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 1tfa_1_A DATA FIRST_RESID 4 DATA SEQUENCE KSVIRWcTVS SPEEKKcNNL RDLTQQERIS LTcVQKATYL DcIKAIANNE DATA SEQUENCE ADAISLDGGQ VFEAGLAPYK LKPIAAEVYE HTEGSTTSYY AVAVVKKGTE DATA SEQUENCE FTVNDLQGKT ScHTGLGRSA GWNIPIGTLI HRGAIEWEGI ESGSVEQAVA DATA SEQUENCE KFFSAScVPG ATIEQKLcRQ cKGDPKTKcA RNAPYSGYSG AFHcLKDGKG DATA SEQUENCE DVAFVKHTTV NENAPDQKDE YELLcLDGSR QPVDNYKTcN WARVAAHAVV DATA SEQUENCE ARDDNKVEDI WSFLSKAQSD FGVDTKSDFH LFGPPGKKDP VLKDLLFKDS DATA SEQUENCE AIMLKRVPSL MDSQLYLGFE YYSAIQSMR 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 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.603 176.600 0.004 0.000 0.988 4 K CA 0.000 56.288 56.287 0.002 0.000 0.838 4 K CB 0.000 32.497 32.500 -0.004 0.000 1.064 5 S N 1.209 116.912 115.700 0.005 0.000 2.945 5 S HA 0.242 4.712 4.470 -0.000 0.000 0.227 5 S C -0.511 174.086 174.600 -0.005 0.000 1.353 5 S CA -0.486 57.719 58.200 0.010 0.000 1.236 5 S CB -0.012 63.198 63.200 0.016 0.000 1.069 5 S HN 0.269 nan 8.310 nan 0.000 0.509 6 V N 2.847 122.750 119.914 -0.019 0.000 2.569 6 V HA 0.377 4.497 4.120 -0.000 0.000 0.301 6 V C -1.019 175.041 176.094 -0.057 0.000 1.044 6 V CA -0.753 61.520 62.300 -0.045 0.000 0.874 6 V CB 1.709 33.514 31.823 -0.030 0.000 1.002 6 V HN 0.391 nan 8.190 nan 0.000 0.424 7 I N 5.310 125.811 120.570 -0.113 0.000 2.315 7 I HA 0.459 4.629 4.170 -0.000 0.000 0.291 7 I C 0.545 176.624 176.117 -0.063 0.000 1.006 7 I CA -0.353 60.889 61.300 -0.097 0.000 1.265 7 I CB 1.271 39.157 38.000 -0.189 0.000 1.387 7 I HN 0.503 nan 8.210 nan 0.000 0.475 8 R N 5.948 126.433 120.500 -0.025 0.000 2.230 8 R HA 0.199 4.539 4.340 -0.000 0.000 0.337 8 R C -0.478 175.838 176.300 0.027 0.000 1.063 8 R CA -0.386 55.714 56.100 -0.000 0.000 0.935 8 R CB 1.054 31.340 30.300 -0.023 0.000 1.121 8 R HN 0.567 nan 8.270 nan 0.000 0.486 9 W N 4.307 125.564 121.300 -0.072 0.000 2.272 9 W HA 0.191 4.851 4.660 -0.000 0.000 0.318 9 W C -0.440 176.062 176.519 -0.029 0.000 1.255 9 W CA -0.784 56.538 57.345 -0.039 0.000 1.200 9 W CB 1.383 30.828 29.460 -0.026 0.000 1.170 9 W HN 0.425 nan 8.180 nan 0.000 0.549 10 c N 6.424 124.949 118.600 -0.126 0.000 2.295 10 c HA 0.586 5.156 4.570 -0.000 0.000 0.331 10 c C 0.659 174.820 174.090 0.119 0.000 1.280 10 c CA 0.008 56.330 56.329 -0.011 0.000 1.746 10 c CB -0.187 42.256 42.510 -0.112 0.000 2.328 10 c HN 0.649 nan 8.230 nan 0.000 0.521 11 T N 2.115 116.748 114.554 0.133 0.000 2.950 11 T HA 0.613 4.963 4.350 -0.000 0.000 0.288 11 T C 0.172 174.922 174.700 0.083 0.000 1.035 11 T CA -0.208 61.974 62.100 0.137 0.000 1.028 11 T CB 1.526 70.471 68.868 0.128 0.000 1.109 11 T HN 1.173 nan 8.240 nan 0.000 0.514 12 V N -1.717 118.246 119.914 0.081 0.000 3.276 12 V HA 0.545 4.665 4.120 -0.000 0.000 0.319 12 V C 0.066 176.196 176.094 0.060 0.000 1.476 12 V CA 0.185 62.526 62.300 0.069 0.000 1.097 12 V CB -0.946 30.934 31.823 0.094 0.000 0.988 12 V HN 1.255 nan 8.190 nan 0.000 0.473 13 S N -1.759 113.974 115.700 0.055 0.000 2.615 13 S HA 0.543 5.013 4.470 -0.000 0.000 0.269 13 S C 0.265 174.889 174.600 0.040 0.000 1.161 13 S CA 0.288 58.515 58.200 0.045 0.000 0.817 13 S CB 1.398 64.625 63.200 0.046 0.000 1.131 13 S HN 0.024 nan 8.310 nan 0.000 0.467 14 S N 1.029 116.748 115.700 0.032 0.000 2.414 14 S HA 0.144 4.614 4.470 -0.000 0.000 0.227 14 S C -1.295 173.323 174.600 0.030 0.000 1.022 14 S CA 1.079 59.296 58.200 0.029 0.000 0.958 14 S CB -1.308 61.906 63.200 0.022 0.000 0.797 14 S HN 0.661 nan 8.310 nan 0.000 0.493 15 P HA -0.110 nan 4.420 nan 0.000 0.216 15 P C 1.319 178.642 177.300 0.038 0.000 1.150 15 P CA 1.002 64.121 63.100 0.032 0.000 0.837 15 P CB 0.096 31.814 31.700 0.029 0.000 0.786 16 E N -0.418 119.807 120.200 0.042 0.000 2.047 16 E HA -0.235 4.115 4.350 -0.000 0.000 0.191 16 E C 2.030 178.659 176.600 0.048 0.000 0.987 16 E CA 0.887 57.315 56.400 0.047 0.000 0.799 16 E CB -0.188 29.547 29.700 0.058 0.000 0.752 16 E HN 0.036 nan 8.360 nan 0.000 0.449 17 E N 1.251 121.480 120.200 0.048 0.000 2.085 17 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 17 E C 1.869 178.489 176.600 0.033 0.000 0.994 17 E CA 1.638 58.065 56.400 0.044 0.000 0.801 17 E CB -0.096 29.626 29.700 0.037 0.000 0.743 17 E HN 0.128 nan 8.360 nan 0.000 0.453 18 K N 0.444 120.864 120.400 0.033 0.000 2.002 18 K HA -0.231 4.089 4.320 -0.000 0.000 0.209 18 K C 2.262 178.890 176.600 0.047 0.000 1.048 18 K CA 1.803 58.108 56.287 0.031 0.000 0.930 18 K CB -0.219 32.300 32.500 0.032 0.000 0.714 18 K HN 0.027 nan 8.250 nan 0.000 0.438 19 K N 0.442 120.886 120.400 0.074 0.000 2.074 19 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 19 K C 2.281 178.954 176.600 0.121 0.000 1.048 19 K CA 1.759 58.137 56.287 0.151 0.000 0.926 19 K CB -0.363 32.206 32.500 0.116 0.000 0.713 19 K HN 0.367 nan 8.250 nan 0.000 0.444 20 c N 1.434 120.058 118.600 0.040 0.000 2.429 20 c HA -0.038 4.532 4.570 -0.000 0.000 0.277 20 c C 2.370 176.433 174.090 -0.046 0.000 1.262 20 c CA 0.980 57.300 56.329 -0.015 0.000 1.733 20 c CB -1.210 41.300 42.510 0.001 0.000 2.010 20 c HN 0.538 nan 8.230 nan 0.000 0.483 21 N N 1.474 120.155 118.700 -0.031 0.000 2.244 21 N HA -0.080 4.660 4.740 -0.000 0.000 0.183 21 N C 1.235 176.679 175.510 -0.110 0.000 1.016 21 N CA 1.279 54.297 53.050 -0.053 0.000 0.866 21 N CB -0.666 37.805 38.487 -0.027 0.000 0.980 21 N HN 0.612 nan 8.380 nan 0.000 0.430 22 N N 0.733 119.351 118.700 -0.136 0.000 2.244 22 N HA -0.077 4.663 4.740 -0.000 0.000 0.183 22 N C 1.603 176.758 175.510 -0.592 0.000 1.016 22 N CA 0.264 53.153 53.050 -0.268 0.000 0.866 22 N CB -0.275 38.121 38.487 -0.150 0.000 0.980 22 N HN 0.168 nan 8.380 nan 0.000 0.430 23 L N 0.990 121.850 121.223 -0.605 0.000 2.131 23 L HA 0.091 4.431 4.340 -0.000 0.000 0.206 23 L C 2.222 178.924 176.870 -0.280 0.000 1.087 23 L CA 1.317 55.752 54.840 -0.675 0.000 0.767 23 L CB -0.458 41.400 42.059 -0.334 0.000 0.917 23 L HN 0.029 nan 8.230 nan 0.000 0.441 24 R N -0.299 120.106 120.500 -0.158 0.000 2.080 24 R HA -0.197 4.143 4.340 -0.000 0.000 0.236 24 R C 1.838 178.081 176.300 -0.094 0.000 1.137 24 R CA 2.131 58.182 56.100 -0.082 0.000 0.943 24 R CB -0.471 29.789 30.300 -0.067 0.000 0.846 24 R HN 0.399 nan 8.270 nan 0.000 0.431 25 D N 0.445 120.767 120.400 -0.130 0.000 2.182 25 D HA -0.160 4.480 4.640 -0.000 0.000 0.201 25 D C 1.779 178.006 176.300 -0.121 0.000 0.986 25 D CA 1.010 54.943 54.000 -0.112 0.000 0.847 25 D CB -0.024 40.706 40.800 -0.116 0.000 0.942 25 D HN 0.211 nan 8.370 nan 0.000 0.467 26 L N 0.080 121.178 121.223 -0.209 0.000 2.418 26 L HA 0.012 4.352 4.340 -0.000 0.000 0.218 26 L C 2.044 178.910 176.870 -0.007 0.000 1.125 26 L CA 1.065 55.808 54.840 -0.162 0.000 0.835 26 L CB -0.219 41.571 42.059 -0.449 0.000 0.953 26 L HN 0.091 nan 8.230 nan 0.000 0.454 27 T N -5.332 109.225 114.554 0.005 0.000 3.043 27 T HA -0.021 4.329 4.350 -0.000 0.000 0.272 27 T C 1.600 176.339 174.700 0.065 0.000 0.990 27 T CA -0.057 62.095 62.100 0.087 0.000 0.897 27 T CB 0.037 69.023 68.868 0.197 0.000 1.111 27 T HN 0.196 nan 8.240 nan 0.000 0.529 28 Q N 1.915 121.728 119.800 0.022 0.000 2.268 28 Q HA -0.186 4.154 4.340 -0.000 0.000 0.210 28 Q C 1.118 177.129 176.000 0.017 0.000 0.988 28 Q CA 1.615 57.426 55.803 0.012 0.000 0.883 28 Q CB -0.581 28.151 28.738 -0.010 0.000 0.911 28 Q HN 0.551 nan 8.270 nan 0.000 0.430 29 Q N 0.649 120.460 119.800 0.019 0.000 2.286 29 Q HA 0.222 4.562 4.340 -0.000 0.000 0.281 29 Q C -0.683 175.331 176.000 0.023 0.000 0.897 29 Q CA -0.092 55.721 55.803 0.016 0.000 1.023 29 Q CB 0.640 29.383 28.738 0.009 0.000 1.151 29 Q HN 0.323 nan 8.270 nan 0.000 0.445 30 E N -0.294 119.930 120.200 0.040 0.000 2.243 30 E HA 0.265 4.615 4.350 -0.000 0.000 0.260 30 E C 0.697 177.325 176.600 0.047 0.000 0.985 30 E CA -0.362 56.067 56.400 0.048 0.000 0.858 30 E CB 1.108 30.859 29.700 0.085 0.000 1.210 30 E HN -0.066 nan 8.360 nan 0.000 0.411 31 R N 0.682 121.209 120.500 0.045 0.000 2.093 31 R HA 0.222 4.562 4.340 -0.000 0.000 0.224 31 R C 0.184 176.512 176.300 0.046 0.000 1.101 31 R CA 0.526 56.649 56.100 0.038 0.000 0.979 31 R CB 0.038 30.357 30.300 0.031 0.000 0.877 31 R HN 0.488 nan 8.270 nan 0.000 0.441 32 I N 2.122 122.736 120.570 0.074 0.000 2.312 32 I HA 0.014 4.184 4.170 -0.000 0.000 0.291 32 I C 0.349 176.510 176.117 0.074 0.000 1.031 32 I CA -0.220 61.124 61.300 0.074 0.000 1.293 32 I CB 1.438 39.511 38.000 0.122 0.000 1.403 32 I HN 0.116 nan 8.210 nan 0.000 0.484 33 S N 6.766 122.466 115.700 0.001 0.000 2.745 33 S HA 0.750 5.220 4.470 -0.000 0.000 0.292 33 S C -0.644 173.852 174.600 -0.172 0.000 1.133 33 S CA -0.879 57.304 58.200 -0.027 0.000 0.998 33 S CB 2.245 65.436 63.200 -0.015 0.000 1.087 33 S HN 0.424 nan 8.310 nan 0.000 0.551 34 L N 0.566 121.672 121.223 -0.194 0.000 2.330 34 L HA 0.851 5.191 4.340 -0.000 0.000 0.271 34 L C -0.219 176.581 176.870 -0.117 0.000 1.013 34 L CA 0.188 54.857 54.840 -0.286 0.000 0.816 34 L CB 2.123 43.974 42.059 -0.346 0.000 1.287 34 L HN 1.069 nan 8.230 nan 0.000 0.435 35 T N 2.462 116.973 114.554 -0.072 0.000 2.894 35 T HA 0.589 4.939 4.350 -0.000 0.000 0.309 35 T C -1.638 173.075 174.700 0.022 0.000 1.208 35 T CA -0.477 61.608 62.100 -0.024 0.000 1.016 35 T CB 0.776 69.630 68.868 -0.024 0.000 1.192 35 T HN 0.734 nan 8.240 nan 0.000 0.491 36 c N 3.581 122.199 118.600 0.031 0.000 2.322 36 c HA 0.745 5.315 4.570 -0.000 0.000 0.324 36 c C 0.001 174.121 174.090 0.050 0.000 1.249 36 c CA -0.875 55.495 56.329 0.068 0.000 1.453 36 c CB 0.063 42.607 42.510 0.057 0.000 2.145 36 c HN 0.764 nan 8.230 nan 0.000 0.466 37 V N 3.733 123.679 119.914 0.053 0.000 2.472 37 V HA 0.460 4.580 4.120 -0.000 0.000 0.290 37 V C -0.046 176.070 176.094 0.035 0.000 1.037 37 V CA -0.206 62.110 62.300 0.027 0.000 0.908 37 V CB 1.621 33.447 31.823 0.005 0.000 0.985 37 V HN 0.894 nan 8.190 nan 0.000 0.454 38 Q N 4.457 124.272 119.800 0.025 0.000 2.331 38 Q HA 0.498 4.838 4.340 -0.000 0.000 0.267 38 Q C -1.057 174.951 176.000 0.012 0.000 1.006 38 Q CA -0.781 55.039 55.803 0.028 0.000 0.818 38 Q CB 1.502 30.257 28.738 0.028 0.000 1.276 38 Q HN 0.572 nan 8.270 nan 0.000 0.450 39 K N 1.428 121.834 120.400 0.009 0.000 2.346 39 K HA 0.524 4.844 4.320 -0.000 0.000 0.238 39 K C 0.165 176.764 176.600 -0.002 0.000 1.039 39 K CA -0.165 56.118 56.287 -0.007 0.000 0.861 39 K CB 1.419 33.902 32.500 -0.028 0.000 1.278 39 K HN 0.660 nan 8.250 nan 0.000 0.460 40 A N 0.302 123.113 122.820 -0.014 0.000 1.929 40 A HA -0.034 4.286 4.320 -0.000 0.000 0.216 40 A C 0.839 178.423 177.584 -0.001 0.000 1.176 40 A CA 1.933 53.966 52.037 -0.007 0.000 0.628 40 A CB -0.308 18.682 19.000 -0.015 0.000 0.816 40 A HN 0.748 nan 8.150 nan 0.000 0.444 41 T N -5.588 108.949 114.554 -0.028 0.000 2.841 41 T HA 0.432 4.782 4.350 -0.000 0.000 0.296 41 T C 0.583 175.252 174.700 -0.052 0.000 1.166 41 T CA 0.022 62.106 62.100 -0.028 0.000 1.007 41 T CB 0.658 69.459 68.868 -0.112 0.000 1.253 41 T HN 0.559 nan 8.240 nan 0.000 0.511 42 Y N 0.837 121.128 120.300 -0.015 0.000 2.274 42 Y HA 0.089 4.639 4.550 0.000 0.000 0.290 42 Y C 1.935 177.795 175.900 -0.065 0.000 1.145 42 Y CA 0.903 58.984 58.100 -0.033 0.000 1.203 42 Y CB -0.675 37.774 38.460 -0.018 0.000 0.984 42 Y HN 0.450 nan 8.280 nan 0.000 0.533 43 L N 1.382 121.973 121.223 -1.054 0.000 2.141 43 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 43 L C 1.699 178.339 176.870 -0.384 0.000 1.094 43 L CA 1.767 56.167 54.840 -0.734 0.000 0.763 43 L CB -0.901 40.742 42.059 -0.693 0.000 0.908 43 L HN 0.237 nan 8.230 nan 0.000 0.437 44 D N -1.120 119.115 120.400 -0.274 0.000 2.144 44 D HA -0.184 4.456 4.640 -0.000 