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 3ms1_1_C DATA FIRST_RESID 2 DATA SEQUENCE AVKKFKPYTP SRRFMTVADF SEITKTEPEK SLVKPLKKTG GRNNQGRITV DATA SEQUENCE RFRGGGHKRL YRIIDFKRWD KVGIPAKVAA IEYDPNRSAR IALLHYVDGE DATA SEQUENCE KRYIIAPDGL QVGQQVVAGP DAPIQVGNAL PLRFIPVGTV VHAVELEPKK DATA SEQUENCE GAKLARAAGT SAQIQGREGD YVILRLPSGE LRKVHGECYA TVGAVGNADH DATA SEQUENCE KNIVLGKAGR SRWLGRRPHV RGAAMNPVDH PHGGGEGRAP RGRPPASPWG DATA SEQUENCE WQTKGLKTRK RRKPSSRFII A 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.548 177.584 -0.060 0.000 1.274 2 A CA 0.000 52.013 52.037 -0.040 0.000 0.836 2 A CB 0.000 18.985 19.000 -0.024 0.000 0.831 3 V N 0.729 120.606 119.914 -0.062 0.000 3.048 3 V HA 0.419 4.539 4.120 0.000 0.000 0.303 3 V C -0.711 175.336 176.094 -0.077 0.000 1.214 3 V CA -0.808 61.447 62.300 -0.075 0.000 0.984 3 V CB 2.065 33.864 31.823 -0.041 0.000 1.054 3 V HN 0.479 nan 8.190 nan 0.000 0.430 4 K N 2.180 122.521 120.400 -0.098 0.000 2.172 4 K HA 0.588 4.908 4.320 0.000 0.000 0.276 4 K C -0.453 176.062 176.600 -0.141 0.000 1.013 4 K CA -0.530 55.665 56.287 -0.153 0.000 0.913 4 K CB 0.976 33.341 32.500 -0.225 0.000 1.055 4 K HN 0.578 nan 8.250 nan 0.000 0.461 5 K N 2.011 122.303 120.400 -0.182 0.000 2.419 5 K HA 0.495 4.815 4.320 0.000 0.000 0.246 5 K C -0.943 175.475 176.600 -0.304 0.000 1.037 5 K CA -0.277 55.967 56.287 -0.072 0.000 0.982 5 K CB 0.527 33.014 32.500 -0.022 0.000 1.283 5 K HN 0.331 nan 8.250 nan 0.000 0.500 6 F N 0.055 119.999 119.950 -0.009 0.000 2.573 6 F HA 0.316 4.843 4.527 0.000 0.000 0.316 6 F C -0.128 175.654 175.800 -0.030 0.000 1.148 6 F CA -0.938 57.066 58.000 0.006 0.000 0.940 6 F CB 1.891 40.868 39.000 -0.038 0.000 1.214 6 F HN 0.186 nan 8.300 nan 0.000 0.448 7 K N 4.819 125.339 120.400 0.200 0.000 2.448 7 K HA 0.162 4.482 4.320 0.000 0.000 0.278 7 K C -2.101 174.541 176.600 0.070 0.000 1.009 7 K CA -1.280 55.093 56.287 0.143 0.000 0.995 7 K CB 0.666 33.281 32.500 0.193 0.000 0.917 7 K HN 0.195 nan 8.250 nan 0.000 0.481 8 P HA -0.009 nan 4.420 nan 0.000 0.231 8 P C -0.594 176.652 177.300 -0.090 0.000 1.756 8 P CA 0.006 63.009 63.100 -0.161 0.000 0.990 8 P CB -0.629 30.974 31.700 -0.161 0.000 1.973 9 Y N -0.962 119.341 120.300 0.004 0.000 2.632 9 Y HA 0.276 4.826 4.550 0.000 0.000 0.301 9 Y C 0.661 176.559 175.900 -0.002 0.000 1.172 9 Y CA -0.276 57.828 58.100 0.007 0.000 1.328 9 Y CB -0.354 38.121 38.460 0.025 0.000 1.016 9 Y HN 0.112 nan 8.280 nan 0.000 0.529 10 T N 0.844 115.248 114.554 -0.250 0.000 3.047 10 T HA 0.332 4.682 4.350 0.000 0.000 0.340 10 T C -3.190 171.387 174.700 -0.205 0.000 1.421 10 T CA -1.751 60.249 62.100 -0.167 0.000 1.090 10 T CB 1.605 70.392 68.868 -0.135 0.000 1.292 10 T HN -0.137 nan 8.240 nan 0.000 0.480 11 P HA 0.160 nan 4.420 nan 0.000 0.271 11 P C 0.635 177.874 177.300 -0.101 0.000 1.244 11 P CA 1.126 64.167 63.100 -0.098 0.000 0.793 11 P CB 0.415 32.093 31.700 -0.037 0.000 0.984 12 S N -1.824 113.856 115.700 -0.033 0.000 3.017 12 S HA -0.285 4.185 4.470 0.000 0.000 0.283 12 S C 1.172 175.713 174.600 -0.099 0.000 1.304 12 S CA 1.589 59.784 58.200 -0.008 0.000 1.224 12 S CB -2.013 61.162 63.200 -0.041 0.000 1.480 12 S HN 0.646 nan 8.310 nan 0.000 0.698 13 R N 1.705 122.082 120.500 -0.204 0.000 2.419 13 R HA 0.360 4.700 4.340 0.000 0.000 0.235 13 R C 2.122 178.247 176.300 -0.292 0.000 0.899 13 R CA 0.487 56.393 56.100 -0.323 0.000 1.048 13 R CB 0.035 30.049 30.300 -0.477 0.000 1.182 13 R HN 0.761 nan 8.270 nan 0.000 0.544 14 R N -0.995 119.292 120.500 -0.356 0.000 2.193 14 R HA 0.050 4.390 4.340 0.000 0.000 0.213 14 R C 0.647 176.613 176.300 -0.556 0.000 1.055 14 R CA 1.252 57.049 56.100 -0.505 0.000 0.995 14 R CB -0.163 29.694 30.300 -0.738 0.000 0.893 14 R HN 0.189 nan 8.270 nan 0.000 0.459 15 F N 0.584 120.512 119.950 -0.037 0.000 2.694 15 F HA 0.311 4.838 4.527 0.000 0.000 0.292 15 F C 1.304 177.099 175.800 -0.009 0.000 1.121 15 F CA -0.898 57.091 58.000 -0.019 0.000 1.352 15 F CB 0.124 39.103 39.000 -0.036 0.000 1.107 15 F HN -0.120 nan 8.300 nan 0.000 0.597 16 M N 2.446 122.100 119.600 0.090 0.000 2.248 16 M HA 0.103 4.583 4.480 0.000 0.000 0.343 16 M C -0.027 176.363 176.300 0.149 0.000 1.243 16 M CA 0.847 56.158 55.300 0.018 0.000 1.025 16 M CB 0.349 32.831 32.600 -0.197 0.000 1.759 16 M HN 0.272 nan 8.290 nan 0.000 0.452 17 T N 2.308 116.962 114.554 0.166 0.000 2.843 17 T HA 0.730 5.080 4.350 0.000 0.000 0.302 17 T C -1.041 173.787 174.700 0.213 0.000 1.232 17 T CA -0.982 61.269 62.100 0.251 0.000 1.009 17 T CB 1.845 70.794 68.868 0.135 0.000 1.254 17 T HN 0.757 nan 8.240 nan 0.000 0.504 18 V N 0.648 120.682 119.914 0.200 0.000 2.817 18 V HA 0.754 4.875 4.120 0.000 0.000 0.303 18 V C -0.087 175.956 176.094 -0.084 0.000 1.151 18 V CA -0.344 62.020 62.300 0.106 0.000 0.929 18 V CB 1.305 33.268 31.823 0.234 0.000 1.030 18 V HN 1.621 nan 8.190 nan 0.000 0.427 19 A N 4.766 127.477 122.820 -0.182 0.000 2.466 19 A HA 0.478 4.798 4.320 0.000 0.000 0.238 19 A C 0.121 177.343 177.584 -0.603 0.000 1.074 19 A CA 0.386 52.252 52.037 -0.286 0.000 0.774 19 A CB 0.034 18.925 19.000 -0.181 0.000 1.015 19 A HN 1.196 nan 8.150 nan 0.000 0.498 20 D N 0.156 120.319 120.400 -0.395 0.000 2.424 20 D HA 0.113 4.753 4.640 0.000 0.000 0.244 20 D C -0.355 175.683 176.300 -0.437 0.000 1.134 20 D CA -0.005 53.772 54.000 -0.373 0.000 0.881 20 D CB 0.185 40.891 40.800 -0.158 0.000 1.191 20 D HN 0.358 nan 8.370 nan 0.000 0.445 21 F N 0.320 120.265 119.950 -0.008 0.000 2.660 21 F HA 0.042 4.569 4.527 0.000 0.000 0.302 21 F C 2.346 178.140 175.800 -0.009 0.000 1.103 21 F CA -0.233 57.759 58.000 -0.014 0.000 1.340 21 F CB 0.046 39.013 39.000 -0.054 0.000 1.048 21 F HN 0.358 nan 8.300 nan 0.000 0.551 22 S N -0.639 115.112 115.700 0.085 0.000 2.419 22 S HA -0.175 4.295 4.470 0.000 0.000 0.233 22 S C 1.863 176.493 174.600 0.051 0.000 1.016 22 S CA 0.958 59.191 58.200 0.056 0.000 0.974 22 S CB -0.192 63.018 63.200 0.017 0.000 0.786 22 S HN 0.328 nan 8.310 nan 0.000 0.492 23 E N 1.128 121.358 120.200 0.050 0.000 2.077 23 E HA 0.067 4.417 4.350 0.000 0.000 0.193 23 E C 0.919 177.553 176.600 0.057 0.000 0.989 23 E CA 0.227 56.654 56.400 0.044 0.000 0.800 23 E CB -0.298 29.425 29.700 0.039 0.000 0.746 23 E HN 0.595 nan 8.360 nan 0.000 0.452 24 I N 2.004 122.631 120.570 0.095 0.000 2.775 24 I HA -0.107 4.063 4.170 0.000 0.000 0.290 24 I C 0.682 176.830 176.117 0.051 0.000 1.203 24 I CA 0.414 61.764 61.300 0.084 0.000 1.433 24 I CB 0.676 38.752 38.000 0.127 0.000 1.354 24 I HN -0.055 nan 8.210 nan 0.000 0.579 25 T N 7.054 121.624 114.554 0.028 0.000 2.918 25 T HA 0.072 4.422 4.350 0.000 0.000 0.302 25 T C 0.268 174.979 174.700 0.019 0.000 1.045 25 T CA -0.417 61.695 62.100 0.020 0.000 1.114 25 T CB 0.221 69.097 68.868 0.012 0.000 0.965 25 T HN 0.495 nan 8.240 nan 0.000 0.540 26 K N 3.446 123.857 120.400 0.017 0.000 2.253 26 K HA 0.144 4.464 4.320 0.000 0.000 0.273 26 K C -0.026 176.580 176.600 0.010 0.000 1.118 26 K CA 0.216 56.510 56.287 0.012 0.000 1.100 26 K CB -0.081 32.425 32.500 0.010 0.000 0.932 26 K HN 0.534 nan 8.250 nan 0.000 0.433 27 T N 1.366 115.923 114.554 0.005 0.000 4.058 27 T HA -0.005 4.345 4.350 0.000 0.000 0.297 27 T C 0.415 175.115 174.700 0.001 0.000 0.675 27 T CA -0.592 61.512 62.100 0.007 0.000 0.974 27 T CB 0.386 69.264 68.868 0.017 0.000 1.115 27 T HN 0.591 nan 8.240 nan 0.000 0.480 28 E N 2.979 123.172 120.200 -0.011 0.000 2.028 28 E HA 0.030 4.380 4.350 0.000 0.000 0.191 28 E C -1.553 175.049 176.600 0.004 0.000 0.988 28 E CA 0.842 57.230 56.400 -0.021 0.000 0.799 28 E CB -0.731 28.946 29.700 -0.039 0.000 0.755 28 E HN 0.492 nan 8.360 nan 0.000 0.447 29 P HA 0.036 nan 4.420 nan 0.000 0.265 29 P C -0.518 176.807 177.300 0.041 0.000 1.222 29 P CA 0.247 63.361 63.100 0.023 0.000 0.767 29 P CB 0.403 32.115 31.700 0.020 0.000 0.801 30 E N 2.169 122.400 120.200 0.052 0.000 2.409 30 E HA 0.016 4.366 4.350 0.000 0.000 0.257 30 E C 0.230 176.880 176.600 0.084 0.000 1.150 30 E CA -0.291 56.161 56.400 0.088 0.000 0.942 30 E CB 0.432 30.184 29.700 0.088 0.000 0.979 30 E HN 0.123 nan 8.360 nan 0.000 0.447 31 K N 1.495 121.975 120.400 0.134 0.000 2.021 31 K HA -0.036 4.284 4.320 0.000 0.000 0.238 31 K C 1.059 177.646 176.600 -0.022 0.000 1.149 31 K CA 0.224 56.542 56.287 0.051 0.000 1.105 31 K CB -0.834 31.679 32.500 0.023 0.000 1.246 31 K HN 0.479 nan 8.250 nan 0.000 0.307 32 S N 3.369 119.066 115.700 -0.004 0.000 2.440 32 S HA -0.175 4.295 4.470 0.000 0.000 0.240 32 S C 1.137 175.714 174.600 -0.038 0.000 1.014 32 S CA 0.966 59.156 58.200 -0.017 0.000 0.980 32 S CB -0.663 62.535 63.200 -0.003 0.000 0.775 32 S HN 0.492 nan 8.310 nan 0.000 0.499 33 L N 0.229 121.426 121.223 -0.043 0.000 2.484 33 L HA 0.365 4.705 4.340 0.000 0.000 0.158 33 L C 1.268 178.084 176.870 -0.090 0.000 1.161 33 L CA -0.424 54.384 54.840 -0.053 0.000 2.088 33 L CB -1.192 40.843 42.059 -0.040 0.000 2.337 33 L HN 0.025 nan 8.230 nan 0.000 0.594 34 V N 0.907 120.759 119.914 -0.103 0.000 2.399 34 V HA 0.043 4.163 4.120 0.000 0.000 0.245 34 V C 0.386 176.343 176.094 -0.228 0.000 1.089 34 V CA 0.979 63.197 62.300 -0.137 0.000 1.196 34 V CB -0.770 30.979 31.823 -0.124 0.000 1.221 34 V HN 0.817 nan 8.190 nan 0.000 0.482 35 K N 4.438 124.695 120.400 -0.237 0.000 2.963 35 K HA 0.280 4.600 4.320 