000 0.822 197 L CB 1.575 43.819 42.059 0.307 0.000 1.256 197 L HN 0.445 nan 8.230 nan 0.000 0.413 198 R N 4.754 125.334 120.500 0.132 0.000 2.229 198 R HA 0.705 5.045 4.340 -0.000 0.000 0.328 198 R C -0.988 175.352 176.300 0.066 0.000 1.009 198 R CA -0.420 55.632 56.100 -0.080 0.000 0.864 198 R CB 1.504 31.808 30.300 0.008 0.000 1.085 198 R HN 0.680 nan 8.270 nan 0.000 0.453 199 I N 2.202 122.708 120.570 -0.105 0.000 2.509 199 I HA 0.389 4.559 4.170 -0.000 0.000 0.293 199 I C -0.274 175.862 176.117 0.032 0.000 1.020 199 I CA -0.723 60.679 61.300 0.170 0.000 1.088 199 I CB 1.817 39.996 38.000 0.299 0.000 1.267 199 I HN 0.357 nan 8.210 nan 0.000 0.430 200 W N 3.703 125.117 121.300 0.190 0.000 2.627 200 W HA 0.562 5.222 4.660 -0.000 0.000 0.339 200 W C -0.624 175.965 176.519 0.118 0.000 1.058 200 W CA -0.421 57.023 57.345 0.165 0.000 1.223 200 W CB 2.520 32.043 29.460 0.105 0.000 1.389 200 W HN 0.328 nan 8.180 nan 0.000 0.541 201 T N 0.629 115.358 114.554 0.292 0.000 2.933 201 T HA 0.013 4.363 4.350 -0.000 0.000 0.305 201 T C 0.671 175.459 174.700 0.148 0.000 1.092 201 T CA -0.582 61.632 62.100 0.190 0.000 1.008 201 T CB 1.867 70.819 68.868 0.141 0.000 1.102 201 T HN 0.430 nan 8.240 nan 0.000 0.469 202 D N 0.808 121.273 120.400 0.109 0.000 2.311 202 D HA 0.048 4.688 4.640 -0.000 0.000 0.212 202 D C 1.583 177.918 176.300 0.059 0.000 0.972 202 D CA 1.553 55.598 54.000 0.075 0.000 0.887 202 D CB -0.202 40.627 40.800 0.048 0.000 0.915 202 D HN 0.995 nan 8.370 nan 0.000 0.497 203 G N -0.906 107.929 108.800 0.059 0.000 2.481 203 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.200 203 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.200 203 G C 1.219 176.133 174.900 0.024 0.000 1.012 203 G CA 0.609 45.734 45.100 0.042 0.000 0.676 203 G HN 0.364 nan 8.290 nan 0.000 0.488 204 S N -0.193 115.515 115.700 0.012 0.000 2.377 204 S HA 0.038 4.508 4.470 -0.000 0.000 0.224 204 S C 1.604 176.203 174.600 -0.002 0.000 1.042 204 S CA 2.947 61.139 58.200 -0.013 0.000 1.086 204 S CB -0.502 62.681 63.200 -0.027 0.000 0.995 204 S HN 1.814 nan 8.310 nan 0.000 0.428 205 V N -2.037 117.888 119.914 0.019 0.000 3.234 205 V HA 0.764 4.884 4.120 -0.000 0.000 0.317 205 V C 0.116 176.237 176.094 0.046 0.000 1.147 205 V CA -0.611 61.705 62.300 0.026 0.000 1.037 205 V CB 1.299 33.139 31.823 0.028 0.000 1.148 205 V HN 0.202 nan 8.190 nan 0.000 0.455 206 T N 0.418 115.003 114.554 0.052 0.000 2.952 206 T HA 0.566 4.916 4.350 -0.000 0.000 0.286 206 T C -2.023 172.742 174.700 0.108 0.000 1.024 206 T CA -1.452 60.690 62.100 0.071 0.000 1.029 206 T CB 1.705 70.609 68.868 0.061 0.000 1.094 206 T HN 0.726 nan 8.240 nan 0.000 0.515 207 P HA -0.076 nan 4.420 nan 0.000 0.215 207 P C 1.733 179.225 177.300 0.320 0.000 1.157 207 P CA 0.802 64.067 63.100 0.276 0.000 0.868 207 P CB 0.084 31.927 31.700 0.239 0.000 0.788 208 L N -0.074 121.342 121.223 0.321 0.000 1.971 208 L HA -0.216 4.124 4.340 -0.000 0.000 0.215 208 L C 2.269 179.123 176.870 -0.027 0.000 1.072 208 L CA 