0.000 0.199 44 D C 2.262 178.471 176.300 -0.151 0.000 0.984 44 D CA 1.567 55.466 54.000 -0.169 0.000 0.834 44 D CB -0.207 40.526 40.800 -0.111 0.000 0.955 44 D HN 0.438 nan 8.370 nan 0.000 0.465 45 c N 0.435 118.951 118.600 -0.139 0.000 2.440 45 c HA -0.010 4.560 4.570 -0.000 0.000 0.278 45 c C 2.856 176.850 174.090 -0.160 0.000 1.295 45 c CA -0.153 56.107 56.329 -0.115 0.000 1.738 45 c CB -0.841 41.629 42.510 -0.067 0.000 1.987 45 c HN 0.320 nan 8.230 nan 0.000 0.492 46 I N 0.856 121.294 120.570 -0.220 0.000 2.179 46 I HA -0.227 3.943 4.170 -0.000 0.000 0.242 46 I C 2.489 178.373 176.117 -0.387 0.000 1.088 46 I CA 1.578 62.691 61.300 -0.313 0.000 1.357 46 I CB -0.365 37.382 38.000 -0.422 0.000 1.051 46 I HN 0.366 nan 8.210 nan 0.000 0.409 47 K N 0.770 120.933 120.400 -0.396 0.000 2.063 47 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 47 K C 2.223 178.760 176.600 -0.105 0.000 1.048 47 K CA 1.569 57.718 56.287 -0.230 0.000 0.928 47 K CB -0.319 32.098 32.500 -0.138 0.000 0.713 47 K HN 0.325 nan 8.250 nan 0.000 0.442 48 A N 1.390 124.144 122.820 -0.109 0.000 1.933 48 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 48 A C 2.132 179.674 177.584 -0.071 0.000 1.175 48 A CA 1.238 53.230 52.037 -0.074 0.000 0.628 48 A CB -0.514 18.442 19.000 -0.073 0.000 0.814 48 A HN 0.165 nan 8.150 nan 0.000 0.444 49 I N -0.273 120.240 120.570 -0.095 0.000 2.202 49 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 49 I C 2.938 179.030 176.117 -0.043 0.000 1.091 49 I CA 1.042 62.292 61.300 -0.083 0.000 1.368 49 I CB -0.299 37.634 38.000 -0.112 0.000 1.058 49 I HN 0.327 nan 8.210 nan 0.000 0.410 50 A N 0.476 123.281 122.820 -0.025 0.000 1.972 50 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 50 A C 1.726 179.329 177.584 0.032 0.000 1.169 50 A CA 1.741 53.802 52.037 0.039 0.000 0.635 50 A CB -0.946 18.141 19.000 0.145 0.000 0.810 50 A HN 0.557 nan 8.150 nan 0.000 0.446 51 N N -0.212 118.495 118.700 0.012 0.000 2.322 51 N HA 0.031 4.771 4.740 -0.000 0.000 0.216 51 N C 0.066 175.574 175.510 -0.003 0.000 1.144 51 N CA 0.135 53.191 53.050 0.010 0.000 0.830 51 N CB -0.014 38.478 38.487 0.008 0.000 1.034 51 N HN 0.465 nan 8.380 nan 0.000 0.484 52 N N 1.217 119.912 118.700 -0.008 0.000 2.708 52 N HA -0.214 4.526 4.740 -0.000 0.000 0.249 52 N C 0.134 175.633 175.510 -0.019 0.000 1.097 52 N CA 0.844 53.886 53.050 -0.013 0.000 0.710 52 N CB -0.811 37.672 38.487 -0.006 0.000 1.032 52 N HN 0.497 nan 8.380 nan 0.000 0.551 53 E N -1.460 118.724 120.200 -0.026 0.000 2.415 53 E HA 0.377 4.727 4.350 -0.000 0.000 0.197 53 E C 0.455 177.034 176.600 -0.036 0.000 1.007 53 E CA 0.747 57.131 56.400 -0.028 0.000 0.890 53 E CB 0.413 30.096 29.700 -0.028 0.000 0.891 53 E HN 0.484 nan 8.360 nan 0.000 0.496 54 A N 0.096 122.885 122.820 -0.052 0.000 2.588 54 A HA 0.401 4.721 4.320 -0.000 0.000 0.290 54 A C -1.047 176.482 177.584 -0.092 0.000 1.136 54 A CA -0.688 51.308 52.037 -0.069 0.000 0.681 54 A CB 1.073 20.021 19.000 -0.086 0.000 1.282 54 A HN -0.048 nan 8.150 nan 0.000 0.421 55 D N -0.787 119.535 120.400 -0.130 0.000 2.448 55 D HA 0.468 5.108 4.640 -0.000 0.000 0.256 55 D C 0.275 176.438 176.300 -0.230 0.000 1.108 55 D CA 1.294 55.213 54.000 -0.134 0.000 0.848 55 D CB 1.342 42.092 40.800 -0.082 0.000 1.281 55 D HN 0.973 nan 8.370 nan 0.000 0.509 56 A N 0.575 123.133 122.820 -0.436 0.000 2.605 56 A HA 0.725 5.045 4.320 -0.000 0.000 0.294 56 A C -1.717 175.230 177.584 -1.061 0.000 1.062 56 A CA -0.570 51.053 52.037 -0.691 0.000 0.682 56 A CB 1.742 20.229 19.000 -0.854 0.000 1.278 56 A HN 0.052 nan 8.150 nan 0.000 0.410 57 I N 0.185 120.295 120.570 -0.768 0.000 2.882 57 I HA 0.474 4.644 4.170 -0.000 0.000 0.298 57 I C -1.081 174.965 176.117 -0.119 0.000 1.462 57 I CA -0.298 60.698 61.300 -0.507 0.000 1.000 57 I CB 2.280 40.130 38.000 -0.250 0.000 1.340 57 I HN 0.622 nan 8.210 nan 0.000 0.462 58 S N 5.987 121.751 115.700 0.107 0.000 2.499 58 S HA 0.702 5.172 4.470 -0.000 0.000 0.279 58 S C -0.770 173.882 174.600 0.086 0.000 1.219 58 S CA -0.483 57.821 58.200 0.174 0.000 1.062 58 S CB 1.296 64.651 63.200 0.258 0.000 0.978 58 S HN 0.325 nan 8.310 nan 0.000 0.489 59 L N 3.149 124.396 121.223 0.039 0.000 2.371 59 L HA 0.539 4.879 4.340 -0.000 0.000 0.262 59 L C -0.229 176.509 176.870 -0.219 0.000 1.006 59 L CA -0.708 54.085 54.840 -0.079 0.000 0.818 59 L CB 1.938 43.982 42.059 -0.026 0.000 1.354 59 L HN 0.720 nan 8.230 nan 0.000 0.415 60 D N 0.490 120.638 120.400 -0.420 0.000 2.451 60 D HA 0.291 4.931 4.640 -0.000 0.000 0.259 60 D C 1.179 177.407 176.300 -0.120 0.000 1.201 60 D CA 0.084 53.767 54.000 -0.527 0.000 1.028 60 D CB 0.277 40.746 40.800 -0.551 0.000 1.095 60 D HN 0.556 nan 8.370 nan 0.000 0.539 61 G N -0.811 107.963 108.800 -0.044 0.000 2.529 61 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.219 61 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.219 61 G C 1.422 176.417 174.900 0.159 0.000 1.177 61 G CA 1.075 46.155 45.100 -0.035 0.000 0.773 61 G HN 0.650 nan 8.290 nan 0.000 0.573 62 G N -0.246 108.678 108.800 0.206 0.000 2.422 62 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.218 62 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.218 62 G C 1.821 176.853 174.900 0.221 0.000 1.140 62 G CA 0.995 46.253 45.100 0.262 0.000 0.775 62 G HN 0.542 nan 8.290 nan 0.000 0.545 63 Q N -0.260 119.582 119.800 0.071 0.000 2.187 63 Q HA 0.074 4.414 4.340 -0.000 0.000 0.199 63 Q C 2.721 178.807 176.000 0.144 0.000 0.957 63 Q CA 0.555 56.381 55.803 0.039 0.000 0.857 63 Q CB 0.014 28.588 28.738 -0.274 0.000 0.929 63 Q HN 0.351 nan 8.270 nan 0.000 0.453 64 V N 0.810 120.811 119.914 0.146 0.000 2.343 64 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 64 V C 1.891 178.137 176.094 0.253 0.000 1.051 64 V CA 1.805 64.211 62.300 0.176 0.000 1.036 64 V CB -0.586 31.360 31.823 0.204 0.000 0.654 64 V HN 0.333 nan 8.190 nan 0.000 0.451 65 F N 1.370 121.442 119.950 0.204 0.000 2.065 65 F HA -0.264 4.263 4.527 -0.000 0.000 0.298 65 F C 2.435 178.337 175.800 0.170 0.000 1.112 65 F CA 2.416 60.539 58.000 0.205 0.000 1.212 65 F CB -0.285 38.804 39.000 0.149 0.000 0.975 65 F HN 0.217 nan 8.300 nan 0.000 0.476 66 E N 0.152 120.554 120.200 0.336 0.000 2.085 66 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 66 E C 2.328 179.051 176.600 0.206 0.000 0.994 66 E CA 1.070 57.626 56.400 0.259 0.000 0.801 66 E CB -0.507 29.399 29.700 0.342 0.000 0.743 66 E HN 0.525 nan 8.360 nan 0.000 0.453 67 A N 0.918 123.847 122.820 0.181 0.000 2.019 67 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 67 A C 2.287 179.964 177.584 0.156 0.000 1.164 67 A CA 1.593 53.720 52.037 0.151 0.000 0.644 67 A CB -0.656 18.396 19.000 0.086 0.000 0.805 67 A HN 0.351 nan 8.150 nan 0.000 0.449 68 G N -1.116 107.733 108.800 0.081 0.000 2.777 68 G HA2 0.329 4.289 3.960 -0.000 0.000 0.211 68 G HA3 0.329 4.289 3.960 -0.000 0.000 0.211 68 G C 0.627 175.520 174.900 -0.011 0.000 1.149 68 G CA -0.276 44.847 45.100 0.039 0.000 0.785 68 G HN 0.391 nan 8.290 nan 0.000 0.536 69 L N 0.803 121.995 121.223 -0.051 0.000 2.472 69 L HA 0.456 4.796 4.340 -0.000 0.000 0.260 69 L C 1.072 177.875 176.870 -0.112 0.000 1.209 69 L CA -0.801 53.979 54.840 -0.101 0.000 0.817 69 L CB 0.649 42.635 42.059 -0.121 0.000 1.106 69 L HN 0.103 nan 8.230 nan 0.000 0.479 70 A N 2.434 125.170 122.820 -0.139 0.000 2.462 70 A HA 0.319 4.639 4.320 -0.000 0.000 0.243 70 A C -1.498 175.855 177.584 -0.386 0.000 1.076 70 A CA -0.820 51.102 52.037 -0.192 0.000 0.773 70 A CB -0.153 18.771 19.000 -0.126 0.000 1.010 70 A HN 0.670 nan 8.150 nan 0.000 0.493 71 P HA 0.086 nan 4.420 nan 0.000 0.267 71 P C 0.046 177.192 177.300 -0.257 0.000 1.289 71 P CA 0.471 63.347 63.100 -0.373 0.000 0.866 71 P CB 0.125 31.649 31.700 -0.293 0.000 1.309 72 Y N 1.518 121.810 120.300 -0.014 0.000 2.176 72 Y HA 0.099 4.649 4.550 -0.000 0.000 0.291 72 Y C 1.453 177.344 175.900 -0.015 0.000 1.122 72 Y CA 0.038 58.129 58.100 -0.015 0.000 1.128 72 Y CB -1.136 37.317 38.460 -0.012 0.000 1.005 72 Y HN -0.141 nan 8.280 nan 0.000 0.509 73 K N -0.038 120.430 120.400 0.114 0.000 3.148 73 K HA -0.201 4.119 4.320 -0.000 0.000 0.267 73 K C -1.109 175.525 176.600 0.057 0.000 0.996 73 K CA -0.043 56.278 56.287 0.056 0.000 0.737 73 K CB -1.766 30.746 32.500 0.020 0.000 1.308 73 K HN 0.071 nan 8.250 nan 0.000 0.470 74 L N 1.169 122.438 121.223 0.077 0.000 2.395 74 L HA 0.225 4.565 4.340 -0.000 0.000 0.269 74 L C 0.654 177.539 176.870 0.024 0.000 1.133 74 L CA 0.494 55.358 54.840 0.040 0.000 0.812 74 L CB 0.902 42.980 42.059 0.033 0.000 1.125 74 L HN 0.162 nan 8.230 nan 0.000 0.452 75 K N 3.197 123.598 120.400 0.001 0.000 2.318 75 K HA 0.705 5.025 4.320 -0.000 0.000 0.249 75 K C -2.860 173.708 176.600 -0.054 0.000 0.942 75 K CA -1.894 54.385 56.287 -0.014 0.000 0.808 75 K CB 1.894 34.386 32.500 -0.013 0.000 1.189 75 K HN 0.205 nan 8.250 nan 0.000 0.428 76 P HA 0.066 nan 4.420 nan 0.000 0.271 76 P C 0.136 177.335 177.300 -0.169 0.000 1.216 76 P CA -0.306 62.657 63.100 -0.229 0.000 0.776 76 P CB 0.624 31.964 31.700 -0.600 0.000 0.881 77 I N -0.713 119.799 120.570 -0.097 0.000 4.456 77 I HA 0.588 4.758 4.170 -0.000 0.000 0.329 77 I C 0.307 176.407 176.117 -0.028 0.000 1.313 77 I CA -0.306 60.969 61.300 -0.042 0.000 1.205 77 I CB 0.656 38.684 38.000 0.047 0.000 1.179 77 I HN 0.198 nan 8.210 nan 0.000 0.419 78 A N 1.295 124.133 122.820 0.030 0.000 2.574 78 A HA 0.906 5.226 4.320 -0.000 0.000 0.297 78 A C -1.238 176.408 177.584 0.103 0.000 1.062 78 A CA -0.074 52.027 52.037 0.107 0.000 0.686 78 A CB 1.500 20.763 19.000 0.439 0.000 1.285 78 A HN 0.418 nan 8.150 nan 0.000 0.403 79 A N 0.973 123.856 122.820 0.104 0.000 2.435 79 A HA 0.761 5.081 4.320 -0.000 0.000 0.304 79 A C -0.446 177.179 177.584 0.068 0.000 1.064 79 A CA -0.506 51.604 52.037 0.122 0.000 0.727 79 A CB 0.895 20.002 19.000 0.178 0.000 1.284 79 A HN 0.816 nan 8.150 nan 0.000 0.415 80 E N -0.094 120.121 120.200 0.025 0.000 2.392 80 E HA 0.447 4.797 4.350 -0.000 0.000 0.259 80 E C -0.929 175.351 176.600 -0.533 0.000 1.108 80 E CA -0.174 56.084 56.400 -0.236 0.000 0.916 80 E CB 1.332 30.904 29.700 -0.214 0.000 0.989 80 E HN 0.342 nan 8.360 nan 0.000 0.432 81 V N 2.783 122.298 119.914 -0.665 0.000 2.656 81 V HA 0.321 4.441 4.120 -0.000 0.000 0.307 81 V C -1.278 174.387 176.094 -0.715 0.000 1.051 81 V CA -0.653 61.295 62.300 -0.587 0.000 0.893 81 V CB 0.836 32.486 31.823 -0.287 0.000 0.999 81 V HN 0.517 nan 8.190 nan 0.000 0.426 82 Y N 1.332 121.548 120.300 -0.140 0.000 2.587 82 Y HA 0.443 4.993 4.550 -0.000 0.000 0.337 82 Y C 1.303 177.142 175.900 -0.101 0.000 1.065 82 Y CA -1.148 56.883 58.100 -0.116 0.000 1.126 82 Y CB 1.190 39.579 38.460 -0.118 0.000 1.279 82 Y HN 0.613 nan 8.280 nan 0.000 0.489 83 E N -0.131 120.161 120.200 0.154 0.000 2.150 83 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 83 E C 1.636 178.310 176.600 0.123 0.000 0.985 83 E CA 1.199 57.662 56.400 0.104 0.000 0.814 83 E CB -0.096 29.669 29.700 0.109 0.000 0.752 83 E HN 0.717 nan 8.360 nan 0.000 0.466 84 H N -0.456 118.680 119.070 0.110 0.000 2.524 84 H HA 0.033 4.589 4.556 -0.000 0.000 0.282 84 H C 1.208 176.638 175.328 0.170 0.000 1.016 84 H CA 1.561 57.677 56.048 0.114 0.000 1.270 84 H CB -0.197 29.609 29.762 0.074 0.000 1.394 84 H HN 0.063 nan 8.280 nan 0.000 0.568 85 T N -1.619 112.839 114.554 -0.161 0.000 3.174 85 T HA 0.207 4.557 4.350 -0.000 0.000 0.269 85 T C -0.120 174.588 174.700 0.012 0.000 1.017 85 T CA -0.286 61.793 62.100 -0.035 0.000 0.899 85 T CB -0.012 68.778 68.868 -0.129 0.000 1.077 85 T HN 0.205 nan 8.240 nan 0.000 0.552 86 E N 1.195 121.405 