0.000 0.000 0.194 35 K C -2.640 173.792 176.600 -0.279 0.000 2.210 35 K CA 0.389 56.450 56.287 -0.376 0.000 1.462 35 K CB -0.392 31.770 32.500 -0.562 0.000 2.492 35 K HN 0.416 nan 8.250 nan 0.000 0.563 36 P HA 0.387 nan 4.420 nan 0.000 0.274 36 P C -1.249 176.024 177.300 -0.044 0.000 1.256 36 P CA -0.246 62.798 63.100 -0.094 0.000 0.795 36 P CB 0.749 32.425 31.700 -0.041 0.000 1.038 37 L N -0.827 120.410 121.223 0.023 0.000 2.700 37 L HA 0.293 4.633 4.340 0.000 0.000 0.255 37 L C -1.123 175.807 176.870 0.101 0.000 0.933 37 L CA -0.789 54.095 54.840 0.074 0.000 0.920 37 L CB 1.096 43.239 42.059 0.139 0.000 1.472 37 L HN 0.374 nan 8.230 nan 0.000 0.426 38 K N 2.995 123.434 120.400 0.065 0.000 2.469 38 K HA 0.339 4.659 4.320 0.000 0.000 0.274 38 K C -0.768 175.872 176.600 0.066 0.000 0.983 38 K CA -0.325 55.996 56.287 0.057 0.000 0.974 38 K CB 0.677 33.197 32.500 0.033 0.000 0.913 38 K HN 0.628 nan 8.250 nan 0.000 0.493 39 K N 1.287 121.722 120.400 0.059 0.000 2.542 39 K HA 0.296 4.616 4.320 0.000 0.000 0.259 39 K C -1.718 174.903 176.600 0.035 0.000 0.932 39 K CA -0.507 55.806 56.287 0.044 0.000 0.820 39 K CB 2.441 34.988 32.500 0.078 0.000 1.345 39 K HN 0.869 nan 8.250 nan 0.000 0.432 40 T N 0.628 115.193 114.554 0.018 0.000 2.840 40 T HA 0.735 5.085 4.350 0.000 0.000 0.317 40 T C -1.040 173.669 174.700 0.015 0.000 1.401 40 T CA -0.517 61.595 62.100 0.021 0.000 1.028 40 T CB 1.794 70.672 68.868 0.017 0.000 1.317 40 T HN 0.877 nan 8.240 nan 0.000 0.495 41 G N -1.411 107.402 108.800 0.022 0.000 2.430 41 G HA2 0.609 4.569 3.960 0.000 0.000 0.300 41 G HA3 0.609 4.569 3.960 0.000 0.000 0.300 41 G C -0.042 174.875 174.900 0.029 0.000 1.330 41 G CA 0.238 45.350 45.100 0.021 0.000 0.813 41 G HN 1.399 nan 8.290 nan 0.000 0.487 42 G N -1.072 107.746 108.800 0.029 0.000 3.914 42 G HA2 0.403 4.363 3.960 0.000 0.000 0.187 42 G HA3 0.403 4.363 3.960 0.000 0.000 0.187 42 G C 0.373 175.290 174.900 0.028 0.000 0.927 42 G CA 1.168 46.288 45.100 0.033 0.000 0.893 42 G HN 1.336 nan 8.290 nan 0.000 0.354 43 R N -0.328 120.184 120.500 0.021 0.000 3.217 43 R HA 0.408 4.748 4.340 0.000 0.000 0.261 43 R C -0.785 175.523 176.300 0.013 0.000 1.028 43 R CA -0.320 55.791 56.100 0.018 0.000 0.895 43 R CB -0.283 30.026 30.300 0.015 0.000 1.487 43 R HN 0.281 nan 8.270 nan 0.000 0.419 44 N N 0.295 119.002 118.700 0.012 0.000 2.431 44 N HA -0.035 4.705 4.740 0.000 0.000 0.289 44 N C 0.262 175.775 175.510 0.006 0.000 1.277 44 N CA 0.112 53.167 53.050 0.008 0.000 0.972 44 N CB -0.014 38.478 38.487 0.007 0.000 1.143 44 N HN 0.712 nan 8.380 nan 0.000 0.578 45 N N -1.104 117.598 118.700 0.003 0.000 2.396 45 N HA -0.134 4.606 4.740 0.000 0.000 0.180 45 N C -0.100 175.413 175.510 0.004 0.000 1.028 45 N CA 0.855 53.906 53.050 0.003 0.000 0.893 45 N CB -0.393 38.094 38.487 0.000 0.000 0.967 45 N HN 0.618 nan 8.380 nan 0.000 0.440 46 Q N -0.815 118.988 119.800 0.006 0.000 2.396 46 Q HA 0.487 4.827 4.340 0.000 0.000 0.221 46 Q C 1.394 177.399 176.000 0.008 0.000 1.025 46 Q CA 0.050 55.858 55.803 0.007 0.000 0.946 46 Q CB 0.529 29.273 28.738 0.009 0.000 1.224 46 Q HN 0.348 nan 8.270 nan 0.000 0.539 47 G N 0.509 109.314 108.800 0.008 0.000 2.679 47 G HA2 -0.114 3.846 3.960 0.000 0.000 0.212 47 G HA3 -0.114 3.846 3.960 0.000 0.000 0.212 47 G C 0.243 175.148 174.900 0.009 0.000 1.137 47 G CA 0.030 45.134 45.100 0.008 0.000 0.787 47 G HN 0.195 nan 8.290 nan 0.000 0.534 48 R N 0.164 120.670 120.500 0.011 0.000 2.774 48 R HA 0.249 4.589 4.340 0.000 0.000 0.269 48 R C 0.532 176.841 176.300 0.015 0.000 1.068 48 R CA -0.329 55.779 56.100 0.014 0.000 1.180 48 R CB 0.337 30.651 30.300 0.022 0.000 1.077 48 R HN 0.176 nan 8.270 nan 0.000 0.513 49 I N -0.426 120.153 120.570 0.014 0.000 2.612 49 I HA 0.135 4.305 4.170 0.000 0.000 0.295 49 I C 1.545 177.684 176.117 0.037 0.000 1.011 49 I CA -0.105 61.203 61.300 0.014 0.000 1.326 49 I CB 1.182 39.174 38.000 -0.012 0.000 1.427 49 I HN 0.630 nan 8.210 nan 0.000 0.537 50 T N 2.572 117.149 114.554 0.039 0.000 3.028 50 T HA 0.228 4.578 4.350 0.000 0.000 0.262 50 T C -0.067 174.668 174.700 0.057 0.000 0.916 50 T CA 0.131 62.260 62.100 0.048 0.000 0.873 50 T CB 0.355 69.235 68.868 0.021 0.000 1.232 50 T HN 0.300 nan 8.240 nan 0.000 0.529 51 V N 3.469 123.416 119.914 0.055 0.000 2.407 51 V HA 0.558 4.678 4.120 0.000 0.000 0.291 51 V C -0.166 175.958 176.094 0.050 0.000 1.018 51 V CA -1.116 61.231 62.300 0.078 0.000 0.842 51 V CB 1.424 33.292 31.823 0.075 0.000 0.996 51 V HN 0.324 nan 8.190 nan 0.000 0.426 52 R N 3.498 124.022 120.500 0.040 0.000 2.694 52 R HA 0.335 4.675 4.340 0.000 0.000 0.268 52 R C 0.046 176.286 176.300 -0.101 0.000 1.061 52 R CA -0.187 55.757 56.100 -0.261 0.000 1.133 52 R CB 0.015 30.004 30.300 -0.518 0.000 1.020 52 R HN 0.633 nan 8.270 nan 0.000 0.475 53 F N -1.367 118.633 119.950 0.082 0.000 3.084 53 F HA -0.260 4.267 4.527 0.000 0.000 0.286 53 F C 0.052 175.904 175.800 0.086 0.000 0.855 53 F CA 0.525 58.574 58.000 0.082 0.000 1.091 53 F CB -1.241 37.836 39.000 0.128 0.000 1.177 53 F HN 0.432 nan 8.300 nan 0.000 0.542 54 R N 0.988 121.583 120.500 0.159 0.000 2.255 54 R HA 0.808 5.148 4.340 0.000 0.000 0.326 54 R C 0.601 176.959 176.300 0.098 0.000 0.986 54 R CA 0.207 56.384 56.100 0.128 0.000 0.847 54 R CB 1.361 31.720 30.300 0.098 0.000 1.111 54 R HN 0.394 nan 8.270 nan 0.000 0.452 55 G N -0.073 108.790 108.800 0.104 0.000 2.356 55 G HA2 0.439 4.399 3.960 0.000 0.000 0.294 55 G HA3 0.439 4.399 3.960 0.000 0.000 0.294 55 G C -0.224 174.732 174.900 0.094 0.000 1.423 55 G CA 0.124 45.276 45.100 0.087 0.000 0.806 55 G HN 0.710 nan 8.290 nan 0.000 0.527 56 G N -1.094 107.756 108.800 0.083 0.000 2.622 56 G HA2 0.468 4.428 3.960 0.000 0.000 0.272 56 G HA3 0.468 4.428 3.960 0.000 0.000 0.272 56 G C 1.211 176.177 174.900 0.111 0.000 1.308 56 G CA 1.403 46.558 45.100 0.093 0.000 0.919 56 G HN 3.062 nan 8.290 nan 0.000 0.565 57 G N -2.949 105.938 108.800 0.144 0.000 2.459 57 G HA2 0.435 4.395 3.960 0.000 0.000 0.685 57 G HA3 0.435 4.395 3.960 0.000 0.000 0.685 57 G C -0.531 174.475 174.900 0.177 0.000 1.303 57 G CA 0.587 45.797 45.100 0.183 0.000 0.907 57 G HN 2.083 nan 8.290 nan 0.000 0.632 58 H N 0.464 119.611 119.070 0.129 0.000 2.582 58 H HA 0.593 5.149 4.556 0.000 0.000 0.345 58 H C 0.886 176.255 175.328 0.070 0.000 1.104 58 H CA 0.007 56.103 56.048 0.081 0.000 1.390 58 H CB 0.982 30.783 29.762 0.064 0.000 1.461 58 H HN 0.660 nan 8.280 nan 0.000 0.551 59 K N 2.858 123.181 120.400 -0.128 0.000 2.485 59 K HA 0.080 4.400 4.320 0.000 0.000 0.277 59 K C -0.677 176.042 176.600 0.198 0.000 0.990 59 K CA 0.511 56.808 56.287 0.017 0.000 0.994 59 K CB 0.370 32.822 32.500 -0.080 0.000 0.906 59 K HN 0.665 nan 8.250 nan 0.000 0.488 60 R N 3.029 123.614 120.500 0.140 0.000 2.725 60 R HA 0.474 4.814 4.340 0.000 0.000 0.277 60 R C -1.373 174.996 176.300 0.114 0.000 0.987 60 R CA -1.174 55.014 56.100 0.146 0.000 0.901 60 R CB 1.162 31.548 30.300 0.143 0.000 1.207 60 R HN 0.275 nan 8.270 nan 0.000 0.463 61 L N 2.591 123.880 121.223 0.109 0.000 2.325 61 L HA 0.351 4.691 4.340 0.000 0.000 0.281 61 L C -0.494 176.447 176.870 0.119 0.000 1.004 61 L CA -0.592 54.308 54.840 0.100 0.000 0.823 61 L CB 0.911 43.010 42.059 0.067 0.000 1.236 61 L HN 0.527 nan 8.230 nan 0.000 0.415 62 Y N 4.194 124.504 120.300 0.017 0.000 2.546 62 Y HA 0.229 4.779 4.550 0.000 0.000 0.351 62 Y C 0.096 176.000 175.900 0.006 0.000 1.266 62 Y CA -0.023 58.082 58.100 0.009 0.000 1.487 62 Y CB 0.483 38.943 38.460 -0.001 0.000 1.365 62 Y HN 0.521 nan 8.280 nan 0.000 0.642 63 R N 5.400 125.265 120.500 -1.059 0.000 2.507 63 R HA 0.272 4.612 4.340 0.000 0.000 0.298 63 R C -1.500 174.113 176.300 -1.145 0.000 1.087 63 R CA -0.897 54.749 56.100 -0.758 0.000 0.917 63 R CB 1.019 31.204 30.300 -0.191 0.000 1.173 63 R HN 0.557 nan 8.270 nan 0.000 0.472 64 I N 4.099 124.156 120.570 -0.855 0.000 2.906 64 I HA -0.130 4.040 4.170 0.000 0.000 0.302 64 I C 0.332 176.206 176.117 -0.405 0.000 1.220 64 I CA 1.085 62.085 61.300 -0.500 0.000 1.441 64 I CB 0.143 37.980 38.000 -0.272 0.000 1.336 64 I HN 0.398 nan 8.210 nan 0.000 0.565 65 I N 4.990 125.338 120.570 -0.369 0.000 2.646 65 I HA 0.231 4.401 4.170 0.000 0.000 0.299 65 I C -0.264 175.523 176.117 -0.549 0.000 1.036 65 I CA -0.771 60.255 61.300 -0.457 0.000 1.074 65 I CB 1.714 39.298 38.000 -0.694 0.000 1.258 65 I HN 0.410 nan 8.210 nan 0.000 0.430 66 D N 4.509 124.694 120.400 -0.358 0.000 2.393 66 D HA 0.261 4.901 4.640 0.000 0.000 0.232 66 D C 0.216 176.434 176.300 -0.137 0.000 1.192 66 D CA 0.081 53.929 54.000 -0.253 0.000 0.882 66 D CB 0.182 40.910 40.800 -0.119 0.000 1.038 66 D HN 0.358 nan 8.370 nan 0.000 0.499 67 F N 1.931 121.845 119.950 -0.061 0.000 2.721 67 F HA 0.084 4.611 4.527 0.000 0.000 0.301 67 F C 1.685 177.423 175.800 -0.102 0.000 1.096 67 F CA -0.293 57.695 58.000 -0.020 0.000 1.308 67 F CB 0.563 39.578 39.000 0.026 0.000 1.086 67 F HN 0.274 nan 8.300 nan 0.000 0.587 68 K N 0.993 121.263 120.400 -0.216 0.000 2.814 68 K HA 0.190 4.510 4.320 0.000 0.000 0.213 68 K C 0.282 176.159 176.600 -1.206 0.000 1.113 68 K CA -0.505 55.204 56.287 -0.963 0.000 1.145 68 K CB 0.072 31.904 32.500 -1.114 0.000 0.948 68 K HN -0.025 nan 8.250 nan 0.000 0.464 69 R N 1.621 121.886 120.500 -0.391 0.000 2.637 69 R HA -0.122 