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 1h44_1_A DATA FIRST_RESID 4 DATA SEQUENCE RSVQWcAVSQ PEATKcFQWQ RNMRKVRGPP VScIKRDSPI QcIQAIAENR DATA SEQUENCE ADAVTLDGGF IYEAGLAPYK LRPVAAEVYG TERQPRTHYY AVAVVKKGGS DATA SEQUENCE FQLNELQGLK ScHTGLRRTA GWNVPIGTLR PFLNWTGPPE PIEAAVARFF DATA SEQUENCE SAScVPGADK GQFPNLcRLc AGTGENKcAF SSQEPYFSYS GAFKcLRDGA DATA SEQUENCE GDVAFILEST VFEDLSDEAE RDEYELLcPD NTRKPVDKFK DcHLARVPSH DATA SEQUENCE AVVARSVNGK EDAIWNLLRQ AQEKFGKDKS PKFQLFGSPS GQKDLLFKDS DATA SEQUENCE AIGFSRVPPR IDSGLYLGSG YFT 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.290 176.300 -0.016 0.000 0.893 4 R CA 0.000 56.094 56.100 -0.009 0.000 0.921 4 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 5 S N -0.794 114.894 115.700 -0.019 0.000 3.153 5 S HA -0.057 4.484 4.470 0.118 0.000 0.856 5 S C -0.026 174.555 174.600 -0.031 0.000 1.042 5 S CA 0.176 58.356 58.200 -0.033 0.000 1.234 5 S CB -0.624 62.549 63.200 -0.044 0.000 0.879 5 S HN 1.997 nan 8.310 nan 0.000 0.260 6 V N 6.834 126.731 119.914 -0.029 0.000 2.572 6 V HA 0.216 4.407 4.120 0.118 0.000 0.291 6 V C 0.936 177.020 176.094 -0.016 0.000 1.039 6 V CA 0.408 62.705 62.300 -0.005 0.000 1.055 6 V CB 1.263 33.116 31.823 0.051 0.000 0.969 6 V HN 0.768 nan 8.190 nan 0.000 0.482 7 Q N 4.536 124.321 119.800 -0.025 0.000 2.400 7 Q HA 0.216 4.627 4.340 0.118 0.000 0.255 7 Q C -0.651 175.333 176.000 -0.027 0.000 1.008 7 Q CA -0.277 55.506 55.803 -0.033 0.000 0.841 7 Q CB 1.676 30.383 28.738 -0.052 0.000 1.220 7 Q HN 0.777 nan 8.270 nan 0.000 0.474 8 W N 2.647 123.871 121.300 -0.128 0.000 2.251 8 W HA 0.251 4.981 4.660 0.116 0.000 0.329 8 W C -0.548 175.920 176.519 -0.084 0.000 1.234 8 W CA -0.645 56.657 57.345 -0.072 0.000 1.228 8 W CB 1.516 30.962 29.460 -0.024 0.000 1.135 8 W HN 0.527 nan 8.180 nan 0.000 0.576 9 c N 5.256 123.761 118.600 -0.159 0.000 2.322 9 c HA 0.767 5.407 4.570 0.118 0.000 0.324 9 c C 0.211 174.349 174.090 0.080 0.000 1.284 9 c CA -0.349 55.947 56.329 -0.055 0.000 1.606 9 c CB -0.453 41.961 42.510 -0.159 0.000 2.251 9 c HN 0.611 nan 8.230 nan 0.000 0.502 10 A N 4.044 126.912 122.820 0.081 0.000 2.303 10 A HA 0.584 4.975 4.320 0.118 0.000 0.317 10 A C 0.646 178.247 177.584 0.029 0.000 1.149 10 A CA -0.091 51.997 52.037 0.085 0.000 0.822 10 A CB 0.873 19.919 19.000 0.076 0.000 1.131 10 A HN 1.753 nan 8.150 nan 0.000 0.493 11 V N -0.125 119.804 119.914 0.025 0.000 3.542 11 V HA 0.450 4.641 4.120 0.118 0.000 0.296 11 V C 0.310 176.404 176.094 -0.000 0.000 1.364 11 V CA 0.787 63.083 62.300 -0.006 0.000 1.118 11 V CB -1.664 30.151 31.823 -0.014 0.000 0.972 11 V HN 1.369 nan 8.190 nan 0.000 0.430 12 S N -1.770 113.941 115.700 0.017 0.000 2.611 12 S HA 0.416 4.957 4.470 0.118 0.000 0.268 12 S C 0.248 174.868 174.600 0.033 0.000 1.156 12 S CA 0.093 58.300 58.200 0.011 0.000 0.817 12 S CB 1.845 65.043 63.200 -0.002 0.000 1.122 12 S HN 0.097 nan 8.310 nan 0.000 0.466 13 Q N 1.000 120.818 119.800 0.030 0.000 2.084 13 Q HA 0.175 4.586 4.340 0.118 0.000 0.202 13 Q C -1.198 174.841 176.000 0.065 0.000 0.978 13 Q CA 2.247 58.080 55.803 0.050 0.000 0.844 13 Q CB -1.725 27.034 28.738 0.035 0.000 0.898 13 Q HN 0.647 nan 8.270 nan 0.000 0.426 14 P HA -0.127 nan 4.420 nan 0.000 0.218 14 P C 0.531 177.878 177.300 0.078 0.000 1.148 14 P CA 1.450 64.587 63.100 0.062 0.000 0.822 14 P CB -0.010 31.720 31.700 0.049 0.000 0.784 15 E N -0.659 119.584 120.200 0.072 0.000 2.107 15 E HA -0.086 4.334 4.350 0.118 0.000 0.191 15 E C 2.058 178.710 176.600 0.086 0.000 0.982 15 E CA 0.970 57.415 56.400 0.075 0.000 0.809 15 E CB -0.438 29.302 29.700 0.066 0.000 0.756 15 E HN 0.153 nan 8.360 nan 0.000 0.459 16 A N 1.077 123.954 122.820 0.096 0.000 1.902 16 A HA -0.171 4.220 4.320 0.118 0.000 0.217 16 A C 2.384 180.095 177.584 0.211 0.000 1.181 16 A CA 1.836 53.946 52.037 0.121 0.000 0.623 16 A CB -0.858 18.243 19.000 0.168 0.000 0.818 16 A HN 0.155 nan 8.150 nan 0.000 0.443 17 T N -0.390 114.283 114.554 0.198 0.000 2.746 17 T HA -0.159 4.262 4.350 0.118 0.000 0.267 17 T C 1.984 176.794 174.700 0.184 0.000 1.039 17 T CA 1.754 63.978 62.100 0.207 0.000 1.142 17 T CB -0.180 68.764 68.868 0.128 0.000 0.866 17 T HN 0.625 nan 8.240 nan 0.000 0.444 18 K N 0.170 120.660 120.400 0.151 0.000 2.097 18 K HA -0.087 4.304 4.320 0.118 0.000 0.205 18 K C 2.639 179.334 176.600 0.159 0.000 1.050 18 K CA 1.112 57.506 56.287 0.179 0.000 0.938 18 K CB -0.503 32.101 32.500 0.173 0.000 0.718 18 K HN 0.360 nan 8.250 nan 0.000 0.442 19 c N 0.479 119.139 118.600 0.100 0.000 2.425 19 c HA -0.074 4.566 4.570 0.118 0.000 0.277 19 c C 2.274 176.284 174.090 -0.133 0.000 1.280 19 c CA 0.553 56.898 56.329 0.027 0.000 1.744 19 c CB -1.204 41.238 42.510 -0.114 0.000 1.989 19 c HN 0.545 nan 8.230 nan 0.000 0.491 20 F N 0.795 120.738 119.950 -0.012 0.000 2.259 20 F HA -0.036 4.562 4.527 0.119 0.000 0.298 20 F C 2.560 178.273 175.800 -0.145 0.000 1.088 20 F CA 1.790 59.744 58.000 -0.077 0.000 1.358 20 F CB -0.759 38.211 39.000 -0.050 0.000 1.040 20 F HN 0.362 nan 8.300 nan 0.000 0.505 21 Q N -0.628 119.177 119.800 0.009 0.000 2.079 21 Q HA -0.247 4.164 4.340 0.118 0.000 0.200 21 Q C 2.237 177.878 176.000 -0.599 0.000 0.974 21 Q CA 1.811 57.492 55.803 -0.203 0.000 0.840 21 Q CB -0.521 28.154 28.738 -0.105 0.000 0.898 21 Q HN 0.499 nan 8.270 nan 0.000 0.430 22 W N 1.823 122.578 121.300 -0.908 0.000 2.355 22 W HA -0.217 4.513 4.660 0.118 0.000 0.309 22 W C 2.049 178.174 176.519 -0.657 0.000 1.206 22 W CA 1.958 58.621 57.345 -1.136 0.000 1.284 22 W CB -0.817 28.321 29.460 -0.536 0.000 1.145 22 W HN 0.319 nan 8.180 nan 0.000 0.502 23 Q N 0.264 119.827 119.800 -0.395 0.000 2.061 23 Q HA -0.256 4.155 4.340 0.118 0.000 0.204 23 Q C 2.360 178.210 176.000 -0.249 0.000 0.984 23 Q CA 2.468 58.040 55.803 -0.384 0.000 0.846 23 Q CB -0.315 28.273 28.738 -0.251 0.000 0.902 23 Q HN 0.315 nan 8.270 nan 0.000 0.421 24 R N -0.021 120.365 120.500 -0.190 0.000 2.081 24 R HA -0.071 4.339 4.340 0.118 0.000 0.235 24 R C 2.159 178.367 176.300 -0.153 0.000 1.131 24 R CA 1.380 57.400 56.100 -0.133 0.000 0.960 24 R CB -0.292 29.949 30.300 -0.098 0.000 0.856 24 R HN 0.397 nan 8.270 nan 0.000 0.436 25 N N 0.184 118.713 118.700 -0.284 0.000 2.188 25 N HA -0.097 4.713 4.740 0.118 0.000 0.184 25 N C 1.755 177.234 175.510 -0.052 0.000 1.018 25 N CA 1.094 53.989 53.050 -0.258 0.000 0.858 25 N CB 0.019 38.062 38.487 -0.741 0.000 0.989 25 N HN 0.152 nan 8.380 nan 0.000 0.426 26 M N 0.768 120.299 119.600 -0.116 0.000 2.159 26 M HA -0.102 4.449 4.480 0.118 0.000 0.263 26 M C 2.132 178.452 176.300 0.034 0.000 1.063 26 M CA 1.053 56.384 55.300 0.052 0.000 1.110 26 M CB -0.993 31.538 32.600 -0.115 0.000 1.374 26 M HN 0.143 nan 8.290 nan 0.000 0.411 27 R N 0.556 121.036 120.500 -0.033 0.000 2.066 27 R HA -0.165 4.246 4.340 0.118 0.000 0.232 27 R C 2.290 178.600 176.300 0.017 0.000 1.131 27 R CA 1.675 57.764 56.100 -0.018 0.000 0.955 27 R CB -0.153 30.124 30.300 -0.039 0.000 0.851 27 R HN 0.297 nan 8.270 nan 0.000 0.432 28 K N 0.461 120.879 120.400 0.030 0.000 2.044 28 K HA -0.121 4.270 4.320 0.118 0.000 0.210 28 K C 1.678 178.326 176.600 0.080 0.000 1.049 28 K CA 1.940 58.259 56.287 0.054 0.000 0.927 28 K CB -0.054 32.487 32.500 0.069 0.000 0.713 28 K HN 0.273 nan 8.250 nan 0.000 0.443 29 V N -1.552 118.442 119.914 0.132 0.000 3.646 29 V HA 0.176 4.367 4.120 0.118 0.000 0.277 29 V C 0.044 176.180 176.094 0.068 0.000 1.274 29 V CA 0.231 62.598 62.300 0.111 0.000 1.164 29 V CB -1.042 30.873 31.823 0.154 0.000 0.926 29 V HN 0.372 nan 8.190 nan 0.000 0.442 30 R N 0.067 120.601 120.500 0.055 0.000 3.422 30 R HA -0.132 4.278 4.340 0.118 0.000 0.267 30 R C 0.734 177.053 176.300 0.031 0.000 1.074 30 R CA 0.582 56.701 56.100 0.031 0.000 0.718 30 R CB -2.002 28.311 30.300 0.021 0.000 1.157 30 R HN 0.814 nan 8.270 nan 0.000 0.440 31 G N 0.447 109.275 108.800 0.047 0.000 2.613 31 G HA2 0.618 4.649 3.960 0.118 0.000 0.303 31 G HA3 0.618 4.649 3.960 0.118 0.000 0.303 31 G C -2.419 172.488 174.900 0.012 0.000 1.312 31 G CA -1.302 43.824 45.100 0.043 0.000 1.036 31 G HN -0.095 nan 8.290 nan 0.000 0.513 32 P HA 0.154 nan 4.420 nan 0.000 0.264 32 P C -2.175 175.076 177.300 -0.082 0.000 1.183 32 P CA -0.444 62.639 63.100 -0.028 0.000 0.763 32 P CB 0.518 32.206 31.700 -0.019 0.000 0.807 33 P HA 0.157 nan 4.420 nan 0.000 0.276 33 P C -1.124 176.036 177.300 -0.234 0.000 1.244 33 P CA -0.105 62.901 63.100 -0.157 0.000 0.801 33 P CB 1.098 32.736 31.700 -0.104 0.000 1.006 34 V N 1.184 120.887 119.914 -0.352 0.000 2.569 34 V HA 0.322 4.513 4.120 0.118 0.000 0.301 34 V C -0.416 175.470 176.094 -0.347 0.000 1.044 34 V CA -0.321 61.719 62.300 -0.433 0.000 0.874 34 V CB 1.871 33.129 31.823 -0.941 0.000 1.002 34 V HN 0.598 nan 8.190 nan 0.000 0.424 35 S N 4.809 120.381 115.700 -0.214 0.000 2.652 35 S HA 0.627 5.168 4.470 0.118 0.000 0.270 35 S C -0.526 173.938 174.600 -0.226 0.000 1.243 35 S CA -0.384 57.709 58.200 -0.178 0.000 0.999 35 S CB 1.235 64.381 63.200 -0.090 0.000 0.973 35 S HN 0.928 nan 8.310 nan 0.000 0.544 36 c N 2.970 121.375 118.600 -0.326 0.000 2.396 36 c HA 0.591 5.232 4.570 0.118 0.000 0.321 36 c C -0.546 173.427 174.090 -0.196 0.000 1.233 36 c CA -0.921 55.159 56.329 -0.415 0.000 1.440 36 c CB -0.112 41.710 42.510 -1.147 0.000 2.110 36 c HN 0.617 nan 8.230 nan 0.000 0.473 37 I N 3.567 124.087 120.570 -0.084 0.000 2.441 37 I HA 0.482 4.723 4.170 0.118 0.000 0.295 37 I C -0.002 176.117 176.117 0.003 0.000 0.994 37 I CA -0.337 60.951 61.300 -0.019 0.000 1.144 37 I CB 1.577 39.559 38.000 -0.030 0.000 1.314 37 I HN 0.567 nan 8.210 nan 0.000 0.445 38 K N 6.786 127.206 120.400 0.034 0.000 2.244 38 K HA 0.547 4.938 4.320 0.118 0.000 0.260 38 K C -0.691 175.918 176.600 0.015 0.000 0.951 38 K CA -0.465 55.846 56.287 0.040 0.000 0.826 38 K CB 1.662 34.211 32.500 0.082 0.000 1.108 38 K HN 0.570 nan 8.250 nan 0.000 0.433 39 R N 2.427 122.927 120.500 0.001 0.000 2.947 39 R HA 0.294 4.705 4.340 0.118 0.000 0.253 39 R C -0.465 175.821 176.300 -0.023 0.000 1.208 39 R CA -0.603 55.485 56.100 -0.020 0.000 1.012 39 R CB 0.559 30.832 30.300 -0.043 0.000 1.267 39 R HN 0.567 nan 8.270 nan 0.000 0.473 40 D N -0.491 119.885 120.400 -0.039 0.000 2.469 40 D HA 0.137 4.847 4.640 0.118 0.000 0.215 40 D C -0.511 175.748 176.300 -0.069 0.000 1.154 40 D CA 0.147 54.121 54.000 -0.043 0.000 0.832 40 D CB 0.691 41.468 40.800 -0.038 0.000 1.008 40 D HN 0.461 nan 8.370 nan 0.000 0.506 41 S N -2.263 113.380 115.700 -0.096 0.000 2.595 41 S HA 0.334 4.875 4.470 0.118 0.000 0.270 41 S C -2.591 171.887 174.600 -0.204 0.000 1.145 41 S CA -1.096 57.007 58.200 -0.162 0.000 0.825 41 S CB 1.701 64.788 63.200 -0.189 0.000 1.107 41 S HN -0.344 nan 8.310 nan 0.000 0.461 42 P HA -0.017 nan 4.420 nan 0.000 0.215 42 P C 1.568 178.708 177.300 -0.267 0.000 1.157 42 P CA 0.622 63.496 63.100 -0.375 0.000 0.868 42 P CB -0.039 31.148 31.700 -0.856 0.000 0.788 43 I N -0.464 119.967 120.570 -0.233 0.000 2.335 43 I HA -0.248 3.993 4.170 0.118 0.000 0.251 43 I C 2.056 178.053 176.117 -0.200 0.000 1.129 43 I CA 1.704 62.899 61.300 -0.175 0.000 1.402 43 I CB -0.799 37.153 38.000 -0.081 0.000 1.069 43 I HN -0.034 nan 8.210 nan 