120.200 0.016 0.000 2.273 86 E HA -0.063 4.287 4.350 -0.000 0.000 0.177 86 E C 1.127 177.725 176.600 -0.003 0.000 1.511 86 E CA 0.808 57.219 56.400 0.019 0.000 0.675 86 E CB -1.870 27.856 29.700 0.044 0.000 1.094 86 E HN 0.885 nan 8.360 nan 0.000 0.348 87 G N -0.247 108.534 108.800 -0.031 0.000 2.153 87 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.252 87 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.252 87 G C 0.288 175.160 174.900 -0.047 0.000 0.994 87 G CA 0.411 45.484 45.100 -0.044 0.000 0.698 87 G HN 0.644 nan 8.290 nan 0.000 0.521 88 S N -0.596 115.075 115.700 -0.049 0.000 2.593 88 S HA 0.673 5.143 4.470 -0.000 0.000 0.297 88 S C 0.988 175.540 174.600 -0.079 0.000 1.112 88 S CA 0.443 58.616 58.200 -0.044 0.000 1.043 88 S CB 1.062 64.255 63.200 -0.011 0.000 1.054 88 S HN 0.970 nan 8.310 nan 0.000 0.516 89 T N 1.180 115.693 114.554 -0.068 0.000 3.843 89 T HA 0.363 4.713 4.350 -0.000 0.000 0.227 89 T C -0.158 174.488 174.700 -0.090 0.000 1.043 89 T CA -0.446 61.617 62.100 -0.063 0.000 1.012 89 T CB -0.783 68.099 68.868 0.022 0.000 1.279 89 T HN 0.362 nan 8.240 nan 0.000 0.730 90 T N 0.580 115.084 114.554 -0.083 0.000 2.861 90 T HA 0.455 4.805 4.350 -0.000 0.000 0.287 90 T C 0.922 175.631 174.700 0.015 0.000 1.003 90 T CA -0.716 61.295 62.100 -0.149 0.000 0.977 90 T CB 2.121 70.825 68.868 -0.274 0.000 0.996 90 T HN 0.263 nan 8.240 nan 0.000 0.448 91 S N 1.627 117.314 115.700 -0.022 0.000 2.398 91 S HA 0.258 4.728 4.470 -0.000 0.000 0.220 91 S C -0.170 174.551 174.600 0.202 0.000 1.046 91 S CA 0.532 58.794 58.200 0.104 0.000 0.953 91 S CB -0.025 63.209 63.200 0.056 0.000 0.856 91 S HN 0.740 nan 8.310 nan 0.000 0.506 92 Y N -2.161 118.113 120.300 -0.045 0.000 2.779 92 Y HA 0.645 5.195 4.550 -0.000 0.000 0.340 92 Y C -2.004 173.773 175.900 -0.204 0.000 1.252 92 Y CA -2.050 56.087 58.100 0.062 0.000 1.072 92 Y CB 0.356 38.916 38.460 0.167 0.000 1.343 92 Y HN -0.041 nan 8.280 nan 0.000 0.450 93 Y N 1.051 121.541 120.300 0.316 0.000 2.393 93 Y HA 0.777 5.327 4.550 0.000 0.000 0.341 93 Y C 0.166 176.310 175.900 0.407 0.000 0.988 93 Y CA -0.923 57.299 58.100 0.204 0.000 1.078 93 Y CB 2.223 40.739 38.460 0.093 0.000 1.203 93 Y HN 0.912 nan 8.280 nan 0.000 0.453 94 A N 3.078 126.192 122.820 0.491 0.000 2.362 94 A HA 0.652 4.972 4.320 -0.000 0.000 0.276 94 A C -0.408 177.387 177.584 0.353 0.000 1.153 94 A CA -0.412 51.886 52.037 0.435 0.000 0.813 94 A CB -0.261 18.976 19.000 0.396 0.000 1.081 94 A HN 0.728 nan 8.150 nan 0.000 0.507 95 V N -0.584 119.465 119.914 0.226 0.000 3.001 95 V HA 0.934 5.054 4.120 -0.000 0.000 0.314 95 V C 0.048 176.104 176.094 -0.064 0.000 1.099 95 V CA -0.588 61.804 62.300 0.153 0.000 0.989 95 V CB 1.522 33.450 31.823 0.174 0.000 1.040 95 V HN 1.517 nan 8.190 nan 0.000 0.434 96 A N 2.581 125.299 122.820 -0.171 0.000 2.271 96 A HA 0.810 5.130 4.320 -0.000 0.000 0.317 96 A C -0.484 177.003 177.584 -0.162 0.000 1.245 96 A CA -0.585 51.241 52.037 -0.352 0.000 0.857 96 A CB 0.934 19.689 19.000 -0.408 0.000 1.175 96 A HN 1.217 nan 8.150 nan 0.000 0.512 97 V N 3.756 123.550 119.914 -0.200 0.000 2.483 97 V HA 0.604 4.724 4.120 -0.000 0.000 0.295 97 V C 0.242 176.297 176.094 -0.064 0.000 1.035 97 V CA -0.320 61.936 62.300 -0.073 0.000 0.896 97 V CB 1.222 33.013 31.823 -0.054 0.000 0.986 97 V HN 0.959 nan 8.190 nan 0.000 0.447 98 V N 1.867 121.793 119.914 0.019 0.000 3.102 98 V HA 0.671 4.791 4.120 -0.000 0.000 0.312 98 V C -0.495 175.664 176.094 0.109 0.000 1.135 98 V CA -1.365 60.951 62.300 0.028 0.000 1.022 98 V CB 1.925 33.684 31.823 -0.106 0.000 1.056 98 V HN 0.720 nan 8.190 nan 0.000 0.436 99 K N 1.125 121.571 120.400 0.076 0.000 2.218 99 K HA 0.368 4.688 4.320 -0.000 0.000 0.276 99 K C -0.158 176.409 176.600 -0.055 0.000 1.022 99 K CA -0.452 55.836 56.287 0.001 0.000 0.946 99 K CB 1.091 33.572 32.500 -0.033 0.000 1.000 99 K HN 0.723 nan 8.250 nan 0.000 0.468 100 K N 0.416 120.756 120.400 -0.100 0.000 2.355 100 K HA 0.041 4.361 4.320 -0.000 0.000 0.270 100 K C 0.792 177.349 176.600 -0.071 0.000 1.003 100 K CA 1.107 57.346 56.287 -0.080 0.000 0.957 100 K CB 0.482 32.931 32.500 -0.084 0.000 0.939 100 K HN 0.762 nan 8.250 nan 0.000 0.482 101 G N 1.520 110.285 108.800 -0.057 0.000 2.284 101 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.230 101 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.230 101 G C 0.199 175.089 174.900 -0.016 0.000 1.021 101 G CA 0.335 45.414 45.100 -0.035 0.000 0.619 101 G HN 0.829 nan 8.290 nan 0.000 0.510 102 T N -1.033 113.512 114.554 -0.015 0.000 2.856 102 T HA 0.595 4.945 4.350 -0.000 0.000 0.306 102 T C 0.816 175.505 174.700 -0.018 0.000 1.062 102 T CA 0.793 62.924 62.100 0.053 0.000 1.083 102 T CB 1.775 70.741 68.868 0.165 0.000 0.984 102 T HN 0.360 nan 8.240 nan 0.000 0.542 103 E N -0.279 119.967 120.200 0.075 0.000 2.490 103 E HA 0.196 4.546 4.350 -0.000 0.000 0.209 103 E C -0.001 176.606 176.600 0.012 0.000 0.971 103 E CA -0.359 56.050 56.400 0.015 0.000 0.988 103 E CB 0.188 29.922 29.700 0.056 0.000 1.029 103 E HN 0.771 nan 8.360 nan 0.000 0.496 104 F N 2.214 122.188 119.950 0.040 0.000 2.545 104 F HA 0.228 4.755 4.527 0.000 0.000 0.348 104 F C 0.667 176.511 175.800 0.074 0.000 1.163 104 F CA -0.474 57.559 58.000 0.055 0.000 1.331 104 F CB 0.172 39.208 39.000 0.059 0.000 1.138 104 F HN -0.266 nan 8.300 nan 0.000 0.602 105 T N -0.503 114.178 114.554 0.212 0.000 2.841 105 T HA 0.367 4.717 4.350 -0.000 0.000 0.276 105 T C 0.562 175.431 174.700 0.282 0.000 1.003 105 T CA -0.237 61.947 62.100 0.140 0.000 0.995 105 T CB 1.166 70.093 68.868 0.098 0.000 1.260 105 T HN 0.743 nan 8.240 nan 0.000 0.581 106 V N 1.169 121.232 119.914 0.248 0.000 2.720 106 V HA -0.074 4.046 4.120 -0.000 0.000 0.256 106 V C 2.247 178.492 176.094 0.252 0.000 1.082 106 V CA 2.311 64.795 62.300 0.306 0.000 1.101 106 V CB -1.339 30.613 31.823 0.215 0.000 0.693 106 V HN 0.922 nan 8.190 nan 0.000 0.479 107 N N 0.340 119.151 118.700 0.185 0.000 2.459 107 N HA -0.070 4.670 4.740 -0.000 0.000 0.181 107 N C 0.819 176.424 175.510 0.159 0.000 1.046 107 N CA 1.258 54.397 53.050 0.148 0.000 0.904 107 N CB 0.039 38.589 38.487 0.104 0.000 0.964 107 N HN 0.550 nan 8.380 nan 0.000 0.444 108 D N -0.297 120.223 120.400 0.199 0.000 2.559 108 D HA 0.041 4.681 4.640 -0.000 0.000 0.234 108 D C 0.861 177.231 176.300 0.117 0.000 1.226 108 D CA -0.174 53.916 54.000 0.150 0.000 0.830 108 D CB 0.435 41.346 40.800 0.185 0.000 1.028 108 D HN 0.172 nan 8.370 nan 0.000 0.492 109 L N 0.616 121.949 121.223 0.183 0.000 2.240 109 L HA 0.045 4.385 4.340 -0.000 0.000 0.211 109 L C 1.008 177.742 176.870 -0.228 0.000 1.106 109 L CA 1.062 56.005 54.840 0.170 0.000 0.793 109 L CB -0.332 42.027 42.059 0.501 0.000 0.927 109 L HN 0.027 nan 8.230 nan 0.000 0.446 110 Q N -0.676 118.830 119.800 -0.489 0.000 2.300 110 Q HA 0.304 4.644 4.340 -0.000 0.000 0.280 110 Q C 1.049 176.763 176.000 -0.477 0.000 1.033 110 Q CA 0.910 56.121 55.803 -0.986 0.000 0.903 110 Q CB 0.153 28.511 28.738 -0.633 0.000 1.195 110 Q HN 0.507 nan 8.270 nan 0.000 0.386 111 G N 2.999 111.523 108.800 -0.460 0.000 2.195 111 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.246 111 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.246 111 G C -0.055 174.776 174.900 -0.115 0.000 0.984 111 G CA 0.003 44.979 45.100 -0.208 0.000 0.633 111 G HN 0.514 nan 8.290 nan 0.000 0.525 112 K N 1.249 121.601 120.400 -0.080 0.000 2.118 112 K HA 0.594 4.914 4.320 -0.000 0.000 0.240 112 K C 0.990 177.657 176.600 0.112 0.000 1.035 112 K CA 0.525 56.783 56.287 -0.048 0.000 0.899 112 K CB 0.345 32.758 32.500 -0.144 0.000 1.085 112 K HN 0.538 nan 8.250 nan 0.000 0.498 113 T N -2.423 112.133 114.554 0.004 0.000 2.943 113 T HA 0.598 4.948 4.350 -0.000 0.000 0.284 113 T C 0.016 174.640 174.700 -0.128 0.000 1.015 113 T CA -0.826 61.275 62.100 0.001 0.000 1.042 113 T CB 1.202 70.064 68.868 -0.009 0.000 1.055 113 T HN 0.491 nan 8.240 nan 0.000 0.500 114 S N -0.491 115.086 115.700 -0.206 0.000 2.564 114 S HA 0.653 5.123 4.470 -0.000 0.000 0.274 114 S C -0.925 173.592 174.600 -0.138 0.000 1.124 114 S CA -1.017 56.985 58.200 -0.331 0.000 0.869 114 S CB 0.784 63.545 63.200 -0.732 0.000 1.105 114 S HN 0.992 nan 8.310 nan 0.000 0.472 115 c N 2.987 121.441 118.600 -0.242 0.000 2.322 115 c HA 0.709 5.279 4.570 -0.000 0.000 0.324 115 c C -0.173 173.822 174.090 -0.159 0.000 1.284 115 c CA -0.453 55.796 56.329 -0.133 0.000 1.606 115 c CB -0.385 41.987 42.510 -0.229 0.000 2.251 115 c HN 0.893 nan 8.230 nan 0.000 0.502 116 H N 0.964 120.068 119.070 0.056 0.000 2.747 116 H HA 0.260 4.816 4.556 0.000 0.000 0.371 116 H C 0.834 176.181 175.328 0.031 0.000 1.161 116 H CA -0.081 56.041 56.048 0.124 0.000 1.167 116 H CB 2.154 32.044 29.762 0.214 0.000 1.732 116 H HN 0.706 nan 8.280 nan 0.000 0.544 117 T N -0.213 114.394 114.554 0.088 0.000 2.867 117 T HA 0.154 4.504 4.350 -0.000 0.000 0.268 117 T C 0.999 175.667 174.700 -0.052 0.000 1.057 117 T CA 0.667 62.726 62.100 -0.069 0.000 1.136 117 T CB 0.234 68.925 68.868 -0.295 0.000 0.874 117 T HN 0.775 nan 8.240 nan 0.000 0.466 118 G N 0.105 108.896 108.800 -0.014 0.000 2.377 118 G HA2 0.409 4.369 3.960 -0.000 0.000 0.297 118 G HA3 0.409 4.369 3.960 -0.000 0.000 0.297 118 G C -1.702 173.084 174.900 -0.189 0.000 1.547 118 G CA -0.932 44.112 45.100 -0.094 0.000 0.833 118 G HN 0.319 nan 8.290 nan 0.000 0.583 119 L N 1.456 122.437 121.223 -0.403 0.000 2.513 119 L HA 0.427 4.767 4.340 -0.000 0.000 0.272 119 L C 1.548 178.114 176.870 -0.506 0.000 1.187 119 L CA 2.401 56.757 54.840 -0.806 0.000 0.895 119 L CB 0.322 41.945 42.059 -0.727 0.000 1.147 119 L HN 2.136 nan 8.230 nan 0.000 0.483 120 G N 4.722 113.228 108.800 -0.490 0.000 2.176 120 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.253 120 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.253 120 G C 0.544 175.471 174.900 0.045 0.000 0.979 120 G CA -0.031 45.022 45.100 -0.077 0.000 0.641 120 G HN 0.631 nan 8.290 nan 0.000 0.530 121 R N 0.632 121.165 120.500 0.055 0.000 2.539 121 R HA 0.513 4.853 4.340 -0.000 0.000 0.275 121 R C 1.565 177.953 176.300 0.146 0.000 1.077 121 R CA 0.326 56.468 56.100 0.070 0.000 1.097 121 R CB 1.176 31.479 30.300 0.005 0.000 1.018 121 R HN 0.192 nan 8.270 nan 0.000 0.483 122 S N 1.806 117.602 115.700 0.161 0.000 2.349 122 S HA -0.182 4.288 4.470 -0.000 0.000 0.216 122 S C 1.896 176.641 174.600 0.242 0.000 1.033 122 S CA 1.700 60.030 58.200 0.216 0.000 1.021 122 S CB -0.122 63.261 63.200 0.306 0.000 0.968 122 S HN 0.734 nan 8.310 nan 0.000 0.426 123 A N 0.079 123.090 122.820 0.319 0.000 2.015 123 A HA 0.221 4.541 4.320 -0.000 0.000 0.219 123 A C 2.130 179.834 177.584 0.200 0.000 1.163 123 A CA 1.566 53.797 52.037 0.324 0.000 0.646 123 A CB -1.094 18.168 19.000 0.436 0.000 0.806 123 A HN 0.664 nan 8.150 nan 0.000 0.448 124 G N -3.443 105.454 108.800 0.161 0.000 2.939 124 G HA2 0.142 4.102 3.960 -0.000 0.000 0.210 124 G HA3 0.142 4.102 3.960 -0.000 0.000 0.210 124 G C 1.011 176.112 174.900 0.335 0.000 1.160 124 G CA 0.664 45.879 45.100 0.192 0.000 0.770 124 G HN 0.609 nan 8.290 nan 0.000 0.543 125 W N -0.514 120.789 121.300 0.005 0.000 5.371 125 W HA 0.048 4.708 4.660 -0.000 0.000 0.169 125 W C 1.046 177.507 176.519 -0.097 0.000 1.184 125 W CA 0.097 57.418 57.345 -0.040 0.000 1.946 125 W CB -0.118 29.302 29.460 -0.068 0.000 0.602 125 W HN 0.040 nan 8.180 nan 0.000 1.086 126 N N 1.781 120.504 118.700 0.039 0.000 2.106 126 N HA -0.112 4.628 4.740 -0.000 0.000 0.188 126 N C 1.666 177.054 175.510 -0.202 0.000 1.029 126 N CA 2.287 55.264 53.050 -0.123 0.000 0.848 126 N CB -0.696 37.753 38.487 -0.063 0.000 1.007 