4.218 4.340 0.000 0.000 0.331 69 R C -0.828 175.366 176.300 -0.176 0.000 1.166 69 R CA 0.557 56.528 56.100 -0.215 0.000 0.993 69 R CB -0.278 30.041 30.300 0.032 0.000 1.012 69 R HN 0.808 nan 8.270 nan 0.000 0.461 70 W N 1.593 122.735 121.300 -0.263 0.000 0.554 70 W HA 0.113 4.773 4.660 0.000 0.000 0.135 70 W C 0.147 176.547 176.519 -0.198 0.000 0.602 70 W CA -0.300 56.821 57.345 -0.373 0.000 0.330 70 W CB -0.603 28.372 29.460 -0.809 0.000 0.678 70 W HN 0.288 nan 8.180 nan 0.000 0.342 71 D N 2.273 122.412 120.400 -0.435 0.000 2.265 71 D HA -0.128 4.512 4.640 0.000 0.000 0.208 71 D C 0.277 176.488 176.300 -0.148 0.000 0.977 71 D CA 1.313 55.143 54.000 -0.284 0.000 0.871 71 D CB 0.207 40.783 40.800 -0.372 0.000 0.925 71 D HN 0.337 nan 8.370 nan 0.000 0.485 72 K N 0.278 120.605 120.400 -0.122 0.000 2.753 72 K HA 0.263 4.583 4.320 0.000 0.000 0.185 72 K C -0.869 175.765 176.600 0.057 0.000 1.071 72 K CA -0.491 55.752 56.287 -0.073 0.000 0.999 72 K CB 2.300 34.652 32.500 -0.246 0.000 1.244 72 K HN -0.180 nan 8.250 nan 0.000 0.594 73 V N 0.789 120.747 119.914 0.074 0.000 2.740 73 V HA 0.107 4.227 4.120 0.000 0.000 0.303 73 V C 1.608 177.756 176.094 0.090 0.000 1.054 73 V CA 1.239 63.602 62.300 0.105 0.000 1.106 73 V CB 0.859 32.749 31.823 0.112 0.000 0.957 73 V HN 1.044 nan 8.190 nan 0.000 0.486 74 G N 4.117 112.972 108.800 0.091 0.000 2.480 74 G HA2 -0.246 3.714 3.960 0.000 0.000 0.246 74 G HA3 -0.246 3.714 3.960 0.000 0.000 0.246 74 G C 0.298 175.248 174.900 0.083 0.000 1.073 74 G CA 0.269 45.410 45.100 0.069 0.000 0.643 74 G HN 0.548 nan 8.290 nan 0.000 0.525 75 I N 3.586 124.226 120.570 0.115 0.000 2.517 75 I HA 0.260 4.430 4.170 0.000 0.000 0.285 75 I C -1.403 174.828 176.117 0.190 0.000 1.106 75 I CA -2.219 59.175 61.300 0.157 0.000 1.402 75 I CB 0.304 38.417 38.000 0.187 0.000 1.399 75 I HN 0.046 nan 8.210 nan 0.000 0.535 76 P HA 0.584 nan 4.420 nan 0.000 0.282 76 P C -1.127 176.121 177.300 -0.086 0.000 1.287 76 P CA -0.539 62.569 63.100 0.013 0.000 0.792 76 P CB 1.062 32.768 31.700 0.011 0.000 1.163 77 A N -0.661 122.045 122.820 -0.190 0.000 2.577 77 A HA 0.505 4.825 4.320 0.000 0.000 0.297 77 A C -1.284 176.211 177.584 -0.148 0.000 1.060 77 A CA -0.604 51.266 52.037 -0.279 0.000 0.697 77 A CB 1.227 19.742 19.000 -0.808 0.000 1.281 77 A HN 0.368 nan 8.150 nan 0.000 0.402 78 K N 2.324 122.687 120.400 -0.061 0.000 2.253 78 K HA 0.450 4.770 4.320 0.000 0.000 0.277 78 K C -0.604 175.998 176.600 0.003 0.000 1.053 78 K CA -0.284 55.995 56.287 -0.014 0.000 0.892 78 K CB 1.015 33.528 32.500 0.021 0.000 1.102 78 K HN 0.554 nan 8.250 nan 0.000 0.469 79 V N 4.633 124.536 119.914 -0.019 0.000 2.425 79 V HA -0.021 4.099 4.120 0.000 0.000 0.276 79 V C 1.251 177.359 176.094 0.024 0.000 1.017 79 V CA 0.433 62.724 62.300 -0.016 0.000 1.062 79 V CB 0.435 32.245 31.823 -0.021 0.000 0.997 79 V HN 0.846 nan 8.190 nan 0.000 0.476 80 A N 4.156 127.007 122.820 0.052 0.000 2.348 80 A HA 0.777 5.097 4.320 0.000 0.000 0.224 80 A C 0.860 178.480 177.584 0.060 0.000 1.227 80 A CA 0.612 52.717 52.037 0.114 0.000 0.885 80 A CB 0.297 19.509 19.000 0.355 0.000 0.933 80 A HN 1.267 nan 8.150 nan 0.000 0.506 81 A N -0.067 122.757 122.820 0.005 0.000 2.565 81 A HA 0.550 4.870 4.320 0.000 0.000 0.298 81 A C -1.399 176.151 177.584 -0.058 0.000 1.062 81 A CA -0.420 51.608 52.037 -0.015 0.000 0.723 81 A CB 0.615 19.610 19.000 -0.009 0.000 1.282 81 A HN 0.093 nan 8.150 nan 0.000 0.400 82 I N 2.517 123.061 120.570 -0.043 0.000 2.307 82 I HA 0.341 4.511 4.170 0.000 0.000 0.289 82 I C 0.352 176.433 176.117 -0.060 0.000 1.021 82 I CA 0.189 61.454 61.300 -0.058 0.000 1.224 82 I CB 0.577 38.567 38.000 -0.017 0.000 1.376 82 I HN 0.734 nan 8.210 nan 0.000 0.470 83 E N 4.360 124.479 120.200 -0.135 0.000 2.232 83 E HA 0.298 4.648 4.350 0.000 0.000 0.264 83 E C -1.260 175.315 176.600 -0.042 0.000 0.973 83 E CA -0.841 55.494 56.400 -0.108 0.000 0.849 83 E CB 2.468 32.031 29.700 -0.228 0.000 1.198 83 E HN 0.383 nan 8.360 nan 0.000 0.407 84 Y N 1.337 121.581 120.300 -0.094 0.000 2.304 84 Y HA 0.230 4.780 4.550 0.000 0.000 0.328 84 Y C -0.840 175.022 175.900 -0.064 0.000 1.123 84 Y CA -0.259 57.808 58.100 -0.054 0.000 1.218 84 Y CB 0.981 39.407 38.460 -0.056 0.000 1.207 84 Y HN 0.325 nan 8.280 nan 0.000 0.495 85 D N 7.830 127.755 120.400 -0.790 0.000 2.549 85 D HA 0.332 4.972 4.640 0.000 0.000 0.251 85 D C -2.252 173.565 176.300 -0.805 0.000 1.153 85 D CA -2.372 51.253 54.000 -0.625 0.000 0.861 85 D CB 2.088 42.706 40.800 -0.303 0.000 1.207 85 D HN 0.355 nan 8.370 nan 0.000 0.543 86 P HA 0.052 nan 4.420 nan 0.000 0.245 86 P C 0.162 177.420 177.300 -0.069 0.000 1.212 86 P CA 0.212 63.152 63.100 -0.266 0.000 0.774 86 P CB 0.500 32.191 31.700 -0.015 0.000 0.999 87 N N 0.566 119.228 118.700 -0.062 0.000 2.280 87 N HA 0.049 4.789 4.740 0.000 0.000 0.192 87 N C 0.671 176.204 175.510 0.038 0.000 1.109 87 N CA 0.236 53.313 53.050 0.046 0.000 0.855 87 N CB 0.436 39.011 38.487 0.147 0.000 0.974 87 N HN 0.437 nan 8.380 nan 0.000 0.482 88 R N -2.009 118.475 120.500 -0.027 0.000 2.690 88 R HA 0.312 4.652 4.340 0.000 0.000 0.269 88 R C 0.541 176.783 176.300 -0.096 0.000 1.037 88 R CA -0.546 55.537 56.100 -0.030 0.000 0.877 88 R CB 0.330 30.635 30.300 0.009 0.000 1.255 88 R HN -0.115 nan 8.270 nan 0.000 0.467 89 S N 0.269 115.876 115.700 -0.154 0.000 2.399 89 S HA -0.053 4.417 4.470 0.000 0.000 0.231 89 S C 1.223 175.677 174.600 -0.244 0.000 1.022 89 S CA 0.597 58.583 58.200 -0.358 0.000 0.983 89 S CB -0.302 62.589 63.200 -0.515 0.000 0.803 89 S HN 0.748 nan 8.310 nan 0.000 0.480 90 A N 2.283 125.017 122.820 -0.143 0.000 2.310 90 A HA 0.595 4.915 4.320 0.000 0.000 0.260 90 A C 0.479 178.016 177.584 -0.078 0.000 1.112 90 A CA -0.591 51.388 52.037 -0.097 0.000 0.804 90 A CB 0.340 19.293 19.000 -0.077 0.000 1.081 90 A HN 0.363 nan 8.150 nan 0.000 0.499 91 R N -0.316 120.148 120.500 -0.061 0.000 2.532 91 R HA 0.456 4.796 4.340 0.000 0.000 0.295 91 R C -0.633 175.607 176.300 -0.099 0.000 0.968 91 R CA -0.550 55.513 56.100 -0.061 0.000 0.916 91 R CB 1.095 31.390 30.300 -0.009 0.000 1.124 91 R HN 0.735 nan 8.270 nan 0.000 0.463 92 I N -1.062 119.410 120.570 -0.163 0.000 2.577 92 I HA 0.622 4.792 4.170 0.000 0.000 0.300 92 I C -0.188 175.769 176.117 -0.266 0.000 0.990 92 I CA -0.467 60.696 61.300 -0.228 0.000 1.283 92 I CB 1.675 39.448 38.000 -0.378 0.000 1.411 92 I HN 0.552 nan 8.210 nan 0.000 0.515 93 A N 6.725 129.411 122.820 -0.224 0.000 2.310 93 A HA 0.513 4.833 4.320 0.000 0.000 0.304 93 A C -0.565 176.917 177.584 -0.171 0.000 1.231 93 A CA -0.641 51.293 52.037 -0.172 0.000 0.799 93 A CB 0.646 19.602 19.000 -0.073 0.000 1.162 93 A HN 0.873 nan 8.150 nan 0.000 0.486 94 L N 5.327 126.420 121.223 -0.218 0.000 2.385 94 L HA 0.417 4.757 4.340 0.000 0.000 0.281 94 L C -1.085 175.740 176.870 -0.076 0.000 1.106 94 L CA -0.051 54.766 54.840 -0.039 0.000 0.856 94 L CB -0.028 42.036 42.059 0.009 0.000 1.186 94 L HN 0.651 nan 8.230 nan 0.000 0.453 95 L N 3.425 124.603 121.223 -0.075 0.000 2.322 95 L HA 0.565 4.905 4.340 0.000 0.000 0.269 95 L C -0.718 176.023 176.870 -0.214 0.000 1.012 95 L CA -0.709 54.053 54.840 -0.130 0.000 0.815 95 L CB 1.223 43.200 42.059 -0.136 0.000 1.295 95 L HN 0.406 nan 8.230 nan 0.000 0.438 96 H N 0.419 119.472 119.070 -0.028 0.000 2.595 96 H HA 0.479 5.035 4.556 0.000 0.000 0.313 96 H C -1.160 174.156 175.328 -0.021 0.000 1.023 96 H CA -0.191 55.868 56.048 0.018 0.000 1.218 96 H CB 0.755 30.530 29.762 0.022 0.000 1.403 96 H HN 0.511 nan 8.280 nan 0.000 0.477 97 Y N 2.100 122.460 120.300 0.100 0.000 2.511 97 Y HA -0.103 4.447 4.550 0.000 0.000 0.332 97 Y C 1.730 177.669 175.900 0.065 0.000 1.177 97 Y CA -0.052 58.084 58.100 0.060 0.000 1.422 97 Y CB 0.724 39.198 38.460 0.024 0.000 1.271 97 Y HN 0.571 nan 8.280 nan 0.000 0.550 98 V N -0.966 119.052 119.914 0.173 0.000 2.720 98 V HA -0.221 3.899 4.120 0.000 0.000 0.256 98 V C 1.497 177.654 176.094 0.106 0.000 1.082 98 V CA 2.020 64.384 62.300 0.107 0.000 1.101 98 V CB -0.328 31.537 31.823 0.070 0.000 0.693 98 V HN 0.813 nan 8.190 nan 0.000 0.479 99 D N 1.241 121.729 120.400 0.147 0.000 2.378 99 D HA 0.097 4.737 4.640 0.000 0.000 0.222 99 D C 1.834 178.171 176.300 0.062 0.000 0.980 99 D CA 1.173 55.222 54.000 0.082 0.000 0.907 99 D CB -0.309 40.520 40.800 0.048 0.000 0.899 99 D HN 0.764 nan 8.370 nan 0.000 0.527 100 G N 0.355 109.215 108.800 0.099 0.000 2.176 100 G HA2 -0.305 3.655 3.960 0.000 0.000 0.253 100 G HA3 -0.305 3.655 3.960 0.000 0.000 0.253 100 G C 0.234 175.188 174.900 0.090 0.000 0.979 100 G CA 0.398 45.546 45.100 0.081 0.000 0.641 100 G HN 0.497 nan 8.290 nan 0.000 0.530 101 E N 1.087 121.341 120.200 0.089 0.000 2.249 101 E HA 0.637 4.987 4.350 0.000 0.000 0.280 101 E C 0.231 176.922 176.600 0.152 0.000 1.016 101 E CA -0.474 55.946 56.400 0.033 0.000 0.830 101 E CB 0.461 30.074 29.700 -0.145 0.000 1.081 101 E HN 0.363 nan 8.360 nan 0.000 0.395 102 K N 4.281 124.722 120.400 0.069 0.000 2.221 102 K HA 0.608 4.928 4.320 0.000 0.000 0.258 102 K C -0.390 176.193 176.600 -0.029 0.000 0.944 102 K CA -0.955 55.351 56.287 0.032 0.000 0.823 102 K CB 1.786 34.256 32.500 -0.050 0.000 1.113 102 K HN 0.390 nan 8.250 nan 0.000 0.431 103 R N 1.584 122.097 120.500 0.023 0.000 2.739 103 R HA 0.359 4.699 4.340 