2.161 57.050 54.840 0.081 0.000 0.758 208 L CB -1.828 40.318 42.059 0.145 0.000 0.889 208 L HN 0.136 nan 8.230 nan 0.000 0.433 209 E N -0.065 120.148 120.200 0.022 0.000 2.065 209 E HA -0.268 4.082 4.350 -0.000 0.000 0.201 209 E C 2.231 178.823 176.600 -0.013 0.000 1.016 209 E CA 1.547 57.946 56.400 -0.001 0.000 0.818 209 E CB -0.195 29.515 29.700 0.016 0.000 0.749 209 E HN 0.518 nan 8.360 nan 0.000 0.453 210 A N 1.376 124.207 122.820 0.017 0.000 1.869 210 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 210 A C 2.229 179.801 177.584 -0.019 0.000 1.203 210 A CA 1.792 53.843 52.037 0.023 0.000 0.638 210 A CB -0.951 18.092 19.000 0.073 0.000 0.831 210 A HN 0.270 nan 8.150 nan 0.000 0.450 211 L N 0.864 122.046 121.223 -0.068 0.000 2.021 211 L HA -0.272 4.068 4.340 -0.000 0.000 0.215 211 L C 1.969 178.755 176.870 -0.139 0.000 1.074 211 L CA 2.626 57.374 54.840 -0.154 0.000 0.760 211 L CB -1.149 40.655 42.059 -0.425 0.000 0.889 211 L HN 0.569 nan 8.230 nan 0.000 0.433 212 N N -1.303 117.315 118.700 -0.138 0.000 2.043 212 N HA -0.276 4.464 4.740 -0.000 0.000 0.193 212 N C 1.845 177.304 175.510 -0.085 0.000 1.037 212 N CA 1.297 54.273 53.050 -0.123 0.000 0.851 212 N CB -0.191 38.234 38.487 -0.104 0.000 1.027 212 N HN 0.446 nan 8.380 nan 0.000 0.422 213 Q N 0.960 120.725 119.800 -0.058 0.000 2.077 213 Q HA -0.158 4.182 4.340 -0.000 0.000 0.206 213 Q C 2.091 178.067 176.000 -0.041 0.000 0.989 213 Q CA 1.982 57.762 55.803 -0.038 0.000 0.853 213 Q CB -0.246 28.481 28.738 -0.018 0.000 0.907 213 Q HN 0.401 nan 8.270 nan 0.000 0.418 214 A N -0.180 122.615 122.820 -0.042 0.000 1.859 214 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 214 A C 2.244 179.792 177.584 -0.060 0.000 1.198 214 A CA 2.462 54.473 52.037 -0.043 0.000 0.629 214 A CB -1.570 17.410 19.000 -0.033 0.000 0.830 214 A HN 0.501 nan 8.150 nan 0.000 0.446 215 V N -1.285 118.585 119.914 -0.073 0.000 2.392 215 V HA -0.277 3.843 4.120 -0.000 0.000 0.249 215 V C 2.261 178.312 176.094 -0.072 0.000 1.059 215 V CA 2.908 65.161 62.300 -0.079 0.000 1.051 215 V CB -1.105 30.657 31.823 -0.102 0.000 0.658 215 V HN 0.630 nan 8.190 nan 0.000 0.455 216 E N 1.247 121.406 120.200 -0.068 0.000 2.031 216 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 216 E C 1.806 178.384 176.600 -0.037 0.000 0.994 216 E CA 2.086 58.451 56.400 -0.058 0.000 0.800 216 E CB -0.654 29.015 29.700 -0.052 0.000 0.752 216 E HN 0.572 nan 8.360 nan 0.000 0.447 217 I N 0.480 121.034 120.570 -0.025 0.000 2.315 217 I HA -0.209 3.961 4.170 -0.000 0.000 0.251 217 I C 2.254 178.361 176.117 -0.018 0.000 1.125 217 I CA 0.873 62.178 61.300 0.009 0.000 1.392 217 I CB -0.472 37.503 38.000 -0.041 0.000 1.065 217 I HN 0.283 nan 8.210 nan 0.000 0.424 218 L N 0.147 121.327 121.223 -0.072 0.000 2.044 218 L HA -0.132 4.208 4.340 -0.000 0.000 0.205 218 L C 2.593 179.445 176.870 -0.029 0.000 1.075 218 L CA 1.691 56.489 54.840 -0.070 0.000 0.747 218 L CB -0.629 41.391 42.059 -0.065 0.000 0.903 218 L HN 0.056 nan 8.230 nan 0.000 