126 N HN 0.244 nan 8.380 nan 0.000 0.423 127 I N 1.492 121.999 120.570 -0.104 0.000 2.162 127 I HA -0.127 4.043 4.170 -0.000 0.000 0.238 127 I C -0.691 175.399 176.117 -0.044 0.000 1.076 127 I CA 0.951 62.216 61.300 -0.058 0.000 1.353 127 I CB -1.310 36.750 38.000 0.100 0.000 1.063 127 I HN 0.105 nan 8.210 nan 0.000 0.408 128 P HA -0.163 nan 4.420 nan 0.000 0.215 128 P C 1.818 178.982 177.300 -0.227 0.000 1.157 128 P CA 1.698 64.632 63.100 -0.277 0.000 0.868 128 P CB -0.077 30.894 31.700 -1.216 0.000 0.788 129 I N -0.081 120.222 120.570 -0.445 0.000 2.286 129 I HA -0.052 4.118 4.170 -0.000 0.000 0.245 129 I C 2.687 178.597 176.117 -0.344 0.000 1.104 129 I CA 1.624 62.625 61.300 -0.499 0.000 1.397 129 I CB -2.228 35.194 38.000 -0.963 0.000 1.072 129 I HN 0.009 nan 8.210 nan 0.000 0.417 130 G N 0.310 108.928 108.800 -0.303 0.000 2.432 130 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.219 130 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.219 130 G C 1.678 176.507 174.900 -0.118 0.000 1.135 130 G CA 1.252 46.227 45.100 -0.208 0.000 0.767 130 G HN 0.311 nan 8.290 nan 0.000 0.550 131 T N 1.339 115.850 114.554 -0.072 0.000 2.746 131 T HA -0.030 4.320 4.350 -0.000 0.000 0.267 131 T C 2.401 177.082 174.700 -0.031 0.000 1.039 131 T CA 0.888 62.979 62.100 -0.015 0.000 1.142 131 T CB -0.181 68.740 68.868 0.088 0.000 0.866 131 T HN 0.166 nan 8.240 nan 0.000 0.444 132 L N 0.136 121.320 121.223 -0.065 0.000 2.156 132 L HA 0.059 4.399 4.340 -0.000 0.000 0.208 132 L C 2.361 179.123 176.870 -0.181 0.000 1.095 132 L CA 0.843 55.585 54.840 -0.163 0.000 0.770 132 L CB -0.530 41.344 42.059 -0.308 0.000 0.914 132 L HN 0.267 nan 8.230 nan 0.000 0.439 133 I N -0.791 119.693 120.570 -0.142 0.000 2.202 133 I HA -0.309 3.861 4.170 -0.000 0.000 0.242 133 I C 2.632 178.733 176.117 -0.025 0.000 1.091 133 I CA 1.295 62.552 61.300 -0.072 0.000 1.368 133 I CB -0.438 37.557 38.000 -0.009 0.000 1.058 133 I HN 0.269 nan 8.210 nan 0.000 0.410 134 H N 1.677 120.699 119.070 -0.081 0.000 2.353 134 H HA -0.124 4.432 4.556 -0.000 0.000 0.298 134 H C 2.100 177.401 175.328 -0.044 0.000 1.103 134 H CA 1.780 57.792 56.048 -0.060 0.000 1.293 134 H CB 0.037 29.742 29.762 -0.093 0.000 1.372 134 H HN 0.103 nan 8.280 nan 0.000 0.501 135 R N -0.780 119.668 120.500 -0.087 0.000 2.323 135 R HA 0.087 4.427 4.340 -0.000 0.000 0.198 135 R C 1.053 177.285 176.300 -0.113 0.000 0.988 135 R CA 0.561 56.593 56.100 -0.113 0.000 1.041 135 R CB 0.328 30.590 30.300 -0.063 0.000 0.926 135 R HN 0.588 nan 8.270 nan 0.000 0.476 136 G N 0.151 108.882 108.800 -0.116 0.000 2.143 136 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.249 136 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.249 136 G C 0.841 175.692 174.900 -0.081 0.000 0.981 136 G CA 0.340 45.388 45.100 -0.087 0.000 0.665 136 G HN 0.454 nan 8.290 nan 0.000 0.528 137 A N -0.831 121.910 122.820 -0.131 0.000 1.970 137 A HA 0.573 4.893 4.320 -0.000 0.000 0.216 137 A C 1.142 178.561 177.584 -0.274 0.000 1.170 137 A CA 1.215 53.158 52.037 -0.157 0.000 0.645 137 A CB 0.132 18.984 19.000 -0.246 0.000 0.816 137 A HN 0.759 nan 8.150 nan 0.000 0.447 138 I N 0.355 120.724 120.570 -0.334 0.000 2.406 138 I HA 0.238 4.408 4.170 -0.000 0.000 0.290 138 I C -0.853 175.214 176.117 -0.084 0.000 0.999 138 I CA -0.358 60.773 61.300 -0.282 0.000 1.124 138 I CB 1.953 39.694 38.000 -0.433 0.000 1.289 138 I HN 0.183 nan 8.210 nan 0.000 0.441 139 E N 5.598 125.800 120.200 0.003 0.000 2.109 139 E HA 0.251 4.601 4.350 -0.000 0.000 0.278 139 E C -1.622 175.076 176.600 0.164 0.000 0.954 139 E CA -0.479 55.954 56.400 0.055 0.000 0.779 139 E CB 1.605 31.328 29.700 0.038 0.000 1.093 139 E HN 0.404 nan 8.360 nan 0.000 0.401 140 W N 3.612 124.880 121.300 -0.053 0.000 2.934 140 W HA 0.222 4.882 4.660 -0.000 0.000 0.333 140 W C 0.047 176.548 176.519 -0.029 0.000 1.035 140 W CA -0.363 56.961 57.345 -0.036 0.000 1.256 140 W CB 1.010 30.444 29.460 -0.044 0.000 1.306 140 W HN 0.516 nan 8.180 nan 0.000 0.430 141 E N 2.955 122.917 120.200 -0.397 0.000 2.318 141 E HA 0.310 4.660 4.350 -0.000 0.000 0.193 141 E C 0.891 177.088 176.600 -0.672 0.000 0.998 141 E CA 0.847 57.014 56.400 -0.389 0.000 0.859 141 E CB 0.611 30.165 29.700 -0.244 0.000 0.812 141 E HN 0.581 nan 8.360 nan 0.000 0.492 142 G N 0.068 108.073 108.800 -1.325 0.000 2.320 142 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.297 142 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.297 142 G C -0.092 174.180 174.900 -1.047 0.000 1.344 142 G CA -0.697 43.639 45.100 -1.273 0.000 0.851 142 G HN 0.003 nan 8.290 nan 0.000 0.567 143 I N 0.117 120.451 120.570 -0.393 0.000 2.315 143 I HA -0.012 4.158 4.170 -0.000 0.000 0.251 143 I C 1.336 177.460 176.117 0.010 0.000 1.125 143 I CA 1.598 62.927 61.300 0.048 0.000 1.392 143 I CB -0.038 38.041 38.000 0.131 0.000 1.065 143 I HN 0.557 nan 8.210 nan 0.000 0.424 144 E N -0.241 119.911 120.200 -0.080 0.000 1.932 144 E HA 0.254 4.604 4.350 -0.000 0.000 0.275 144 E C 0.240 176.792 176.600 -0.081 0.000 1.159 144 E CA 0.487 56.860 56.400 -0.045 0.000 0.905 144 E CB 0.087 29.758 29.700 -0.049 0.000 1.059 144 E HN 0.347 nan 8.360 nan 0.000 0.400 145 S N 1.792 117.491 115.700 -0.002 0.000 5.984 145 S HA 0.470 4.940 4.470 -0.000 0.000 0.117 145 S C 0.351 175.028 174.600 0.129 0.000 1.161 145 S CA -0.346 57.880 58.200 0.044 0.000 1.393 145 S CB -0.139 63.082 63.200 0.035 0.000 1.908 145 S HN 0.779 nan 8.310 nan 0.000 0.533 146 G N 1.571 110.497 108.800 0.210 0.000 2.278 146 G HA2 0.264 4.224 3.960 -0.000 0.000 0.265 146 G HA3 0.264 4.224 3.960 -0.000 0.000 0.265 146 G C -0.691 174.411 174.900 0.336 0.000 1.329 146 G CA -0.018 45.204 45.100 0.204 0.000 1.017 146 G HN 0.762 nan 8.290 nan 0.000 0.472 147 S N -0.974 114.851 115.700 0.207 0.000 2.568 147 S HA 0.294 4.764 4.470 -0.000 0.000 0.282 147 S C 1.862 176.484 174.600 0.038 0.000 1.338 147 S CA 0.309 58.590 58.200 0.136 0.000 1.045 147 S CB 1.125 64.362 63.200 0.061 0.000 0.873 147 S HN 1.365 nan 8.310 nan 0.000 0.516 148 V N 4.576 124.307 119.914 -0.305 0.000 2.568 148 V HA -0.137 3.983 4.120 -0.000 0.000 0.253 148 V C 2.322 178.306 176.094 -0.184 0.000 1.072 148 V CA 1.980 63.850 62.300 -0.716 0.000 1.084 148 V CB -0.986 30.380 31.823 -0.761 0.000 0.676 148 V HN 0.864 nan 8.190 nan 0.000 0.469 149 E N 0.069 120.278 120.200 0.015 0.000 2.097 149 E HA -0.301 4.049 4.350 -0.000 0.000 0.196 149 E C 2.343 178.989 176.600 0.077 0.000 1.000 149 E CA 1.647 58.108 56.400 0.101 0.000 0.804 149 E CB -0.180 29.543 29.700 0.039 0.000 0.740 149 E HN 0.714 nan 8.360 nan 0.000 0.454 150 Q N 0.043 119.879 119.800 0.061 0.000 2.119 150 Q HA -0.112 4.228 4.340 -0.000 0.000 0.201 150 Q C 2.267 178.318 176.000 0.085 0.000 0.972 150 Q CA 1.133 56.985 55.803 0.081 0.000 0.847 150 Q CB -0.143 28.654 28.738 0.100 0.000 0.903 150 Q HN 0.226 nan 8.270 nan 0.000 0.433 151 A N 0.604 123.464 122.820 0.066 0.000 1.877 151 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 151 A C 2.339 179.948 177.584 0.041 0.000 1.186 151 A CA 1.386 53.460 52.037 0.061 0.000 0.620 151 A CB -0.736 18.278 19.000 0.023 0.000 0.822 151 A HN 0.210 nan 8.150 nan 0.000 0.443 152 V N -0.240 119.687 119.914 0.023 0.000 2.490 152 V HA -0.208 3.912 4.120 -0.000 0.000 0.250 152 V C 2.874 179.086 176.094 0.198 0.000 1.061 152 V CA 1.759 64.116 62.300 0.095 0.000 1.064 152 V CB -1.018 30.886 31.823 0.135 0.000 0.670 152 V HN 0.607 nan 8.190 nan 0.000 0.461 153 A N -0.613 122.303 122.820 0.160 0.000 2.119 153 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 153 A C 2.093 179.749 177.584 0.121 0.000 1.152 153 A CA 0.965 53.095 52.037 0.155 0.000 0.708 153 A CB -0.274 18.795 19.000 0.116 0.000 0.805 153 A HN 0.538 nan 8.150 nan 0.000 0.460 154 K N -2.048 118.417 120.400 0.109 0.000 2.444 154 K HA 0.196 4.516 4.320 -0.000 0.000 0.193 154 K C 0.913 177.565 176.600 0.087 0.000 1.024 154 K CA 0.210 56.548 56.287 0.085 0.000 1.077 154 K CB 0.030 32.581 32.500 0.085 0.000 0.833 154 K HN 0.515 nan 8.250 nan 0.000 0.517 155 F N -0.004 119.889 119.950 -0.096 0.000 2.479 155 F HA 0.274 4.801 4.527 -0.000 0.000 0.280 155 F C 0.115 175.744 175.800 -0.285 0.000 0.982 155 F CA -0.348 57.503 58.000 -0.250 0.000 1.276 155 F CB 0.381 39.128 39.000 -0.421 0.000 1.137 155 F HN -0.279 nan 8.300 nan 0.000 0.660 156 F N 1.137 121.138 119.950 0.085 0.000 2.371 156 F HA 0.222 4.749 4.527 -0.000 0.000 0.329 156 F C 1.835 177.633 175.800 -0.003 0.000 1.107 156 F CA -0.024 57.981 58.000 0.008 0.000 1.137 156 F CB 0.915 40.015 39.000 0.166 0.000 1.214 156 F HN 0.004 nan 8.300 nan 0.000 0.536 157 S N 0.516 116.313 115.700 0.162 0.000 2.446 157 S HA 0.506 4.976 4.470 -0.000 0.000 0.225 157 S C 0.506 175.170 174.600 0.108 0.000 1.016 157 S CA 0.400 58.650 58.200 0.084 0.000 0.943 157 S CB -0.107 63.110 63.200 0.029 0.000 0.786 157 S HN 0.788 nan 8.310 nan 0.000 0.508 158 A N -0.172 122.732 122.820 0.139 0.000 2.608 158 A HA 0.767 5.087 4.320 -0.000 0.000 0.292 158 A C -0.732 176.926 177.584 0.123 0.000 1.066 158 A CA -0.626 51.480 52.037 0.115 0.000 0.676 158 A CB 1.159 20.201 19.000 0.070 0.000 1.277 158 A HN 0.236 nan 8.150 nan 0.000 0.413 159 S N -1.236 114.531 115.700 0.112 0.000 2.656 159 S HA 0.675 5.145 4.470 -0.000 0.000 0.273 159 S C -1.358 173.308 174.600 0.110 0.000 1.168 159 S CA -0.336 57.929 58.200 0.110 0.000 0.817 159 S CB 1.523 64.813 63.200 0.150 0.000 1.146 159 S HN 1.722 nan 8.310 nan 0.000 0.475 160 c N 2.357 121.043 118.600 0.143 0.000 2.316 160 c HA 0.786 5.356 4.570 -0.000 0.000 0.324 160 c C -1.039 173.135 174.090 0.141 0.000 1.226 160 c CA -0.138 56.273 56.329 0.137 0.000 1.450 160 c CB -0.988 41.647 42.510 0.209 0.000 2.123 160 c HN 0.596 nan 8.230 nan 0.000 0.454 161 V N 8.590 128.528 119.914 0.040 0.000 2.320 161 V HA 0.309 4.429 4.120 -0.000 0.000 0.268 161 V C -2.211 173.823 176.094 -0.100 0.000 1.021 161 V CA -1.250 61.016 62.300 -0.056 0.000 0.813 161 V CB 1.159 32.843 31.823 -0.232 0.000 1.054 161 V HN 0.737 nan 8.190 nan 0.000 0.444 162 P HA 0.205 nan 4.420 nan 0.000 0.258 162 P C 1.084 178.305 177.300 -0.132 0.000 1.187 162 P CA 1.596 64.655 63.100 -0.068 0.000 0.767 162 P CB 0.518 32.199 31.700 -0.031 0.000 0.770 163 G N 2.601 111.324 108.800 -0.129 0.000 2.218 163 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.216 163 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.216 163 G C 0.410 175.196 174.900 -0.189 0.000 0.994 163 G CA -0.130 44.877 45.100 -0.154 0.000 0.637 163 G HN 0.799 nan 8.290 nan 0.000 0.505 164 A N 0.662 123.355 122.820 -0.211 0.000 2.511 164 A HA 0.612 4.932 4.320 -0.000 0.000 0.242 164 A C 1.468 178.978 177.584 -0.124 0.000 1.069 164 A CA 1.892 53.803 52.037 -0.209 0.000 0.763 164 A CB 0.286 19.172 19.000 -0.191 0.000 1.001 164 A HN 1.541 nan 8.150 nan 0.000 0.498 165 T N -0.784 113.708 114.554 -0.103 0.000 2.958 165 T HA 0.165 4.515 4.350 -0.000 0.000 0.256 165 T C 1.219 175.897 174.700 -0.037 0.000 0.983 165 T CA 0.367 62.430 62.100 -0.062 0.000 0.924 165 T CB -0.069 68.765 68.868 -0.056 0.000 1.136 165 T HN 0.376 nan 8.240 nan 0.000 0.506 166 I N 1.052 121.602 120.570 -0.033 0.000 2.494 166 I HA 0.271 4.441 4.170 -0.000 0.000 0.250 166 I C 0.635 176.755 176.117 0.004 0.000 1.112 166 I CA 0.749 62.045 61.300 -0.007 0.000 1.438 166 I CB -0.621 37.382 38.000 0.004 0.000 1.111 166 I HN 0.260 nan 8.210 nan 0.000 0.431 167 E N 1.437 121.640 120.200 0.005 0.000 2.158 167 E HA 0.207 4.557 4.350 -0.000 0.000 0.271 167 E C 0.461 177.069 176.600 0.014 0.000 0.911 167 E CA -0.224 56.188 56.400 0.021 0.000 0.767 167 E CB 2.340 32.065 29.700 0.043 0.000 1.120 