0.000 0.000 0.271 103 R C -1.201 175.169 176.300 0.117 0.000 1.010 103 R CA -0.973 55.119 56.100 -0.012 0.000 0.897 103 R CB 0.992 31.346 30.300 0.090 0.000 1.236 103 R HN 0.439 nan 8.270 nan 0.000 0.466 104 Y N 0.895 121.131 120.300 -0.108 0.000 2.387 104 Y HA 0.613 5.163 4.550 0.000 0.000 0.330 104 Y C 0.427 176.272 175.900 -0.093 0.000 1.133 104 Y CA -1.339 56.691 58.100 -0.117 0.000 1.152 104 Y CB 1.302 39.663 38.460 -0.164 0.000 1.215 104 Y HN 0.460 nan 8.280 nan 0.000 0.466 105 I N 3.774 124.402 120.570 0.097 0.000 2.692 105 I HA 0.325 4.495 4.170 0.000 0.000 0.293 105 I C -1.028 175.132 176.117 0.072 0.000 1.200 105 I CA -1.460 59.895 61.300 0.091 0.000 1.036 105 I CB 1.363 39.430 38.000 0.111 0.000 1.258 105 I HN 0.431 nan 8.210 nan 0.000 0.421 106 I N 5.961 126.611 120.570 0.135 0.000 3.136 106 I HA 0.087 4.257 4.170 0.000 0.000 0.298 106 I C 0.876 176.971 176.117 -0.036 0.000 1.232 106 I CA 0.409 61.743 61.300 0.057 0.000 1.379 106 I CB -0.982 37.071 38.000 0.089 0.000 1.411 106 I HN 0.493 nan 8.210 nan 0.000 0.532 107 A N 9.048 131.830 122.820 -0.063 0.000 2.505 107 A HA 0.403 4.723 4.320 0.000 0.000 0.271 107 A C -1.849 175.673 177.584 -0.102 0.000 1.112 107 A CA -0.932 51.068 52.037 -0.062 0.000 0.781 107 A CB -0.922 18.041 19.000 -0.061 0.000 1.059 107 A HN 0.690 nan 8.150 nan 0.000 0.508 108 P HA 0.069 nan 4.420 nan 0.000 0.274 108 P C -0.398 176.891 177.300 -0.019 0.000 1.237 108 P CA -0.493 62.551 63.100 -0.093 0.000 0.793 108 P CB 0.640 32.422 31.700 0.138 0.000 0.977 109 D N 0.799 121.195 120.400 -0.008 0.000 2.458 109 D HA 0.116 4.756 4.640 0.000 0.000 0.243 109 D C 0.903 177.219 176.300 0.027 0.000 1.146 109 D CA 0.954 54.960 54.000 0.010 0.000 0.877 109 D CB -0.088 40.721 40.800 0.016 0.000 1.176 109 D HN 0.699 nan 8.370 nan 0.000 0.461 110 G N 3.615 112.428 108.800 0.021 0.000 2.248 110 G HA2 -0.172 3.788 3.960 0.000 0.000 0.252 110 G HA3 -0.172 3.788 3.960 0.000 0.000 0.252 110 G C -0.179 174.736 174.900 0.024 0.000 1.085 110 G CA -0.190 44.924 45.100 0.023 0.000 0.845 110 G HN 0.484 nan 8.290 nan 0.000 0.494 111 L N 0.911 122.145 121.223 0.019 0.000 2.337 111 L HA 0.585 4.925 4.340 0.000 0.000 0.269 111 L C -0.019 176.857 176.870 0.010 0.000 1.018 111 L CA -0.478 54.372 54.840 0.017 0.000 0.876 111 L CB 0.813 42.882 42.059 0.017 0.000 1.236 111 L HN 0.315 nan 8.230 nan 0.000 0.436 112 Q N 2.079 121.885 119.800 0.010 0.000 2.259 112 Q HA 0.341 4.681 4.340 0.000 0.000 0.249 112 Q C -0.130 175.874 176.000 0.007 0.000 0.914 112 Q CA -0.341 55.468 55.803 0.008 0.000 0.904 112 Q CB 1.945 30.688 28.738 0.009 0.000 1.213 112 Q HN 0.408 nan 8.270 nan 0.000 0.428 113 V N 2.889 122.807 119.914 0.007 0.000 2.475 113 V HA 0.245 4.365 4.120 0.000 0.000 0.292 113 V C 1.278 177.378 176.094 0.011 0.000 1.003 113 V CA 1.976 64.282 62.300 0.009 0.000 1.120 113 V CB -0.331 31.500 31.823 0.014 0.000 0.937 113 V HN 1.055 nan 8.190 nan 0.000 0.476 114 G N 3.523 112.329 108.800 0.011 0.000 3.330 114 G HA2 -0.154 3.806 3.960 0.000 0.000 0.197 114 G HA3 -0.154 3.806 3.960 0.000 0.000 0.197 114 G C 0.187 175.089 174.900 0.003 0.000 1.284 114 G CA -0.252 44.854 45.100 0.010 0.000 0.921 114 G HN 0.581 nan 8.290 nan 0.000 0.466 115 Q N 1.150 120.951 119.800 0.003 0.000 2.757 115 Q HA 0.103 4.443 4.340 0.000 0.000 0.366 115 Q C 0.301 176.297 176.000 -0.008 0.000 1.083 115 Q CA 0.597 56.401 55.803 0.001 0.000 1.146 115 Q CB 0.372 29.113 28.738 0.005 0.000 1.060 115 Q HN 0.461 nan 8.270 nan 0.000 0.416 116 Q N 2.756 122.552 119.800 -0.008 0.000 2.409 116 Q HA 0.156 4.496 4.340 0.000 0.000 0.240 116 Q C -0.966 175.021 176.000 -0.022 0.000 1.226 116 Q CA 0.099 55.892 55.803 -0.016 0.000 0.895 116 Q CB 0.315 29.048 28.738 -0.008 0.000 1.491 116 Q HN 0.483 nan 8.270 nan 0.000 0.509 117 V N 4.335 124.223 119.914 -0.043 0.000 2.953 117 V HA 0.702 4.822 4.120 0.000 0.000 0.304 117 V C -0.299 175.758 176.094 -0.061 0.000 1.073 117 V CA -0.074 62.199 62.300 -0.044 0.000 1.064 117 V CB 1.601 33.391 31.823 -0.055 0.000 1.047 117 V HN 0.629 nan 8.190 nan 0.000 0.478 118 V N 4.077 123.977 119.914 -0.023 0.000 3.153 118 V HA 0.992 5.112 4.120 0.000 0.000 0.306 118 V C -0.722 175.407 176.094 0.059 0.000 1.550 118 V CA 0.091 62.395 62.300 0.006 0.000 1.027 118 V CB 2.008 33.841 31.823 0.018 0.000 1.071 118 V HN 1.545 nan 8.190 nan 0.000 0.475 119 A N -0.437 122.440 122.820 0.096 0.000 2.557 119 A HA 1.023 5.343 4.320 0.000 0.000 0.292 119 A C -0.086 177.586 177.584 0.145 0.000 1.139 119 A CA 0.107 52.235 52.037 0.152 0.000 0.665 119 A CB 1.054 20.163 19.000 0.183 0.000 1.285 119 A HN 2.770 nan 8.150 nan 0.000 0.433 120 G N -1.288 107.655 108.800 0.238 0.000 2.570 120 G HA2 0.205 4.165 3.960 0.000 0.000 0.686 120 G HA3 0.205 4.165 3.960 0.000 0.000 0.686 120 G C -2.442 172.424 174.900 -0.057 0.000 1.257 120 G CA -0.054 45.139 45.100 0.155 0.000 0.846 120 G HN 0.608 nan 8.290 nan 0.000 0.627 121 P HA 0.003 nan 4.420 nan 0.000 0.217 121 P C 1.504 178.343 177.300 -0.768 0.000 1.150 121 P CA 1.831 64.451 63.100 -0.801 0.000 0.832 121 P CB 0.016 31.324 31.700 -0.654 0.000 0.787 122 D N -0.165 120.033 120.400 -0.336 0.000 2.312 122 D HA -0.021 4.620 4.640 0.000 0.000 0.211 122 D C 0.711 176.939 176.300 -0.122 0.000 0.964 122 D CA 0.200 54.091 54.000 -0.182 0.000 0.877 122 D CB -1.224 39.532 40.800 -0.075 0.000 0.924 122 D HN 0.044 nan 8.370 nan 0.000 0.515 123 A N 2.166 124.916 122.820 -0.116 0.000 2.587 123 A HA 0.225 4.545 4.320 0.000 0.000 0.233 123 A C -1.893 175.667 177.584 -0.039 0.000 1.049 123 A CA -0.603 51.403 52.037 -0.050 0.000 0.754 123 A CB -0.453 18.535 19.000 -0.021 0.000 0.977 123 A HN 0.206 nan 8.150 nan 0.000 0.509 124 P HA 0.215 nan 4.420 nan 0.000 0.274 124 P C -0.423 176.881 177.300 0.006 0.000 1.231 124 P CA -0.296 62.804 63.100 0.001 0.000 0.790 124 P CB 0.436 32.139 31.700 0.006 0.000 0.951 125 I N 0.637 121.215 120.570 0.013 0.000 2.882 125 I HA 0.093 4.263 4.170 0.000 0.000 0.276 125 I C 1.357 177.484 176.117 0.016 0.000 1.096 125 I CA 0.592 61.902 61.300 0.016 0.000 1.872 125 I CB -1.484 36.529 38.000 0.022 0.000 1.383 125 I HN 0.315 nan 8.210 nan 0.000 0.758 126 Q N 1.043 120.852 119.800 0.016 0.000 2.199 126 Q HA 0.446 4.786 4.340 0.000 0.000 0.232 126 Q C -0.267 175.747 176.000 0.023 0.000 0.969 126 Q CA -0.893 54.920 55.803 0.018 0.000 0.925 126 Q CB 1.717 30.464 28.738 0.015 0.000 1.198 126 Q HN 0.224 nan 8.270 nan 0.000 0.494 127 V N 2.666 122.595 119.914 0.025 0.000 2.441 127 V HA 0.117 4.237 4.120 0.000 0.000 0.279 127 V C 1.220 177.340 176.094 0.043 0.000 0.990 127 V CA 1.584 63.905 62.300 0.035 0.000 1.116 127 V CB -0.538 31.305 31.823 0.032 0.000 0.977 127 V HN 1.102 nan 8.190 nan 0.000 0.470 128 G N 3.866 112.701 108.800 0.059 0.000 2.194 128 G HA2 -0.232 3.728 3.960 0.000 0.000 0.236 128 G HA3 -0.232 3.728 3.960 0.000 0.000 0.236 128 G C 0.294 175.230 174.900 0.059 0.000 0.987 128 G CA 0.026 45.175 45.100 0.082 0.000 0.635 128 G HN 0.605 nan 8.290 nan 0.000 0.520 129 N N 0.944 119.667 118.700 0.037 0.000 2.317 129 N HA 0.664 5.404 4.740 0.000 0.000 0.245 129 N C 0.438 175.975 175.510 0.045 0.000 1.294 129 N CA 0.828 53.901 53.050 0.038 0.000 0.924 129 N CB 0.894 39.398 38.487 0.027 0.000 1.186 129 N HN 1.045 nan 8.380 nan 0.000 0.495 130 A N -0.278 122.592 122.820 0.084 0.000 2.469 130 A HA 0.852 5.172 4.320 0.000 0.000 0.299 130 A C -1.433 176.261 177.584 0.184 0.000 1.098 130 A CA -0.465 51.659 52.037 0.144 0.000 0.737 130 A CB 0.874 20.006 19.000 0.220 0.000 1.312 130 A HN 0.559 nan 8.150 nan 0.000 0.414 131 L N -3.338 117.987 121.223 0.170 0.000 3.055 131 L HA 0.587 4.927 4.340 0.000 0.000 0.260 131 L C -3.276 173.273 176.870 -0.535 0.000 0.986 131 L CA -1.613 53.155 54.840 -0.120 0.000 1.009 131 L CB 0.015 41.983 42.059 -0.151 0.000 1.508 131 L HN 0.343 nan 8.230 nan 0.000 0.407 132 P HA 0.259 nan 4.420 nan 0.000 0.268 132 P C 0.907 178.102 177.300 -0.174 0.000 1.208 132 P CA -0.033 62.673 63.100 -0.657 0.000 0.777 132 P CB 0.563 32.038 31.700 -0.375 0.000 0.875 133 L N 1.522 122.670 121.223 -0.126 0.000 2.093 133 L HA -0.163 4.177 4.340 0.000 0.000 0.208 133 L C 2.534 179.378 176.870 -0.044 0.000 1.085 133 L CA 1.508 56.313 54.840 -0.058 0.000 0.755 133 L CB -0.428 41.597 42.059 -0.055 0.000 0.904 133 L HN 0.384 nan 8.230 nan 0.000 0.435 134 R N -0.575 119.877 120.500 -0.080 0.000 2.113 134 R HA -0.227 4.113 4.340 0.000 0.000 0.244 134 R C 2.185 178.360 176.300 -0.209 0.000 1.142 134 R CA 1.890 57.875 56.100 -0.193 0.000 0.953 134 R CB -0.572 29.534 30.300 -0.325 0.000 0.860 134 R HN 0.251 nan 8.270 nan 0.000 0.438 135 F N 0.941 120.820 119.950 -0.118 0.000 2.293 135 F HA 0.071 4.598 4.527 0.000 0.000 0.297 135 F C 1.242 177.001 175.800 -0.069 0.000 1.089 135 F CA 0.075 58.023 58.000 -0.087 0.000 1.377 135 F CB -0.277 38.671 39.000 -0.088 0.000 1.051 135 F HN -0.132 nan 8.300 nan 0.000 0.511 136 I N 3.229 123.865 120.570 0.110 0.000 2.943 136 I HA -0.077 4.093 4.170 0.000 0.000 0.296 136 I C -2.070 174.061 176.117 0.023 0.000 1.220 136 I CA -1.406 59.922 61.300 0.047 0.000 1.409 136 I CB -0.460 37.549 38.000 0.015 0.000 1.374 136 I HN -0.230 nan 8.210 nan 0.000 0.545 137 P HA -0.055 nan 4.420 nan 0.000 0.262 137 P C -0.113 177.189 177.300 0.004 0.000 1.182 137 P CA -0.052 63.055 