0.000 0.424 44 Q N -1.149 118.557 119.800 -0.157 0.000 2.123 44 Q HA -0.191 4.220 4.340 0.118 0.000 0.199 44 Q C 2.496 178.413 176.000 -0.138 0.000 0.966 44 Q CA 1.821 57.550 55.803 -0.123 0.000 0.845 44 Q CB -0.304 28.381 28.738 -0.089 0.000 0.907 44 Q HN 0.540 nan 8.270 nan 0.000 0.439 45 c N 0.354 118.863 118.600 -0.152 0.000 2.440 45 c HA -0.084 4.557 4.570 0.118 0.000 0.278 45 c C 2.561 176.537 174.090 -0.190 0.000 1.295 45 c CA 0.311 56.549 56.329 -0.152 0.000 1.738 45 c CB -0.787 41.635 42.510 -0.147 0.000 1.987 45 c HN 0.471 nan 8.230 nan 0.000 0.492 46 I N 1.484 121.907 120.570 -0.246 0.000 2.163 46 I HA -0.326 3.915 4.170 0.118 0.000 0.243 46 I C 2.864 178.758 176.117 -0.371 0.000 1.085 46 I CA 2.134 63.235 61.300 -0.332 0.000 1.347 46 I CB -0.618 37.104 38.000 -0.465 0.000 1.044 46 I HN 0.560 nan 8.210 nan 0.000 0.408 47 Q N 1.156 120.726 119.800 -0.384 0.000 2.123 47 Q HA -0.109 4.302 4.340 0.118 0.000 0.199 47 Q C 2.296 178.260 176.000 -0.060 0.000 0.966 47 Q CA 1.352 57.055 55.803 -0.167 0.000 0.845 47 Q CB -0.484 28.228 28.738 -0.042 0.000 0.907 47 Q HN 0.436 nan 8.270 nan 0.000 0.439 48 A N 1.756 124.523 122.820 -0.089 0.000 1.908 48 A HA -0.149 4.242 4.320 0.118 0.000 0.218 48 A C 2.147 179.692 177.584 -0.064 0.000 1.181 48 A CA 1.459 53.458 52.037 -0.064 0.000 0.627 48 A CB -0.676 18.278 19.000 -0.076 0.000 0.818 48 A HN 0.420 nan 8.150 nan 0.000 0.445 49 I N -0.491 120.022 120.570 -0.094 0.000 2.252 49 I HA -0.234 4.007 4.170 0.118 0.000 0.245 49 I C 2.971 179.063 176.117 -0.042 0.000 1.102 49 I CA 0.931 62.177 61.300 -0.090 0.000 1.385 49 I CB -0.355 37.568 38.000 -0.128 0.000 1.064 49 I HN 0.353 nan 8.210 nan 0.000 0.414 50 A N 1.230 124.044 122.820 -0.010 0.000 1.908 50 A HA -0.223 4.168 4.320 0.118 0.000 0.218 50 A C 1.921 179.530 177.584 0.041 0.000 1.181 50 A CA 1.878 53.950 52.037 0.059 0.000 0.627 50 A CB -0.706 18.416 19.000 0.205 0.000 0.818 50 A HN 0.664 nan 8.150 nan 0.000 0.445 51 E N -0.890 119.327 120.200 0.029 0.000 2.368 51 E HA 0.108 4.529 4.350 0.118 0.000 0.188 51 E C -0.083 176.517 176.600 -0.001 0.000 1.061 51 E CA -0.078 56.332 56.400 0.018 0.000 0.933 51 E CB -0.459 29.254 29.700 0.022 0.000 1.091 51 E HN 0.420 nan 8.360 nan 0.000 0.458 52 N N 1.233 119.927 118.700 -0.010 0.000 2.725 52 N HA -0.159 4.652 4.740 0.118 0.000 0.249 52 N C -0.056 175.440 175.510 -0.024 0.000 1.103 52 N CA 0.449 53.487 53.050 -0.019 0.000 0.707 52 N CB -0.394 38.086 38.487 -0.012 0.000 1.043 52 N HN 0.291 nan 8.380 nan 0.000 0.553 53 R N -0.568 119.915 120.500 -0.029 0.000 2.362 53 R HA 0.445 4.856 4.340 0.118 0.000 0.227 53 R C 0.626 176.899 176.300 -0.045 0.000 0.905 53 R CA 0.554 56.636 56.100 -0.030 0.000 1.067 53 R CB 0.492 30.777 30.300 -0.024 0.000 1.078 53 R HN 0.357 nan 8.270 nan 0.000 0.516 54 A N -0.288 122.494 122.820 -0.064 0.000 2.586 54 A HA 0.503 4.894 4.320 0.118 0.000 0.291 54 A C -0.889 176.626 177.584 -0.116 0.000 1.062 54 A CA -0.638 51.343 52.037 -0.094 0.000 0.666 54 A CB 0.946 19.876 19.000 -0.117 0.000 1.281 54 A HN -0.032 nan 8.150 nan 0.000 0.421 55 D N -0.318 119.988 120.400 -0.156 0.000 2.470 55 D HA 0.438 5.149 4.640 0.118 0.000 0.238 55 D C 0.578 176.716 176.300 -0.270 0.000 1.054 55 D CA 1.419 55.321 54.000 -0.163 0.000 0.896 55 D CB 1.122 41.856 40.800 -0.110 0.000 1.118 55 D HN 0.926 nan 8.370 nan 0.000 0.497 56 A N 0.496 123.026 122.820 -0.483 0.000 2.572 56 A HA 0.645 5.036 4.320 0.118 0.000 0.295 56 A C -1.568 175.347 177.584 -1.116 0.000 1.072 56 A CA -0.617 50.954 52.037 -0.777 0.000 0.691 56 A CB 2.464 20.853 19.000 -1.018 0.000 1.291 56 A HN -0.057 nan 8.150 nan 0.000 0.404 57 V N 0.668 120.124 119.914 -0.765 0.000 3.000 57 V HA 0.657 4.848 4.120 0.118 0.000 0.300 57 V C -0.782 175.248 176.094 -0.107 0.000 1.251 57 V CA -0.205 61.816 62.300 -0.465 0.000 0.972 57 V CB 2.457 34.120 31.823 -0.268 0.000 1.065 57 V HN 1.104 nan 8.190 nan 0.000 0.431 58 T N 7.579 122.212 114.554 0.132 0.000 2.806 58 T HA 0.710 5.131 4.350 0.118 0.000 0.290 58 T C -0.474 174.334 174.700 0.181 0.000 0.966 58 T CA -0.093 62.163 62.100 0.260 0.000 1.060 58 T CB 0.599 69.693 68.868 0.376 0.000 0.927 58 T HN 0.534 nan 8.240 nan 0.000 0.485 59 L N 2.221 123.559 121.223 0.191 0.000 2.388 59 L HA 0.518 4.929 4.340 0.118 0.000 0.264 59 L C -0.111 176.800 176.870 0.067 0.000 0.998 59 L CA -1.301 53.619 54.840 0.134 0.000 0.817 59 L CB 2.175 44.328 42.059 0.157 0.000 1.338 59 L HN 0.547 nan 8.230 nan 0.000 0.414 60 D N 0.739 121.072 120.400 -0.111 0.000 2.357 60 D HA 0.201 4.912 4.640 0.118 0.000 0.242 60 D C 1.327 177.736 176.300 0.182 0.000 1.153 60 D CA 0.449 54.251 54.000 -0.331 0.000 0.918 60 D CB 1.810 42.502 40.800 -0.180 0.000 1.181 60 D HN 0.607 nan 8.370 nan 0.000 0.435 61 G N 1.756 110.731 108.800 0.291 0.000 2.503 61 G HA2 -0.280 3.751 3.960 0.118 0.000 0.221 61 G HA3 -0.280 3.751 3.960 0.118 0.000 0.221 61 G C 1.402 176.439 174.900 0.229 0.000 1.131 61 G CA 0.836 46.116 45.100 0.300 0.000 0.756 61 G HN 0.642 nan 8.290 nan 0.000 0.572 62 G N -0.220 108.670 108.800 0.151 0.000 2.448 62 G HA2 -0.058 3.973 3.960 0.118 0.000 0.219 62 G HA3 -0.058 3.973 3.960 0.118 0.000 0.219 62 G C 1.435 176.233 174.900 -0.171 0.000 1.127 62 G CA 0.649 45.733 45.100 -0.027 0.000 0.766 62 G HN 0.413 nan 8.290 nan 0.000 0.552 63 F N -0.165 119.885 119.950 0.168 0.000 2.656 63 F HA 0.387 4.988 4.527 0.123 0.000 0.291 63 F C 2.324 178.185 175.800 0.102 0.000 1.122 63 F CA -0.367 57.700 58.000 0.111 0.000 1.427 63 F CB 0.117 39.153 39.000 0.060 0.000 1.125 63 F HN 0.030 nan 8.300 nan 0.000 0.583 64 I N -0.849 119.885 120.570 0.274 0.000 2.315 64 I HA -0.332 3.909 4.170 0.118 0.000 0.248 64 I C 2.425 178.660 176.117 0.195 0.000 1.117 64 I CA 1.351 62.777 61.300 0.210 0.000 1.404 64 I CB -0.383 37.764 38.000 0.244 0.000 1.071 64 I HN 0.155 nan 8.210 nan 0.000 0.419 65 Y N 2.123 122.491 120.300 0.113 0.000 2.114 65 Y HA -0.273 4.355 4.550 0.130 0.000 0.284 65 Y C 2.392 178.343 175.900 0.086 0.000 1.143 65 Y CA 1.757 59.909 58.100 0.088 0.000 1.135 65 Y CB -0.385 38.108 38.460 0.056 0.000 0.980 65 Y HN 0.172 nan 8.280 nan 0.000 0.499 66 E N 0.018 120.162 120.200 -0.093 0.000 2.153 66 E HA -0.162 4.259 4.350 0.118 0.000 0.194 66 E C 2.281 178.874 176.600 -0.010 0.000 0.988 66 E CA 0.845 57.170 56.400 -0.125 0.000 0.811 66 E CB -0.303 29.426 29.700 0.049 0.000 0.746 66 E HN 0.585 nan 8.360 nan 0.000 0.466 67 A N 1.177 124.014 122.820 0.029 0.000 2.014 67 A HA -0.021 4.369 4.320 0.118 0.000 0.218 67 A C 2.337 179.960 177.584 0.065 0.000 1.163 67 A CA 1.322 53.379 52.037 0.033 0.000 0.652 67 A CB -0.577 18.434 19.000 0.018 0.000 0.808 67 A HN 0.326 nan 8.150 nan 0.000 0.449 68 G N -0.890 107.912 108.800 0.003 0.000 2.813 68 G HA2 0.307 4.338 3.960 0.118 0.000 0.209 68 G HA3 0.307 4.338 3.960 0.118 0.000 0.209 68 G C 0.565 175.441 174.900 -0.039 0.000 1.150 68 G CA -0.164 44.935 45.100 -0.003 0.000 0.785 68 G HN 0.391 nan 8.290 nan 0.000 0.535 69 L N 0.797 121.970 121.223 -0.084 0.000 2.418 69 L HA 0.557 4.968 4.340 0.118 0.000 0.265 69 L C 0.994 177.817 176.870 -0.078 0.000 1.143 69 L CA -0.986 53.788 54.840 -0.109 0.000 0.809 69 L CB 1.199 43.148 42.059 -0.182 0.000 1.124 69 L HN 0.079 nan 8.230 nan 0.000 0.456 70 A N 3.034 125.781 122.820 -0.120 0.000 2.425 70 A HA 0.302 4.693 4.320 0.118 0.000 0.242 70 A C -1.580 175.778 177.584 -0.377 0.000 1.077 70 A CA -0.758 51.168 52.037 -0.184 0.000 0.781 70 A CB -0.308 18.616 19.000 -0.128 0.000 1.020 70 A HN 0.679 nan 8.150 nan 0.000 0.494 71 P HA 0.118 nan 4.420 nan 0.000 0.258 71 P C -0.226 176.882 177.300 -0.320 0.000 1.416 71 P CA 0.442 63.312 63.100 -0.384 0.000 0.927 71 P CB 0.007 31.508 31.700 -0.331 0.000 1.444 72 Y N 0.879 121.158 120.300 -0.034 0.000 2.230 72 Y HA 0.145 4.765 4.550 0.116 0.000 0.294 72 Y C 2.041 177.921 175.900 -0.033 0.000 1.120 72 Y CA 0.665 58.745 58.100 -0.034 0.000 1.129 72 Y CB -1.331 37.107 38.460 -0.037 0.000 1.040 72 Y HN -0.027 nan 8.280 nan 0.000 0.519 73 K N 1.042 121.506 120.400 0.107 0.000 3.148 73 K HA -0.191 4.200 4.320 0.118 0.000 0.267 73 K C -0.273 176.357 176.600 0.050 0.000 0.996 73 K CA 1.231 57.547 56.287 0.049 0.000 0.737 73 K CB -2.915 29.595 32.500 0.017 0.000 1.308 73 K HN 0.439 nan 8.250 nan 0.000 0.470 74 L N -0.589 120.670 121.223 0.061 0.000 2.399 74 L HA 0.629 5.039 4.340 0.118 0.000 0.266 74 L C 1.021 177.900 176.870 0.015 0.000 1.114 74 L CA -0.925 53.929 54.840 0.025 0.000 0.804 74 L CB 1.642 43.704 42.059 0.004 0.000 1.146 74 L HN 0.662 nan 8.230 nan 0.000 0.451 75 R N 3.220 123.718 120.500 -0.002 0.000 2.686 75 R HA 0.514 4.925 4.340 0.118 0.000 0.283 75 R C -2.853 173.422 176.300 -0.042 0.000 0.978 75 R CA -1.745 54.350 56.100 -0.008 0.000 0.897 75 R CB 2.445 32.747 30.300 0.003 0.000 1.192 75 R HN 0.247 nan 8.270 nan 0.000 0.457 76 P HA 0.004 nan 4.420 nan 0.000 0.276 76 P C 0.435 177.669 177.300 -0.109 0.000 1.235 76 P CA -0.226 62.762 63.100 -0.187 0.000 0.772 76 P CB 1.508 32.879 31.700 -0.548 0.000 0.871 77 V N 0.237 120.131 119.914 -0.033 0.000 3.572 77 V HA 0.639 4.830 4.120 0.118 0.000 0.260 77 V C 0.484 176.647 176.094 0.114 0.000 1.324 77 V CA 0.404 62.724 62.300 0.034 0.000 1.068 77 V CB -0.140 31.721 31.823 0.063 0.000 0.837 77 V HN 0.592 nan 8.190 nan 0.000 0.450 78 A N 0.265 123.182 122.820 0.162 0.000 2.459 78 A HA 0.932 5.323 4.320 0.118 0.000 0.296 78 A C -0.492 177.288 177.584 0.327 0.000 1.039 78 A CA 0.078 52.306 52.037 0.319 0.000 0.698 78 A CB 1.445 20.694 19.000 0.416 0.000 1.261 78 A HN 1.320 nan 8.150 nan 0.000 0.405 79 A N 1.876 124.919 122.820 0.371 0.000 2.325 79 A HA 0.722 5.113 4.320 0.118 0.000 0.333 79 A C -0.036 177.762 177.584 0.357 0.000 1.155 79 A CA -0.534 51.723 52.037 0.367 0.000 0.814 79 A CB 0.437 19.661 19.000 0.374 0.000 1.206 79 A HN 0.814 nan 8.150 nan 0.000 0.482 80 E N 0.321 120.666 120.200 0.241 0.000 2.390 80 E HA 0.392 4.813 4.350 0.118 0.000 0.261 80 E C -0.801 175.483 176.600 -0.526 0.000 1.076 80 E CA -0.279 56.063 56.400 -0.096 0.000 0.905 80 E CB 1.149 30.796 29.700 -0.089 0.000 0.984 80 E HN 0.351 nan 8.360 nan 0.000 0.427 81 V N 2.870 122.383 119.914 -0.668 0.000 2.581 81 V HA 0.341 4.531 4.120 0.118 0.000 0.303 81 V C -0.960 174.681 176.094 -0.756 0.000 1.041 81 V CA -0.680 61.240 62.300 -0.634 0.000 0.907 81 V CB 0.606 32.228 31.823 -0.334 0.000 0.994 81 V HN 0.521 nan 8.190 nan 0.000 0.442 82 Y N 1.166 121.330 120.300 -0.227 0.000 2.659 82 Y HA 0.913 5.530 4.550 0.112 0.000 0.333 82 Y C 0.952 176.719 175.900 -0.221 0.000 1.064 82 Y CA -0.083 57.857 58.100 -0.265 0.000 1.141 82 Y CB 1.353 39.652 38.460 -0.269 0.000 1.316 82 Y HN 0.942 nan 8.280 nan 0.000 0.509 83 G N 0.295 109.076 108.800 -0.032 0.000 2.603 83 G HA2 0.049 4.080 3.960 0.118 0.000 0.245 83 G HA3 0.049 4.080 3.960 0.118 0.000 0.245 83 G C -0.200 174.643 174.900 -0.095 0.000 1.195 83 G CA -0.025 45.031 45.100 -0.074 0.000 0.953 83 G HN 1.333 nan 8.290 nan 0.000 0.566 84 T N -2.971 111.534 114.554 -0.082 0.000 2.838 84 T HA 0.723 5.144 4.350 0.118 0.000 0.292 84 T C 0.812 175.469 174.700 -0.072 0.000 1.113 84 T CA 0.568 62.619 62.100 -0.082 0.000 1.008 84 T CB 2.021 70.849 68.868 -0.067 0.000 1.259 84 T HN 0.587 nan 8.240 nan 0.000 0.520 85 E N -0.014 120.148 120.200 -0.064 0.000 2.153 85 E HA -0.099 4.321 4.350 0.118 0.000 0.194 85 E C 2.729 179.310 176.600 -0.032 0.000 0.988 85 E CA 1.352 57.723 56.400 -0.049 0.000 0.811 85 E CB -0.206 29.470 29.700 -0.042 0.000 0.746 85 E HN 0.683 nan 8.360 nan 0.000 0.466 86 R N 1.227 121.708 120.500 -0.030 0.000 2.093 86 R HA 0.021 4.432 4.340 0.118 0.000 0.224 86 R C 1.365 177.657 176.300 -0.013 0.000 1.101 86 R CA 0.990 57.078 56.100 -0.019 0.000 0.979 86 R CB -0.499 29.790 30.300 -0.020 0.000 0.877 86 R HN 0.099 nan 8.270 nan 0.000 0.441 87 Q N 0.904 120.693 119.800 -0.019 0.000 2.851 87 Q HA 0.280 4.691 4.340 0.118 0.000 0.331 87 Q C -2.628 173.362 176.000 -0.017 0.000 0.979 87 Q CA -1.889 53.910 55.803 -0.007 0.000 0.955 87 Q CB 1.722 30.458 28.738 -0.003 0.000 1.298 87 Q HN 0.334 nan 8.270 nan 0.000 0.432 88 P HA 0.224 nan 4.420 nan 0.000 0.277 88 P C -0.649 176.632 177.300 -0.030 0.000 1.240 88 P CA -0.258 62.816 63.100 -0.044 0.000 0.798 88 P CB 0.824 32.498 31.700 -0.042 0.000 0.979 89 R N -0.441 120.012 120.500 -0.080 0.000 2.626 89 R HA 0.536 4.947 4.340 0.118 0.000 0.274 89 R C -0.415 175.798 176.300 -0.145 0.000 1.031 89 R CA -0.767 55.267 56.100 -0.110 0.000 0.898 89 R CB 0.710 30.817 30.300 -0.321 0.000 1.222 89 R HN 0.347 nan 8.270 nan 0.000 0.455 90 T N -2.014 112.527 114.554 -0.022 0.000 3.258 90 T HA 0.187 4.608 4.350 0.118 0.000 0.263 90 T C 0.241 175.006 174.700 0.109 0.000 0.983 90 T CA -0.407 61.689 62.100 -0.007 0.000 0.907 90 T CB -0.673 68.235 68.868 0.067 0.000 1.096 90 T HN 0.771 nan 8.240 nan 0.000 0.556 91 H N -0.792 118.320 119.070 0.070 0.000 2.966 91 H HA 0.637 5.268 4.556 0.126 0.000 0.330 91 H C -1.548 173.848 175.328 0.113 0.000 1.292 91 H CA -1.280 54.770 56.048 0.004 0.000 1.127 91 H CB 1.113 30.755 29.762 -0.201 0.000 1.863 91 H HN 0.299 nan 8.280 nan 0.000 0.543 92 Y N -1.497 118.709 120.300 -0.156 0.000 2.689 92 Y HA 0.597 5.234 4.550 0.144 0.000 0.333 92 Y C -2.359 173.308 175.900 -0.389 0.000 1.208 92 Y CA -1.416 56.504 58.100 -0.300 0.000 1.055 92 Y CB 0.945 39.229 38.460 -0.293 0.000 1.304 92 Y HN 0.478 nan 8.280 nan 0.000 0.455 93 Y N 1.205 121.534 120.300 0.048 0.000 2.352 93 Y HA 0.768 5.393 4.550 0.125 0.000 0.339 93 Y C 0.206 176.159 175.900 0.088 0.000 0.992 93 Y CA -1.123 56.956 58.100 -0.035 0.000 1.100 93 Y CB 1.927 40.343 38.460 -0.074 0.000 1.192 93 Y HN 0.908 nan 8.280 nan 0.000 0.458 94 A N 3.330 126.284 122.820 0.223 0.000 2.362 94 A HA 0.673 5.064 4.320 0.118 0.000 0.276 94 A C -0.229 177.509 177.584 0.256 0.000 1.153 94 A CA -0.379 51.802 52.037 0.240 0.000 0.813 94 A CB -0.223 18.874 19.000 0.163 0.000 1.081 94 A HN 0.796 nan 8.150 nan 0.000 0.507 95 V N -0.941 119.110 119.914 0.229 0.000 3.102 95 V HA 0.949 5.140 4.120 0.118 0.000 0.312 95 V C -0.053 176.162 176.094 0.200 0.000 1.135 95 V CA -0.558 61.869 62.300 0.211 0.000 1.022 95 V CB 1.653 33.574 31.823 0.163 0.000 1.056 95 V HN 1.594 nan 8.190 nan 0.000 0.436 96 A N 1.941 124.861 122.820 0.167 0.000 2.277 96 A HA 0.796 5.187 4.320 0.118 0.000 0.318 96 A C -0.531 177.052 177.584 -0.001 0.000 1.339 96 A CA -0.551 51.529 52.037 0.072 0.000 0.875 96 A CB 0.675 19.785 19.000 0.185 0.000 1.158 96 A HN 1.200 nan 8.150 nan 0.000 0.514 97 V N 3.481 123.361 119.914 -0.056 0.000 2.481 97 V HA 0.628 4.819 4.120 0.118 0.000 0.286 97 V C 0.434 176.533 176.094 0.009 0.000 1.042 97 V CA -0.180 62.121 62.300 0.002 0.000 0.928 97 V CB 1.117 32.954 31.823 0.022 0.000 0.986 97 V HN 1.039 nan 8.190 nan 0.000 0.462 98 V N 1.542 121.493 119.914 0.062 0.000 3.167 98 V HA 0.730 4.921 4.120 0.118 0.000 0.310 98 V C -0.791 175.332 176.094 0.048 0.000 1.207 98 V CA -1.250 61.078 62.300 0.046 0.000 1.059 98 V CB 2.369 34.163 31.823 -0.049 0.000 1.079 98 V HN 0.602 nan 8.190 nan 0.000 0.446 99 K N 1.604 121.975 120.400 -0.050 0.000 2.205 99 K HA 0.444 4.835 4.320 0.118 0.000 0.279 99 K C -0.224 176.257 176.600 -0.197 0.000 1.027 99 K CA -0.242 55.922 56.287 -0.206 0.000 0.932 99 K CB 1.156 33.543 32.500 -0.189 0.000 1.032 99 K HN 0.699 nan 8.250 nan 0.000 0.466 100 K N -0.082 120.183 120.400 -0.224 0.000 2.355 100 K HA 0.168 4.558 4.320 0.118 0.000 0.270 100 K C 0.981 177.490 176.600 -0.152 0.000 1.003 100 K CA 0.777 56.963 56.287 -0.168 0.000 0.957 100 K CB 0.475 32.890 32.500 -0.141 0.000 0.939 100 K HN 0.864 nan 8.250 nan 0.000 0.482 101 G N 1.045 109.766 108.800 -0.132 0.000 2.352 101 G HA2 -0.185 3.846 3.960 0.118 0.000 0.204 101 G HA3 -0.185 3.846 3.960 0.118 0.000 0.204 101 G C 0.443 175.283 174.900 -0.100 0.000 1.004 101 G CA -0.327 44.712 45.100 -0.102 0.000 0.648 101 G HN 0.854 nan 8.290 nan 0.000 0.491 102 G N 0.036 108.744 108.800 -0.152 0.000 2.562 102 G HA2 0.586 4.617 3.960 0.118 0.000 0.275 102 G HA3 0.586 4.617 3.960 0.118 0.000 0.275 102 G C 0.995 175.752 174.900 -0.239 0.000 1.196 102 G CA 1.027 46.024 45.100 -0.171 0.000 0.908 102 G HN 1.342 nan 8.290 nan 0.000 0.524 103 S N -1.070 114.528 115.700 -0.170 0.000 2.604 103 S HA 0.212 4.753 4.470 0.118 0.000 0.235 103 S C 0.530 175.062 174.600 -0.113 0.000 1.043 103 S CA -0.510 57.611 58.200 -0.132 0.000 0.997 103 S CB -0.270 62.910 63.200 -0.033 0.000 0.956 103 S HN 0.704 nan 8.310 nan 0.000 0.535 104 F N 2.922 122.860 119.950 -0.020 0.000 2.563 104 F HA 0.648 5.244 4.527 0.116 0.000 0.363 104 F C 0.349 176.139 175.800 -0.017 0.000 1.123 104 F CA -0.684 57.304 58.000 -0.019 0.000 1.307 104 F CB 0.331 39.318 39.000 -0.023 0.000 1.115 104 F HN -0.046 nan 8.300 nan 0.000 0.592 105 Q N 2.652 122.554 119.800 0.170 0.000 2.286 105 Q HA 0.282 4.693 4.340 0.118 0.000 0.250 105 Q C 1.028 177.114 176.000 0.142 0.000 1.021 105 Q CA -0.925 54.928 55.803 0.084 0.000 0.930 105 Q CB 1.428 30.187 28.738 0.035 0.000 1.266 105 Q HN 0.898 nan 8.270 nan 0.000 0.491 106 L N 1.854 123.126 121.223 0.082 0.000 2.129 106 L HA -0.237 4.174 4.340 0.118 0.000 0.212 106 L C 1.395 178.201 176.870 -0.106 0.000 1.087 106 L CA 2.330 57.209 54.840 0.064 0.000 0.757 106 L CB -0.595 41.499 42.059 0.059 0.000 0.896 106 L HN 0.796 nan 8.230 nan 0.000 0.434 107 N N -1.684 116.906 118.700 -0.183 0.000 2.383 107 N HA -0.047 4.764 4.740 0.118 0.000 0.192 107 N C 0.139 175.454 175.510 -0.325 0.000 1.141 107 N CA 0.207 52.940 53.050 -0.528 0.000 0.851 107 N CB -0.013 38.355 38.487 -0.198 0.000 0.976 107 N HN 0.473 nan 8.380 nan 0.000 0.465 108 E N 0.676 120.815 120.200 -0.102 0.000 3.646 108 E HA 0.188 4.609 4.350 0.118 0.000 0.211 108 E C 0.212 176.766 176.600 -0.075 0.000 1.034 108 E CA -0.136 56.244 56.400 -0.034 0.000 1.341 108 E CB 0.541 30.278 29.700 0.062 0.000 1.202 108 E HN 0.368 nan 8.360 nan 0.000 0.447 109 L N 0.224 121.382 121.223 -0.110 0.000 2.567 109 L HA 0.101 4.512 4.340 0.118 0.000 0.225 109 L C 1.114 177.658 176.870 -0.543 0.000 1.119 109 L CA 0.076 54.818 54.840 -0.164 0.000 0.871 109 L CB 0.171 42.336 42.059 0.177 0.000 1.036 109 L HN 0.265 nan 8.230 nan 0.000 0.459 110 Q N 1.254 120.641 119.800 -0.688 0.000 2.263 110 Q HA 0.018 4.429 4.340 0.118 0.000 0.289 110 Q C 1.151 176.836 176.000 -0.524 0.000 1.061 110 Q CA 1.341 56.570 55.803 -0.956 0.000 0.927 110 Q CB 0.735 29.240 28.738 -0.389 0.000 1.154 110 Q HN 0.482 nan 8.270 nan 0.000 0.378 111 G N 2.830 111.341 108.800 -0.483 0.000 2.199 111 G HA2 -0.276 3.755 3.960 0.118 0.000 0.254 111 G HA3 -0.276 3.755 3.960 0.118 0.000 0.254 111 G C -0.143 174.671 174.900 -0.144 0.000 0.982 111 G CA 0.316 45.283 45.100 -0.221 0.000 0.632 111 G HN 0.471 nan 8.290 nan 0.000 0.529 112 L N 0.151 121.284 121.223 -0.151 0.000 2.488 112 L HA 0.647 5.058 4.340 0.118 0.000 0.249 112 L C 0.939 177.834 176.870 0.041 0.000 1.151 112 L CA -0.252 54.517 54.840 -0.119 0.000 0.806 112 L CB 0.434 42.315 42.059 -0.296 0.000 1.261 112 L HN 0.130 nan 8.230 nan 0.000 0.484 113 K N -0.156 120.208 120.400 -0.059 0.000 2.206 113 K HA 0.573 4.964 4.320 0.118 0.000 0.264 113 K C -0.812 175.660 176.600 -0.215 0.000 0.967 113 K CA -0.448 55.795 56.287 -0.073 0.000 0.844 113 K CB 1.536 34.002 32.500 -0.057 0.000 1.099 113 K HN 0.687 nan 8.250 nan 0.000 0.441 114 S N 0.503 116.002 115.700 -0.336 0.000 2.566 114 S HA 0.578 5.119 4.470 0.118 0.000 0.298 114 S C -0.560 173.946 174.600 -0.156 0.000 1.083 114 S CA -0.847 57.079 58.200 -0.456 0.000 0.978 114 S CB 1.127 63.716 63.200 -1.017 0.000 1.073 114 S HN 0.607 nan 8.310 nan 0.000 0.491 115 c N 3.021 121.482 118.600 -0.232 0.000 2.340 115 c HA 0.654 5.295 4.570 0.118 0.000 0.323 115 c C -0.193 173.872 174.090 -0.041 0.000 1.260 115 c CA -0.571 55.721 56.329 -0.063 0.000 1.464 115 c CB -0.454 41.938 42.510 -0.197 0.000 2.156 115 c HN 0.926 nan 8.230 nan 0.000 0.476 116 H N 0.854 119.996 119.070 0.120 0.000 2.621 116 H HA 0.284 4.909 4.556 0.116 0.000 0.360 116 H C 0.934 176.332 175.328 0.116 0.000 1.163 116 H CA -0.128 56.052 56.048 0.220 0.000 1.194 116 H CB 2.053 32.023 29.762 0.347 0.000 1.649 116 H HN 0.684 nan 8.280 nan 0.000 0.532 117 T N 0.060 114.724 114.554 0.183 0.000 2.708 117 T HA 0.093 4.514 4.350 0.118 0.000 0.266 117 T C 0.998 175.645 174.700 -0.088 0.000 1.037 117 T CA 0.807 62.854 62.100 -0.089 0.000 1.146 117 T CB 0.038 68.740 68.868 -0.278 0.000 0.865 117 T HN 0.792 nan 8.240 nan 0.000 0.435 118 G N 0.336 109.210 108.800 0.123 0.000 2.377 118 G HA2 0.437 4.468 3.960 0.118 0.000 0.297 118 G HA3 0.437 4.468 3.960 0.118 0.000 0.297 118 G C -1.708 173.380 174.900 0.313 0.000 1.547 118 G CA -0.816 44.422 45.100 0.231 0.000 0.833 118 G HN 0.478 nan 8.290 nan 0.000 0.583 119 L N 1.233 122.590 121.223 0.225 0.000 2.513 119 L HA 0.484 4.895 4.340 0.118 0.000 0.272 119 L C 1.572 178.369 176.870 -0.122 0.000 1.187 119 L CA 1.060 55.717 54.840 -0.304 0.000 0.895 119 L CB -0.250 41.578 42.059 -0.386 0.000 1.147 119 L HN 0.852 nan 8.230 nan 0.000 0.483 120 R N 1.643 121.911 120.500 -0.385 0.000 3.951 120 R HA -0.189 4.222 4.340 0.118 0.000 0.352 120 R C -0.052 176.269 176.300 0.035 0.000 1.178 120 R CA 0.947 56.994 56.100 -0.088 0.000 0.949 120 R CB -1.346 28.778 30.300 -0.293 0.000 1.452 120 R HN 0.671 nan 8.270 nan 0.000 0.540 121 R N -0.341 120.323 120.500 0.274 0.000 2.528 121 R HA 0.241 4.652 4.340 0.118 0.000 0.271 121 R C 1.257 177.726 176.300 0.282 0.000 1.056 121 R CA -0.137 56.147 56.100 0.305 0.000 1.117 121 R CB 0.675 31.158 30.300 0.305 0.000 1.085 121 R HN -0.018 nan 8.270 nan 0.000 0.530 122 T N 1.304 116.025 114.554 0.278 0.000 2.545 122 T HA -0.221 4.200 4.350 0.118 0.000 0.261 122 T C 1.820 176.669 174.700 0.249 0.000 1.097 122 T CA 1.857 64.113 62.100 0.259 0.000 1.189 122 T CB -0.312 68.736 68.868 0.300 0.000 0.863 122 T HN 0.745 nan 8.240 nan 0.000 0.405 123 A N 1.030 124.062 122.820 0.354 0.000 1.972 123 A HA 0.137 4.528 4.320 0.118 0.000 0.219 123 A C 2.475 180.228 177.584 0.281 0.000 1.169 123 A CA 1.811 54.048 52.037 0.333 0.000 0.635 123 A CB -1.121 18.193 19.000 0.524 0.000 0.810 123 A HN 0.560 nan 8.150 nan 0.000 0.446 124 G N -3.373 105.605 108.800 0.296 0.000 2.777 124 G HA2 0.091 4.122 3.960 0.118 0.000 0.211 124 G HA3 0.091 4.122 3.960 0.118 0.000 0.211 124 G C 1.084 176.271 174.900 0.478 0.000 1.149 124 G CA 0.790 46.095 45.100 