167 E HN 0.181 nan 8.360 nan 0.000 0.405 168 Q N 2.651 122.461 119.800 0.016 0.000 2.124 168 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 168 Q C 1.217 177.232 176.000 0.024 0.000 0.977 168 Q CA 1.499 57.310 55.803 0.013 0.000 0.850 168 Q CB 0.217 28.963 28.738 0.013 0.000 0.901 168 Q HN 0.352 nan 8.270 nan 0.000 0.429 169 K N 0.009 120.432 120.400 0.039 0.000 2.160 169 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 169 K C 1.806 178.447 176.600 0.068 0.000 1.047 169 K CA 1.180 57.502 56.287 0.058 0.000 0.930 169 K CB -0.062 32.485 32.500 0.079 0.000 0.720 169 K HN 0.281 nan 8.250 nan 0.000 0.450 170 L N -0.266 120.993 121.223 0.059 0.000 2.465 170 L HA -0.123 4.217 4.340 -0.000 0.000 0.224 170 L C 1.433 178.318 176.870 0.025 0.000 1.145 170 L CA 0.389 55.260 54.840 0.052 0.000 0.834 170 L CB -0.050 42.023 42.059 0.023 0.000 0.944 170 L HN 0.293 nan 8.230 nan 0.000 0.451 171 c N -1.512 117.099 118.600 0.017 0.000 3.038 171 c HA 0.106 4.676 4.570 -0.000 0.000 0.279 171 c C 2.573 176.677 174.090 0.023 0.000 1.276 171 c CA -0.524 55.812 56.329 0.011 0.000 1.697 171 c CB -0.463 42.041 42.510 -0.011 0.000 2.032 171 c HN 0.435 nan 8.230 nan 0.000 0.636 172 R N 1.188 121.709 120.500 0.035 0.000 2.092 172 R HA -0.102 4.238 4.340 -0.000 0.000 0.231 172 R C 1.650 177.975 176.300 0.042 0.000 1.119 172 R CA 1.292 57.411 56.100 0.032 0.000 0.970 172 R CB 0.003 30.326 30.300 0.037 0.000 0.864 172 R HN 0.420 nan 8.270 nan 0.000 0.440 173 Q N -0.241 119.601 119.800 0.069 0.000 2.444 173 Q HA 0.045 4.385 4.340 -0.000 0.000 0.206 173 Q C 0.268 176.362 176.000 0.157 0.000 0.948 173 Q CA 0.131 55.994 55.803 0.100 0.000 0.946 173 Q CB -0.010 28.788 28.738 0.099 0.000 1.027 173 Q HN 0.294 nan 8.270 nan 0.000 0.513 174 c N 2.057 120.712 118.600 0.093 0.000 2.601 174 c HA 0.245 4.815 4.570 -0.000 0.000 0.409 174 c C 0.977 174.941 174.090 -0.209 0.000 1.293 174 c CA -0.799 55.547 56.329 0.028 0.000 2.101 174 c CB 0.110 42.622 42.510 0.004 0.000 2.639 174 c HN 0.273 nan 8.230 nan 0.000 0.592 175 K N 1.646 121.649 120.400 -0.663 0.000 2.143 175 K HA 0.600 4.920 4.320 -0.000 0.000 0.272 175 K C 0.249 176.628 176.600 -0.369 0.000 1.001 175 K CA 0.410 56.331 56.287 -0.610 0.000 0.915 175 K CB 0.655 32.512 32.500 -1.071 0.000 1.047 175 K HN 1.089 nan 8.250 nan 0.000 0.458 176 G N 2.373 111.040 108.800 -0.222 0.000 2.353 176 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.424 176 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.424 176 G C -1.533 173.306 174.900 -0.102 0.000 1.320 176 G CA -0.463 44.547 45.100 -0.151 0.000 0.995 176 G HN 0.804 nan 8.290 nan 0.000 0.580 177 D N -0.058 120.297 120.400 -0.076 0.000 2.358 177 D HA 0.389 5.029 4.640 -0.000 0.000 0.244 177 D C -1.389 174.880 176.300 -0.052 0.000 1.163 177 D CA -1.160 52.806 54.000 -0.057 0.000 0.945 177 D CB 1.182 41.955 40.800 -0.046 0.000 1.152 177 D HN 0.066 nan 8.370 nan 0.000 0.451 178 P HA -0.135 nan 4.420 nan 0.000 0.217 178 P C 1.334 178.614 177.300 -0.034 0.000 1.148 178 P CA 1.659 64.738 63.100 -0.035 0.000 0.828 178 P CB 0.149 31.833 31.700 -0.027 0.000 0.783 179 K N -0.792 119.588 120.400 -0.033 0.000 2.026 179 K HA -0.100 4.220 4.320 -0.000 0.000 0.208 179 K C 1.449 178.028 176.600 -0.035 0.000 1.048 179 K CA 2.073 58.341 56.287 -0.031 0.000 0.929 179 K CB -0.233 32.250 32.500 -0.029 0.000 0.713 179 K HN 0.253 nan 8.250 nan 0.000 0.439 180 T N -2.732 111.797 114.554 -0.042 0.000 3.058 180 T HA 0.131 4.481 4.350 -0.000 0.000 0.278 180 T C 1.096 175.763 174.700 -0.056 0.000 0.974 180 T CA -0.373 61.700 62.100 -0.045 0.000 0.893 180 T CB 0.212 69.055 68.868 -0.042 0.000 1.138 180 T HN 0.227 nan 8.240 nan 0.000 0.529 181 K N 0.340 120.701 120.400 -0.066 0.000 2.211 181 K HA -0.020 4.300 4.320 -0.000 0.000 0.204 181 K C 1.617 178.179 176.600 -0.064 0.000 1.047 181 K CA 1.231 57.466 56.287 -0.086 0.000 0.935 181 K CB -0.556 31.888 32.500 -0.093 0.000 0.728 181 K HN 0.366 nan 8.250 nan 0.000 0.452 182 c N 1.476 120.047 118.600 -0.048 0.000 2.881 182 c HA 0.537 5.107 4.570 -0.000 0.000 0.290 182 c C 0.825 174.886 174.090 -0.048 0.000 1.362 182 c CA -0.845 55.459 56.329 -0.042 0.000 1.757 182 c CB -1.386 41.100 42.510 -0.040 0.000 2.265 182 c HN 0.556 nan 8.230 nan 0.000 0.600 183 A N 0.505 123.297 122.820 -0.045 0.000 2.346 183 A HA 0.459 4.779 4.320 -0.000 0.000 0.252 183 A C 1.133 178.690 177.584 -0.046 0.000 1.089 183 A CA -0.124 51.886 52.037 -0.045 0.000 0.797 183 A CB 0.364 19.341 19.000 -0.039 0.000 1.047 183 A HN 0.591 nan 8.150 nan 0.000 0.494 184 R N 0.028 120.498 120.500 -0.050 0.000 2.285 184 R HA -0.086 4.254 4.340 -0.000 0.000 0.213 184 R C 0.386 176.663 176.300 -0.039 0.000 1.068 184 R CA 1.609 57.677 56.100 -0.053 0.000 1.004 184 R CB -0.326 29.941 30.300 -0.056 0.000 0.873 184 R HN 0.872 nan 8.270 nan 0.000 0.467 185 N N -0.956 117.727 118.700 -0.030 0.000 2.282 185 N HA 0.246 4.986 4.740 -0.000 0.000 0.240 185 N C -0.306 175.194 175.510 -0.015 0.000 1.182 185 N CA -0.105 52.933 53.050 -0.020 0.000 0.874 185 N CB 0.754 39.229 38.487 -0.019 0.000 1.126 185 N HN 0.048 nan 8.380 nan 0.000 0.516 186 A N 1.211 124.021 122.820 -0.016 0.000 2.366 186 A HA 0.295 4.615 4.320 -0.000 0.000 0.250 186 A C -0.947 176.638 177.584 0.001 0.000 1.099 186 A CA -0.938 51.087 52.037 -0.021 0.000 0.794 186 A CB -0.036 18.948 19.000 -0.027 0.000 1.056 186 A HN 0.115 nan 8.150 nan 0.000 0.499 187 P HA -0.170 nan 4.420 nan 0.000 0.216 187 P C 0.369 177.799 177.300 0.217 0.000 1.154 187 P CA 1.514 64.616 63.100 0.004 0.000 0.865 187 P CB -0.034 31.572 31.700 -0.155 0.000 0.789 188 Y N -0.772 119.534 120.300 0.009 0.000 2.495 188 Y HA 0.197 4.747 4.550 -0.000 0.000 0.293 188 Y C 1.286 177.191 175.900 0.009 0.000 1.186 188 Y CA -0.985 57.129 58.100 0.023 0.000 1.266 188 Y CB -1.315 37.152 38.460 0.012 0.000 1.101 188 Y HN -0.030 nan 8.280 nan 0.000 0.517 189 S N -0.879 114.900 115.700 0.132 0.000 2.652 189 S HA 0.705 5.175 4.470 -0.000 0.000 0.270 189 S C 0.744 175.350 174.600 0.010 0.000 1.243 189 S CA 0.010 58.236 58.200 0.044 0.000 0.999 189 S CB 1.688 64.891 63.200 0.005 0.000 0.973 189 S HN 0.647 nan 8.310 nan 0.000 0.544 190 G N 0.453 109.206 108.800 -0.078 0.000 2.828 190 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.463 190 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.463 190 G C -0.142 174.663 174.900 -0.159 0.000 1.394 190 G CA 0.199 45.205 45.100 -0.156 0.000 0.862 190 G HN 0.797 nan 8.290 nan 0.000 0.540 191 Y N 1.104 121.379 120.300 -0.041 0.000 2.163 191 Y HA -0.066 4.484 4.550 0.000 0.000 0.288 191 Y C 3.361 179.228 175.900 -0.055 0.000 1.136 191 Y CA 2.503 60.557 58.100 -0.076 0.000 1.147 191 Y CB -0.611 37.763 38.460 -0.143 0.000 0.987 191 Y HN 0.773 nan 8.280 nan 0.000 0.509 192 S N -0.865 114.915 115.700 0.134 0.000 2.368 192 S HA -0.118 4.352 4.470 -0.000 0.000 0.224 192 S C 2.375 177.066 174.600 0.152 0.000 1.029 192 S CA 1.050 59.313 58.200 0.105 0.000 0.988 192 S CB -1.259 62.042 63.200 0.168 0.000 0.838 192 S HN 0.441 nan 8.310 nan 0.000 0.462 193 G N 1.372 110.284 108.800 0.186 0.000 2.408 193 G HA2 0.155 4.115 3.960 -0.000 0.000 0.217 193 G HA3 0.155 4.115 3.960 -0.000 0.000 0.217 193 G C 1.625 176.520 174.900 -0.009 0.000 1.150 193 G CA 0.659 45.887 45.100 0.214 0.000 0.776 193 G HN 0.744 nan 8.290 nan 0.000 0.542 194 A N 0.426 123.223 122.820 -0.039 0.000 1.930 194 A HA 0.100 4.420 4.320 -0.000 0.000 0.217 194 A C 2.123 179.587 177.584 -0.200 0.000 1.175 194 A CA 1.442 53.402 52.037 -0.127 0.000 0.627 194 A CB -0.511 18.454 19.000 -0.059 0.000 0.815 194 A HN 0.380 nan 8.150 nan 0.000 0.443 195 F N 0.668 120.449 119.950 -0.281 0.000 2.134 195 F HA -0.174 4.353 4.527 -0.000 0.000 0.299 195 F C 2.160 177.703 175.800 -0.430 0.000 1.097 195 F CA 2.165 59.937 58.000 -0.382 0.000 1.264 195 F CB -0.602 38.134 39.000 -0.439 0.000 1.001 195 F HN 0.427 nan 8.300 nan 0.000 0.479 196 H N -1.926 116.929 119.070 -0.360 0.000 2.423 196 H HA -0.158 4.398 4.556 -0.000 0.000 0.297 196 H C 2.546 177.505 175.328 -0.615 0.000 1.075 196 H CA 1.464 57.273 56.048 -0.398 0.000 1.342 196 H CB -0.678 29.035 29.762 -0.081 0.000 1.395 196 H HN 0.468 nan 8.280 nan 0.000 0.530 197 c N 0.457 118.517 118.600 -0.901 0.000 2.413 197 c HA -0.126 4.444 4.570 -0.000 0.000 0.276 197 c C 2.616 176.401 174.090 -0.507 0.000 1.248 197 c CA 0.987 56.638 56.329 -1.131 0.000 1.742 197 c CB -1.145 40.749 42.510 -1.026 0.000 2.017 197 c HN 0.592 nan 8.230 nan 0.000 0.481 198 L N 1.527 122.475 121.223 -0.458 0.000 2.027 198 L HA -0.045 4.295 4.340 -0.000 0.000 0.206 198 L C 2.599 179.307 176.870 -0.269 0.000 1.074 198 L CA 2.299 56.946 54.840 -0.321 0.000 0.745 198 L CB -1.065 40.802 42.059 -0.321 0.000 0.898 198 L HN 0.365 nan 8.230 nan 0.000 0.433 199 K N -0.728 119.411 120.400 -0.435 0.000 2.097 199 K HA -0.180 4.140 4.320 -0.000 0.000 0.206 199 K C 1.075 177.605 176.600 -0.116 0.000 1.049 199 K CA 1.682 57.808 56.287 -0.269 0.000 0.933 199 K CB -0.121 32.140 32.500 -0.398 0.000 0.717 199 K HN 0.410 nan 8.250 nan 0.000 0.442 200 D N -0.685 119.651 120.400 -0.107 0.000 2.336 200 D HA 0.040 4.680 4.640 -0.000 0.000 0.229 200 D C 0.882 177.177 176.300 -0.008 0.000 1.061 200 D CA 0.901 54.896 54.000 -0.009 0.000 0.875 200 D CB 0.448 41.299 40.800 0.085 0.000 0.904 200 D HN 0.518 nan 8.370 nan 0.000 0.525 201 G N 1.474 110.247 108.800 -0.045 0.000 2.162 201 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.260 201 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.260 201 G C 1.298 176.188 174.900 -0.016 0.000 0.976 201 G CA 0.224 45.309 45.100 -0.026 0.000 0.655 201 G HN 0.213 nan 8.290 nan 0.000 0.533 202 K N 0.453 120.846 120.400 -0.012 0.000 2.439 202 K HA 0.196 4.516 4.320 -0.000 0.000 0.197 202 K C 1.367 177.957 176.600 -0.017 0.000 1.041 202 K CA 1.053 57.356 56.287 0.026 0.000 0.970 202 K CB 0.120 32.703 32.500 0.140 0.000 0.773 202 K HN 0.818 nan 8.250 nan 0.000 0.479 203 G N 0.139 108.896 108.800 -0.073 0.000 2.659 203 G HA2 0.253 4.213 3.960 -0.000 0.000 0.296 203 G HA3 0.253 4.213 3.960 -0.000 0.000 0.296 203 G C -0.514 174.335 174.900 -0.084 0.000 1.369 203 G CA -0.522 44.520 45.100 -0.095 0.000 0.937 203 G HN -0.210 nan 8.290 nan 0.000 0.485 204 D N -0.730 119.625 120.400 -0.075 0.000 2.249 204 D HA 0.041 4.681 4.640 -0.000 0.000 0.205 204 D C 0.939 177.282 176.300 0.072 0.000 0.962 204 D CA 1.143 55.147 54.000 0.008 0.000 0.860 204 D CB 0.790 41.532 40.800 -0.097 0.000 0.955 204 D HN 0.183 nan 8.370 nan 0.000 0.505 205 V N -0.046 119.796 119.914 -0.120 0.000 2.841 205 V HA 0.737 4.857 4.120 -0.000 0.000 0.310 205 V C -0.510 175.282 176.094 -0.505 0.000 1.090 205 V CA -1.341 60.781 62.300 -0.297 0.000 0.930 205 V CB 2.013 33.504 31.823 -0.553 0.000 1.014 205 V HN 0.002 nan 8.190 nan 0.000 0.425 206 A N 2.849 125.356 122.820 -0.521 0.000 2.342 206 A HA 0.908 5.228 4.320 -0.000 0.000 0.323 206 A C -1.240 175.987 177.584 -0.595 0.000 1.125 206 A CA -0.362 51.387 52.037 -0.480 0.000 0.785 206 A CB 0.838 19.686 19.000 -0.254 0.000 1.221 206 A HN 0.647 nan 8.150 nan 0.000 0.463 207 F N 2.767 122.534 119.950 -0.305 0.000 2.313 207 F HA 0.469 4.996 4.527 0.000 0.000 0.369 207 F C 0.722 176.462 175.800 -0.100 0.000 1.109 207 F CA -0.119 57.718 58.000 -0.271 0.000 1.132 207 F CB 1.216 40.002 39.000 -0.356 0.000 1.291 207 F HN 0.534 nan 8.300 nan 0.000 0.496 208 V N 0.197 120.173 119.914 0.104 0.000 3.426 208 V HA 0.684 4.804 4.120 -0.000 0.000 0.305 208 V C -0.667 175.516 176.094 0.150 0.000 1.350 208 V CA -1.275 61.147 62.300 0.203 0.000 1.013 208 V CB 1.773 33.674 31.823 0.129 0.000 1.191 208 V HN 