63.100 0.012 0.000 0.761 137 P CB 0.493 32.203 31.700 0.017 0.000 0.795 138 V N 4.032 123.944 119.914 -0.004 0.000 2.673 138 V HA 0.317 4.437 4.120 0.000 0.000 0.303 138 V C 1.355 177.449 176.094 0.001 0.000 1.046 138 V CA 1.726 64.023 62.300 -0.005 0.000 1.126 138 V CB -0.386 31.430 31.823 -0.011 0.000 0.934 138 V HN 0.975 nan 8.190 nan 0.000 0.487 139 G N 3.608 112.411 108.800 0.004 0.000 2.175 139 G HA2 -0.216 3.744 3.960 0.000 0.000 0.244 139 G HA3 -0.216 3.744 3.960 0.000 0.000 0.244 139 G C 0.253 175.160 174.900 0.011 0.000 0.982 139 G CA 0.184 45.289 45.100 0.007 0.000 0.641 139 G HN 1.093 nan 8.290 nan 0.000 0.527 140 T N 0.926 115.487 114.554 0.012 0.000 2.904 140 T HA 0.545 4.895 4.350 0.000 0.000 0.290 140 T C 0.800 175.511 174.700 0.019 0.000 1.018 140 T CA 0.234 62.343 62.100 0.015 0.000 1.075 140 T CB 2.121 70.997 68.868 0.014 0.000 0.986 140 T HN 1.365 nan 8.240 nan 0.000 0.523 141 V N 0.659 120.587 119.914 0.024 0.000 2.617 141 V HA 0.915 5.035 4.120 0.000 0.000 0.298 141 V C -0.160 175.953 176.094 0.032 0.000 1.048 141 V CA -0.718 61.602 62.300 0.033 0.000 0.964 141 V CB 1.322 33.170 31.823 0.042 0.000 1.004 141 V HN 0.718 nan 8.190 nan 0.000 0.466 142 V N 4.668 124.603 119.914 0.036 0.000 3.023 142 V HA 0.568 4.689 4.120 0.000 0.000 0.294 142 V C -0.735 175.378 176.094 0.032 0.000 1.324 142 V CA -0.180 62.118 62.300 -0.002 0.000 0.979 142 V CB 1.956 33.761 31.823 -0.031 0.000 1.093 142 V HN 1.474 nan 8.190 nan 0.000 0.434 143 H N 4.027 123.125 119.070 0.045 0.000 3.065 143 H HA 0.772 5.328 4.556 0.000 0.000 0.279 143 H C 0.563 175.920 175.328 0.049 0.000 1.594 143 H CA -0.257 55.814 56.048 0.038 0.000 1.547 143 H CB 1.609 31.391 29.762 0.034 0.000 1.771 143 H HN 2.012 nan 8.280 nan 0.000 0.871 144 A N 0.496 123.495 122.820 0.299 0.000 2.208 144 A HA -0.128 4.192 4.320 0.000 0.000 0.277 144 A C -0.011 177.628 177.584 0.091 0.000 1.377 144 A CA 0.832 52.979 52.037 0.183 0.000 0.758 144 A CB -2.455 16.750 19.000 0.342 0.000 1.122 144 A HN 0.437 nan 8.150 nan 0.000 0.350 145 V N 1.234 121.187 119.914 0.065 0.000 2.607 145 V HA 0.326 4.446 4.120 0.000 0.000 0.289 145 V C 0.770 176.918 176.094 0.090 0.000 1.053 145 V CA -0.159 62.186 62.300 0.074 0.000 0.996 145 V CB 1.646 33.504 31.823 0.058 0.000 0.995 145 V HN 0.752 nan 8.190 nan 0.000 0.476 146 E N 1.887 122.167 120.200 0.134 0.000 2.283 146 E HA 0.242 4.592 4.350 0.000 0.000 0.278 146 E C 0.334 176.995 176.600 0.103 0.000 1.027 146 E CA -0.618 55.870 56.400 0.147 0.000 0.843 146 E CB 1.440 31.272 29.700 0.220 0.000 1.062 146 E HN 0.581 nan 8.360 nan 0.000 0.401 147 L N 3.914 125.186 121.223 0.082 0.000 2.034 147 L HA 0.110 4.450 4.340 0.000 0.000 0.203 147 L C 0.070 176.980 176.870 0.067 0.000 1.074 147 L CA 1.640 56.519 54.840 0.064 0.000 0.748 147 L CB 0.085 42.164 42.059 0.034 0.000 0.905 147 L HN 0.578 nan 8.230 nan 0.000 0.439 148 E N 0.603 120.831 120.200 0.047 0.000 2.238 148 E HA 0.336 4.686 4.350 0.000 0.000 0.267 148 E C -2.450 174.154 176.600 0.007 0.000 0.887 148 E CA -2.477 53.931 56.400 0.014 0.000 0.769 148 E CB 1.311 31.002 29.700 -0.015 0.000 1.187 148 E HN 0.044 nan 8.360 nan 0.000 0.416 149 P HA -0.078 nan 4.420 nan 0.000 0.266 149 P C -0.318 176.933 177.300 -0.082 0.000 1.195 149 P CA 0.083 63.119 63.100 -0.107 0.000 0.768 149 P CB 0.524 32.119 31.700 -0.175 0.000 0.838 150 K N 0.518 120.826 120.400 -0.153 0.000 3.529 150 K HA -0.188 4.132 4.320 0.000 0.000 0.313 150 K C 0.925 177.730 176.600 0.342 0.000 1.316 150 K CA 1.272 57.639 56.287 0.133 0.000 0.988 150 K CB -1.960 30.573 32.500 0.055 0.000 1.252 150 K HN 0.596 nan 8.250 nan 0.000 0.438 151 K N 0.467 121.023 120.400 0.260 0.000 2.284 151 K HA 0.128 4.448 4.320 0.000 0.000 0.198 151 K C 0.895 177.646 176.600 0.251 0.000 1.048 151 K CA 0.832 57.242 56.287 0.205 0.000 0.987 151 K CB 0.500 33.069 32.500 0.113 0.000 0.800 151 K HN 0.420 nan 8.250 nan 0.000 0.486 152 G N 0.915 109.939 108.800 0.373 0.000 2.576 152 G HA2 0.059 4.019 3.960 0.000 0.000 0.686 152 G HA3 0.059 4.019 3.960 0.000 0.000 0.686 152 G C -0.829 174.211 174.900 0.234 0.000 1.242 152 G CA -0.663 44.626 45.100 0.315 0.000 0.819 152 G HN 0.253 nan 8.290 nan 0.000 0.655 153 A N 0.635 123.585 122.820 0.216 0.000 2.498 153 A HA 0.650 4.970 4.320 0.000 0.000 0.239 153 A C 1.089 178.601 177.584 -0.119 0.000 1.068 153 A CA 1.130 53.206 52.037 0.065 0.000 0.766 153 A CB 0.310 19.340 19.000 0.049 0.000 1.003 153 A HN 0.969 nan 8.150 nan 0.000 0.497 154 K N 0.644 120.991 120.400 -0.088 0.000 2.608 154 K HA 0.210 4.530 4.320 0.000 0.000 0.209 154 K C -1.280 175.271 176.600 -0.081 0.000 1.369 154 K CA -0.106 56.113 56.287 -0.113 0.000 1.029 154 K CB 0.436 32.911 32.500 -0.040 0.000 1.139 154 K HN 0.511 nan 8.250 nan 0.000 0.623 155 L N 0.711 121.903 121.223 -0.051 0.000 2.362 155 L HA 0.548 4.888 4.340 0.000 0.000 0.271 155 L C -0.411 176.457 176.870 -0.003 0.000 1.002 155 L CA -0.555 54.275 54.840 -0.017 0.000 0.818 155 L CB 1.659 43.727 42.059 0.015 0.000 1.298 155 L HN 0.195 nan 8.230 nan 0.000 0.420 156 A N 3.053 125.876 122.820 0.006 0.000 1.936 156 A HA -0.177 4.143 4.320 0.000 0.000 0.254 156 A C 0.775 178.376 177.584 0.028 0.000 1.352 156 A CA 1.343 53.399 52.037 0.032 0.000 0.724 156 A CB -1.094 17.950 19.000 0.074 0.000 1.196 156 A HN 0.856 nan 8.150 nan 0.000 0.283 157 R N -0.014 120.472 120.500 -0.024 0.000 2.526 157 R HA 0.479 4.819 4.340 0.000 0.000 0.346 157 R C 0.671 176.940 176.300 -0.053 0.000 0.926 157 R CA 0.253 56.322 56.100 -0.052 0.000 1.147 157 R CB 0.257 30.476 30.300 -0.135 0.000 1.629 157 R HN 1.378 nan 8.270 nan 0.000 0.516 158 A N 1.891 124.686 122.820 -0.042 0.000 2.322 158 A HA 0.688 5.008 4.320 0.000 0.000 0.269 158 A C 0.439 177.989 177.584 -0.057 0.000 1.094 158 A CA -0.225 51.781 52.037 -0.051 0.000 0.807 158 A CB 0.338 19.322 19.000 -0.027 0.000 1.047 158 A HN 0.331 nan 8.150 nan 0.000 0.487 159 A N 0.427 123.191 122.820 -0.092 0.000 2.567 159 A HA 0.440 4.760 4.320 0.000 0.000 0.240 159 A C 1.663 179.244 177.584 -0.005 0.000 1.053 159 A CA 0.905 52.900 52.037 -0.069 0.000 0.755 159 A CB -1.040 17.887 19.000 -0.122 0.000 0.978 159 A HN 2.755 nan 8.150 nan 0.000 0.507 160 G N 2.111 110.908 108.800 -0.005 0.000 2.196 160 G HA2 -0.244 3.716 3.960 0.000 0.000 0.268 160 G HA3 -0.244 3.716 3.960 0.000 0.000 0.268 160 G C 0.647 175.559 174.900 0.021 0.000 0.975 160 G CA 1.521 46.631 45.100 0.016 0.000 0.648 160 G HN 2.127 nan 8.290 nan 0.000 0.538 161 T N -2.242 112.320 114.554 0.014 0.000 2.788 161 T HA 0.691 5.041 4.350 0.000 0.000 0.287 161 T C 0.137 174.865 174.700 0.046 0.000 1.007 161 T CA 0.547 62.664 62.100 0.027 0.000 1.005 161 T CB 2.136 71.017 68.868 0.022 0.000 1.012 161 T HN 1.557 nan 8.240 nan 0.000 0.530 162 S N -0.812 114.921 115.700 0.055 0.000 2.578 162 S HA 0.616 5.086 4.470 0.000 0.000 0.272 162 S C -1.904 172.731 174.600 0.059 0.000 1.145 162 S CA -0.460 57.784 58.200 0.074 0.000 0.835 162 S CB 0.931 64.171 63.200 0.068 0.000 1.104 162 S HN 1.512 nan 8.310 nan 0.000 0.458 163 A N 2.452 125.308 122.820 0.060 0.000 2.359 163 A HA 0.730 5.050 4.320 0.000 0.000 0.303 163 A C -0.608 176.999 177.584 0.038 0.000 1.066 163 A CA -0.516 51.548 52.037 0.045 0.000 0.730 163 A CB 1.558 20.585 19.000 0.045 0.000 1.211 163 A HN 0.783 nan 8.150 nan 0.000 0.439 164 Q N 1.311 121.130 119.800 0.031 0.000 2.221 164 Q HA 0.598 4.938 4.340 0.000 0.000 0.242 164 Q C -1.149 174.865 176.000 0.022 0.000 0.940 164 Q CA -0.618 55.201 55.803 0.025 0.000 0.896 164 Q CB 0.889 29.640 28.738 0.022 0.000 1.226 164 Q HN 0.640 nan 8.270 nan 0.000 0.463 165 I N 2.358 122.939 120.570 0.017 0.000 2.428 165 I HA 0.067 4.237 4.170 0.000 0.000 0.296 165 I C 0.534 176.658 176.117 0.011 0.000 0.985 165 I CA 0.235 61.543 61.300 0.014 0.000 1.260 165 I CB 1.595 39.599 38.000 0.008 0.000 1.389 165 I HN 0.697 nan 8.210 nan 0.000 0.484 166 Q N 2.710 122.517 119.800 0.011 0.000 2.402 166 Q HA 0.484 4.824 4.340 0.000 0.000 0.231 166 Q C 0.076 176.077 176.000 0.001 0.000 0.888 166 Q CA 0.436 56.243 55.803 0.007 0.000 0.938 166 Q CB 1.037 29.780 28.738 0.009 0.000 1.086 166 Q HN 0.898 nan 8.270 nan 0.000 0.543 167 G N -0.217 108.582 108.800 -0.001 0.000 2.352 167 G HA2 0.235 4.195 3.960 0.000 0.000 0.303 167 G HA3 0.235 4.195 3.960 0.000 0.000 0.303 167 G C -1.668 173.225 174.900 -0.010 0.000 1.593 167 G CA -1.160 43.935 45.100 -0.009 0.000 0.963 167 G HN 0.015 nan 8.290 nan 0.000 0.685 168 R N 0.173 120.660 120.500 -0.023 0.000 2.560 168 R HA 0.739 5.079 4.340 0.000 0.000 0.270 168 R C 0.152 176.438 176.300 -0.022 0.000 1.074 168 R CA -0.427 55.656 56.100 -0.029 0.000 1.140 168 R CB 1.160 31.426 30.300 -0.056 0.000 1.073 168 R HN 0.725 nan 8.270 nan 0.000 0.527 169 E N 0.515 120.707 120.200 -0.013 0.000 2.522 169 E HA 0.333 4.683 4.350 0.000 0.000 0.315 169 E C -0.383 176.222 176.600 0.010 0.000 0.917 169 E CA 0.113 56.506 56.400 -0.011 0.000 0.796 169 E CB 0.691 30.382 29.700 -0.016 0.000 1.323 169 E HN 0.725 nan 8.360 nan 0.000 0.397 170 G N 4.258 113.055 108.800 -0.005 0.000 2.598 170 G HA2 -0.332 3.628 3.960 0.000 0.000 0.269 170 G HA3 -0.332 3.628 3.960 0.000 0.000 0.269 170 G C 0.340 175.240 174.900 0.000 0.000 1.289 170 G CA 0.286 45.395 45.100 0.014 0.000 0.926 170 G HN 0.683 nan 8.290 nan 0.000 