0.342 0.000 0.785 124 G HN 0.630 nan 8.290 nan 0.000 0.536 125 W N -0.377 121.002 121.300 0.132 0.000 5.276 125 W HA 0.037 4.767 4.660 0.117 0.000 0.176 125 W C 1.197 177.704 176.519 -0.020 0.000 1.298 125 W CA 0.209 57.607 57.345 0.088 0.000 2.054 125 W CB -0.350 29.164 29.460 0.090 0.000 0.717 125 W HN 0.037 nan 8.180 nan 0.000 1.057 126 N N 1.599 120.399 118.700 0.167 0.000 2.036 126 N HA -0.178 4.633 4.740 0.118 0.000 0.195 126 N C 1.560 176.997 175.510 -0.122 0.000 1.037 126 N CA 2.402 55.469 53.050 0.027 0.000 0.855 126 N CB -0.957 37.607 38.487 0.129 0.000 1.033 126 N HN 0.018 nan 8.380 nan 0.000 0.423 127 V N 2.643 122.462 119.914 -0.159 0.000 2.244 127 V HA -0.127 4.063 4.120 0.118 0.000 0.244 127 V C -0.577 175.195 176.094 -0.536 0.000 1.042 127 V CA 1.850 63.876 62.300 -0.457 0.000 1.006 127 V CB -1.373 30.268 31.823 -0.303 0.000 0.641 127 V HN 0.294 nan 8.190 nan 0.000 0.446 128 P HA -0.150 nan 4.420 nan 0.000 0.214 128 P C 1.747 178.702 177.300 -0.575 0.000 1.163 128 P CA 1.653 64.372 63.100 -0.636 0.000 0.883 128 P CB -0.114 30.886 31.700 -1.166 0.000 0.788 129 I N -0.259 119.930 120.570 -0.635 0.000 2.614 129 I HA -0.075 4.166 4.170 0.118 0.000 0.258 129 I C 2.549 178.397 176.117 -0.448 0.000 1.189 129 I CA 1.413 62.317 61.300 -0.659 0.000 1.462 129 I CB -2.062 35.255 38.000 -1.137 0.000 1.092 129 I HN 0.032 nan 8.210 nan 0.000 0.442 130 G N 0.323 108.911 108.800 -0.353 0.000 2.396 130 G HA2 -0.157 3.874 3.960 0.118 0.000 0.214 130 G HA3 -0.157 3.874 3.960 0.118 0.000 0.214 130 G C 1.610 176.457 174.900 -0.088 0.000 1.166 130 G CA 0.845 45.877 45.100 -0.114 0.000 0.793 130 G HN 0.305 nan 8.290 nan 0.000 0.533 131 T N 1.204 115.600 114.554 -0.264 0.000 2.962 131 T HA -0.010 4.411 4.350 0.118 0.000 0.270 131 T C 1.866 176.563 174.700 -0.005 0.000 1.088 131 T CA 0.525 62.543 62.100 -0.136 0.000 1.127 131 T CB -0.004 68.740 68.868 -0.205 0.000 0.883 131 T HN 0.024 nan 8.240 nan 0.000 0.493 132 L N 0.438 121.605 121.223 -0.093 0.000 2.585 132 L HA 0.336 4.747 4.340 0.118 0.000 0.226 132 L C 2.164 178.980 176.870 -0.091 0.000 1.113 132 L CA 0.517 55.342 54.840 -0.026 0.000 0.876 132 L CB -0.583 41.332 42.059 -0.241 0.000 1.072 132 L HN 0.074 nan 8.230 nan 0.000 0.468 133 R N 0.817 121.242 120.500 -0.125 0.000 2.113 133 R HA -0.181 4.230 4.340 0.118 0.000 0.244 133 R C -0.478 175.744 176.300 -0.131 0.000 1.142 133 R CA 2.068 58.096 56.100 -0.119 0.000 0.953 133 R CB -1.524 28.760 30.300 -0.026 0.000 0.860 133 R HN 0.344 nan 8.270 nan 0.000 0.438 134 P HA -0.161 nan 4.420 nan 0.000 0.223 134 P C 0.626 177.595 177.300 -0.552 0.000 1.144 134 P CA 1.441 64.310 63.100 -0.385 0.000 0.783 134 P CB -0.099 31.293 31.700 -0.513 0.000 0.771 135 F N -1.113 118.739 119.950 -0.163 0.000 2.749 135 F HA 0.213 4.808 4.527 0.114 0.000 0.300 135 F C 1.552 177.180 175.800 -0.286 0.000 1.103 135 F CA -0.213 57.692 58.000 -0.159 0.000 1.342 135 F CB -0.260 38.672 39.000 -0.114 0.000 1.098 135 F HN -0.258 nan 8.300 nan 0.000 0.586 136 L N 0.921 121.990 121.223 -0.257 0.000 2.416 136 L HA 0.274 4.685 4.340 0.118 0.000 0.262 136 L C 0.291 177.150 176.870 -0.019 0.000 1.093 136 L CA -0.766 53.929 54.840 -0.241 0.000 0.801 136 L CB 0.534 42.419 42.059 -0.289 0.000 1.191 136 L HN 0.066 nan 8.230 nan 0.000 0.459 137 N N 0.015 118.752 118.700 0.061 0.000 2.761 137 N HA 0.043 4.854 4.740 0.118 0.000 0.317 137 N C -1.124 174.485 175.510 0.166 0.000 1.546 137 N CA -0.530 52.576 53.050 0.093 0.000 1.015 137 N CB 0.023 38.564 38.487 0.091 0.000 1.343 137 N HN 0.517 nan 8.380 nan 0.000 0.504 138 W N 2.358 123.632 121.300 -0.045 0.000 2.311 138 W HA 0.330 5.059 4.660 0.114 0.000 0.310 138 W C 0.874 177.383 176.519 -0.017 0.000 1.274 138 W CA -0.655 56.674 57.345 -0.028 0.000 1.215 138 W CB 0.867 30.298 29.460 -0.049 0.000 1.227 138 W HN 0.307 nan 8.180 nan 0.000 0.523 139 T N 3.450 117.870 114.554 -0.223 0.000 3.169 139 T HA 0.415 4.836 4.350 0.118 0.000 0.250 139 T C 0.965 175.257 174.700 -0.680 0.000 1.111 139 T CA 0.286 62.187 62.100 -0.331 0.000 1.010 139 T CB -0.754 68.027 68.868 -0.145 0.000 0.984 139 T HN 1.188 nan 8.240 nan 0.000 0.537 140 G N 2.560 110.382 108.800 -1.630 0.000 2.855 140 G HA2 -0.105 3.926 3.960 0.118 0.000 0.352 140 G HA3 -0.105 3.926 3.960 0.118 0.000 0.352 140 G C -2.728 171.708 174.900 -0.773 0.000 1.415 140 G CA -0.655 43.332 45.100 -1.854 0.000 0.871 140 G HN 0.456 nan 8.290 nan 0.000 0.543 141 P HA 0.155 nan 4.420 nan 0.000 0.268 141 P C -1.489 175.771 177.300 -0.068 0.000 1.208 141 P CA -0.274 62.808 63.100 -0.029 0.000 0.777 141 P CB 0.249 31.970 31.700 0.034 0.000 0.875 142 P HA 0.030 nan 4.420 nan 0.000 0.247 142 P C 0.329 177.715 177.300 0.144 0.000 1.225 142 P CA 0.458 63.603 63.100 0.075 0.000 0.768 142 P CB 0.271 32.006 31.700 0.058 0.000 1.020 143 E N 2.142 122.438 120.200 0.161 0.000 2.324 143 E HA 0.170 4.591 4.350 0.118 0.000 0.271 143 E C -2.179 174.714 176.600 0.487 0.000 1.028 143 E CA -2.320 54.255 56.400 0.292 0.000 0.890 143 E CB 0.444 30.310 29.700 0.277 0.000 1.004 143 E HN 0.089 nan 8.360 nan 0.000 0.431 144 P HA -0.012 nan 4.420 nan 0.000 0.271 144 P C 0.454 177.830 177.300 0.126 0.000 1.233 144 P CA -0.051 63.208 63.100 0.265 0.000 0.764 144 P CB 0.533 32.417 31.700 0.306 0.000 0.825 145 I N 3.966 124.477 120.570 -0.099 0.000 2.381 145 I HA -0.310 3.931 4.170 0.118 0.000 0.255 145 I C 1.578 177.516 176.117 -0.297 0.000 1.140 145 I CA 1.905 62.845 61.300 -0.600 0.000 1.404 145 I CB -0.288 37.291 38.000 -0.702 0.000 1.075 145 I HN 0.331 nan 8.210 nan 0.000 0.433 146 E N 0.655 120.699 120.200 -0.260 0.000 2.085 146 E HA -0.202 4.219 4.350 0.118 0.000 0.194 146 E C 2.300 178.712 176.600 -0.314 0.000 0.994 146 E CA 1.593 57.714 56.400 -0.464 0.000 0.801 146 E CB -0.584 28.199 29.700 -1.527 0.000 0.743 146 E HN 0.632 nan 8.360 nan 0.000 0.453 147 A N 0.981 123.743 122.820 -0.097 0.000 1.908 147 A HA -0.150 4.241 4.320 0.118 0.000 0.218 147 A C 2.379 180.059 177.584 0.161 0.000 1.181 147 A CA 1.969 54.150 52.037 0.241 0.000 0.627 147 A CB -0.912 18.300 19.000 0.355 0.000 0.818 147 A HN 0.302 nan 8.150 nan 0.000 0.445 148 A N -0.198 122.675 122.820 0.088 0.000 1.902 148 A HA -0.003 4.387 4.320 0.118 0.000 0.217 148 A C 2.357 179.962 177.584 0.035 0.000 1.181 148 A CA 2.221 54.300 52.037 0.071 0.000 0.623 148 A CB -1.143 17.856 19.000 -0.003 0.000 0.818 148 A HN 1.235 nan 8.150 nan 0.000 0.443 149 V N -2.842 117.069 119.914 -0.005 0.000 2.591 149 V HA 0.141 4.332 4.120 0.118 0.000 0.249 149 V C 2.373 178.614 176.094 0.245 0.000 1.053 149 V CA 1.614 63.962 62.300 0.081 0.000 1.068 149 V CB -1.042 30.824 31.823 0.071 0.000 0.689 149 V HN 0.494 nan 8.190 nan 0.000 0.462 150 A N 1.843 124.793 122.820 0.216 0.000 2.125 150 A HA -0.097 4.294 4.320 0.118 0.000 0.219 150 A C 2.359 180.077 177.584 0.223 0.000 1.156 150 A CA 1.642 53.830 52.037 0.252 0.000 0.671 150 A CB -0.532 18.632 19.000 0.273 0.000 0.794 150 A HN 0.855 nan 8.150 nan 0.000 0.459 151 R N -2.920 117.700 120.500 0.200 0.000 2.397 151 R HA 0.298 4.709 4.340 0.118 0.000 0.241 151 R C 1.352 177.754 176.300 0.170 0.000 0.914 151 R CA 0.219 56.420 56.100 0.167 0.000 1.071 151 R CB -0.272 30.121 30.300 0.155 0.000 1.116 151 R HN 0.294 nan 8.270 nan 0.000 0.524 152 F N 0.935 120.869 119.950 -0.026 0.000 2.208 152 F HA 0.373 4.972 4.527 0.121 0.000 0.282 152 F C 0.073 175.769 175.800 -0.174 0.000 1.071 152 F CA -0.559 57.339 58.000 -0.171 0.000 1.228 152 F CB 0.159 38.941 39.000 -0.364 0.000 1.088 152 F HN -0.206 nan 8.300 nan 0.000 0.512 153 F N 1.401 121.396 119.950 0.074 0.000 2.412 153 F HA 0.191 4.787 4.527 0.115 0.000 0.348 153 F C 1.897 177.699 175.800 0.004 0.000 1.102 153 F CA -0.033 57.950 58.000 -0.029 0.000 1.196 153 F CB 0.776 39.858 39.000 0.135 0.000 1.144 153 F HN 0.052 nan 8.300 nan 0.000 0.541 154 S N 1.550 117.340 115.700 0.151 0.000 2.402 154 S HA 0.301 4.842 4.470 0.118 0.000 0.229 154 S C 0.588 175.264 174.600 0.127 0.000 1.021 154 S CA 0.523 58.779 58.200 0.095 0.000 0.974 154 S CB -0.227 62.995 63.200 0.037 0.000 0.800 154 S HN 0.856 nan 8.310 nan 0.000 0.484 155 A N -0.401 122.512 122.820 0.156 0.000 2.599 155 A HA 0.707 5.098 4.320 0.118 0.000 0.294 155 A C -0.675 176.984 177.584 0.125 0.000 1.055 155 A CA -0.563 51.556 52.037 0.137 0.000 0.683 155 A CB 0.960 20.014 19.000 0.090 0.000 1.278 155 A HN 0.403 nan 8.150 nan 0.000 0.412 156 S N -0.957 114.820 115.700 0.130 0.000 2.688 156 S HA 0.693 5.234 4.470 0.118 0.000 0.275 156 S C -1.204 173.481 174.600 0.141 0.000 1.175 156 S CA -0.385 57.883 58.200 0.113 0.000 0.818 156 S CB 1.382 64.664 63.200 0.136 0.000 1.157 156 S HN 1.903 nan 8.310 nan 0.000 0.482 157 c N 2.237 120.945 118.600 0.180 0.000 2.356 157 c HA 0.757 5.398 4.570 0.118 0.000 0.324 157 c C -1.015 173.201 174.090 0.209 0.000 1.167 157 c CA -0.155 56.295 56.329 0.201 0.000 1.420 157 c CB -1.129 41.547 42.510 0.277 0.000 2.036 157 c HN 0.614 nan 8.230 nan 0.000 0.435 158 V N 8.571 128.560 119.914 0.126 0.000 2.276 158 V HA 0.322 4.513 4.120 0.118 0.000 0.268 158 V C -2.150 174.004 176.094 0.099 0.000 1.032 158 V CA -1.319 61.019 62.300 0.064 0.000 0.810 158 V CB 0.960 32.707 31.823 -0.126 0.000 1.060 158 V HN 0.725 nan 8.190 nan 0.000 0.446 159 P HA 0.156 nan 4.420 nan 0.000 0.263 159 P C 1.170 178.658 177.300 0.315 0.000 1.175 159 P CA 1.753 64.987 63.100 0.222 0.000 0.761 159 P CB 0.611 32.490 31.700 0.299 0.000 0.794 160 G N 1.579 110.539 108.800 0.267 0.000 2.234 160 G HA2 -0.193 3.838 3.960 0.118 0.000 0.235 160 G HA3 -0.193 3.838 3.960 0.118 0.000 0.235 160 G C 0.464 175.399 174.900 0.059 0.000 0.997 160 G CA 0.006 45.245 45.100 0.231 0.000 0.623 160 G HN 0.849 nan 8.290 nan 0.000 0.514 161 A N 0.412 123.250 122.820 0.030 0.000 2.386 161 A HA 0.485 4.876 4.320 0.118 0.000 0.248 161 A C 0.382 178.037 177.584 0.119 0.000 1.082 161 A CA 0.503 52.552 52.037 0.019 0.000 0.789 161 A CB 0.286 19.276 19.000 -0.017 0.000 1.025 161 A HN 0.389 nan 8.150 nan 0.000 0.490 162 D N 1.101 121.637 120.400 0.226 0.000 2.346 162 D HA 0.014 4.725 4.640 0.118 0.000 0.260 162 D C 0.952 177.329 176.300 0.128 0.000 1.252 162 D CA 0.156 54.250 54.000 0.155 0.000 0.895 162 D CB 0.626 41.498 40.800 0.122 0.000 1.097 162 D HN 0.620 nan 8.370 nan 0.000 0.489 163 K N 2.532 122.974 120.400 0.071 0.000 2.280 163 K HA -0.102 4.289 4.320 0.118 0.000 0.202 163 K C 1.601 178.208 176.600 0.013 0.000 1.047 163 K CA 1.111 57.431 56.287 0.055 0.000 0.942 163 K CB 0.069 32.592 32.500 0.038 0.000 0.739 163 K HN 0.525 nan 8.250 nan 0.000 0.457 164 G N 0.057 108.839 108.800 -0.030 0.000 2.426 164 G HA2 -0.161 3.870 3.960 0.118 0.000 0.214 164 G HA3 -0.161 3.870 3.960 0.118 0.000 0.214 164 G C 1.256 176.062 174.900 -0.157 0.000 1.156 164 G CA 0.027 45.084 45.100 -0.071 0.000 0.802 164 G HN 0.280 nan 8.290 nan 0.000 0.534 165 Q N -0.807 118.803 119.800 -0.317 0.000 2.123 165 Q HA 0.122 4.533 4.340 0.118 0.000 0.196 165 Q C -0.006 175.549 176.000 -0.740 0.000 0.958 165 Q CA 0.561 55.956 55.803 -0.679 0.000 0.841 165 Q CB 0.237 28.239 28.738 -1.226 0.000 0.915 165 Q HN 0.527 nan 8.270 nan 0.000 0.455 166 F N 0.576 120.553 119.950 0.045 0.000 2.471 166 