0.467 nan 8.190 nan 0.000 0.479 209 K N -0.903 119.462 120.400 -0.059 0.000 2.280 209 K HA 0.504 4.824 4.320 -0.000 0.000 0.234 209 K C 0.863 177.372 176.600 -0.150 0.000 1.028 209 K CA 0.089 56.308 56.287 -0.113 0.000 0.882 209 K CB 1.261 33.444 32.500 -0.529 0.000 1.194 209 K HN 0.938 nan 8.250 nan 0.000 0.458 210 H N -1.634 117.365 119.070 -0.119 0.000 2.543 210 H HA -0.063 4.493 4.556 -0.000 0.000 0.286 210 H C 0.935 176.064 175.328 -0.331 0.000 1.037 210 H CA 1.677 57.585 56.048 -0.234 0.000 1.250 210 H CB -0.237 29.252 29.762 -0.455 0.000 1.373 210 H HN 0.745 nan 8.280 nan 0.000 0.580 211 T N -4.386 109.689 114.554 -0.798 0.000 3.040 211 T HA 0.072 4.422 4.350 -0.000 0.000 0.250 211 T C 1.643 176.047 174.700 -0.493 0.000 1.058 211 T CA 0.357 62.067 62.100 -0.650 0.000 0.988 211 T CB -0.204 68.235 68.868 -0.715 0.000 0.993 211 T HN 0.320 nan 8.240 nan 0.000 0.519 212 T N 2.488 116.748 114.554 -0.490 0.000 2.684 212 T HA -0.094 4.256 4.350 -0.000 0.000 0.267 212 T C 2.037 176.368 174.700 -0.613 0.000 1.036 212 T CA 1.431 63.245 62.100 -0.477 0.000 1.148 212 T CB -0.584 68.068 68.868 -0.360 0.000 0.863 212 T HN 0.249 nan 8.240 nan 0.000 0.436 213 V N 2.177 121.729 119.914 -0.604 0.000 2.427 213 V HA -0.141 3.979 4.120 -0.000 0.000 0.248 213 V C 2.554 178.357 176.094 -0.486 0.000 1.051 213 V CA 1.365 63.216 62.300 -0.748 0.000 1.048 213 V CB -0.622 30.918 31.823 -0.473 0.000 0.666 213 V HN 0.416 nan 8.190 nan 0.000 0.456 214 N N 0.226 118.730 118.700 -0.327 0.000 2.104 214 N HA -0.174 4.566 4.740 -0.000 0.000 0.190 214 N C 1.891 177.259 175.510 -0.237 0.000 1.024 214 N CA 1.577 54.490 53.050 -0.228 0.000 0.853 214 N CB -0.142 38.235 38.487 -0.184 0.000 1.008 214 N HN 0.597 nan 8.380 nan 0.000 0.424 215 E N -0.042 119.980 120.200 -0.296 0.000 2.047 215 E HA -0.036 4.314 4.350 -0.000 0.000 0.191 215 E C 1.340 177.801 176.600 -0.232 0.000 0.987 215 E CA 0.716 56.968 56.400 -0.248 0.000 0.799 215 E CB 0.004 29.541 29.700 -0.271 0.000 0.752 215 E HN 0.414 nan 8.360 nan 0.000 0.449 216 N N -0.454 118.029 118.700 -0.361 0.000 2.395 216 N HA 0.030 4.770 4.740 -0.000 0.000 0.175 216 N C 0.203 175.582 175.510 -0.219 0.000 1.029 216 N CA 0.624 53.479 53.050 -0.326 0.000 0.897 216 N CB 0.931 39.060 38.487 -0.598 0.000 0.991 216 N HN -0.041 nan 8.380 nan 0.000 0.441 217 A N 1.155 123.808 122.820 -0.277 0.000 3.415 217 A HA 0.280 4.600 4.320 -0.000 0.000 0.244 217 A C -1.910 175.643 177.584 -0.051 0.000 0.988 217 A CA -0.765 51.235 52.037 -0.063 0.000 0.991 217 A CB 0.642 19.695 19.000 0.088 0.000 1.240 217 A HN -0.087 nan 8.150 nan 0.000 0.541 218 P HA -0.167 nan 4.420 nan 0.000 0.220 218 P C 0.410 177.711 177.300 0.001 0.000 1.148 218 P CA 1.664 64.737 63.100 -0.044 0.000 0.803 218 P CB 0.127 31.797 31.700 -0.050 0.000 0.782 219 D N -1.068 119.344 120.400 0.020 0.000 2.340 219 D HA -0.067 4.573 4.640 -0.000 0.000 0.220 219 D C 1.320 177.655 176.300 0.059 0.000 1.039 219 D CA 0.480 54.501 54.000 0.034 0.000 0.866 219 D CB -0.632 40.187 40.800 0.031 0.000 0.913 219 D HN 0.267 nan 8.370 nan 0.000 0.523 220 Q N -0.334 119.525 119.800 0.098 0.000 2.110 220 Q HA 0.229 4.569 4.340 -0.000 0.000 0.232 220 Q C 1.048 177.172 176.000 0.208 0.000 0.810 220 Q CA -0.288 55.601 55.803 0.143 0.000 1.083 220 Q CB 0.810 29.677 28.738 0.215 0.000 1.193 220 Q HN 0.094 nan 8.270 nan 0.000 0.471 221 K N 0.990 121.485 120.400 0.158 0.000 2.127 221 K HA -0.237 4.083 4.320 -0.000 0.000 0.208 221 K C 1.123 177.821 176.600 0.163 0.000 1.047 221 K CA 2.086 58.481 56.287 0.180 0.000 0.927 221 K CB -0.074 32.477 32.500 0.086 0.000 0.716 221 K HN 0.410 nan 8.250 nan 0.000 0.450 222 D N 0.518 120.964 120.400 0.077 0.000 2.309 222 D HA -0.160 4.480 4.640 -0.000 0.000 0.212 222 D C 0.898 177.173 176.300 -0.043 0.000 0.968 222 D CA 0.952 54.964 54.000 0.021 0.000 0.882 222 D CB -0.122 40.681 40.800 0.006 0.000 0.918 222 D HN 0.339 nan 8.370 nan 0.000 0.503 223 E N -1.200 118.922 120.200 -0.130 0.000 2.479 223 E HA 0.061 4.411 4.350 -0.000 0.000 0.193 223 E C -0.526 175.720 176.600 -0.589 0.000 1.049 223 E CA 0.050 56.219 56.400 -0.385 0.000 0.870 223 E CB 0.198 29.576 29.700 -0.537 0.000 0.944 223 E HN 0.404 nan 8.360 nan 0.000 0.492 224 Y N 0.052 120.368 120.300 0.027 0.000 2.576 224 Y HA 0.451 5.001 4.550 0.000 0.000 0.346 224 Y C 0.141 176.046 175.900 0.010 0.000 1.018 224 Y CA -1.025 57.091 58.100 0.027 0.000 1.050 224 Y CB 1.803 40.304 38.460 0.069 0.000 1.280 224 Y HN -0.223 nan 8.280 nan 0.000 0.474 225 E N 0.908 121.203 120.200 0.158 0.000 2.433 225 E HA 0.618 4.968 4.350 -0.000 0.000 0.273 225 E C -1.674 174.972 176.600 0.076 0.000 0.950 225 E CA -1.005 55.443 56.400 0.080 0.000 0.796 225 E CB 2.779 32.487 29.700 0.013 0.000 1.330 225 E HN 0.409 nan 8.360 nan 0.000 0.455 226 L N 1.778 123.042 121.223 0.069 0.000 2.317 226 L HA 0.442 4.782 4.340 -0.000 0.000 0.281 226 L C -0.539 176.390 176.870 0.098 0.000 1.024 226 L CA -0.766 54.129 54.840 0.091 0.000 0.810 226 L CB 0.958 43.094 42.059 0.128 0.000 1.240 226 L HN 0.329 nan 8.230 nan 0.000 0.427 227 L N 2.855 124.165 121.223 0.145 0.000 2.278 227 L HA 0.297 4.637 4.340 -0.000 0.000 0.287 227 L C -0.372 176.711 176.870 0.354 0.000 1.072 227 L CA -0.331 54.633 54.840 0.206 0.000 0.819 227 L CB 0.972 43.203 42.059 0.288 0.000 1.176 227 L HN 0.749 nan 8.230 nan 0.000 0.435 228 c N 3.645 122.376 118.600 0.219 0.000 2.382 228 c HA 0.233 4.803 4.570 -0.000 0.000 0.363 228 c C 1.904 176.025 174.090 0.051 0.000 1.213 228 c CA -0.841 55.589 56.329 0.167 0.000 2.363 228 c CB 1.056 43.620 42.510 0.090 0.000 2.397 228 c HN 0.789 nan 8.230 nan 0.000 0.573 229 L N 1.372 122.524 121.223 -0.119 0.000 2.376 229 L HA -0.075 4.265 4.340 -0.000 0.000 0.219 229 L C 1.807 178.617 176.870 -0.100 0.000 1.133 229 L CA 1.198 55.890 54.840 -0.246 0.000 0.816 229 L CB -0.410 41.420 42.059 -0.383 0.000 0.933 229 L HN 0.819 nan 8.230 nan 0.000 0.449 230 D N -1.112 119.265 120.400 -0.038 0.000 2.340 230 D HA 0.045 4.685 4.640 -0.000 0.000 0.220 230 D C 1.448 177.752 176.300 0.006 0.000 1.039 230 D CA 0.818 54.810 54.000 -0.012 0.000 0.866 230 D CB 0.394 41.192 40.800 -0.004 0.000 0.913 230 D HN 0.199 nan 8.370 nan 0.000 0.523 231 G N -0.155 108.657 108.800 0.020 0.000 2.201 231 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.212 231 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.212 231 G C 0.415 175.336 174.900 0.035 0.000 0.994 231 G CA 0.194 45.316 45.100 0.036 0.000 0.644 231 G HN 0.747 nan 8.290 nan 0.000 0.508 232 S N -0.290 115.428 115.700 0.030 0.000 2.681 232 S HA 0.838 5.308 4.470 -0.000 0.000 0.270 232 S C 0.130 174.747 174.600 0.028 0.000 1.209 232 S CA -0.476 57.738 58.200 0.023 0.000 0.988 232 S CB 1.876 65.087 63.200 0.018 0.000 1.006 232 S HN 0.544 nan 8.310 nan 0.000 0.558 233 R N 0.284 120.790 120.500 0.011 0.000 2.740 233 R HA 0.581 4.921 4.340 -0.000 0.000 0.282 233 R C -0.700 175.608 176.300 0.014 0.000 0.969 233 R CA -0.637 55.467 56.100 0.007 0.000 0.918 233 R CB 1.821 32.100 30.300 -0.035 0.000 1.175 233 R HN 0.713 nan 8.270 nan 0.000 0.464 234 Q N 1.058 120.875 119.800 0.029 0.000 2.501 234 Q HA 0.408 4.748 4.340 -0.000 0.000 0.288 234 Q C -2.623 173.397 176.000 0.034 0.000 1.051 234 Q CA -2.291 53.526 55.803 0.024 0.000 0.788 234 Q CB 2.966 31.718 28.738 0.024 0.000 1.469 234 Q HN 0.299 nan 8.270 nan 0.000 0.416 235 P HA -0.067 nan 4.420 nan 0.000 0.268 235 P C 0.485 177.824 177.300 0.066 0.000 1.208 235 P CA 0.050 63.175 63.100 0.041 0.000 0.777 235 P CB 0.592 32.307 31.700 0.025 0.000 0.875 236 V N 1.511 121.478 119.914 0.088 0.000 2.453 236 V HA -0.235 3.885 4.120 -0.000 0.000 0.252 236 V C 1.390 177.582 176.094 0.164 0.000 1.068 236 V CA 2.035 64.404 62.300 0.115 0.000 1.070 236 V CB -0.892 30.988 31.823 0.096 0.000 0.664 236 V HN 0.608 nan 8.190 nan 0.000 0.461 237 D N -0.129 120.341 120.400 0.117 0.000 2.363 237 D HA -0.038 4.602 4.640 -0.000 0.000 0.220 237 D C 0.990 177.272 176.300 -0.031 0.000 0.994 237 D CA 0.455 54.527 54.000 0.119 0.000 0.890 237 D CB -0.242 40.593 40.800 0.057 0.000 0.906 237 D HN 0.435 nan 8.370 nan 0.000 0.530 238 N N 0.448 119.127 118.700 -0.035 0.000 2.389 238 N HA 0.005 4.745 4.740 -0.000 0.000 0.237 238 N C 0.944 176.351 175.510 -0.171 0.000 1.148 238 N CA -0.182 52.779 53.050 -0.148 0.000 0.854 238 N CB -0.475 37.972 38.487 -0.066 0.000 1.115 238 N HN 0.402 nan 8.380 nan 0.000 0.492 239 Y N -0.386 119.874 120.300 -0.067 0.000 2.333 239 Y HA 0.012 4.562 4.550 -0.000 0.000 0.290 239 Y C 1.562 177.286 175.900 -0.294 0.000 1.144 239 Y CA 0.825 58.861 58.100 -0.108 0.000 1.228 239 Y CB -0.250 38.171 38.460 -0.066 0.000 0.985 239 Y HN -0.079 nan 8.280 nan 0.000 0.542 240 K N 0.342 120.283 120.400 -0.765 0.000 2.211 240 K HA -0.061 4.259 4.320 -0.000 0.000 0.203 240 K C 1.532 177.962 176.600 -0.283 0.000 1.050 240 K CA 1.694 57.611 56.287 -0.617 0.000 0.945 240 K CB -0.226 31.926 32.500 -0.580 0.000 0.732 240 K HN 0.585 nan 8.250 nan 0.000 0.451 241 T N -3.121 111.317 114.554 -0.194 0.000 3.092 241 T HA 0.143 4.493 4.350 -0.000 0.000 0.258 241 T C 0.388 175.079 174.700 -0.015 0.000 1.031 241 T CA -0.534 61.517 62.100 -0.083 0.000 0.925 241 T CB -0.081 68.742 68.868 -0.075 0.000 1.036 241 T HN 0.114 nan 8.240 nan 0.000 0.544 242 c N 3.368 121.980 118.600 0.019 0.000 3.493 242 c HA 0.668 5.238 4.570 -0.000 0.000 0.228 242 c C -0.882 173.336 174.090 0.214 0.000 1.227 242 c CA -0.832 55.560 56.329 0.106 0.000 1.291 242 c CB -1.743 40.824 42.510 0.094 0.000 1.820 242 c HN 0.808 nan 8.230 nan 0.000 0.547 243 N N 0.011 118.865 118.700 0.256 0.000 2.416 243 N HA 0.614 5.354 4.740 -0.000 0.000 0.276 243 N C -0.238 175.557 175.510 0.474 0.000 1.261 243 N CA -0.776 52.518 53.050 0.407 0.000 0.790 243 N CB 0.681 39.392 38.487 0.374 0.000 1.554 243 N HN 0.226 nan 8.380 nan 0.000 0.481 244 W N 0.395 121.817 121.300 0.204 0.000 2.812 244 W HA 0.629 5.289 4.660 -0.000 0.000 0.263 244 W C 0.133 176.745 176.519 0.156 0.000 1.284 244 W CA 0.667 58.115 57.345 0.171 0.000 1.430 244 W CB -0.130 29.436 29.460 0.176 0.000 1.088 244 W HN 0.831 nan 8.180 nan 0.000 0.623 245 A N -0.248 122.807 122.820 0.392 0.000 2.590 245 A HA 0.531 4.851 4.320 -0.000 0.000 0.294 245 A C -1.120 176.611 177.584 0.245 0.000 1.046 245 A CA -0.997 51.209 52.037 0.282 0.000 0.684 245 A CB 0.745 19.903 19.000 0.263 0.000 1.279 245 A HN -0.023 nan 8.150 nan 0.000 0.415 246 R N 1.357 121.936 120.500 0.132 0.000 2.308 246 R HA 0.587 4.927 4.340 -0.000 0.000 0.305 246 R C -1.349 174.788 176.300 -0.271 0.000 1.053 246 R CA -0.222 55.794 56.100 -0.140 0.000 0.957 246 R CB 0.860 31.078 30.300 -0.137 0.000 1.022 246 R HN 0.508 nan 8.270 nan 0.000 0.461 247 V N 4.791 124.405 119.914 -0.501 0.000 2.347 247 V HA 0.352 4.472 4.120 -0.000 0.000 0.280 247 V C 0.511 176.270 176.094 -0.560 0.000 1.021 247 V CA -0.672 61.241 62.300 -0.645 0.000 0.847 247 V CB 1.022 32.295 31.823 -0.918 0.000 0.990 247 V HN 1.003 nan 8.190 nan 0.000 0.444 248 A N 4.541 127.055 122.820 -0.511 0.000 2.429 248 A HA 0.689 5.009 4.320 -0.000 0.000 0.242 248 A C 0.870 178.396 177.584 -0.098 0.000 1.088 248 A CA 0.420 52.232 52.037 -0.375 0.000 0.784 248 A CB 0.227 18.854 19.000 -0.622 0.000 1.038 248 A HN 1.325 nan 8.150 nan 0.000 0.501 249 A N 0.272 123.130 122.820 0.063 0.000 2.386 249 A HA 0.390 4.710 4.320 -0.000 0.000 0.246 249 A C 0.361 178.210 177.584 0.443 0.000 1.089 249 A CA -0.178 52.049 52.037 0.318 0.000 0.790 249 A CB -0.355 18.756 19.000 0.186 0.000 1.042 249 A HN 0.901 nan 8.150 nan 0.000 0.497 250 H N -0.409 118.856 119.070 0.324 0.000 2.815 250 H HA 0.362 4.918 4.556 -0.000 