0.567 171 D N -0.246 120.172 120.400 0.029 0.000 2.378 171 D HA 0.117 4.758 4.640 0.000 0.000 0.222 171 D C 0.997 177.081 176.300 -0.360 0.000 0.980 171 D CA 1.171 55.080 54.000 -0.151 0.000 0.907 171 D CB -0.058 40.687 40.800 -0.091 0.000 0.899 171 D HN 0.399 nan 8.370 nan 0.000 0.527 172 Y N -1.006 119.207 120.300 -0.145 0.000 2.618 172 Y HA 0.478 5.028 4.550 0.000 0.000 0.326 172 Y C 0.152 176.000 175.900 -0.087 0.000 1.168 172 Y CA -1.081 56.959 58.100 -0.101 0.000 1.269 172 Y CB 1.617 40.081 38.460 0.005 0.000 1.388 172 Y HN -0.348 nan 8.280 nan 0.000 0.528 173 V N 1.743 121.743 119.914 0.143 0.000 2.969 173 V HA 0.477 4.597 4.120 0.000 0.000 0.304 173 V C -1.504 174.642 176.094 0.087 0.000 1.192 173 V CA -0.746 61.590 62.300 0.060 0.000 0.962 173 V CB 1.691 33.513 31.823 -0.002 0.000 1.045 173 V HN 0.533 nan 8.190 nan 0.000 0.428 174 I N 6.535 127.136 120.570 0.051 0.000 2.428 174 I HA 0.502 4.672 4.170 0.000 0.000 0.289 174 I C 0.192 176.334 176.117 0.041 0.000 1.019 174 I CA 0.351 61.679 61.300 0.047 0.000 1.351 174 I CB 1.239 39.254 38.000 0.024 0.000 1.412 174 I HN 0.503 nan 8.210 nan 0.000 0.513 175 L N 4.632 125.883 121.223 0.047 0.000 2.256 175 L HA 0.671 5.011 4.340 0.000 0.000 0.261 175 L C -0.295 176.595 176.870 0.034 0.000 1.022 175 L CA -1.245 53.619 54.840 0.041 0.000 0.828 175 L CB 1.684 43.773 42.059 0.050 0.000 1.374 175 L HN 0.422 nan 8.230 nan 0.000 0.436 176 R N 1.275 121.794 120.500 0.031 0.000 2.415 176 R HA 0.489 4.829 4.340 0.000 0.000 0.292 176 R C -1.429 174.889 176.300 0.030 0.000 1.295 176 R CA -0.264 55.853 56.100 0.028 0.000 1.137 176 R CB 0.005 30.319 30.300 0.024 0.000 1.135 176 R HN 0.467 nan 8.270 nan 0.000 0.560 177 L N 5.531 126.772 121.223 0.030 0.000 2.467 177 L HA 0.288 4.628 4.340 0.000 0.000 0.270 177 L C -1.171 175.714 176.870 0.026 0.000 1.205 177 L CA -1.896 52.961 54.840 0.029 0.000 0.828 177 L CB 0.694 42.769 42.059 0.027 0.000 1.101 177 L HN 0.443 nan 8.230 nan 0.000 0.479 178 P HA -0.148 nan 4.420 nan 0.000 0.218 178 P C 1.333 178.646 177.300 0.021 0.000 1.146 178 P CA 1.079 64.193 63.100 0.025 0.000 0.813 178 P CB 0.270 31.985 31.700 0.024 0.000 0.778 179 S N -1.664 114.047 115.700 0.018 0.000 2.336 179 S HA 0.057 4.527 4.470 0.000 0.000 0.214 179 S C 1.869 176.478 174.600 0.016 0.000 1.032 179 S CA 1.811 60.020 58.200 0.016 0.000 1.001 179 S CB -0.885 62.323 63.200 0.013 0.000 0.953 179 S HN 0.379 nan 8.310 nan 0.000 0.430 180 G N -0.146 108.664 108.800 0.016 0.000 3.751 180 G HA2 -0.007 3.953 3.960 0.000 0.000 0.216 180 G HA3 -0.007 3.953 3.960 0.000 0.000 0.216 180 G C -0.445 174.465 174.900 0.017 0.000 0.911 180 G CA -0.553 44.556 45.100 0.016 0.000 0.869 180 G HN 0.375 nan 8.290 nan 0.000 0.462 181 E N 0.555 120.766 120.200 0.017 0.000 2.534 181 E HA 0.197 4.547 4.350 0.000 0.000 0.264 181 E C -0.151 176.463 176.600 0.025 0.000 0.981 181 E CA 0.539 56.952 56.400 0.020 0.000 0.948 181 E CB 0.686 30.399 29.700 0.022 0.000 0.934 181 E HN 0.259 nan 8.360 nan 0.000 0.459 182 L N 4.274 125.512 121.223 0.024 0.000 2.599 182 L HA 0.259 4.599 4.340 0.000 0.000 0.241 182 L C 0.387 177.279 176.870 0.036 0.000 1.207 182 L CA -0.488 54.368 54.840 0.027 0.000 0.987 182 L CB -0.041 42.029 42.059 0.018 0.000 1.318 182 L HN 0.364 nan 8.230 nan 0.000 0.458 183 R N 0.701 121.232 120.500 0.053 0.000 2.459 183 R HA 0.442 4.782 4.340 0.000 0.000 0.281 183 R C -0.578 175.784 176.300 0.104 0.000 1.050 183 R CA -0.713 55.435 56.100 0.080 0.000 1.055 183 R CB 1.224 31.579 30.300 0.092 0.000 1.045 183 R HN 0.185 nan 8.270 nan 0.000 0.495 184 K N 1.766 122.243 120.400 0.128 0.000 2.326 184 K HA 0.270 4.590 4.320 0.000 0.000 0.275 184 K C -0.697 176.102 176.600 0.333 0.000 1.018 184 K CA -0.515 55.876 56.287 0.172 0.000 0.962 184 K CB 1.474 33.996 32.500 0.038 0.000 0.953 184 K HN 0.339 nan 8.250 nan 0.000 0.475 185 V N 1.581 121.730 119.914 0.391 0.000 2.925 185 V HA 0.112 4.232 4.120 0.000 0.000 0.311 185 V C -0.528 175.782 176.094 0.360 0.000 1.104 185 V CA -1.076 61.471 62.300 0.411 0.000 0.954 185 V CB 1.618 33.559 31.823 0.196 0.000 1.022 185 V HN 0.789 nan 8.190 nan 0.000 0.427 186 H N 1.712 120.786 119.070 0.008 0.000 2.871 186 H HA 0.325 4.881 4.556 0.000 0.000 0.355 186 H C 1.287 176.450 175.328 -0.275 0.000 1.092 186 H CA 1.256 56.947 56.048 -0.597 0.000 1.420 186 H CB 1.633 31.051 29.762 -0.574 0.000 1.400 186 H HN 0.773 nan 8.280 nan 0.000 0.604 187 G N 2.901 111.247 108.800 -0.756 0.000 2.422 187 G HA2 -0.180 3.780 3.960 0.000 0.000 0.218 187 G HA3 -0.180 3.780 3.960 0.000 0.000 0.218 187 G C 1.072 175.849 174.900 -0.205 0.000 1.140 187 G CA 0.203 45.065 45.100 -0.397 0.000 0.775 187 G HN 0.658 nan 8.290 nan 0.000 0.545 188 E N -0.093 120.074 120.200 -0.056 0.000 2.516 188 E HA -0.008 4.342 4.350 0.000 0.000 0.199 188 E C 0.600 177.203 176.600 0.006 0.000 1.069 188 E CA -0.036 56.397 56.400 0.055 0.000 0.876 188 E CB -0.333 29.470 29.700 0.172 0.000 0.843 188 E HN 0.286 nan 8.360 nan 0.000 0.530 189 C N 1.890 121.211 119.300 0.034 0.000 2.576 189 C HA 0.176 4.636 4.460 0.000 0.000 0.401 189 C C 0.759 175.769 174.990 0.034 0.000 1.314 189 C CA -0.850 58.194 59.018 0.044 0.000 1.855 189 C CB -1.378 26.407 27.740 0.074 0.000 2.537 189 C HN 0.175 nan 8.230 nan 0.000 0.578 190 Y N 1.189 121.491 120.300 0.003 0.000 2.299 190 Y HA 0.452 5.002 4.550 0.000 0.000 0.335 190 Y C 0.675 176.635 175.900 0.099 0.000 1.287 190 Y CA 0.494 58.645 58.100 0.085 0.000 1.424 190 Y CB 0.582 39.176 38.460 0.223 0.000 1.326 190 Y HN 0.822 nan 8.280 nan 0.000 0.567 191 A N 1.101 124.042 122.820 0.202 0.000 2.511 191 A HA 0.368 4.688 4.320 0.000 0.000 0.292 191 A C -0.700 176.890 177.584 0.010 0.000 1.045 191 A CA -0.594 51.496 52.037 0.088 0.000 0.870 191 A CB 0.283 19.302 19.000 0.032 0.000 1.361 191 A HN 0.631 nan 8.150 nan 0.000 0.396 192 T N 1.731 116.231 114.554 -0.091 0.000 2.814 192 T HA 0.427 4.777 4.350 0.000 0.000 0.297 192 T C 0.437 174.901 174.700 -0.393 0.000 0.956 192 T CA 0.253 62.228 62.100 -0.209 0.000 1.123 192 T CB 0.256 68.999 68.868 -0.210 0.000 0.902 192 T HN 1.755 nan 8.240 nan 0.000 0.528 193 V N 5.682 125.501 119.914 -0.159 0.000 2.999 193 V HA 0.582 4.702 4.120 0.000 0.000 0.307 193 V C 0.998 177.073 176.094 -0.032 0.000 1.084 193 V CA 1.564 63.813 62.300 -0.085 0.000 1.155 193 V CB -0.116 31.698 31.823 -0.015 0.000 0.975 193 V HN 1.668 nan 8.190 nan 0.000 0.490 194 G N 3.474 112.303 108.800 0.049 0.000 2.661 194 G HA2 0.404 4.364 3.960 0.000 0.000 0.685 194 G HA3 0.404 4.364 3.960 0.000 0.000 0.685 194 G C -0.401 174.666 174.900 0.278 0.000 1.298 194 G CA -0.215 44.974 45.100 0.149 0.000 0.855 194 G HN 2.007 nan 8.290 nan 0.000 0.560 195 A N -0.794 122.151 122.820 0.208 0.000 2.281 195 A HA 0.896 5.216 4.320 0.000 0.000 0.329 195 A C 0.765 178.375 177.584 0.043 0.000 1.122 195 A CA 0.142 52.273 52.037 0.157 0.000 0.850 195 A CB 1.169 20.216 19.000 0.078 0.000 1.207 195 A HN 2.024 nan 8.150 nan 0.000 0.495 196 V N 1.138 121.016 119.914 -0.061 0.000 2.999 196 V HA 0.239 4.360 4.120 0.000 0.000 0.307 196 V C 1.811 177.844 176.094 -0.100 0.000 1.084 196 V CA 0.812 62.996 62.300 -0.194 0.000 1.155 196 V CB 0.605 32.349 31.823 -0.132 0.000 0.975 196 V HN 1.170 nan 8.190 nan 0.000 0.490 197 G N 2.087 110.820 108.800 -0.112 0.000 2.752 197 G HA2 -0.198 3.762 3.960 0.000 0.000 0.209 197 G HA3 -0.198 3.762 3.960 0.000 0.000 0.209 197 G C 0.738 175.627 174.900 -0.018 0.000 1.392 197 G CA 0.394 45.463 45.100 -0.052 0.000 0.873 197 G HN 0.813 nan 8.290 nan 0.000 0.586 198 N N 1.727 120.422 118.700 -0.009 0.000 2.360 198 N HA 0.171 4.911 4.740 0.000 0.000 0.292 198 N C 1.375 176.913 175.510 0.046 0.000 1.330 198 N CA 0.190 53.256 53.050 0.026 0.000 1.009 198 N CB 0.339 38.852 38.487 0.044 0.000 1.419 198 N HN 0.272 nan 8.380 nan 0.000 0.487 199 A N 3.239 126.084 122.820 0.041 0.000 1.935 199 A HA -0.051 4.269 4.320 0.000 0.000 0.214 199 A C 1.572 179.197 177.584 0.068 0.000 1.178 199 A CA 0.718 52.785 52.037 0.050 0.000 0.640 199 A CB 0.123 19.141 19.000 0.031 0.000 0.825 199 A HN 0.635 nan 8.150 nan 0.000 0.447 200 D N -0.943 119.489 120.400 0.053 0.000 2.392 200 D HA -0.088 4.552 4.640 0.000 0.000 0.228 200 D C 1.342 177.672 176.300 0.050 0.000 1.003 200 D CA 0.869 54.890 54.000 0.035 0.000 0.917 200 D CB -0.275 40.529 40.800 0.007 0.000 0.890 200 D HN 0.743 nan 8.370 nan 0.000 0.532 201 H N 2.552 121.626 119.070 0.007 0.000 2.289 201 H HA -0.181 4.375 4.556 0.000 0.000 0.296 201 H C 1.974 177.315 175.328 0.021 0.000 1.091 201 H CA 2.578 58.638 56.048 0.020 0.000 1.274 201 H CB 0.110 29.890 29.762 0.030 0.000 1.364 201 H HN 0.113 nan 8.280 nan 0.000 0.490 202 K N -0.350 119.984 120.400 -0.110 0.000 2.286 202 K HA -0.162 4.158 4.320 0.000 0.000 0.203 202 K C 1.416 177.924 176.600 -0.153 0.000 1.045 202 K CA 1.803 57.993 56.287 -0.162 0.000 0.935 202 K CB -0.162 32.338 32.500 0.000 0.000 0.737 202 K HN 0.343 nan 8.250 nan 0.000 0.460 203 N N 1.233 119.870 118.700 -0.105 0.000 2.457 203 N HA 0.029 4.769 4.740 0.000 0.000 0.180 203 N C 0.286 175.756 175.510 -0.067 0.000 1.050 203 N CA 0.511 53.523 53.050 -0.064 0.000 0.906 203 N CB -0.421 38.047 38.487 -0.032 0.000 0.968 203 N HN 0.339 nan 8.380 nan 0.000 0.445 204 I N -0.879 119.627 120.570 -0.106 0.000 2.892 204 I HA 