F HA 0.291 4.891 4.527 0.122 0.000 0.318 166 F C -1.816 174.019 175.800 0.059 0.000 1.308 166 F CA -2.283 55.753 58.000 0.061 0.000 1.162 166 F CB 0.844 39.885 39.000 0.068 0.000 1.383 166 F HN -0.037 nan 8.300 nan 0.000 0.552 167 P HA -0.192 nan 4.420 nan 0.000 0.218 167 P C 1.056 178.437 177.300 0.135 0.000 1.148 167 P CA 1.431 64.597 63.100 0.110 0.000 0.822 167 P CB 0.479 32.217 31.700 0.064 0.000 0.784 168 N N 0.165 118.961 118.700 0.161 0.000 2.149 168 N HA -0.099 4.711 4.740 0.118 0.000 0.188 168 N C 1.867 177.481 175.510 0.174 0.000 1.019 168 N CA 0.922 54.069 53.050 0.161 0.000 0.857 168 N CB -1.002 37.594 38.487 0.181 0.000 0.997 168 N HN 0.238 nan 8.380 nan 0.000 0.426 169 L N -0.857 120.485 121.223 0.199 0.000 2.362 169 L HA -0.084 4.327 4.340 0.118 0.000 0.219 169 L C 1.338 178.287 176.870 0.131 0.000 1.134 169 L CA 0.479 55.418 54.840 0.165 0.000 0.807 169 L CB -0.091 42.053 42.059 0.142 0.000 0.927 169 L HN 0.238 nan 8.230 nan 0.000 0.447 170 c N -1.987 116.692 118.600 0.131 0.000 3.403 170 c HA 0.098 4.738 4.570 0.118 0.000 0.317 170 c C 2.642 176.792 174.090 0.100 0.000 1.346 170 c CA -0.556 55.839 56.329 0.111 0.000 1.743 170 c CB -0.129 42.439 42.510 0.096 0.000 2.308 170 c HN 0.426 nan 8.230 nan 0.000 0.675 171 R N 1.183 121.743 120.500 0.101 0.000 2.117 171 R HA -0.105 4.305 4.340 0.118 0.000 0.243 171 R C 1.579 177.933 176.300 0.089 0.000 1.143 171 R CA 1.468 57.619 56.100 0.084 0.000 0.968 171 R CB -0.191 30.159 30.300 0.083 0.000 0.863 171 R HN 0.507 nan 8.270 nan 0.000 0.444 172 L N -0.095 121.198 121.223 0.116 0.000 2.554 172 L HA 0.039 4.449 4.340 0.118 0.000 0.226 172 L C 0.642 177.646 176.870 0.224 0.000 1.137 172 L CA -0.454 54.477 54.840 0.151 0.000 0.863 172 L CB 0.053 42.197 42.059 0.140 0.000 0.985 172 L HN 0.199 nan 8.230 nan 0.000 0.451 173 c N 0.743 119.441 118.600 0.165 0.000 2.662 173 c HA 0.205 4.846 4.570 0.118 0.000 0.420 173 c C 1.884 175.910 174.090 -0.106 0.000 1.314 173 c CA -0.101 56.292 56.329 0.106 0.000 1.963 173 c CB 0.811 43.371 42.510 0.083 0.000 2.686 173 c HN 0.533 nan 8.230 nan 0.000 0.609 174 A N 2.552 125.096 122.820 -0.460 0.000 2.218 174 A HA 0.365 4.756 4.320 0.118 0.000 0.209 174 A C 1.312 178.740 177.584 -0.261 0.000 1.168 174 A CA 0.633 52.388 52.037 -0.470 0.000 0.804 174 A CB -0.543 17.910 19.000 -0.911 0.000 0.834 174 A HN 1.073 nan 8.150 nan 0.000 0.482 175 G N 0.759 109.447 108.800 -0.187 0.000 2.414 175 G HA2 0.356 4.387 3.960 0.118 0.000 0.236 175 G HA3 0.356 4.387 3.960 0.118 0.000 0.236 175 G C 0.341 175.195 174.900 -0.077 0.000 1.293 175 G CA 0.672 45.706 45.100 -0.109 0.000 0.869 175 G HN 0.535 nan 8.290 nan 0.000 0.556 176 T N -0.124 114.394 114.554 -0.060 0.000 2.837 176 T HA 0.664 5.084 4.350 0.118 0.000 0.285 176 T C 1.127 175.809 174.700 -0.030 0.000 0.984 176 T CA 0.481 62.556 62.100 -0.042 0.000 1.049 176 T CB 1.422 70.268 68.868 -0.037 0.000 0.947 176 T HN 2.239 nan 8.240 nan 0.000 0.472 177 G N 2.897 111.683 108.800 -0.023 0.000 2.550 177 G HA2 -0.271 3.760 3.960 0.118 0.000 0.277 177 G HA3 -0.271 3.760 3.960 0.118 0.000 0.277 177 G C 0.655 175.546 174.900 -0.016 0.000 1.190 177 G CA 0.234 45.324 45.100 -0.017 0.000 0.971 177 G HN 0.695 nan 8.290 nan 0.000 0.559 178 E N 1.586 121.777 120.200 -0.015 0.000 2.418 178 E HA -0.024 4.397 4.350 0.118 0.000 0.197 178 E C 2.257 178.846 176.600 -0.018 0.000 1.026 178 E CA 0.749 57.140 56.400 -0.014 0.000 0.862 178 E CB -0.295 29.396 29.700 -0.014 0.000 0.799 178 E HN 0.496 nan 8.360 nan 0.000 0.518 179 N N 1.188 119.873 118.700 -0.025 0.000 2.396 179 N HA -0.100 4.711 4.740 0.118 0.000 0.180 179 N C 0.900 176.390 175.510 -0.034 0.000 1.028 179 N CA 0.278 53.308 53.050 -0.034 0.000 0.893 179 N CB 0.040 38.504 38.487 -0.040 0.000 0.967 179 N HN 0.144 nan 8.380 nan 0.000 0.440 180 K N 1.062 121.445 120.400 -0.027 0.000 2.453 180 K HA -0.066 4.325 4.320 0.118 0.000 0.280 180 K C 0.376 176.977 176.600 0.002 0.000 1.045 180 K CA 0.229 56.503 56.287 -0.021 0.000 1.059 180 K CB 0.235 32.726 32.500 -0.014 0.000 0.901 180 K HN 0.220 nan 8.250 nan 0.000 0.475 181 c N 2.454 121.064 118.600 0.016 0.000 4.497 181 c HA -0.202 4.439 4.570 0.118 0.000 0.268 181 c C 0.655 174.771 174.090 0.043 0.000 1.343 181 c CA 0.250 56.610 56.329 0.051 0.000 1.742 181 c CB -2.302 40.245 42.510 0.061 0.000 1.450 181 c HN 0.960 nan 8.230 nan 0.000 0.733 182 A N -0.257 122.561 122.820 -0.004 0.000 2.466 182 A HA 0.467 4.858 4.320 0.118 0.000 0.238 182 A C -0.170 177.351 177.584 -0.105 0.000 1.074 182 A CA 0.453 52.465 52.037 -0.042 0.000 0.774 182 A CB -0.018 18.929 19.000 -0.088 0.000 1.015 182 A HN 1.128 nan 8.150 nan 0.000 0.498 183 F N 2.841 122.611 119.950 -0.300 0.000 2.640 183 F HA 0.429 5.025 4.527 0.115 0.000 0.331 183 F C 0.734 175.918 175.800 -1.027 0.000 1.200 183 F CA 0.768 58.466 58.000 -0.504 0.000 1.278 183 F CB -0.319 38.556 39.000 -0.210 0.000 1.571 183 F HN 0.717 nan 8.300 nan 0.000 0.576 184 S N -1.195 113.703 115.700 -1.336 0.000 2.655 184 S HA 0.211 4.752 4.470 0.118 0.000 0.266 184 S C 0.442 174.688 174.600 -0.590 0.000 1.149 184 S CA -0.468 57.121 58.200 -1.017 0.000 0.818 184 S CB 0.928 63.906 63.200 -0.371 0.000 1.130 184 S HN -0.058 nan 8.310 nan 0.000 0.476 185 S N 0.574 116.173 115.700 -0.169 0.000 2.537 185 S HA -0.078 4.463 4.470 0.118 0.000 0.240 185 S C 1.559 176.154 174.600 -0.007 0.000 0.981 185 S CA 1.277 59.502 58.200 0.041 0.000 0.948 185 S CB -0.536 62.707 63.200 0.071 0.000 0.759 185 S HN 0.650 nan 8.310 nan 0.000 0.531 186 Q N 0.714 120.471 119.800 -0.073 0.000 2.224 186 Q HA -0.042 4.369 4.340 0.118 0.000 0.203 186 Q C 0.837 176.808 176.000 -0.048 0.000 0.970 186 Q CA 0.851 56.621 55.803 -0.055 0.000 0.865 186 Q CB 0.036 28.732 28.738 -0.070 0.000 0.922 186 Q HN 0.326 nan 8.270 nan 0.000 0.445 187 E N 0.544 120.716 120.200 -0.047 0.000 2.115 187 E HA 0.102 4.523 4.350 0.118 0.000 0.282 187 E C -2.158 174.468 176.600 0.043 0.000 0.987 187 E CA -2.607 53.783 56.400 -0.017 0.000 0.797 187 E CB 1.213 30.919 29.700 0.011 0.000 1.086 187 E HN -0.166 nan 8.360 nan 0.000 0.397 188 P HA -0.135 nan 4.420 nan 0.000 0.219 188 P C -0.067 177.363 177.300 0.216 0.000 1.146 188 P CA 1.049 64.156 63.100 0.011 0.000 0.808 188 P CB 0.087 31.701 31.700 -0.144 0.000 0.779 189 Y N -2.625 117.719 120.300 0.073 0.000 2.493 189 Y HA 0.262 4.883 4.550 0.118 0.000 0.275 189 Y C 0.769 176.723 175.900 0.090 0.000 1.183 189 Y CA -1.886 56.252 58.100 0.063 0.000 1.258 189 Y CB -1.450 37.040 38.460 0.051 0.000 1.108 189 Y HN -0.077 nan 8.280 nan 0.000 0.521 190 F N 0.654 120.656 119.950 0.087 0.000 2.429 190 F HA 0.423 5.021 4.527 0.119 0.000 0.348 190 F C 1.092 176.850 175.800 -0.070 0.000 1.109 190 F CA 0.251 58.227 58.000 -0.040 0.000 1.232 190 F CB 0.562 39.497 39.000 -0.108 0.000 1.157 190 F HN 0.054 nan 8.300 nan 0.000 0.564 191 S N 3.328 118.336 115.700 -1.153 0.000 3.633 191 S HA -0.296 4.245 4.470 0.118 0.000 0.637 191 S C 0.747 175.066 174.600 -0.469 0.000 2.289 191 S CA 0.529 58.097 58.200 -1.053 0.000 2.476 191 S CB -1.276 61.306 63.200 -1.030 0.000 0.330 191 S HN 0.796 nan 8.310 nan 0.000 1.787 192 Y N 0.817 120.967 120.300 -0.249 0.000 2.089 192 Y HA -0.126 4.492 4.550 0.113 0.000 0.282 192 Y C 2.973 178.817 175.900 -0.094 0.000 1.139 192 Y CA 1.662 59.669 58.100 -0.154 0.000 1.123 192 Y CB -0.801 37.540 38.460 -0.198 0.000 0.980 192 Y HN 0.502 nan 8.280 nan 0.000 0.493 193 S N -0.111 115.642 115.700 0.087 0.000 2.382 193 S HA -0.166 4.375 4.470 0.118 0.000 0.228 193 S C 2.303 176.968 174.600 0.108 0.000 1.027 193 S CA 1.130 59.384 58.200 0.090 0.000 0.991 193 S CB -0.937 62.297 63.200 0.058 0.000 0.823 193 S HN 0.679 nan 8.310 nan 0.000 0.469 194 G N 1.154 109.991 108.800 0.061 0.000 2.402 194 G HA2 -0.018 4.013 3.960 0.118 0.000 0.216 194 G HA3 -0.018 4.013 3.960 0.118 0.000 0.216 194 G C 1.542 176.470 174.900 0.047 0.000 1.162 194 G CA 0.815 45.988 45.100 0.122 0.000 0.777 194 G HN 0.567 nan 8.290 nan 0.000 0.539 195 A N 0.360 123.182 122.820 0.004 0.000 1.930 195 A HA 0.091 4.482 4.320 0.118 0.000 0.217 195 A C 2.142 179.662 177.584 -0.108 0.000 1.175 195 A CA 1.507 53.509 52.037 -0.059 0.000 0.627 195 A CB -0.515 18.483 19.000 -0.003 0.000 0.815 195 A HN 0.397 nan 8.150 nan 0.000 0.443 196 F N 0.820 120.674 119.950 -0.161 0.000 2.186 196 F HA -0.093 4.505 4.527 0.118 0.000 0.299 196 F C 2.070 177.747 175.800 -0.205 0.000 1.090 196 F CA 1.974 59.856 58.000 -0.197 0.000 1.307 196 F CB -0.215 38.666 39.000 -0.199 0.000 1.019 196 F HN 0.231 nan 8.300 nan 0.000 0.489 197 K N -0.350 119.872 120.400 -0.297 0.000 2.097 197 K HA -0.221 4.170 4.320 0.118 0.000 0.206 197 K C 2.464 178.747 176.600 -0.528 0.000 1.049 197 K CA 1.483 57.571 56.287 -0.333 0.000 0.933 197 K CB -0.790 31.703 32.500 -0.012 0.000 0.717 197 K HN 0.469 nan 8.250 nan 0.000 0.442 198 c N 0.734 118.807 118.600 -0.878 0.000 2.422 198 c HA -0.069 4.572 4.570 0.118 0.000 0.279 198 c C 2.418 176.158 174.090 -0.584 0.000 1.305 198 c CA 0.741 56.296 56.329 -1.291 0.000 1.757 198 c CB -0.878 40.913 42.510 -1.198 0.000 1.962 198 c HN 0.652 nan 8.230 nan 0.000 0.499 199 L N 0.906 121.852 121.223 -0.461 0.000 2.102 199 L HA 0.151 4.562 4.340 0.118 0.000 0.202 199 L C 2.780 179.485 176.870 -0.276 0.000 1.076 199 L CA 1.651 56.309 54.840 -0.305 0.000 0.761 199 L CB -1.082 40.838 42.059 -0.233 0.000 0.921 199 L HN 0.228 nan 8.230 nan 0.000 0.444 200 R N -0.169 120.053 120.500 -0.463 0.000 2.091 200 R HA -0.164 4.247 4.340 0.118 0.000 0.238 200 R C 1.456 177.653 176.300 -0.172 0.000 1.136 200 R CA 1.772 57.676 56.100 -0.326 0.000 0.959 200 R CB -0.376 29.606 30.300 -0.529 0.000 0.856 200 R HN 0.466 nan 8.270 nan 0.000 0.437 201 D N -1.284 119.012 120.400 -0.173 0.000 2.348 201 D HA 0.007 4.718 4.640 0.118 0.000 0.216 201 D C 1.101 177.369 176.300 -0.053 0.000 0.970 201 D CA 1.148 55.108 54.000 -0.066 0.000 0.889 201 D CB 0.115 40.931 40.800 0.025 0.000 0.912 201 D HN 0.521 nan 8.370 nan 0.000 0.524 202 G N 0.169 108.914 108.800 -0.092 0.000 2.143 202 G HA2 -0.317 3.714 3.960 0.118 0.000 0.249 202 G HA3 -0.317 3.714 3.960 0.118 0.000 0.249 202 G C 1.219 176.090 174.900 -0.049 0.000 0.981 202 G CA 0.631 45.693 45.100 -0.064 0.000 0.665 202 G HN 0.503 nan 8.290 nan 0.000 0.528 203 A N -0.445 122.340 122.820 -0.060 0.000 1.929 203 A HA 0.569 4.960 4.320 0.118 0.000 0.216 203 A C 1.705 179.260 177.584 -0.048 0.000 1.176 203 A CA 2.212 54.242 52.037 -0.011 0.000 0.628 203 A CB -0.113 18.928 19.000 0.069 0.000 0.816 203 A HN 1.895 nan 8.150 nan 0.000 0.444 204 G N -2.047 106.685 108.800 -0.114 0.000 2.600 204 G HA2 0.468 4.499 3.960 0.118 0.000 0.303 204 G HA3 0.468 4.499 3.960 0.118 0.000 0.303 204 G C -0.597 174.238 174.900 -0.108 0.000 1.253 204 G CA -0.113 44.916 45.100 -0.119 0.000 0.974 204 G HN 0.011 nan 8.290 nan 0.000 0.483 205 D N -1.163 119.173 120.400 -0.107 0.000 2.366 205 D HA 0.102 4.813 4.640 0.118 0.000 0.205 205 D C 0.380 176.682 176.300 0.005 0.000 1.022 205 D CA 0.627 54.606 54.000 -0.034 0.000 0.868 205 D CB 1.560 42.297 40.800 -0.106 0.000 0.953 205 D HN 0.151 nan 8.370 nan 0.000 0.514 206 V N -0.140 119.678 119.914 -0.159 0.000 3.048 