0.000 0.350 250 H C 0.410 175.888 175.328 0.250 0.000 1.080 250 H CA 0.471 56.681 56.048 0.271 0.000 1.433 250 H CB 0.723 30.661 29.762 0.293 0.000 1.432 250 H HN 0.793 nan 8.280 nan 0.000 0.592 251 A N 3.059 126.040 122.820 0.269 0.000 2.386 251 A HA 0.385 4.705 4.320 -0.000 0.000 0.311 251 A C -0.504 177.161 177.584 0.136 0.000 1.068 251 A CA -0.740 51.367 52.037 0.116 0.000 0.743 251 A CB 1.211 20.082 19.000 -0.214 0.000 1.258 251 A HN 0.480 nan 8.150 nan 0.000 0.429 252 V N 2.966 122.994 119.914 0.191 0.000 2.479 252 V HA 0.324 4.444 4.120 -0.000 0.000 0.281 252 V C 0.590 176.705 176.094 0.035 0.000 1.031 252 V CA -0.012 62.401 62.300 0.189 0.000 1.038 252 V CB 0.428 32.466 31.823 0.358 0.000 0.981 252 V HN 0.843 nan 8.190 nan 0.000 0.478 253 V N 2.740 122.635 119.914 -0.032 0.000 2.713 253 V HA 1.059 5.179 4.120 -0.000 0.000 0.307 253 V C 0.064 176.109 176.094 -0.081 0.000 1.052 253 V CA -0.357 61.911 62.300 -0.054 0.000 0.967 253 V CB 1.454 33.253 31.823 -0.040 0.000 1.019 253 V HN 1.134 nan 8.190 nan 0.000 0.459 254 A N 2.912 125.699 122.820 -0.054 0.000 2.602 254 A HA 0.763 5.083 4.320 -0.000 0.000 0.290 254 A C -0.447 177.121 177.584 -0.027 0.000 1.114 254 A CA -1.214 50.791 52.037 -0.053 0.000 0.683 254 A CB 1.357 20.342 19.000 -0.024 0.000 1.281 254 A HN 0.891 nan 8.150 nan 0.000 0.416 255 R N 0.544 121.032 120.500 -0.021 0.000 2.543 255 R HA 0.235 4.575 4.340 -0.000 0.000 0.277 255 R C -0.959 175.343 176.300 0.003 0.000 1.074 255 R CA -0.206 55.892 56.100 -0.003 0.000 1.076 255 R CB 0.440 30.739 30.300 -0.001 0.000 0.993 255 R HN 0.688 nan 8.270 nan 0.000 0.459 256 D N 2.671 123.075 120.400 0.007 0.000 2.383 256 D HA 0.050 4.690 4.640 -0.000 0.000 0.245 256 D C -0.939 175.367 176.300 0.010 0.000 1.263 256 D CA 0.155 54.159 54.000 0.007 0.000 0.936 256 D CB 0.202 41.005 40.800 0.005 0.000 1.053 256 D HN 0.478 nan 8.370 nan 0.000 0.507 257 D N 0.927 121.336 120.400 0.014 0.000 2.713 257 D HA 0.034 4.674 4.640 -0.000 0.000 0.306 257 D C 0.801 177.114 176.300 0.023 0.000 1.299 257 D CA -0.724 53.285 54.000 0.015 0.000 0.823 257 D CB -0.082 40.725 40.800 0.012 0.000 1.353 257 D HN 0.166 nan 8.370 nan 0.000 0.447 258 N N 0.192 118.905 118.700 0.023 0.000 2.417 258 N HA -0.229 4.510 4.740 -0.000 0.000 0.187 258 N C 0.987 176.521 175.510 0.040 0.000 1.027 258 N CA 0.807 53.875 53.050 0.030 0.000 0.891 258 N CB -0.091 38.410 38.487 0.025 0.000 0.956 258 N HN 0.478 nan 8.380 nan 0.000 0.442 259 K N 0.632 121.054 120.400 0.038 0.000 2.486 259 K HA 0.095 4.415 4.320 -0.000 0.000 0.194 259 K C 1.545 178.190 176.600 0.075 0.000 1.033 259 K CA -0.004 56.312 56.287 0.048 0.000 1.004 259 K CB 0.239 32.758 32.500 0.031 0.000 0.798 259 K HN -0.042 nan 8.250 nan 0.000 0.495 260 V N 1.785 121.744 119.914 0.076 0.000 2.287 260 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 260 V C 2.014 178.211 176.094 0.170 0.000 1.053 260 V CA 1.793 64.158 62.300 0.109 0.000 1.027 260 V CB -0.340 31.530 31.823 0.077 0.000 0.646 260 V HN 0.373 nan 8.190 nan 0.000 0.447 261 E N -0.098 120.191 120.200 0.149 0.000 2.160 261 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 261 E C 1.929 178.646 176.600 0.196 0.000 0.991 261 E CA 1.293 57.807 56.400 0.190 0.000 0.810 261 E CB -0.358 29.423 29.700 0.135 0.000 0.742 261 E HN 0.655 nan 8.360 nan 0.000 0.466 262 D N 0.515 121.006 120.400 0.151 0.000 2.123 262 D HA -0.034 4.606 4.640 -0.000 0.000 0.200 262 D C 2.213 178.626 176.300 0.189 0.000 0.976 262 D CA 0.487 54.571 54.000 0.140 0.000 0.831 262 D CB -0.079 40.778 40.800 0.096 0.000 0.974 262 D HN 0.202 nan 8.370 nan 0.000 0.469 263 I N 0.440 121.135 120.570 0.208 0.000 2.179 263 I HA -0.224 3.946 4.170 -0.000 0.000 0.242 263 I C 2.604 178.930 176.117 0.348 0.000 1.088 263 I CA 0.932 62.406 61.300 0.290 0.000 1.357 263 I CB -0.223 37.927 38.000 0.250 0.000 1.051 263 I HN 0.191 nan 8.210 nan 0.000 0.409 264 W N 1.758 123.170 121.300 0.185 0.000 2.358 264 W HA -0.208 4.452 4.660 -0.000 0.000 0.303 264 W C 2.547 179.153 176.519 0.145 0.000 1.208 264 W CA 1.603 59.042 57.345 0.157 0.000 1.274 264 W CB -0.082 29.438 29.460 0.099 0.000 1.138 264 W HN 0.083 nan 8.180 nan 0.000 0.515 265 S N 0.841 116.536 115.700 -0.007 0.000 2.383 265 S HA -0.242 4.228 4.470 -0.000 0.000 0.229 265 S C 1.427 175.971 174.600 -0.093 0.000 1.030 265 S CA 1.704 59.850 58.200 -0.089 0.000 1.002 265 S CB -0.935 62.295 63.200 0.050 0.000 0.829 265 S HN 0.377 nan 8.310 nan 0.000 0.467 266 F N 2.069 121.962 119.950 -0.095 0.000 2.075 266 F HA -0.067 4.460 4.527 0.000 0.000 0.297 266 F C 1.825 177.540 175.800 -0.141 0.000 1.113 266 F CA 1.053 59.015 58.000 -0.063 0.000 1.218 266 F CB -0.544 38.480 39.000 0.041 0.000 0.984 266 F HN 0.079 nan 8.300 nan 0.000 0.472 267 L N -0.117 120.948 121.223 -0.265 0.000 2.083 267 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 267 L C 2.823 179.319 176.870 -0.624 0.000 1.083 267 L CA 1.985 56.574 54.840 -0.419 0.000 0.752 267 L CB -1.542 40.441 42.059 -0.126 0.000 0.899 267 L HN 0.346 nan 8.230 nan 0.000 0.433 268 S N -1.014 114.186 115.700 -0.834 0.000 2.368 268 S HA -0.222 4.248 4.470 -0.000 0.000 0.224 268 S C 2.122 176.475 174.600 -0.412 0.000 1.029 268 S CA 1.551 59.328 58.200 -0.705 0.000 0.988 268 S CB -0.058 62.645 63.200 -0.828 0.000 0.838 268 S HN 0.342 nan 8.310 nan 0.000 0.462 269 K N 1.568 121.738 120.400 -0.383 0.000 2.062 269 K HA 0.225 4.545 4.320 -0.000 0.000 0.205 269 K C 2.009 178.391 176.600 -0.364 0.000 1.051 269 K CA 1.469 57.572 56.287 -0.307 0.000 0.941 269 K CB -0.954 31.400 32.500 -0.242 0.000 0.719 269 K HN 0.286 nan 8.250 nan 0.000 0.440 270 A N 1.273 123.803 122.820 -0.484 0.000 1.883 270 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 270 A C 2.155 179.570 177.584 -0.281 0.000 1.186 270 A CA 2.097 53.891 52.037 -0.406 0.000 0.624 270 A CB -0.829 17.768 19.000 -0.672 0.000 0.822 270 A HN 0.682 nan 8.150 nan 0.000 0.444 271 Q N -1.135 118.478 119.800 -0.312 0.000 2.230 271 Q HA -0.071 4.269 4.340 -0.000 0.000 0.202 271 Q C 2.008 177.908 176.000 -0.166 0.000 0.963 271 Q CA 1.708 57.384 55.803 -0.212 0.000 0.866 271 Q CB -0.451 28.216 28.738 -0.118 0.000 0.931 271 Q HN 0.465 nan 8.270 nan 0.000 0.452 272 S N 0.596 116.170 115.700 -0.211 0.000 2.382 272 S HA -0.161 4.309 4.470 -0.000 0.000 0.228 272 S C 1.371 175.811 174.600 -0.267 0.000 1.027 272 S CA 1.568 59.654 58.200 -0.190 0.000 0.991 272 S CB -0.237 62.851 63.200 -0.187 0.000 0.823 272 S HN 0.507 nan 8.310 nan 0.000 0.469 273 D N -0.429 119.707 120.400 -0.440 0.000 2.216 273 D HA 0.092 4.732 4.640 -0.000 0.000 0.208 273 D C 0.392 176.222 176.300 -0.784 0.000 0.960 273 D CA 0.834 54.391 54.000 -0.737 0.000 0.861 273 D CB -0.039 40.005 40.800 -1.260 0.000 0.985 273 D HN 0.478 nan 8.370 nan 0.000 0.493 274 F N 0.542 120.410 119.950 -0.138 0.000 2.735 274 F HA 0.361 4.888 4.527 -0.000 0.000 0.304 274 F C 1.403 177.080 175.800 -0.204 0.000 1.119 274 F CA -0.790 57.123 58.000 -0.145 0.000 1.280 274 F CB 0.306 39.300 39.000 -0.010 0.000 0.994 274 F HN -0.239 nan 8.300 nan 0.000 0.520 275 G N 0.046 108.820 108.800 -0.043 0.000 2.485 275 G HA2 0.161 4.121 3.960 -0.000 0.000 0.260 275 G HA3 0.161 4.121 3.960 -0.000 0.000 0.260 275 G C 1.205 176.203 174.900 0.165 0.000 1.459 275 G CA 0.066 45.208 45.100 0.070 0.000 1.060 275 G HN 0.035 nan 8.290 nan 0.000 0.546 276 V N 0.614 120.682 119.914 0.257 0.000 2.469 276 V HA -0.099 4.021 4.120 -0.000 0.000 0.251 276 V C 1.934 178.121 176.094 0.156 0.000 1.064 276 V CA 2.769 65.205 62.300 0.228 0.000 1.066 276 V CB -0.483 31.433 31.823 0.155 0.000 0.667 276 V HN 0.785 nan 8.190 nan 0.000 0.461 277 D N -1.139 119.315 120.400 0.089 0.000 2.388 277 D HA 0.068 4.708 4.640 -0.000 0.000 0.221 277 D C 0.876 177.187 176.300 0.019 0.000 1.133 277 D CA 0.090 54.124 54.000 0.056 0.000 0.831 277 D CB -0.498 40.321 40.800 0.031 0.000 0.962 277 D HN 0.356 nan 8.370 nan 0.000 0.502 278 T N 0.571 115.117 114.554 -0.013 0.000 2.940 278 T HA 0.005 4.355 4.350 -0.000 0.000 0.309 278 T C 1.107 175.773 174.700 -0.056 0.000 1.056 278 T CA -0.080 61.972 62.100 -0.079 0.000 1.137 278 T CB 0.632 69.415 68.868 -0.142 0.000 0.976 278 T HN -0.032 nan 8.240 nan 0.000 0.547 279 K N 2.650 123.026 120.400 -0.040 0.000 2.404 279 K HA 0.139 4.459 4.320 -0.000 0.000 0.194 279 K C 1.070 177.673 176.600 0.004 0.000 1.023 279 K CA -0.085 56.198 56.287 -0.007 0.000 1.094 279 K CB 0.207 32.705 32.500 -0.004 0.000 0.841 279 K HN 0.446 nan 8.250 nan 0.000 0.523 280 S N 2.219 117.921 115.700 0.003 0.000 2.645 280 S HA 0.014 4.484 4.470 -0.000 0.000 0.266 280 S C 1.064 175.685 174.600 0.034 0.000 1.258 280 S CA -0.401 57.847 58.200 0.081 0.000 0.990 280 S CB 0.987 64.354 63.200 0.279 0.000 0.967 280 S HN 0.341 nan 8.310 nan 0.000 0.556 281 D N 0.974 121.427 120.400 0.089 0.000 2.224 281 D HA -0.089 4.551 4.640 -0.000 0.000 0.205 281 D C 0.473 176.852 176.300 0.132 0.000 0.965 281 D CA 0.420 54.483 54.000 0.105 0.000 0.852 281 D CB -0.237 40.619 40.800 0.094 0.000 0.947 281 D HN 0.401 nan 8.370 nan 0.000 0.494 282 F N 1.375 121.269 119.950 -0.094 0.000 2.396 282 F HA 0.367 4.894 4.527 0.000 0.000 0.343 282 F C -0.510 175.182 175.800 -0.180 0.000 1.104 282 F CA -0.508 57.388 58.000 -0.174 0.000 1.161 282 F CB 0.905 39.627 39.000 -0.464 0.000 1.146 282 F HN -0.201 nan 8.300 nan 0.000 0.522 283 H N 5.952 124.524 119.070 -0.831 0.000 2.609 283 H HA 0.278 4.834 4.556 -0.000 0.000 0.344 283 H C 0.462 175.304 175.328 -0.811 0.000 1.040 283 H CA -0.633 55.110 56.048 -0.509 0.000 1.216 283 H CB 1.854 31.453 29.762 -0.271 0.000 1.529 283 H HN 0.683 nan 8.280 nan 0.000 0.519 284 L N 2.374 123.301 121.223 -0.493 0.000 2.083 284 L HA 0.031 4.371 4.340 -0.000 0.000 0.209 284 L C -0.317 176.235 176.870 -0.531 0.000 1.083 284 L CA 1.594 56.081 54.840 -0.588 0.000 0.752 284 L CB -0.024 41.496 42.059 -0.898 0.000 0.899 284 L HN 0.440 nan 8.230 nan 0.000 0.433 285 F N -0.276 119.674 119.950 0.001 0.000 2.359 285 F HA 0.602 5.129 4.527 0.000 0.000 0.369 285 F C 1.123 176.930 175.800 0.012 0.000 1.084 285 F CA -0.520 57.508 58.000 0.046 0.000 1.096 285 F CB 0.290 39.312 39.000 0.037 0.000 1.335 285 F HN 0.172 nan 8.300 nan 0.000 0.457 286 G N 3.608 112.477 108.800 0.116 0.000 2.543 286 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.286 286 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.286 286 G C -2.435 172.391 174.900 -0.124 0.000 1.153 286 G CA -0.505 44.602 45.100 0.012 0.000 0.968 286 G HN 0.498 nan 8.290 nan 0.000 0.544 287 P HA 0.307 nan 4.420 nan 0.000 0.271 287 P C -2.308 174.944 177.300 -0.080 0.000 1.233 287 P CA -0.503 62.483 63.100 -0.190 0.000 0.789 287 P CB 0.071 31.575 31.700 -0.327 0.000 0.951 288 P HA 0.068 nan 4.420 nan 0.000 0.273 288 P C 0.707 177.989 177.300 -0.031 0.000 1.250 288 P CA 0.571 63.660 63.100 -0.018 0.000 0.793 288 P CB 0.024 31.721 31.700 -0.005 0.000 1.011 289 G N -0.671 108.114 108.800 -0.024 0.000 2.168 289 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.197 289 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.197 289 G C -0.065 174.822 174.900 -0.021 0.000 0.997 289 G CA -0.322 44.764 45.100 -0.024 0.000 0.658 289 G HN 0.532 nan 8.290 nan 0.000 0.513 290 K N 0.823 121.213 120.400 -0.017 0.000 2.368 290 K HA 0.518 4.838 4.320 -0.000 0.000 0.282 290 K C 1.368 177.964 176.600 -0.007 0.000 1.035 290 K CA 0.176 56.457 56.287 -0.011 0.000 0.973 290 K CB 0.861 33.358 32.500 -0.005 0.000 0.957 290 K HN 0.268 nan 8.250 nan 0.000 0.474 291 K N 0.812 121.209 120.400 -0.006 0.000 2.168 291 K HA -0.013 4.307 4.320 -0.000 0.000 0.201 291 K C 0.137 176.737 176.600 