0.079 4.249 4.170 0.000 0.000 0.287 204 I C 0.068 176.160 176.117 -0.042 0.000 1.205 204 I CA -0.855 60.409 61.300 -0.060 0.000 1.409 204 I CB 0.003 37.965 38.000 -0.063 0.000 1.367 204 I HN -0.317 nan 8.210 nan 0.000 0.597 205 V N 5.924 125.840 119.914 0.003 0.000 2.487 205 V HA 0.286 4.406 4.120 0.000 0.000 0.298 205 V C 0.925 177.024 176.094 0.009 0.000 1.028 205 V CA -0.564 61.740 62.300 0.006 0.000 0.860 205 V CB 1.349 33.198 31.823 0.044 0.000 0.991 205 V HN 0.831 nan 8.190 nan 0.000 0.427 206 L N 3.413 124.623 121.223 -0.022 0.000 2.217 206 L HA 0.171 4.511 4.340 0.000 0.000 0.211 206 L C 1.961 178.789 176.870 -0.071 0.000 1.107 206 L CA 1.521 56.334 54.840 -0.046 0.000 0.783 206 L CB -0.551 41.465 42.059 -0.072 0.000 0.919 206 L HN 1.066 nan 8.230 nan 0.000 0.442 207 G N 1.165 109.942 108.800 -0.038 0.000 2.601 207 G HA2 -0.396 3.564 3.960 0.000 0.000 0.306 207 G HA3 -0.396 3.564 3.960 0.000 0.000 0.306 207 G C 0.254 175.107 174.900 -0.079 0.000 1.172 207 G CA 0.521 45.608 45.100 -0.022 0.000 0.966 207 G HN 0.491 nan 8.290 nan 0.000 0.542 208 K N 1.297 121.622 120.400 -0.125 0.000 2.336 208 K HA 0.646 4.966 4.320 0.000 0.000 0.262 208 K C 1.557 178.024 176.600 -0.222 0.000 0.992 208 K CA 0.595 56.789 56.287 -0.156 0.000 0.927 208 K CB 0.915 33.315 32.500 -0.166 0.000 0.956 208 K HN 1.246 nan 8.250 nan 0.000 0.495 209 A N 2.799 125.504 122.820 -0.193 0.000 2.019 209 A HA -0.097 4.223 4.320 0.000 0.000 0.219 209 A C 2.232 179.620 177.584 -0.328 0.000 1.164 209 A CA 1.750 53.664 52.037 -0.205 0.000 0.644 209 A CB -1.352 17.564 19.000 -0.140 0.000 0.805 209 A HN 1.007 nan 8.150 nan 0.000 0.449 210 G N -0.062 108.469 108.800 -0.448 0.000 2.513 210 G HA2 -0.315 3.645 3.960 0.000 0.000 0.219 210 G HA3 -0.315 3.645 3.960 0.000 0.000 0.219 210 G C 1.723 175.798 174.900 -1.376 0.000 1.160 210 G CA 1.054 45.687 45.100 -0.777 0.000 0.767 210 G HN 0.604 nan 8.290 nan 0.000 0.571 211 R N 0.352 120.072 120.500 -1.301 0.000 2.127 211 R HA -0.067 4.273 4.340 0.000 0.000 0.238 211 R C 2.952 179.055 176.300 -0.329 0.000 1.134 211 R CA 1.432 57.012 56.100 -0.868 0.000 0.975 211 R CB -0.295 29.772 30.300 -0.388 0.000 0.865 211 R HN 0.363 nan 8.270 nan 0.000 0.447 212 S N 0.342 115.871 115.700 -0.286 0.000 2.402 212 S HA -0.039 4.431 4.470 0.000 0.000 0.229 212 S C 1.761 176.323 174.600 -0.063 0.000 1.021 212 S CA 0.846 58.974 58.200 -0.119 0.000 0.974 212 S CB -0.019 63.115 63.200 -0.110 0.000 0.800 212 S HN 0.248 nan 8.310 nan 0.000 0.484 213 R N 0.645 121.061 120.500 -0.140 0.000 2.090 213 R HA 0.044 4.384 4.340 0.000 0.000 0.228 213 R C 1.824 178.227 176.300 0.171 0.000 1.110 213 R CA 0.773 56.869 56.100 -0.006 0.000 0.973 213 R CB -0.852 29.429 30.300 -0.030 0.000 0.869 213 R HN 0.490 nan 8.270 nan 0.000 0.440 214 W N 1.349 122.696 121.300 0.080 0.000 2.350 214 W HA -0.022 4.638 4.660 0.000 0.000 0.289 214 W C 1.932 178.523 176.519 0.121 0.000 1.215 214 W CA 0.402 57.813 57.345 0.109 0.000 1.236 214 W CB -0.861 28.656 29.460 0.096 0.000 1.130 214 W HN 0.034 nan 8.180 nan 0.000 0.541 215 L N -0.134 121.268 121.223 0.299 0.000 2.478 215 L HA 0.171 4.511 4.340 0.000 0.000 0.223 215 L C 1.821 178.798 176.870 0.179 0.000 1.140 215 L CA 1.042 56.014 54.840 0.219 0.000 0.842 215 L CB -1.025 41.134 42.059 0.166 0.000 0.953 215 L HN 0.221 nan 8.230 nan 0.000 0.452 216 G N 0.651 109.554 108.800 0.172 0.000 2.131 216 G HA2 -0.224 3.736 3.960 0.000 0.000 0.223 216 G HA3 -0.224 3.736 3.960 0.000 0.000 0.223 216 G C 0.121 175.095 174.900 0.122 0.000 0.990 216 G CA -0.518 44.668 45.100 0.143 0.000 0.671 216 G HN 0.335 nan 8.290 nan 0.000 0.521 217 R N 0.684 121.248 120.500 0.107 0.000 2.254 217 R HA 0.515 4.855 4.340 0.000 0.000 0.318 217 R C 0.474 176.830 176.300 0.093 0.000 1.031 217 R CA -0.731 55.429 56.100 0.100 0.000 0.905 217 R CB 0.988 31.328 30.300 0.067 0.000 1.050 217 R HN 0.100 nan 8.270 nan 0.000 0.456 218 R N 2.556 123.142 120.500 0.144 0.000 2.546 218 R HA 0.304 4.644 4.340 0.000 0.000 0.266 218 R C -2.055 174.290 176.300 0.076 0.000 1.086 218 R CA -2.143 54.045 56.100 0.147 0.000 1.160 218 R CB -0.057 30.394 30.300 0.251 0.000 1.138 218 R HN 0.464 nan 8.270 nan 0.000 0.567 219 P HA 0.044 nan 4.420 nan 0.000 0.271 219 P C -0.751 176.334 177.300 -0.359 0.000 1.226 219 P CA 0.127 63.172 63.100 -0.091 0.000 0.765 219 P CB 0.224 31.895 31.700 -0.048 0.000 0.835 220 H N 2.706 121.413 119.070 -0.605 0.000 2.761 220 H HA 0.313 4.869 4.556 0.000 0.000 0.284 220 H C -0.465 174.437 175.328 -0.710 0.000 1.105 220 H CA -0.434 54.931 56.048 -1.138 0.000 1.352 220 H CB 0.341 29.689 29.762 -0.691 0.000 1.423 220 H HN 0.110 nan 8.280 nan 0.000 0.464 221 V N 7.067 126.455 119.914 -0.878 0.000 2.461 221 V HA 0.295 4.415 4.120 0.000 0.000 0.275 221 V C -0.052 175.827 176.094 -0.358 0.000 1.047 221 V CA -0.537 61.539 62.300 -0.373 0.000 0.955 221 V CB 0.248 31.979 31.823 -0.153 0.000 0.988 221 V HN 0.864 nan 8.190 nan 0.000 0.471 222 R N 4.676 125.035 120.500 -0.234 0.000 2.643 222 R HA 0.256 4.596 4.340 0.000 0.000 0.270 222 R C 1.516 177.624 176.300 -0.321 0.000 1.061 222 R CA 0.368 56.331 56.100 -0.228 0.000 1.107 222 R CB 0.289 30.504 30.300 -0.141 0.000 0.999 222 R HN 0.880 nan 8.270 nan 0.000 0.460 223 G N 1.087 109.559 108.800 -0.546 0.000 2.422 223 G HA2 -0.240 3.720 3.960 0.000 0.000 0.218 223 G HA3 -0.240 3.720 3.960 0.000 0.000 0.218 223 G C 1.298 176.011 174.900 -0.311 0.000 1.140 223 G CA 0.630 45.175 45.100 -0.925 0.000 0.775 223 G HN 0.671 nan 8.290 nan 0.000 0.545 224 A N 0.653 123.379 122.820 -0.158 0.000 2.178 224 A HA 0.380 4.700 4.320 0.000 0.000 0.218 224 A C 2.514 180.093 177.584 -0.007 0.000 1.157 224 A CA 1.917 53.970 52.037 0.027 0.000 0.689 224 A CB -0.284 18.741 19.000 0.041 0.000 0.787 224 A HN 0.646 nan 8.150 nan 0.000 0.465 225 A N -0.992 121.789 122.820 -0.065 0.000 2.095 225 A HA 0.414 4.734 4.320 0.000 0.000 0.212 225 A C 1.321 178.879 177.584 -0.044 0.000 1.162 225 A CA 0.165 52.171 52.037 -0.052 0.000 0.753 225 A CB -0.211 18.746 19.000 -0.070 0.000 0.840 225 A HN 0.524 nan 8.150 nan 0.000 0.468 226 M N 0.094 119.659 119.600 -0.059 0.000 1.921 226 M HA 0.176 4.656 4.480 0.000 0.000 0.243 226 M C -0.179 176.120 176.300 -0.000 0.000 1.280 226 M CA 0.084 55.362 55.300 -0.038 0.000 0.988 226 M CB -0.011 32.554 32.600 -0.059 0.000 1.336 226 M HN 0.258 nan 8.290 nan 0.000 0.496 227 N N 0.609 119.309 118.700 -0.000 0.000 2.482 227 N HA 0.264 5.004 4.740 0.000 0.000 0.279 227 N C -1.942 173.575 175.510 0.013 0.000 1.182 227 N CA -1.569 51.483 53.050 0.004 0.000 0.969 227 N CB 0.904 39.387 38.487 -0.007 0.000 1.201 227 N HN 0.399 nan 8.380 nan 0.000 0.523 228 P HA -0.140 nan 4.420 nan 0.000 0.218 228 P C 1.045 178.334 177.300 -0.018 0.000 1.146 228 P CA 1.167 64.264 63.100 -0.005 0.000 0.813 228 P CB 0.107 31.799 31.700 -0.013 0.000 0.778 229 V N 0.456 120.359 119.914 -0.019 0.000 2.809 229 V HA -0.115 4.005 4.120 0.000 0.000 0.256 229 V C 1.878 177.949 176.094 -0.039 0.000 1.080 229 V CA 1.860 64.143 62.300 -0.028 0.000 1.102 229 V CB -1.066 30.742 31.823 -0.024 0.000 0.705 229 V HN 0.103 nan 8.190 nan 0.000 0.475 230 D N -1.937 118.447 120.400 -0.027 0.000 2.388 230 D HA 0.134 4.774 4.640 0.000 0.000 0.208 230 D C 0.677 176.974 176.300 -0.005 0.000 1.035 230 D CA 0.570 54.547 54.000 -0.038 0.000 0.875 230 D CB 0.578 41.357 40.800 -0.035 0.000 0.984 230 D HN 0.498 nan 8.370 nan 0.000 0.508 231 H N -1.149 117.854 119.070 -0.111 0.000 3.094 231 H HA 0.110 4.666 4.556 0.000 0.000 0.346 231 H C -2.283 173.022 175.328 -0.038 0.000 1.238 231 H CA -1.058 54.924 56.048 -0.111 0.000 1.209 231 H CB 2.673 32.367 29.762 -0.114 0.000 1.911 231 H HN -0.361 nan 8.280 nan 0.000 0.540 232 P HA -0.117 nan 4.420 nan 0.000 0.215 232 P C 0.457 177.736 177.300 -0.035 0.000 1.157 232 P CA 1.424 64.390 63.100 -0.222 0.000 0.868 232 P CB 0.090 31.618 31.700 -0.286 0.000 0.788 233 H N -1.171 117.901 119.070 0.003 0.000 2.574 233 H HA 0.179 4.735 4.556 0.000 0.000 0.277 233 H C 1.707 177.103 175.328 0.114 0.000 1.058 233 H CA 0.464 56.595 56.048 0.138 0.000 1.171 233 H CB -1.437 28.471 29.762 0.244 0.000 1.304 233 H HN 0.102 nan 8.280 nan 0.000 0.620 234 G N 0.177 109.082 108.800 0.174 0.000 3.028 234 G HA2 -0.099 3.861 3.960 0.000 0.000 0.205 234 G HA3 -0.099 3.861 3.960 0.000 0.000 0.205 234 G C 1.715 176.641 174.900 0.044 0.000 1.182 234 G CA 0.448 45.605 45.100 0.094 0.000 0.860 234 G HN 0.537 nan 8.290 nan 0.000 0.507 235 G N 0.958 109.783 108.800 0.041 0.000 2.545 235 G HA2 0.108 4.068 3.960 0.000 0.000 0.217 235 G HA3 0.108 4.068 3.960 0.000 0.000 0.217 235 G C 1.765 176.673 174.900 0.014 0.000 1.218 235 G CA 1.066 46.175 45.100 0.015 0.000 0.787 235 G HN 1.379 nan 8.290 nan 0.000 0.571 236 G N -0.427 108.385 108.800 0.020 0.000 2.249 236 G HA2 -0.346 3.614 3.960 0.000 0.000 0.269 236 G HA3 -0.346 3.614 3.960 0.000 0.000 0.269 236 G C 0.668 175.570 174.900 0.003 0.000 0.979 236 G CA 0.845 45.951 45.100 0.010 0.000 0.644 236 G HN 0.558 nan 8.290 nan 0.000 0.546 237 E N 1.669 121.870 120.200 0.002 0.000 1.896 237 E HA 0.386 4.736 4.350 0.000 0.000 0.276 237 E C 1.163 177.762 176.600 -0.001 0.000 1.171 237 E CA 0.901 57.300 56.400 -0.001 0.000 1.118 237 E CB -0.931 28.767 29.700 -0.003 0.000 1.077 237 E HN 1.543 nan 8.360 