206 V HA 0.676 4.867 4.120 0.118 0.000 0.303 206 V C -1.891 173.895 176.094 -0.514 0.000 1.214 206 V CA -0.783 61.349 62.300 -0.280 0.000 0.984 206 V CB 2.192 33.826 31.823 -0.314 0.000 1.054 206 V HN 0.028 nan 8.190 nan 0.000 0.430 207 A N 5.117 127.618 122.820 -0.532 0.000 2.374 207 A HA 0.871 5.261 4.320 0.118 0.000 0.305 207 A C -1.438 175.822 177.584 -0.539 0.000 1.053 207 A CA -0.355 51.396 52.037 -0.478 0.000 0.726 207 A CB 1.104 19.991 19.000 -0.189 0.000 1.229 207 A HN 0.749 nan 8.150 nan 0.000 0.431 208 F N 3.771 123.646 119.950 -0.124 0.000 2.303 208 F HA 0.522 5.122 4.527 0.122 0.000 0.368 208 F C 0.642 176.471 175.800 0.047 0.000 1.105 208 F CA -0.402 57.566 58.000 -0.053 0.000 1.153 208 F CB 0.326 39.252 39.000 -0.124 0.000 1.362 208 F HN 0.605 nan 8.300 nan 0.000 0.511 209 I N 0.289 120.982 120.570 0.205 0.000 3.767 209 I HA 0.754 4.995 4.170 0.118 0.000 0.276 209 I C -1.105 175.120 176.117 0.180 0.000 1.128 209 I CA -1.593 59.855 61.300 0.248 0.000 1.212 209 I CB 1.462 39.548 38.000 0.143 0.000 1.369 209 I HN 0.143 nan 8.210 nan 0.000 0.459 210 L N -0.156 121.057 121.223 -0.017 0.000 2.335 210 L HA 0.579 4.990 4.340 0.118 0.000 0.268 210 L C 1.288 178.040 176.870 -0.197 0.000 1.016 210 L CA -0.289 54.479 54.840 -0.119 0.000 0.805 210 L CB -0.039 41.762 42.059 -0.431 0.000 1.311 210 L HN 0.760 nan 8.230 nan 0.000 0.456 211 E N 0.599 120.678 120.200 -0.202 0.000 2.153 211 E HA -0.186 4.235 4.350 0.118 0.000 0.194 211 E C 1.314 177.704 176.600 -0.350 0.000 0.988 211 E CA 1.895 58.086 56.400 -0.347 0.000 0.811 211 E CB -0.577 28.658 29.700 -0.775 0.000 0.746 211 E HN 0.846 nan 8.360 nan 0.000 0.466 212 S N -0.238 115.243 115.700 -0.366 0.000 2.528 212 S HA 0.034 4.575 4.470 0.118 0.000 0.219 212 S C 1.831 176.271 174.600 -0.266 0.000 0.985 212 S CA 0.593 58.646 58.200 -0.245 0.000 0.914 212 S CB -0.252 62.756 63.200 -0.320 0.000 0.776 212 S HN 0.211 nan 8.310 nan 0.000 0.526 213 T N 3.184 117.498 114.554 -0.400 0.000 2.635 213 T HA -0.117 4.303 4.350 0.118 0.000 0.267 213 T C 1.888 176.147 174.700 -0.734 0.000 1.040 213 T CA 1.800 63.601 62.100 -0.500 0.000 1.156 213 T CB -0.782 67.797 68.868 -0.482 0.000 0.863 213 T HN 0.312 nan 8.240 nan 0.000 0.430 214 V N 0.864 120.215 119.914 -0.937 0.000 2.282 214 V HA -0.180 4.010 4.120 0.118 0.000 0.249 214 V C 2.201 177.863 176.094 -0.719 0.000 1.057 214 V CA 1.778 63.378 62.300 -1.168 0.000 1.032 214 V CB -0.940 30.264 31.823 -1.031 0.000 0.645 214 V HN 0.385 nan 8.190 nan 0.000 0.447 215 F N 0.566 120.300 119.950 -0.361 0.000 2.234 215 F HA -0.095 4.502 4.527 0.116 0.000 0.299 215 F C 2.432 178.107 175.800 -0.208 0.000 1.087 215 F CA 1.539 59.403 58.000 -0.227 0.000 1.340 215 F CB -0.449 38.437 39.000 -0.189 0.000 1.031 215 F HN 0.251 nan 8.300 nan 0.000 0.500 216 E N -0.531 119.617 120.200 -0.087 0.000 2.190 216 E HA -0.099 4.322 4.350 0.118 0.000 0.191 216 E C 1.138 177.672 176.600 -0.109 0.000 0.978 216 E CA 0.950 57.289 56.400 -0.101 0.000 0.839 216 E CB -0.116 29.499 29.700 -0.141 0.000 0.787 216 E HN 0.287 nan 8.360 nan 0.000 0.473 217 D N 0.389 120.681 120.400 -0.181 0.000 2.323 217 D HA 0.052 4.763 4.640 0.118 0.000 0.209 217 D C 0.071 176.374 176.300 0.006 0.000 0.973 217 D CA 0.458 54.410 54.000 -0.080 0.000 0.874 217 D CB 0.304 41.066 40.800 -0.063 0.000 0.930 217 D HN 0.041 nan 8.370 nan 0.000 0.521 218 L N 1.369 122.571 121.223 -0.035 0.000 2.255 218 L HA 0.175 4.586 4.340 0.118 0.000 0.289 218 L C 1.417 178.301 176.870 0.022 0.000 1.046 218 L CA -0.342 54.514 54.840 0.028 0.000 0.816 218 L CB 1.442 43.511 42.059 0.017 0.000 1.197 218 L HN -0.073 nan 8.230 nan 0.000 0.427 219 S N 0.002 115.721 115.700 0.032 0.000 2.481 219 S HA -0.069 4.471 4.470 0.118 0.000 0.231 219 S C 0.515 175.131 174.600 0.027 0.000 0.996 219 S CA 0.170 58.385 58.200 0.024 0.000 0.942 219 S CB -0.042 63.172 63.200 0.023 0.000 0.768 219 S HN 0.642 nan 8.310 nan 0.000 0.520 220 D N 1.242 121.664 120.400 0.036 0.000 2.453 220 D HA 0.257 4.968 4.640 0.118 0.000 0.238 220 D C 0.480 176.806 176.300 0.044 0.000 1.088 220 D CA -0.402 53.620 54.000 0.036 0.000 0.854 220 D CB 1.370 42.192 40.800 0.036 0.000 1.076 220 D HN 0.213 nan 8.370 nan 0.000 0.533 221 E N 2.070 122.296 120.200 0.044 0.000 2.267 221 E HA -0.185 4.236 4.350 0.118 0.000 0.197 221 E C 1.567 178.200 176.600 0.055 0.000 0.998 221 E CA 0.830 57.265 56.400 0.057 0.000 0.830 221 E CB 0.176 29.915 29.700 0.065 0.000 0.751 221 E HN 0.539 nan 8.360 nan 0.000 0.491 222 A N 1.400 124.247 122.820 0.045 0.000 2.067 222 A HA -0.207 4.184 4.320 0.118 0.000 0.219 222 A C 1.969 179.582 177.584 0.048 0.000 1.158 222 A CA 1.163 53.224 52.037 0.040 0.000 0.661 222 A CB -0.283 18.734 19.000 0.028 0.000 0.801 222 A HN 0.213 nan 8.150 nan 0.000 0.452 223 E N -0.261 119.979 120.200 0.067 0.000 2.427 223 E HA -0.086 4.335 4.350 0.118 0.000 0.196 223 E C 1.916 178.619 176.600 0.171 0.000 1.028 223 E CA 0.180 56.644 56.400 0.106 0.000 0.864 223 E CB -0.042 29.736 29.700 0.131 0.000 0.813 223 E HN 0.605 nan 8.360 nan 0.000 0.514 224 R N 0.476 121.044 120.500 0.113 0.000 2.152 224 R HA -0.104 4.306 4.340 0.118 0.000 0.232 224 R C 1.223 177.589 176.300 0.111 0.000 1.117 224 R CA 1.280 57.436 56.100 0.093 0.000 0.981 224 R CB -0.037 30.254 30.300 -0.015 0.000 0.870 224 R HN 0.162 nan 8.270 nan 0.000 0.451 225 D N 0.739 121.176 120.400 0.061 0.000 2.351 225 D HA -0.118 4.593 4.640 0.118 0.000 0.216 225 D C 0.964 177.243 176.300 -0.036 0.000 0.968 225 D CA 0.976 54.986 54.000 0.017 0.000 0.899 225 D CB -0.002 40.801 40.800 0.005 0.000 0.907 225 D HN 0.387 nan 8.370 nan 0.000 0.514 226 E N -1.044 119.113 120.200 -0.071 0.000 2.478 226 E HA 0.006 4.427 4.350 0.118 0.000 0.194 226 E C -0.259 175.993 176.600 -0.580 0.000 1.045 226 E CA 0.151 56.358 56.400 -0.321 0.000 0.868 226 E CB 0.354 29.800 29.700 -0.423 0.000 0.885 226 E HN 0.327 nan 8.360 nan 0.000 0.505 227 Y N 0.436 120.710 120.300 -0.043 0.000 2.562 227 Y HA 0.323 4.944 4.550 0.118 0.000 0.343 227 Y C 0.299 176.159 175.900 -0.066 0.000 1.025 227 Y CA -1.091 56.981 58.100 -0.048 0.000 1.082 227 Y CB 1.591 40.035 38.460 -0.025 0.000 1.264 227 Y HN -0.118 nan 8.280 nan 0.000 0.478 228 E N 0.680 120.936 120.200 0.092 0.000 2.456 228 E HA 0.718 5.138 4.350 0.118 0.000 0.278 228 E C -2.036 174.581 176.600 0.028 0.000 1.034 228 E CA -1.064 55.354 56.400 0.029 0.000 0.846 228 E CB 1.928 31.613 29.700 -0.024 0.000 1.460 228 E HN 0.486 nan 8.360 nan 0.000 0.463 229 L N 0.403 121.637 121.223 0.018 0.000 2.319 229 L HA 0.535 4.946 4.340 0.118 0.000 0.267 229 L C -0.516 176.359 176.870 0.009 0.000 1.011 229 L CA -1.295 53.562 54.840 0.028 0.000 0.818 229 L CB 1.454 43.553 42.059 0.067 0.000 1.316 229 L HN 0.404 nan 8.230 nan 0.000 0.432 230 L N 1.323 122.564 121.223 0.029 0.000 2.265 230 L HA 0.411 4.821 4.340 0.118 0.000 0.289 230 L C -0.710 176.194 176.870 0.056 0.000 1.033 230 L CA -0.490 54.369 54.840 0.030 0.000 0.814 230 L CB 1.369 43.469 42.059 0.067 0.000 1.203 230 L HN 0.650 nan 8.230 nan 0.000 0.423 231 c N 3.714 122.335 118.600 0.034 0.000 2.405 231 c HA 0.288 4.929 4.570 0.118 0.000 0.365 231 c C -0.648 173.462 174.090 0.033 0.000 1.233 231 c CA -1.128 55.220 56.329 0.031 0.000 2.230 231 c CB 0.910 43.427 42.510 0.012 0.000 2.443 231 c HN 0.609 nan 8.230 nan 0.000 0.556 232 P HA -0.068 nan 4.420 nan 0.000 0.239 232 P C 0.387 177.712 177.300 0.042 0.000 1.184 232 P CA 1.379 64.502 63.100 0.038 0.000 0.760 232 P CB -0.046 31.669 31.700 0.026 0.000 0.884 233 D N -1.389 119.027 120.400 0.027 0.000 2.402 233 D HA -0.011 4.699 4.640 0.118 0.000 0.216 233 D C 0.071 176.389 176.300 0.031 0.000 1.128 233 D CA -0.658 53.359 54.000 0.028 0.000 0.833 233 D CB -0.914 39.894 40.800 0.012 0.000 0.971 233 D HN -0.140 nan 8.370 nan 0.000 0.503 234 N N 0.484 119.205 118.700 0.034 0.000 2.780 234 N HA -0.132 4.679 4.740 0.118 0.000 0.248 234 N C -0.582 174.935 175.510 0.012 0.000 1.102 234 N CA 1.444 54.511 53.050 0.029 0.000 0.697 234 N CB -1.964 36.548 38.487 0.042 0.000 1.028 234 N HN 0.683 nan 8.380 nan 0.000 0.554 235 T N -3.060 111.496 114.554 0.003 0.000 2.887 235 T HA 0.748 5.169 4.350 0.118 0.000 0.292 235 T C -0.104 174.582 174.700 -0.022 0.000 1.087 235 T CA -0.963 61.129 62.100 -0.012 0.000 1.009 235 T CB 2.585 71.447 68.868 -0.009 0.000 1.203 235 T HN 0.162 nan 8.240 nan 0.000 0.518 236 R N 0.574 121.051 120.500 -0.038 0.000 2.494 236 R HA 0.690 5.101 4.340 0.118 0.000 0.305 236 R C -0.624 175.657 176.300 -0.031 0.000 0.959 236 R CA -0.886 55.186 56.100 -0.047 0.000 0.864 236 R CB 1.988 32.232 30.300 -0.093 0.000 1.159 236 R HN 0.578 nan 8.270 nan 0.000 0.446 237 K N 2.319 122.710 120.400 -0.015 0.000 2.444 237 K HA 0.462 4.853 4.320 0.118 0.000 0.252 237 K C -2.680 173.926 176.600 0.010 0.000 0.993 237 K CA -2.260 54.024 56.287 -0.005 0.000 0.847 237 K CB 2.020 34.520 32.500 -0.001 0.000 1.340 237 K HN 0.229 nan 8.250 nan 0.000 0.446 238 P HA -0.128 nan 4.420 nan 0.000 0.269 238 P C 0.907 178.252 177.300 0.075 0.000 1.211 238 P CA -0.147 62.975 63.100 0.038 0.000 0.781 238 P CB 0.424 32.149 31.700 0.040 0.000 0.877 239 V N -0.642 119.320 119.914 0.079 0.000 2.759 239 V HA -0.204 3.986 4.120 0.118 0.000 0.256 239 V C 1.112 177.424 176.094 0.364 0.000 1.080 239 V CA 2.168 64.528 62.300 0.100 0.000 1.101 239 V CB -1.648 30.077 31.823 -0.164 0.000 0.698 239 V HN 0.513 nan 8.190 nan 0.000 0.477 240 D N 0.892 121.524 120.400 0.386 0.000 2.349 240 D HA 0.158 4.869 4.640 0.118 0.000 0.224 240 D C 1.421 177.741 176.300 0.034 0.000 1.029 240 D CA 0.961 55.215 54.000 0.424 0.000 0.879 240 D CB -0.272 40.708 40.800 0.300 0.000 0.906 240 D HN 0.559 nan 8.370 nan 0.000 0.528 241 K N 0.744 121.148 120.400 0.006 0.000 2.570 241 K HA 0.287 4.678 4.320 0.118 0.000 0.210 241 K C 0.929 177.417 176.600 -0.186 0.000 1.048 241 K CA -0.091 56.094 56.287 -0.169 0.000 1.167 241 K CB -1.776 30.683 32.500 -0.067 0.000 0.892 241 K HN 0.411 nan 8.250 nan 0.000 0.480 242 F N 0.254 120.190 119.950 -0.024 0.000 2.202 242 F HA -0.061 4.533 4.527 0.112 0.000 0.301 242 F C 1.757 177.503 175.800 -0.092 0.000 1.082 242 F CA 1.186 59.154 58.000 -0.053 0.000 1.313 242 F CB -0.229 38.705 39.000 -0.111 0.000 1.024 242 F HN 0.106 nan 8.300 nan 0.000 0.495 243 K N 0.319 120.286 120.400 -0.722 0.000 2.152 243 K HA -0.137 4.253 4.320 0.118 0.000 0.206 243 K C 0.984 177.605 176.600 0.035 0.000 1.048 243 K CA 1.620 57.671 56.287 -0.393 0.000 0.933 243 K CB -0.331 31.878 32.500 -0.485 0.000 0.721 243 K HN 0.385 nan 8.250 nan 0.000 0.447 244 D N -0.901 119.469 120.400 -0.049 0.000 2.349 244 D HA 0.015 4.726 4.640 0.118 0.000 0.214 244 D C -0.194 176.107 176.300 0.003 0.000 1.063 244 D CA 0.317 54.312 54.000 -0.007 0.000 0.847 244 D CB 0.466 41.236 40.800 -0.050 0.000 0.933 244 D HN 0.060 nan 8.370 nan 0.000 0.513 245 c N 2.962 121.604 118.600 0.069 0.000 3.452 245 c HA 0.246 4.887 4.570 0.118 0.000 0.251 245 c C -0.875 173.319 174.090 0.173 0.000 1.160 245 c CA -0.498 55.868 56.329 0.061 0.000 1.328 245 c CB -0.892 41.650 42.510 0.054 0.000 1.819 245 c HN 0.393 nan 8.230 nan 0.000 0.543 246 H N 1.864 121.014 119.070 0.134 0.000 2.985 246 H HA 