0.001 0.000 1.049 291 K CA 0.350 56.635 56.287 -0.004 0.000 0.974 291 K CB 0.245 32.743 32.500 -0.005 0.000 0.792 291 K HN 0.629 nan 8.250 nan 0.000 0.463 292 D N 1.698 122.099 120.400 0.003 0.000 2.412 292 D HA -0.008 4.632 4.640 -0.000 0.000 0.257 292 D C -1.958 174.349 176.300 0.011 0.000 1.217 292 D CA -1.453 52.551 54.000 0.006 0.000 0.897 292 D CB 1.343 42.147 40.800 0.007 0.000 1.132 292 D HN -0.079 nan 8.370 nan 0.000 0.493 293 P HA -0.174 nan 4.420 nan 0.000 0.216 293 P C 1.480 178.795 177.300 0.025 0.000 1.150 293 P CA 0.371 63.482 63.100 0.019 0.000 0.843 293 P CB 0.282 31.994 31.700 0.019 0.000 0.787 294 V N -1.282 118.646 119.914 0.023 0.000 3.078 294 V HA -0.107 4.013 4.120 -0.000 0.000 0.265 294 V C 1.569 177.679 176.094 0.027 0.000 1.122 294 V CA 1.397 63.713 62.300 0.027 0.000 1.141 294 V CB -0.858 30.979 31.823 0.023 0.000 0.735 294 V HN -0.020 nan 8.190 nan 0.000 0.498 295 L N -0.297 120.940 121.223 0.023 0.000 2.640 295 L HA 0.312 4.652 4.340 -0.000 0.000 0.230 295 L C 0.998 177.882 176.870 0.023 0.000 1.123 295 L CA 0.639 55.491 54.840 0.020 0.000 0.900 295 L CB -0.293 41.773 42.059 0.012 0.000 1.146 295 L HN 0.173 nan 8.230 nan 0.000 0.484 296 K N 0.508 120.926 120.400 0.030 0.000 2.172 296 K HA 0.199 4.519 4.320 -0.000 0.000 0.276 296 K C -0.421 176.214 176.600 0.058 0.000 1.013 296 K CA -0.567 55.742 56.287 0.037 0.000 0.913 296 K CB 0.849 33.369 32.500 0.033 0.000 1.055 296 K HN -0.051 nan 8.250 nan 0.000 0.461 297 D N 1.584 122.027 120.400 0.072 0.000 2.699 297 D HA -0.164 4.475 4.640 -0.000 0.000 0.239 297 D C -0.804 175.561 176.300 0.109 0.000 1.136 297 D CA 0.637 54.704 54.000 0.111 0.000 0.668 297 D CB -0.777 40.097 40.800 0.123 0.000 1.060 297 D HN 0.185 nan 8.370 nan 0.000 0.429 298 L N 0.582 121.853 121.223 0.081 0.000 2.361 298 L HA 0.163 4.503 4.340 -0.000 0.000 0.278 298 L C 1.632 178.521 176.870 0.032 0.000 1.113 298 L CA 0.144 55.017 54.840 0.054 0.000 0.849 298 L CB 0.607 42.688 42.059 0.036 0.000 1.155 298 L HN 0.283 nan 8.230 nan 0.000 0.452 299 L N 3.046 124.248 121.223 -0.035 0.000 3.159 299 L HA -0.352 3.988 4.340 -0.000 0.000 0.370 299 L C -0.125 176.432 176.870 -0.522 0.000 1.458 299 L CA 1.858 56.528 54.840 -0.282 0.000 3.093 299 L CB -1.238 40.600 42.059 -0.368 0.000 1.152 299 L HN 0.488 nan 8.230 nan 0.000 0.779 300 F N -0.998 119.077 119.950 0.208 0.000 2.640 300 F HA 0.506 5.033 4.527 -0.000 0.000 0.324 300 F C 0.652 176.615 175.800 0.273 0.000 1.077 300 F CA -1.125 57.060 58.000 0.309 0.000 0.965 300 F CB 0.940 40.198 39.000 0.430 0.000 1.351 300 F HN -0.304 nan 8.300 nan 0.000 0.487 301 K N 0.995 121.669 120.400 0.456 0.000 2.382 301 K HA 0.028 4.348 4.320 -0.000 0.000 0.275 301 K C 0.049 176.815 176.600 0.278 0.000 1.009 301 K CA -0.027 56.422 56.287 0.269 0.000 0.970 301 K CB 0.573 33.171 32.500 0.164 0.000 0.934 301 K HN 0.556 nan 8.250 nan 0.000 0.479 302 D N 0.530 121.035 120.400 0.175 0.000 2.264 302 D HA -0.116 4.524 4.640 -0.000 0.000 0.208 302 D C 1.468 177.849 176.300 0.134 0.000 0.966 302 D CA 1.283 55.373 54.000 0.149 0.000 0.864 302 D CB 0.103 40.946 40.800 0.071 0.000 0.933 302 D HN 0.499 nan 8.370 nan 0.000 0.499 303 S N -0.406 115.362 115.700 0.114 0.000 2.593 303 S HA 0.322 4.792 4.470 -0.000 0.000 0.217 303 S C 1.002 175.709 174.600 0.178 0.000 0.966 303 S CA -0.341 57.927 58.200 0.113 0.000 0.914 303 S CB 0.107 63.337 63.200 0.051 0.000 0.776 303 S HN 0.199 nan 8.310 nan 0.000 0.523 304 A N 2.117 125.019 122.820 0.136 0.000 2.445 304 A HA 0.588 4.908 4.320 -0.000 0.000 0.242 304 A C 1.045 178.333 177.584 -0.493 0.000 1.075 304 A CA -0.430 51.499 52.037 -0.180 0.000 0.777 304 A CB -0.188 18.548 19.000 -0.440 0.000 1.013 304 A HN 0.750 nan 8.150 nan 0.000 0.493 305 I N -0.832 119.442 120.570 -0.493 0.000 4.070 305 I HA 0.406 4.576 4.170 -0.000 0.000 0.328 305 I C 0.292 176.160 176.117 -0.414 0.000 1.298 305 I CA -0.075 61.010 61.300 -0.358 0.000 1.173 305 I CB -0.283 37.637 38.000 -0.134 0.000 1.051 305 I HN 0.773 nan 8.210 nan 0.000 0.409 306 M N 0.370 119.602 119.600 -0.614 0.000 3.231 306 M HA 0.495 4.975 4.480 -0.000 0.000 0.282 306 M C -2.421 173.719 176.300 -0.266 0.000 1.126 306 M CA -0.793 54.334 55.300 -0.289 0.000 0.820 306 M CB 2.076 34.630 32.600 -0.076 0.000 1.624 306 M HN -0.048 nan 8.290 nan 0.000 0.535 307 L N 1.244 122.480 121.223 0.021 0.000 2.370 307 L HA 0.726 5.066 4.340 -0.000 0.000 0.266 307 L C -0.783 176.230 176.870 0.238 0.000 1.002 307 L CA -0.877 54.040 54.840 0.129 0.000 0.818 307 L CB 2.198 44.417 42.059 0.266 0.000 1.325 307 L HN 0.569 nan 8.230 nan 0.000 0.418 308 K N 1.996 122.488 120.400 0.154 0.000 2.316 308 K HA 0.477 4.797 4.320 -0.000 0.000 0.251 308 K C -0.914 175.573 176.600 -0.188 0.000 0.934 308 K CA -0.829 55.480 56.287 0.038 0.000 0.802 308 K CB 2.683 35.169 32.500 -0.025 0.000 1.171 308 K HN 0.598 nan 8.250 nan 0.000 0.426 309 R N -0.208 119.914 120.500 -0.630 0.000 2.459 309 R HA 0.414 4.754 4.340 -0.000 0.000 0.281 309 R C -0.326 175.761 176.300 -0.354 0.000 1.050 309 R CA -0.711 54.924 56.100 -0.775 0.000 1.055 309 R CB 0.495 29.935 30.300 -1.434 0.000 1.045 309 R HN 0.099 nan 8.270 nan 0.000 0.495 310 V N 4.181 123.950 119.914 -0.241 0.000 2.546 310 V HA 0.217 4.337 4.120 -0.000 0.000 0.284 310 V C -1.813 174.210 176.094 -0.119 0.000 1.050 310 V CA -1.988 60.240 62.300 -0.119 0.000 0.981 310 V CB 1.102 32.855 31.823 -0.117 0.000 0.990 310 V HN 0.807 nan 8.190 nan 0.000 0.474 311 P HA 0.017 nan 4.420 nan 0.000 0.264 311 P C 0.886 178.154 177.300 -0.053 0.000 1.179 311 P CA 0.407 63.469 63.100 -0.063 0.000 0.763 311 P CB 0.446 32.127 31.700 -0.032 0.000 0.806 312 S N 1.991 117.659 115.700 -0.053 0.000 2.407 312 S HA -0.171 4.299 4.470 -0.000 0.000 0.235 312 S C 1.518 176.105 174.600 -0.022 0.000 1.036 312 S CA 1.307 59.485 58.200 -0.037 0.000 1.013 312 S CB -0.622 62.560 63.200 -0.029 0.000 0.820 312 S HN 0.457 nan 8.310 nan 0.000 0.476 313 L N 0.287 121.500 121.223 -0.017 0.000 2.591 313 L HA 0.213 4.553 4.340 -0.000 0.000 0.228 313 L C 0.383 177.252 176.870 -0.001 0.000 1.133 313 L CA 0.113 54.947 54.840 -0.009 0.000 0.880 313 L CB -0.337 41.717 42.059 -0.009 0.000 1.033 313 L HN 0.252 nan 8.230 nan 0.000 0.450 314 M N 1.560 121.164 119.600 0.007 0.000 2.105 314 M HA 0.116 4.596 4.480 -0.000 0.000 0.350 314 M C -0.173 176.145 176.300 0.030 0.000 1.308 314 M CA -0.506 54.814 55.300 0.033 0.000 1.108 314 M CB 0.776 33.423 32.600 0.079 0.000 1.622 314 M HN 0.039 nan 8.290 nan 0.000 0.468 315 D N 1.919 122.335 120.400 0.026 0.000 2.440 315 D HA 0.158 4.798 4.640 -0.000 0.000 0.269 315 D C 0.998 177.341 176.300 0.072 0.000 1.249 315 D CA -0.432 53.583 54.000 0.025 0.000 1.055 315 D CB 0.139 40.938 40.800 -0.001 0.000 1.104 315 D HN 0.540 nan 8.370 nan 0.000 0.561 316 S N -1.320 114.429 115.700 0.083 0.000 2.368 316 S HA -0.287 4.183 4.470 -0.000 0.000 0.225 316 S C 1.869 176.578 174.600 0.182 0.000 1.030 316 S CA 1.459 59.768 58.200 0.183 0.000 0.999 316 S CB -0.718 62.595 63.200 0.189 0.000 0.844 316 S HN 0.641 nan 8.310 nan 0.000 0.459 317 Q N 0.109 119.870 119.800 -0.064 0.000 2.096 317 Q HA -0.104 4.236 4.340 -0.000 0.000 0.204 317 Q C 1.996 177.932 176.000 -0.107 0.000 0.982 317 Q CA 1.371 56.928 55.803 -0.411 0.000 0.850 317 Q CB -0.184 28.090 28.738 -0.773 0.000 0.901 317 Q HN 0.472 nan 8.270 nan 0.000 0.422 318 L N -0.393 120.816 121.223 -0.023 0.000 2.109 318 L HA -0.116 4.223 4.340 -0.000 0.000 0.207 318 L C 2.096 179.011 176.870 0.076 0.000 1.086 318 L CA 1.508 56.363 54.840 0.025 0.000 0.760 318 L CB -1.063 41.011 42.059 0.025 0.000 0.910 318 L HN 0.352 nan 8.230 nan 0.000 0.437 319 Y N -0.337 119.972 120.300 0.015 0.000 2.145 319 Y HA -0.209 4.341 4.550 0.000 0.000 0.286 319 Y C 2.270 178.190 175.900 0.034 0.000 1.145 319 Y CA 1.624 59.737 58.100 0.022 0.000 1.148 319 Y CB -0.217 38.259 38.460 0.027 0.000 0.981 319 Y HN 0.084 nan 8.280 nan 0.000 0.507 320 L N -0.319 120.899 121.223 -0.008 0.000 2.156 320 L HA 0.134 4.474 4.340 -0.000 0.000 0.208 320 L C 1.081 177.947 176.870 -0.007 0.000 1.095 320 L CA 0.721 55.524 54.840 -0.061 0.000 0.770 320 L CB -0.937 41.298 42.059 0.293 0.000 0.914 320 L HN 0.464 nan 8.230 nan 0.000 0.439 321 G N -1.529 107.321 108.800 0.084 0.000 2.697 321 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.686 321 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.686 321 G C -0.197 174.841 174.900 0.229 0.000 1.179 321 G CA -0.202 44.970 45.100 0.120 0.000 0.765 321 G HN 0.013 nan 8.290 nan 0.000 0.649 322 F N 1.257 121.254 119.950 0.078 0.000 2.126 322 F HA -0.016 4.511 4.527 -0.000 0.000 0.299 322 F C 2.311 178.163 175.800 0.087 0.000 1.096 322 F CA 2.756 60.805 58.000 0.081 0.000 1.255 322 F CB 0.039 39.059 39.000 0.033 0.000 0.997 322 F HN 0.629 nan 8.300 nan 0.000 0.479 323 E N -0.536 119.678 120.200 0.025 0.000 2.028 323 E HA -0.223 4.127 4.350 -0.000 0.000 0.191 323 E C 1.982 178.501 176.600 -0.136 0.000 0.988 323 E CA 1.809 58.131 56.400 -0.130 0.000 0.799 323 E CB -0.944 28.807 29.700 0.084 0.000 0.755 323 E HN 0.599 nan 8.360 nan 0.000 0.447 324 Y N -0.217 120.041 120.300 -0.069 0.000 2.070 324 Y HA -0.339 4.211 4.550 -0.000 0.000 0.280 324 Y C 2.249 178.095 175.900 -0.089 0.000 1.148 324 Y CA 1.928 59.991 58.100 -0.061 0.000 1.125 324 Y CB -0.599 37.852 38.460 -0.016 0.000 0.975 324 Y HN 0.134 nan 8.280 nan 0.000 0.492 325 Y N 0.662 120.955 120.300 -0.010 0.000 2.128 325 Y HA -0.317 4.233 4.550 -0.000 0.000 0.284 325 Y C 2.897 178.660 175.900 -0.228 0.000 1.154 325 Y CA 2.403 60.499 58.100 -0.008 0.000 1.149 325 Y CB -0.644 37.894 38.460 0.130 0.000 0.976 325 Y HN 0.317 nan 8.280 nan 0.000 0.505 326 S N -0.404 115.097 115.700 -0.331 0.000 2.428 326 S HA -0.096 4.374 4.470 -0.000 0.000 0.230 326 S C 2.156 176.466 174.600 -0.482 0.000 1.014 326 S CA 0.613 58.492 58.200 -0.536 0.000 0.957 326 S CB -0.819 61.649 63.200 -1.219 0.000 0.784 326 S HN 0.468 nan 8.310 nan 0.000 0.499 327 A N 2.607 125.146 122.820 -0.468 0.000 1.855 327 A HA 0.098 4.418 4.320 -0.000 0.000 0.215 327 A C 2.165 179.488 177.584 -0.434 0.000 1.191 327 A CA 1.413 53.226 52.037 -0.374 0.000 0.613 327 A CB -0.689 18.114 19.000 -0.329 0.000 0.829 327 A HN 0.474 nan 8.150 nan 0.000 0.442 328 I N 0.162 120.336 120.570 -0.661 0.000 2.394 328 I HA -0.193 3.977 4.170 -0.000 0.000 0.251 328 I C 2.499 178.217 176.117 -0.664 0.000 1.136 328 I CA 1.016 61.852 61.300 -0.773 0.000 1.425 328 I CB -1.636 35.627 38.000 -1.229 0.000 1.079 328 I HN 0.394 nan 8.210 nan 0.000 0.425 329 Q N 0.700 120.170 119.800 -0.551 0.000 2.096 329 Q HA -0.149 4.191 4.340 -0.000 0.000 0.204 329 Q C 2.252 178.202 176.000 -0.083 0.000 0.982 329 Q CA 1.763 57.438 55.803 -0.212 0.000 0.850 329 Q CB -0.210 28.473 28.738 -0.092 0.000 0.901 329 Q HN 0.472 nan 8.270 nan 0.000 0.422 330 S N 0.256 115.902 115.700 -0.090 0.000 2.555 330 S HA 0.015 4.485 4.470 -0.000 0.000 0.230 330 S C 1.498 176.156 174.600 0.097 0.000 0.978 330 S CA 0.508 58.725 58.200 0.029 0.000 0.934 330 S CB 0.055 63.274 63.200 0.031 0.000 0.766 330 S HN 0.280 nan 8.310 nan 0.000 0.533 331 M N 1.005 120.601 119.600 -0.005 0.000 2.495 331 M HA 0.256 4.736 4.480 -0.000 0.000 0.237 331 M C 0.515 176.937 176.300 0.205 0.000 1.131 331 M CA 0.445 55.758 55.300 0.023 0.000 1.032 331 M CB -0.595 31.927 32.600 -0.129 0.000 1.513 331 M HN 0.183 nan 8.290 nan 0.000 0.488 332 R N 0.000 120.636 120.500 0.226 0.000 2.786 332 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 332 R CA 0.000 56.228 56.100 0.213 0.000 0.921 332 R CB 0.000 30.378 30.300 0.130 0.000 0.687 332 R HN 0.000 nan 8.270 nan 0.000 0.535