0.435 219 R N -0.322 120.146 120.500 -0.053 0.000 2.094 219 R HA -0.217 4.123 4.340 -0.000 0.000 0.239 219 R C 2.317 178.533 176.300 -0.141 0.000 1.137 219 R CA 2.160 58.209 56.100 -0.085 0.000 0.943 219 R CB -0.359 29.890 30.300 -0.085 0.000 0.850 219 R HN 0.505 nan 8.270 nan 0.000 0.433 220 E N -1.131 118.997 120.200 -0.121 0.000 2.130 220 E HA -0.241 4.109 4.350 -0.000 0.000 0.196 220 E C 1.869 178.235 176.600 -0.389 0.000 0.998 220 E CA 1.591 57.846 56.400 -0.242 0.000 0.806 220 E CB -0.036 29.600 29.700 -0.107 0.000 0.738 220 E HN 0.439 nan 8.360 nan 0.000 0.459 221 H N -0.338 118.591 119.070 -0.235 0.000 2.428 221 H HA 0.017 4.573 4.556 -0.000 0.000 0.296 221 H C 1.803 176.821 175.328 -0.517 0.000 1.062 221 H CA 0.859 56.835 56.048 -0.119 0.000 1.350 221 H CB 0.075 29.839 29.762 0.004 0.000 1.403 221 H HN 0.100 nan 8.280 nan 0.000 0.533 222 L N 0.094 121.064 121.223 -0.421 0.000 2.376 222 L HA -0.087 4.253 4.340 -0.000 0.000 0.219 222 L C 2.244 178.637 176.870 -0.794 0.000 1.133 222 L CA 1.443 55.850 54.840 -0.721 0.000 0.816 222 L CB -0.425 41.528 42.059 -0.177 0.000 0.933 222 L HN 0.439 nan 8.230 nan 0.000 0.449 223 T N -4.473 109.725 114.554 -0.594 0.000 3.043 223 T HA -0.143 4.207 4.350 -0.000 0.000 0.263 223 T C 1.544 175.996 174.700 -0.412 0.000 1.094 223 T CA 0.393 62.228 62.100 -0.442 0.000 1.127 223 T CB -0.373 68.235 68.868 -0.433 0.000 0.905 223 T HN 0.156 nan 8.240 nan 0.000 0.490 224 Y N 1.078 121.099 120.300 -0.465 0.000 2.680 224 Y HA 0.272 4.822 4.550 -0.000 0.000 0.303 224 Y C 0.984 176.842 175.900 -0.070 0.000 1.166 224 Y CA -0.874 57.054 58.100 -0.286 0.000 1.344 224 Y CB -1.153 37.120 38.460 -0.312 0.000 1.002 224 Y HN 0.423 nan 8.280 nan 0.000 0.537 225 F N -1.434 118.580 119.950 0.106 0.000 2.645 225 F HA 0.052 4.579 4.527 -0.000 0.000 0.300 225 F C 1.922 177.746 175.800 0.041 0.000 1.115 225 F CA -0.080 57.959 58.000 0.065 0.000 1.355 225 F CB -0.104 38.923 39.000 0.046 0.000 1.026 225 F HN 0.030 nan 8.300 nan 0.000 0.536 226 S N 0.140 115.947 115.700 0.179 0.000 2.325 226 S HA -0.075 4.395 4.470 -0.000 0.000 0.213 226 S C 0.730 175.382 174.600 0.087 0.000 1.031 226 S CA 0.382 58.643 58.200 0.102 0.000 0.984 226 S CB -0.592 62.636 63.200 0.047 0.000 0.939 226 S HN 0.256 nan 8.310 nan 0.000 0.438 227 N N 3.962 122.710 118.700 0.080 0.000 2.439 227 N HA 0.417 5.157 4.740 -0.000 0.000 0.243 227 N C -2.814 172.729 175.510 0.055 0.000 1.088 227 N CA -0.914 52.170 53.050 0.057 0.000 0.940 227 N CB 0.381 38.895 38.487 0.046 0.000 1.180 227 N HN 0.305 nan 8.380 nan 0.000 0.505 228 P HA 0.163 nan 4.420 nan 0.000 0.271 228 P C -0.226 177.089 177.300 0.026 0.000 1.244 228 P CA 0.020 63.142 63.100 0.036 0.000 0.793 228 P CB 0.708 32.424 31.700 0.027 0.000 0.984 229 Q N 0.000 119.812 119.800 0.019 0.000 2.315 229 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 229 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 229 Q CB 0.000 28.746 28.738 0.014 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481