0.431 5.049 4.556 0.104 0.000 0.360 246 H C -0.250 175.176 175.328 0.164 0.000 1.221 246 H CA -0.895 55.260 56.048 0.179 0.000 1.121 246 H CB 0.889 30.816 29.762 0.274 0.000 1.854 246 H HN 0.326 nan 8.280 nan 0.000 0.551 247 L N 0.224 121.586 121.223 0.230 0.000 2.375 247 L HA 0.455 4.866 4.340 0.118 0.000 0.215 247 L C 0.802 177.753 176.870 0.134 0.000 1.108 247 L CA 0.857 55.755 54.840 0.097 0.000 0.830 247 L CB 0.071 42.145 42.059 0.024 0.000 0.959 247 L HN 0.776 nan 8.230 nan 0.000 0.457 248 A N 0.053 123.063 122.820 0.317 0.000 2.569 248 A HA 0.543 4.934 4.320 0.118 0.000 0.292 248 A C -1.301 176.270 177.584 -0.021 0.000 1.032 248 A CA -0.647 51.488 52.037 0.164 0.000 0.669 248 A CB 1.164 20.152 19.000 -0.020 0.000 1.290 248 A HN 0.051 nan 8.150 nan 0.000 0.422 249 R N 0.777 120.910 120.500 -0.612 0.000 2.360 249 R HA 0.651 5.062 4.340 0.118 0.000 0.318 249 R C -0.939 174.932 176.300 -0.715 0.000 0.950 249 R CA -0.300 55.350 56.100 -0.750 0.000 0.837 249 R CB 1.393 31.226 30.300 -0.778 0.000 1.165 249 R HN 1.355 nan 8.270 nan 0.000 0.458 250 V N 1.572 121.113 119.914 -0.621 0.000 2.960 250 V HA 0.739 4.929 4.120 0.118 0.000 0.315 250 V C -2.609 173.225 176.094 -0.432 0.000 1.087 250 V CA -2.682 59.318 62.300 -0.500 0.000 0.982 250 V CB 1.899 33.449 31.823 -0.455 0.000 1.039 250 V HN 0.668 nan 8.190 nan 0.000 0.437 251 P HA 0.183 nan 4.420 nan 0.000 0.271 251 P C 0.139 177.537 177.300 0.163 0.000 1.218 251 P CA 0.263 63.288 63.100 -0.125 0.000 0.780 251 P CB 0.944 32.393 31.700 -0.418 0.000 0.901 252 S N 2.193 118.114 115.700 0.369 0.000 2.580 252 S HA 0.055 4.595 4.470 0.118 0.000 0.266 252 S C 0.440 175.496 174.600 0.759 0.000 1.354 252 S CA -0.295 58.317 58.200 0.687 0.000 1.008 252 S CB -0.470 62.921 63.200 0.318 0.000 0.898 252 S HN 0.468 nan 8.310 nan 0.000 0.555 253 H N 0.262 119.713 119.070 0.636 0.000 2.913 253 H HA 0.438 5.062 4.556 0.114 0.000 0.365 253 H C 0.426 176.015 175.328 0.436 0.000 1.155 253 H CA 0.231 56.587 56.048 0.512 0.000 1.417 253 H CB 0.402 30.447 29.762 0.470 0.000 1.386 253 H HN 0.900 nan 8.280 nan 0.000 0.614 254 A N 1.798 124.894 122.820 0.461 0.000 2.572 254 A HA 0.414 4.805 4.320 0.118 0.000 0.295 254 A C -0.928 176.806 177.584 0.250 0.000 1.072 254 A CA -0.721 51.499 52.037 0.306 0.000 0.691 254 A CB 1.204 20.209 19.000 0.009 0.000 1.291 254 A HN 0.423 nan 8.150 nan 0.000 0.404 255 V N 1.752 121.826 119.914 0.266 0.000 2.530 255 V HA 0.447 4.637 4.120 0.118 0.000 0.282 255 V C 0.517 176.637 176.094 0.043 0.000 1.048 255 V CA 0.002 62.420 62.300 0.196 0.000 0.997 255 V CB 0.818 32.813 31.823 0.287 0.000 0.987 255 V HN 1.102 nan 8.190 nan 0.000 0.477 256 V N 2.217 122.110 119.914 -0.034 0.000 2.919 256 V HA 1.091 5.282 4.120 0.118 0.000 0.316 256 V C -0.100 175.933 176.094 -0.102 0.000 1.077 256 V CA -0.409 61.855 62.300 -0.058 0.000 0.977 256 V CB 1.628 33.425 31.823 -0.044 0.000 1.039 256 V HN 1.198 nan 8.190 nan 0.000 0.441 257 A N 2.425 125.203 122.820 -0.071 0.000 2.588 257 A HA 0.805 5.195 4.320 0.118 0.000 0.290 257 A C -0.412 177.147 177.584 -0.041 0.000 1.136 257 A CA -1.253 50.739 52.037 -0.075 0.000 0.681 257 A CB 1.264 20.230 19.000 -0.057 0.000 1.282 257 A HN 0.921 nan 8.150 nan 0.000 0.421 258 R N 0.500 120.979 120.500 -0.035 0.000 2.623 258 R HA 0.225 4.636 4.340 0.118 0.000 0.271 258 R C 1.115 177.412 176.300 -0.005 0.000 1.043 258 R CA 0.621 56.713 56.100 -0.013 0.000 1.083 258 R CB 0.413 30.707 30.300 -0.011 0.000 0.974 258 R HN 0.797 nan 8.270 nan 0.000 0.436 259 S N 0.244 115.946 115.700 0.004 0.000 2.562 259 S HA 0.044 4.585 4.470 0.118 0.000 0.221 259 S C 0.605 175.208 174.600 0.006 0.000 0.975 259 S CA -0.230 57.974 58.200 0.006 0.000 0.918 259 S CB 0.380 63.586 63.200 0.011 0.000 0.772 259 S HN 0.258 nan 8.310 nan 0.000 0.531 260 V N 2.874 122.791 119.914 0.004 0.000 2.525 260 V HA 0.409 4.600 4.120 0.118 0.000 0.299 260 V C -0.615 175.480 176.094 0.002 0.000 1.034 260 V CA -0.968 61.334 62.300 0.004 0.000 0.863 260 V CB 1.230 33.055 31.823 0.004 0.000 0.999 260 V HN 0.382 nan 8.190 nan 0.000 0.423 261 N N 3.580 122.282 118.700 0.003 0.000 2.738 261 N HA -0.161 4.649 4.740 0.118 0.000 0.249 261 N C 1.168 176.677 175.510 -0.002 0.000 1.047 261 N CA 0.998 54.050 53.050 0.002 0.000 0.707 261 N CB -0.530 37.958 38.487 0.001 0.000 0.937 261 N HN 1.031 nan 8.380 nan 0.000 0.545 262 G N -0.290 108.509 108.800 -0.001 0.000 3.042 262 G HA2 -0.007 4.024 3.960 0.118 0.000 0.212 262 G HA3 -0.007 4.024 3.960 0.118 0.000 0.212 262 G C 0.651 175.549 174.900 -0.003 0.000 1.166 262 G CA 0.352 45.447 45.100 -0.008 0.000 0.767 262 G HN 0.413 nan 8.290 nan 0.000 0.546 263 K N 0.001 120.406 120.400 0.010 0.000 3.125 263 K HA -0.210 4.181 4.320 0.118 0.000 0.268 263 K C 1.107 177.734 176.600 0.045 0.000 1.078 263 K CA 0.752 57.052 56.287 0.022 0.000 0.775 263 K CB -1.216 31.291 32.500 0.011 0.000 1.253 263 K HN 0.516 nan 8.250 nan 0.000 0.486 264 E N 0.763 120.993 120.200 0.050 0.000 2.058 264 E HA -0.228 4.193 4.350 0.118 0.000 0.194 264 E C 1.254 177.936 176.600 0.137 0.000 0.997 264 E CA 1.667 58.116 56.400 0.082 0.000 0.801 264 E CB -0.021 29.714 29.700 0.058 0.000 0.746 264 E HN 0.351 nan 8.360 nan 0.000 0.450 265 D N 0.430 120.898 120.400 0.113 0.000 2.104 265 D HA -0.155 4.556 4.640 0.118 0.000 0.194 265 D C 1.879 178.279 176.300 0.166 0.000 0.994 265 D CA 1.497 55.586 54.000 0.147 0.000 0.830 265 D CB -0.299 40.560 40.800 0.097 0.000 0.959 265 D HN 0.185 nan 8.370 nan 0.000 0.452 266 A N 0.439 123.324 122.820 0.110 0.000 1.898 266 A HA -0.109 4.282 4.320 0.118 0.000 0.216 266 A C 2.409 180.053 177.584 0.100 0.000 1.181 266 A CA 0.825 52.914 52.037 0.086 0.000 0.620 266 A CB -0.669 18.362 19.000 0.052 0.000 0.819 266 A HN 0.201 nan 8.150 nan 0.000 0.442 267 I N -1.554 119.091 120.570 0.124 0.000 2.179 267 I HA -0.284 3.956 4.170 0.118 0.000 0.242 267 I C 2.547 178.760 176.117 0.160 0.000 1.088 267 I CA 1.491 62.885 61.300 0.157 0.000 1.357 267 I CB -0.338 37.748 38.000 0.142 0.000 1.051 267 I HN 0.739 nan 8.210 nan 0.000 0.409 268 W N 2.090 123.425 121.300 0.059 0.000 2.363 268 W HA -0.208 4.523 4.660 0.118 0.000 0.296 268 W C 2.250 178.804 176.519 0.058 0.000 1.212 268 W CA 1.312 58.686 57.345 0.048 0.000 1.260 268 W CB -0.370 29.118 29.460 0.047 0.000 1.131 268 W HN 0.215 nan 8.180 nan 0.000 0.530 269 N N 1.363 120.044 118.700 -0.031 0.000 2.244 269 N HA -0.186 4.625 4.740 0.118 0.000 0.183 269 N C 1.872 177.304 175.510 -0.130 0.000 1.016 269 N CA 1.509 54.508 53.050 -0.085 0.000 0.866 269 N CB -0.453 38.062 38.487 0.047 0.000 0.980 269 N HN 0.218 nan 8.380 nan 0.000 0.430 270 L N 1.382 122.564 121.223 -0.068 0.000 2.005 270 L HA -0.035 4.376 4.340 0.118 0.000 0.207 270 L C 2.152 179.000 176.870 -0.036 0.000 1.072 270 L CA 1.393 56.224 54.840 -0.013 0.000 0.744 270 L CB -0.835 41.254 42.059 0.050 0.000 0.895 270 L HN 0.098 nan 8.230 nan 0.000 0.433 271 L N -0.569 120.539 121.223 -0.191 0.000 2.046 271 L HA -0.203 4.208 4.340 0.118 0.000 0.208 271 L C 2.846 179.491 176.870 -0.375 0.000 1.077 271 L CA 1.626 56.222 54.840 -0.406 0.000 0.747 271 L CB -0.585 40.970 42.059 -0.840 0.000 0.896 271 L HN 0.357 nan 8.230 nan 0.000 0.432 272 R N -0.300 119.826 120.500 -0.623 0.000 2.073 272 R HA -0.184 4.227 4.340 0.118 0.000 0.234 272 R C 2.417 178.626 176.300 -0.151 0.000 1.134 272 R CA 1.409 57.233 56.100 -0.459 0.000 0.952 272 R CB -0.023 29.957 30.300 -0.533 0.000 0.850 272 R HN 0.330 nan 8.270 nan 0.000 0.433 273 Q N -0.194 119.545 119.800 -0.102 0.000 2.119 273 Q HA -0.062 4.348 4.340 0.118 0.000 0.201 273 Q C 2.033 178.069 176.000 0.059 0.000 0.972 273 Q CA 1.539 57.336 55.803 -0.010 0.000 0.847 273 Q CB -0.179 28.567 28.738 0.013 0.000 0.903 273 Q HN 0.450 nan 8.270 nan 0.000 0.433 274 A N 0.867 123.765 122.820 0.130 0.000 1.969 274 A HA -0.221 4.169 4.320 0.118 0.000 0.218 274 A C 2.065 179.715 177.584 0.110 0.000 1.169 274 A CA 1.598 53.802 52.037 0.277 0.000 0.635 274 A CB -0.486 18.734 19.000 0.366 0.000 0.810 274 A HN 0.412 nan 8.150 nan 0.000 0.445 275 Q N -0.568 119.264 119.800 0.053 0.000 2.079 275 Q HA -0.194 4.216 4.340 0.118 0.000 0.200 275 Q C 1.656 177.656 176.000 0.000 0.000 0.974 275 Q CA 1.547 57.377 55.803 0.045 0.000 0.840 275 Q CB -0.094 28.723 28.738 0.132 0.000 0.898 275 Q HN 0.612 nan 8.270 nan 0.000 0.430 276 E N 0.806 120.994 120.200 -0.020 0.000 2.106 276 E HA -0.149 4.272 4.350 0.118 0.000 0.192 276 E C 1.698 178.219 176.600 -0.132 0.000 0.984 276 E CA 1.213 57.581 56.400 -0.053 0.000 0.806 276 E CB -0.011 29.663 29.700 -0.042 0.000 0.750 276 E HN 0.429 nan 8.360 nan 0.000 0.458 277 K N -0.735 119.534 120.400 -0.219 0.000 2.242 277 K HA 0.116 4.507 4.320 0.118 0.000 0.200 277 K C 0.908 177.020 176.600 -0.815 0.000 1.050 277 K CA 0.464 56.423 56.287 -0.547 0.000 0.981 277 K CB 0.261 32.321 32.500 -0.734 0.000 0.795 277 K HN 0.042 nan 8.250 nan 0.000 0.477 278 F N 0.324 120.272 119.950 -0.004 0.000 2.735 278 F HA 0.287 4.885 4.527 0.117 0.000 0.308 278 F C 1.146 176.829 175.800 -0.196 0.000 1.112 278 F CA -0.876 57.092 58.000 -0.054 0.000 1.235 278 F CB 0.397 39.440 39.000 0.072 0.000 1.027 278 F HN -0.083 nan 8.300 nan 0.000 0.528 279 G N -0.027 108.749 108.800 -0.040 0.000 2.485 279 G HA2 0.112 4.143 3.960 0.118 0.000 0.260 279 G HA3 0.112 4.143 3.960 0.118 0.000 0.260 279 G C -0.004 174.935 174.900 0.065 0.000 1.459 279 G CA -0.568 44.547 45.100 0.024 0.000 1.060 279 G HN -0.165 nan 8.290 nan 0.000 0.546 280 K N 1.482 121.950 120.400 0.114 0.000 2.430 280 K HA 0.044 4.434 4.320 0.118 0.000 0.280 280 K C -0.059 176.536 176.600 -0.009 0.000 1.063 280 K CA 0.486 56.792 56.287 0.032 0.000 1.071 280 K CB 0.026 32.506 32.500 -0.034 0.000 0.899 280 K HN 0.569 nan 8.250 nan 0.000 0.473 281 D N 1.747 122.138 120.400 -0.014 0.000 2.870 281 D HA -0.196 4.515 4.640 0.118 0.000 0.228 281 D C 0.330 176.615 176.300 -0.026 0.000 1.147 281 D CA 1.062 55.050 54.000 -0.021 0.000 0.757 281 D CB -0.149 40.636 40.800 -0.025 0.000 1.091 281 D HN 0.395 nan 8.370 nan 0.000 0.429 282 K N 0.419 120.801 120.400 -0.031 0.000 4.047 282 K HA 0.243 4.634 4.320 0.118 0.000 0.172 282 K C 0.714 177.291 176.600 -0.039 0.000 1.146 282 K CA -0.066 56.186 56.287 -0.058 0.000 1.760 282 K CB -0.402 32.033 32.500 -0.107 0.000 2.442 282 K HN 0.027 nan 8.250 nan 0.000 0.539 283 S N 2.312 117.984 115.700 -0.047 0.000 2.549 283 S HA 0.073 4.614 4.470 0.118 0.000 0.286 283 S C -1.712 172.951 174.600 0.104 0.000 1.314 283 S CA -1.069 57.159 58.200 0.046 0.000 1.062 283 S CB 0.315 63.603 63.200 0.146 0.000 0.865 283 S HN 0.239 nan 8.310 nan 0.000 0.498 284 P HA 0.101 nan 4.420 nan 0.000 0.239 284 P C 0.641 178.006 177.300 0.108 0.000 1.188 284 P CA 0.258 63.401 63.100 0.072 0.000 0.794 284 P CB 0.236 31.966 31.700 0.049 0.000 0.937 285 K N -0.586 119.917 120.400 0.173 0.000 2.155 285 K HA 0.076 4.466 4.320 0.118 0.000 0.203 285 K C 0.605 177.369 176.600 0.274 0.000 1.052 285 K CA 0.589 56.996 56.287 0.199 0.000 0.948 285 K CB -0.249 32.382 32.500 0.218 0.000 0.728 285 K HN 0.243 nan 8.250 nan 0.000 0.448 286 F N 0.645 120.675 119.950 0.133 0.000 2.615 286 F HA 0.257 4.854 4.527 0.118 0.000 0.312 286 F C -1.714 174.137 175.800 0.084 0.000 1.119 286 F CA -0.985 57.031 58.000 0.025 0.000 0.979 286 F CB 1.623 40.490 39.000 -0.221 0.000 1.266 286 F HN -0.282 nan 8.300 nan 0.000 0.444 287 Q N 5.290 124.533 119.800 -0.928 0.000 2.341 287 Q HA 0.388 4.799 4.340 0.118 0.000 0.268 287 Q C 0.380 175.651 176.000 -1.214 0.000 1.013 287 Q CA -0.543 54.825 55.803 -0.725 0.000 0.798 287 Q CB 1.911 30.435 28.738 -0.357 0.000 1.253 287 Q HN 0.819 nan 8.270 nan 0.000 0.457 288 L N 2.123 122.756 121.223 -0.984 0.000 2.131 288 L HA 0.075 4.486 4.340 0.118 0.000 0.210 288 L C -0.282 176.042 176.870 -0.910 0.000 1.092 288 L CA 1.617 55.816 54.840 -1.068 0.000 0.759 288 L CB 0.168 41.499 42.059 -1.213 0.000 0.903 288 L HN 0.570 nan 8.230 nan 0.000 0.435 289 F N 0.148 119.901 119.950 -0.327 0.000 2.318 289 F HA 0.675 5.273 4.527 0.119 0.000 0.356 289 F C 0.676 176.371 175.800 -0.175 0.000 1.109 289 F CA -0.535 57.345 58.000 -0.200 0.000 1.234 289 F CB 0.376 39.250 39.000 -0.210 0.000 1.545 289 F HN -0.032 nan 8.300 nan 0.000 0.534 290 G N 0.080 108.856 108.800 -0.039 0.000 2.442 290 G HA2 0.495 4.526 3.960 0.118 0.000 0.296 290 G HA3 0.495 4.526 3.960 0.118 0.000 0.296 290 G C -1.637 173.234 174.900 -0.047 0.000 1.564 290 G CA -0.833 44.236 45.100 -0.051 0.000 0.828 290 G HN 0.212 nan 8.290 nan 0.000 0.571 291 S N 1.028 116.724 115.700 -0.006 0.000 2.548 291 S HA 0.776 5.316 4.470 0.118 0.000 0.286 291 S C -2.603 172.010 174.600 0.023 0.000 1.098 291 S CA -0.876 57.336 58.200 0.020 0.000 0.930 291 S CB 2.242 65.471 63.200 0.047 0.000 1.070 291 S HN 0.583 nan 8.310 nan 0.000 0.480 292 P HA 0.078 nan 4.420 nan 0.000 0.269 292 P C -0.301 177.019 177.300 0.034 0.000 1.211 292 P CA -0.135 62.986 63.100 0.035 0.000 0.781 292 P CB 0.321 32.048 31.700 0.045 0.000 0.877 293 S N 1.066 116.784 115.700 0.029 0.000 2.673 293 S HA 0.208 4.748 4.470 0.118 0.000 0.308 293 S C 1.532 176.153 174.600 0.034 0.000 1.246 293 S CA 1.172 59.389 58.200 0.029 0.000 1.077 293 S CB -1.397 61.818 63.200 0.025 0.000 0.814 293 S HN 0.867 nan 8.310 nan 0.000 0.503 294 G N 3.895 112.719 108.800 0.040 0.000 2.253 294 G HA2 -0.198 3.833 3.960 0.118 0.000 0.251 294 G HA3 -0.198 3.833 3.960 0.118 0.000 0.251 294 G C -0.014 174.922 174.900 0.060 0.000 0.998 294 G CA 0.239 45.367 45.100 0.047 0.000 0.621 294 G HN 0.730 nan 8.290 nan 0.000 0.524 295 Q N 0.605 120.441 119.800 0.060 0.000 2.293 295 Q HA 0.507 4.918 4.340 0.118 0.000 0.251 295 Q C -0.157 175.897 176.000 0.090 0.000 0.930 295 Q CA 0.008 55.856 55.803 0.075 0.000 0.893 295 Q CB 1.268 30.045 28.738 0.065 0.000 1.215 295 Q HN 0.257 nan 8.270 nan 0.000 0.425 296 K N 2.366 122.844 120.400 0.130 0.000 2.307 296 K HA 0.152 4.543 4.320 0.118 0.000 0.263 296 K C -0.639 176.037 176.600 0.127 0.000 0.973 296 K CA -0.506 55.855 56.287 0.124 0.000 0.846 296 K CB 1.062 33.656 32.500 0.157 0.000 1.100 296 K HN 0.518 nan 8.250 nan 0.000 0.438 297 D N 1.870 122.327 120.400 0.096 0.000 2.720 297 D HA -0.208 4.502 4.640 0.118 0.000 0.229 297 D C -0.211 176.170 176.300 0.136 0.000 1.198 297 D CA 0.559 54.633 54.000 0.123 0.000 0.639 297 D CB -0.667 40.211 40.800 0.130 0.000 1.003 297 D HN 0.204 nan 8.370 nan 0.000 0.411 298 L N 0.575 121.862 121.223 0.107 0.000 2.562 298 L HA 0.016 4.426 4.340 0.118 0.000 0.271 298 L C 1.911 178.791 176.870 0.017 0.000 1.167 298 L CA 0.535 55.421 54.840 0.077 0.000 0.917 298 L CB -0.352 41.749 42.059 0.070 0.000 1.187 298 L HN 0.381 nan 8.230 nan 0.000 0.482 299 L N 1.306 122.495 121.223 -0.057 0.000 3.737 299 L HA -0.349 4.062 4.340 0.118 0.000 0.370 299 L C -0.192 176.277 176.870 -0.668 0.000 0.709 299 L CA 1.356 55.974 54.840 -0.372 0.000 2.983 299 L CB -1.167 40.545 42.059 -0.578 0.000 0.704 299 L HN 0.419 nan 8.230 nan 0.000 0.728 300 F N -1.047 119.008 119.950 0.175 0.000 2.626 300 F HA 0.512 5.108 4.527 0.116 0.000 0.311 300 F C 0.398 176.348 175.800 0.249 0.000 1.088 300 F CA -0.974 57.196 58.000 0.283 0.000 0.949 300 F CB 1.245 40.445 39.000 0.333 0.000 1.322 300 F HN -0.258 nan 8.300 nan 0.000 0.461 301 K N 1.274 121.942 120.400 0.448 0.000 2.489 301 K HA -0.009 4.382 4.320 0.118 0.000 0.278 301 K C 0.404 177.114 176.600 0.182 0.000 1.000 301 K CA 0.126 56.554 56.287 0.235 0.000 1.012 301 K CB 0.396 32.959 32.500 0.106 0.000 0.903 301 K HN 0.545 nan 8.250 nan 0.000 0.485 302 D N 0.802 121.260 120.400 0.097 0.000 2.263 302 D HA -0.119 4.591 4.640 0.118 0.000 0.208 302 D C 1.300 177.588 176.300 -0.021 0.000 0.971 302 D CA 1.320 55.356 54.000 0.061 0.000 0.867 302 D CB 0.165 40.979 40.800 0.023 0.000 0.929 302 D HN 0.548 nan 8.370 nan 0.000 0.492 303 S N -0.572 115.066 115.700 -0.104 0.000 2.556 303 S HA 0.351 4.891 4.470 0.118 0.000 0.216 303 S C 0.966 175.452 174.600 -0.189 0.000 0.970 303 S CA -0.399 57.689 58.200 -0.188 0.000 0.912 303 S CB 0.333 63.343 63.200 -0.316 0.000 0.790 303 S HN 0.175 nan 8.310 nan 0.000 0.504 304 A N 2.164 124.858 122.820 -0.209 0.000 2.445 304 A HA 0.605 4.996 4.320 0.118 0.000 0.242 304 A C 0.948 177.876 177.584 -1.094 0.000 1.075 304 A CA -0.308 51.440 52.037 -0.482 0.000 0.777 304 A CB -0.195 18.468 19.000 -0.563 0.000 1.013 304 A HN 0.867 nan 8.150 nan 0.000 0.493 305 I N -1.467 118.506 120.570 -0.995 0.000 4.240 305 I HA 0.603 4.843 4.170 0.118 0.000 0.331 305 I C 0.525 176.163 176.117 -0.798 0.000 1.381 305 I CA 0.268 61.062 61.300 -0.844 0.000 1.136 305 I CB 0.196 37.955 38.000 -0.401 0.000 1.137 305 I HN 0.816 nan 8.210 nan 0.000 0.411 306 G N 0.952 109.137 108.800 -1.024 0.000 2.323 306 G HA2 0.408 4.438 3.960 0.118 0.000 0.291 306 G HA3 0.408 4.438 3.960 0.118 0.000 0.291 306 G C -1.969 172.412 174.900 -0.865 0.000 1.278 306 G CA -0.656 44.028 45.100 -0.694 0.000 0.860 306 G HN 0.027 nan 8.290 nan 0.000 0.504 307 F N -0.099 119.873 119.950 0.036 0.000 2.603 307 F HA 0.828 5.424 4.527 0.115 0.000 0.317 307 F C 0.387 176.377 175.800 0.317 0.000 1.066 307 F CA -0.884 57.209 58.000 0.154 0.000 0.941 307 F CB 2.675 41.768 39.000 0.156 0.000 1.291 307 F HN 0.516 nan 8.300 nan 0.000 0.472 308 S N 1.763 117.784 115.700 0.535 0.000 2.647 308 S HA 0.462 5.003 4.470 0.118 0.000 0.300 308 S C -0.810 173.930 174.600 0.234 0.000 1.129 308 S CA -0.739 57.667 58.200 0.343 0.000 1.029 308 S CB 0.831 64.136 63.200 0.175 0.000 1.007 308 S HN 0.734 nan 8.310 nan 0.000 0.484 309 R N 3.443 123.817 120.500 -0.210 0.000 2.537 309 R HA 0.338 4.749 4.340 0.118 0.000 0.280 309 R C -0.775 175.428 176.300 -0.162 0.000 1.058 309 R CA -0.154 55.664 56.100 -0.470 0.000 1.057 309 R CB 0.392 29.917 30.300 -1.291 0.000 0.973 309 R HN 0.545 nan 8.270 nan 0.000 0.438 310 V N 8.024 127.904 119.914 -0.056 0.000 2.432 310 V HA 0.207 4.398 4.120 0.118 0.000 0.271 310 V C -1.603 174.473 176.094 -0.031 0.000 1.046 310 V CA -1.517 60.792 62.300 0.015 0.000 0.945 310 V CB 0.920 32.767 31.823 0.040 0.000 0.992 310 V HN 0.871 nan 8.190 nan 0.000 0.471 311 P HA 0.153 nan 4.420 nan 0.000 0.268 311 P C -2.631 174.664 177.300 -0.008 0.000 1.208 311 P CA -1.013 62.069 63.100 -0.029 0.000 0.777 311 P CB -0.168 31.526 31.700 -0.010 0.000 0.875 312 P HA 0.031 nan 4.420 nan 0.000 0.270 312 P C 0.253 177.560 177.300 0.012 0.000 1.221 312 P CA 0.268 63.366 63.100 -0.003 0.000 0.788 312 P CB 0.082 31.778 31.700 -0.007 0.000 0.904 313 R N -0.990 119.519 120.500 0.016 0.000 3.863 313 R HA -0.168 4.243 4.340 0.118 0.000 0.313 313 R C -0.497 175.825 176.300 0.036 0.000 1.202 313 R CA 0.654 56.768 56.100 0.023 0.000 0.852 313 R CB -2.783 27.529 30.300 0.019 0.000 1.292 313 R HN 0.453 nan 8.270 nan 0.000 0.519 314 I N 1.764 122.361 120.570 0.046 0.000 2.330 314 I HA 0.153 4.394 4.170 0.118 0.000 0.286 314 I C 0.666 176.830 176.117 0.079 0.000 1.025 314 I CA -0.885 60.460 61.300 0.075 0.000 1.197 314 I CB 1.021 39.084 38.000 0.104 0.000 1.358 314 I HN 0.093 nan 8.210 nan 0.000 0.467 315 D N 3.512 123.961 120.400 0.081 0.000 2.447 315 D HA 0.120 4.830 4.640 0.118 0.000 0.265 315 D C 1.316 177.691 176.300 0.124 0.000 1.250 315 D CA -0.470 53.578 54.000 0.079 0.000 1.046 315 D CB 0.454 41.293 40.800 0.065 0.000 1.095 315 D HN 0.429 nan 8.370 nan 0.000 0.555 316 S N -1.143 114.628 115.700 0.119 0.000 2.359 316 S HA -0.137 4.404 4.470 0.118 0.000 0.224 316 S C 2.223 176.960 174.600 0.228 0.000 1.035 316 S CA 0.974 59.282 58.200 0.179 0.000 1.018 316 S CB -1.659 61.629 63.200 0.147 0.000 0.876 316 S HN 0.703 nan 8.310 nan 0.000 0.448 317 G N 2.260 111.168 108.800 0.179 0.000 2.491 317 G HA2 -0.161 3.870 3.960 0.118 0.000 0.218 317 G HA3 -0.161 3.870 3.960 0.118 0.000 0.218 317 G C 1.474 176.457 174.900 0.139 0.000 1.180 317 G CA 1.174 46.372 45.100 0.163 0.000 0.774 317 G HN 0.490 nan 8.290 nan 0.000 0.562 318 L N -1.173 120.129 121.223 0.133 0.000 2.046 318 L HA -0.090 4.321 4.340 0.118 0.000 0.208 318 L C 2.604 179.556 176.870 0.137 0.000 1.077 318 L CA 1.416 56.324 54.840 0.114 0.000 0.747 318 L CB -0.481 41.641 42.059 0.105 0.000 0.896 318 L HN 0.321 nan 8.230 nan 0.000 0.432 319 Y N 0.316 120.658 120.300 0.071 0.000 2.145 319 Y HA -0.258 4.377 4.550 0.142 0.000 0.286 319 Y C 2.239 178.189 175.900 0.083 0.000 1.145 319 Y CA 1.482 59.630 58.100 0.080 0.000 1.148 319 Y CB -0.031 38.487 38.460 0.098 0.000 0.981 319 Y HN -0.013 nan 8.280 nan 0.000 0.507 320 L N 0.030 121.341 121.223 0.146 0.000 2.291 320 L HA 0.013 4.424 4.340 0.118 0.000 0.214 320 L C 2.641 179.504 176.870 -0.011 0.000 1.120 320 L CA 1.589 56.464 54.840 0.058 0.000 0.799 320 L CB -1.626 40.532 42.059 0.166 0.000 0.925 320 L HN 0.374 nan 8.230 nan 0.000 0.446 321 G N -1.805 107.002 108.800 0.010 0.000 2.527 321 G HA2 -0.270 3.761 3.960 0.118 0.000 0.219 321 G HA3 -0.270 3.761 3.960 0.118 0.000 0.219 321 G C 1.805 176.694 174.900 -0.018 0.000 1.117 321 G CA 1.038 46.139 45.100 0.002 0.000 0.759 321 G HN 0.425 nan 8.290 nan 0.000 0.556 322 S N -0.252 115.404 115.700 -0.073 0.000 2.489 322 S HA 0.255 4.796 4.470 0.118 0.000 0.228 322 S C 1.556 176.119 174.600 -0.062 0.000 0.995 322 S CA 0.683 58.834 58.200 -0.082 0.000 0.934 322 S CB -0.257 62.838 63.200 -0.175 0.000 0.771 322 S HN 0.487 nan 8.310 nan 0.000 0.522 323 G N 0.202 108.953 108.800 -0.080 0.000 2.562 323 G HA2 0.527 4.558 3.960 0.118 0.000 0.275 323 G HA3 0.527 4.558 3.960 0.118 0.000 0.275 323 G C -0.897 174.023 174.900 0.032 0.000 1.196 323 G CA -0.356 44.673 45.100 -0.118 0.000 0.908 323 G HN 0.602 nan 8.290 nan 0.000 0.524 324 Y N -2.878 117.466 120.300 0.074 0.000 2.677 324 Y HA 0.546 5.061 4.550 -0.059 0.000 0.334 324 Y C -1.444 174.670 175.900 0.356 0.000 1.196 324 Y CA -2.721 55.452 58.100 0.122 0.000 1.059 324 Y CB 0.798 39.300 38.460 0.070 0.000 1.315 324 Y HN 0.446 nan 8.280 nan 0.000 0.455 325 F N 2.846 122.991 119.950 0.326 0.000 2.406 325 F HA 0.680 5.297 4.527 0.149 0.000 0.358 325 F C 0.645 176.658 175.800 0.354 0.000 1.161 325 F CA 0.833 58.973 58.000 0.232 0.000 1.185 325 F CB 0.348 39.416 39.000 0.114 0.000 1.421 325 F HN 1.092 nan 8.300 nan 0.000 0.576 326 T N 0.000 114.928 114.554 0.623 0.000 3.816 326 T HA 0.000 4.421 4.350 0.118 0.000 0.228 326 T CA 0.000 nan 62.100 nan 0.000 1.349 326 T CB 0.000 nan 68.868 nan 0.000 0.612 326 T HN 0.000 nan 8.240 nan 0.000 0.658