nan 0.000 0.452 238 G N 5.012 113.811 108.800 -0.002 0.000 2.686 238 G HA2 -0.299 3.661 3.960 0.000 0.000 0.211 238 G HA3 -0.299 3.661 3.960 0.000 0.000 0.211 238 G C 0.167 175.067 174.900 -0.001 0.000 0.829 238 G CA 0.012 45.110 45.100 -0.002 0.000 0.993 238 G HN 0.592 nan 8.290 nan 0.000 0.330 239 R N -1.166 119.333 120.500 -0.001 0.000 2.333 239 R HA -0.160 4.180 4.340 0.000 0.000 0.213 239 R C 1.281 177.584 176.300 0.006 0.000 0.711 239 R CA 1.363 57.464 56.100 0.001 0.000 0.476 239 R CB -1.592 28.707 30.300 -0.002 0.000 1.300 239 R HN 1.860 nan 8.270 nan 0.000 0.536 240 A N 2.058 124.883 122.820 0.009 0.000 2.351 240 A HA 0.568 4.888 4.320 0.000 0.000 0.257 240 A C -1.467 176.128 177.584 0.018 0.000 1.087 240 A CA -1.004 51.038 52.037 0.009 0.000 0.798 240 A CB 0.283 19.286 19.000 0.006 0.000 1.033 240 A HN 0.216 nan 8.150 nan 0.000 0.488 241 P HA 0.534 nan 4.420 nan 0.000 0.281 241 P C -0.961 176.342 177.300 0.006 0.000 1.264 241 P CA -0.819 62.291 63.100 0.016 0.000 0.824 241 P CB 0.430 32.134 31.700 0.006 0.000 1.092 242 R N 0.239 120.747 120.500 0.013 0.000 2.458 242 R HA 0.395 4.735 4.340 0.000 0.000 0.303 242 R C 1.201 177.447 176.300 -0.089 0.000 1.013 242 R CA 0.419 56.485 56.100 -0.056 0.000 1.026 242 R CB -1.064 29.231 30.300 -0.010 0.000 0.948 242 R HN 0.665 nan 8.270 nan 0.000 0.417 243 G N 2.421 111.140 108.800 -0.135 0.000 4.198 243 G HA2 0.417 4.377 3.960 0.000 0.000 0.282 243 G HA3 0.417 4.377 3.960 0.000 0.000 0.282 243 G C -0.232 174.593 174.900 -0.126 0.000 1.262 243 G CA -0.197 44.842 45.100 -0.101 0.000 1.473 243 G HN 0.444 nan 8.290 nan 0.000 0.624 244 R N -0.164 120.259 120.500 -0.128 0.000 3.343 244 R HA 0.288 4.628 4.340 0.000 0.000 0.282 244 R C -3.163 173.087 176.300 -0.083 0.000 0.974 244 R CA -0.852 55.174 56.100 -0.124 0.000 0.857 244 R CB 0.166 30.340 30.300 -0.209 0.000 1.322 244 R HN 0.019 nan 8.270 nan 0.000 0.537 245 P HA 0.272 nan 4.420 nan 0.000 0.276 245 P C -2.500 174.829 177.300 0.048 0.000 1.243 245 P CA -1.060 62.050 63.100 0.017 0.000 0.768 245 P CB 0.304 32.026 31.700 0.037 0.000 0.856 246 P HA 0.084 nan 4.420 nan 0.000 0.261 246 P C -0.741 176.710 177.300 0.252 0.000 1.158 246 P CA 0.991 64.266 63.100 0.291 0.000 0.758 246 P CB 0.214 32.057 31.700 0.238 0.000 0.763 247 A N 2.524 125.564 122.820 0.368 0.000 2.539 247 A HA 0.625 4.946 4.320 0.000 0.000 0.296 247 A C 0.042 177.571 177.584 -0.091 0.000 1.073 247 A CA -0.446 51.654 52.037 0.104 0.000 0.700 247 A CB 1.052 20.066 19.000 0.023 0.000 1.296 247 A HN 0.493 nan 8.150 nan 0.000 0.405 248 S N 1.335 116.774 115.700 -0.435 0.000 2.589 248 S HA 0.328 4.798 4.470 0.000 0.000 0.265 248 S C -1.770 172.570 174.600 -0.433 0.000 1.342 248 S CA -0.247 57.611 58.200 -0.570 0.000 1.005 248 S CB 0.211 62.455 63.200 -1.593 0.000 0.909 248 S HN 0.385 nan 8.310 nan 0.000 0.555 249 P HA -0.082 nan 4.420 nan 0.000 0.216 249 P C 1.131 178.085 177.300 -0.577 0.000 1.150 249 P CA 1.403 64.208 63.100 -0.492 0.000 0.843 249 P CB -0.078 31.099 31.700 -0.870 0.000 0.787 250 W N -1.561 119.551 121.300 -0.313 0.000 2.584 250 W HA 0.168 4.828 4.660 0.000 0.000 0.264 250 W C 1.605 177.969 176.519 -0.257 0.000 1.264 250 W CA 1.352 58.560 57.345 -0.227 0.000 1.306 250 W CB -0.679 28.714 29.460 -0.111 0.000 1.110 250 W HN 0.168 nan 8.180 nan 0.000 0.606 251 G N -0.944 107.713 108.800 -0.238 0.000 2.905 251 G HA2 -0.179 3.781 3.960 0.000 0.000 0.196 251 G HA3 -0.179 3.781 3.960 0.000 0.000 0.196 251 G C 0.113 174.960 174.900 -0.090 0.000 1.044 251 G CA -0.277 44.736 45.100 -0.146 0.000 0.778 251 G HN 0.143 nan 8.290 nan 0.000 0.474 252 W N 2.620 123.999 121.300 0.132 0.000 2.148 252 W HA 0.594 5.254 4.660 0.000 0.000 0.347 252 W C 0.211 176.792 176.519 0.104 0.000 1.288 252 W CA -0.295 57.110 57.345 0.099 0.000 1.252 252 W CB -0.027 29.485 29.460 0.087 0.000 1.156 252 W HN 0.260 nan 8.180 nan 0.000 0.580 253 Q N 0.957 121.022 119.800 0.441 0.000 2.421 253 Q HA 0.054 4.394 4.340 0.000 0.000 0.255 253 Q C 0.715 177.013 176.000 0.498 0.000 1.013 253 Q CA 0.447 56.449 55.803 0.332 0.000 0.895 253 Q CB 1.108 29.973 28.738 0.211 0.000 1.271 253 Q HN 0.623 nan 8.270 nan 0.000 0.460 254 T N -0.837 113.930 114.554 0.354 0.000 3.058 254 T HA 0.063 4.413 4.350 0.000 0.000 0.278 254 T C 0.986 175.821 174.700 0.225 0.000 0.974 254 T CA -0.161 62.167 62.100 0.382 0.000 0.893 254 T CB 0.302 69.391 68.868 0.369 0.000 1.138 254 T HN 0.634 nan 8.240 nan 0.000 0.529 255 K N 0.054 120.558 120.400 0.174 0.000 2.486 255 K HA 0.378 4.698 4.320 0.000 0.000 0.194 255 K C 1.513 178.170 176.600 0.096 0.000 1.033 255 K CA 1.030 57.390 56.287 0.121 0.000 1.004 255 K CB 0.161 32.722 32.500 0.103 0.000 0.798 255 K HN 0.290 nan 8.250 nan 0.000 0.495 256 G N 0.901 109.762 108.800 0.101 0.000 4.378 256 G HA2 -0.036 3.924 3.960 0.000 0.000 0.214 256 G HA3 -0.036 3.924 3.960 0.000 0.000 0.214 256 G C -0.343 174.590 174.900 0.056 0.000 0.740 256 G CA -0.610 44.531 45.100 0.068 0.000 0.826 256 G HN 0.152 nan 8.290 nan 0.000 0.549 257 L N 2.633 123.902 121.223 0.076 0.000 2.737 257 L HA 0.149 4.489 4.340 0.000 0.000 0.275 257 L C 0.431 177.300 176.870 -0.002 0.000 1.179 257 L CA 0.290 55.161 54.840 0.051 0.000 0.970 257 L CB 0.169 42.285 42.059 0.095 0.000 1.268 257 L HN 0.050 nan 8.230 nan 0.000 0.485 258 K N 3.240 123.633 120.400 -0.011 0.000 2.412 258 K HA 0.089 4.409 4.320 0.000 0.000 0.281 258 K C 0.003 176.562 176.600 -0.069 0.000 1.027 258 K CA 0.141 56.407 56.287 -0.036 0.000 0.989 258 K CB 0.753 33.240 32.500 -0.021 0.000 0.935 258 K HN 0.536 nan 8.250 nan 0.000 0.475 259 T N 4.103 118.595 114.554 -0.103 0.000 2.847 259 T HA 0.434 4.784 4.350 0.000 0.000 0.291 259 T C -1.254 173.381 174.700 -0.108 0.000 0.998 259 T CA -0.789 61.228 62.100 -0.137 0.000 0.967 259 T CB 0.371 69.094 68.868 -0.243 0.000 0.954 259 T HN 0.727 nan 8.240 nan 0.000 0.441 260 R N 4.394 124.844 120.500 -0.084 0.000 3.776 260 R HA 0.091 4.431 4.340 0.000 0.000 0.314 260 R C -0.902 175.368 176.300 -0.049 0.000 0.920 260 R CA -0.568 55.493 56.100 -0.065 0.000 1.117 260 R CB 0.428 30.698 30.300 -0.050 0.000 1.365 260 R HN 0.850 nan 8.270 nan 0.000 0.437 261 K N 4.605 124.975 120.400 -0.049 0.000 2.405 261 K HA -0.080 4.240 4.320 0.000 0.000 0.273 261 K C 0.305 176.890 176.600 -0.025 0.000 1.116 261 K CA 0.243 56.508 56.287 -0.036 0.000 1.155 261 K CB 0.546 33.025 32.500 -0.035 0.000 0.858 261 K HN 0.549 nan 8.250 nan 0.000 0.477 262 R N 2.372 122.861 120.500 -0.020 0.000 2.096 262 R HA -0.155 4.185 4.340 0.000 0.000 0.235 262 R C 1.518 177.815 176.300 -0.006 0.000 1.127 262 R CA 1.809 57.902 56.100 -0.012 0.000 0.968 262 R CB -0.340 29.954 30.300 -0.010 0.000 0.861 262 R HN 0.704 nan 8.270 nan 0.000 0.440 263 R N 1.899 122.395 120.500 -0.007 0.000 2.386 263 R HA 0.066 4.406 4.340 0.000 0.000 0.216 263 R C 0.042 176.341 176.300 -0.002 0.000 1.119 263 R CA 0.182 56.281 56.100 -0.002 0.000 1.158 263 R CB -0.248 30.050 30.300 -0.003 0.000 1.057 263 R HN 0.011 nan 8.270 nan 0.000 0.489 264 K N 2.294 122.691 120.400 -0.005 0.000 2.350 264 K HA 0.093 4.413 4.320 0.000 0.000 0.279 264 K C -1.395 175.208 176.600 0.005 0.000 1.027 264 K CA -1.716 54.566 56.287 -0.008 0.000 0.969 264 K CB 0.902 33.392 32.500 -0.017 0.000 0.954 264 K HN -0.111 nan 8.250 nan 0.000 0.474 265 P HA -0.112 nan 4.420 nan 0.000 0.217 265 P C 0.621 177.936 177.300 0.025 0.000 1.150 265 P CA 1.186 64.296 63.100 0.016 0.000 0.832 265 P CB 0.184 31.873 31.700 -0.019 0.000 0.787 266 S N 0.002 115.672 115.700 -0.050 0.000 2.469 266 S HA -0.112 4.358 4.470 0.000 0.000 0.238 266 S C 2.175 176.821 174.600 0.076 0.000 0.998 266 S CA 1.179 59.332 58.200 -0.078 0.000 0.957 266 S CB -0.940 62.203 63.200 -0.095 0.000 0.764 266 S HN 0.261 nan 8.310 nan 0.000 0.514 267 S N 2.229 117.972 115.700 0.072 0.000 2.370 267 S HA -0.180 4.290 4.470 0.000 0.000 0.226 267 S C 1.792 176.452 174.600 0.100 0.000 1.033 267 S CA 1.332 59.573 58.200 0.068 0.000 1.011 267 S CB -0.139 63.082 63.200 0.036 0.000 0.852 267 S HN 0.697 nan 8.310 nan 0.000 0.457 268 R N -0.605 119.985 120.500 0.150 0.000 2.325 268 R HA 0.255 4.595 4.340 0.000 0.000 0.214 268 R C 0.710 177.015 176.300 0.008 0.000 0.961 268 R CA 0.745 56.886 56.100 0.068 0.000 1.086 268 R CB -0.772 29.541 30.300 0.022 0.000 1.037 268 R HN 0.359 nan 8.270 nan 0.000 0.493 269 F N 0.233 120.139 119.950 -0.074 0.000 2.717 269 F HA 0.340 4.867 4.527 0.000 0.000 0.297 269 F C 0.530 176.292 175.800 -0.062 0.000 1.113 269 F CA -1.006 56.935 58.000 -0.098 0.000 1.319 269 F CB 0.269 39.209 39.000 -0.101 0.000 1.097 269 F HN 0.021 nan 8.300 nan 0.000 0.595 270 I N -1.208 119.432 120.570 0.116 0.000 2.924 270 I HA 0.619 4.789 4.170 0.000 0.000 0.316 270 I C -0.851 175.280 176.117 0.024 0.000 1.014 270 I CA -1.637 59.703 61.300 0.067 0.000 1.106 270 I CB 0.875 38.910 38.000 0.058 0.000 1.311 270 I HN -0.183 nan 8.210 nan 0.000 0.502 271 I N 2.521 123.103 120.570 0.019 0.000 2.610 271 I HA 0.756 4.926 4.170 0.000 0.000 0.289 271 I C 0.075 176.198 176.117 0.009 0.000 1.163 271 I CA 0.026 61.330 61.300 0.006 0.000 1.044 271 I CB 1.288 39.287 38.000 -0.001 0.000 1.251 271 I HN 1.241 nan 8.210 nan 0.000 0.424 272 A N 0.000 122.824 122.820 0.006 0.000 2.254 272 A HA 0.000 4.320 4.320 0.000 0.000 0.244 272 A CA 0.000 52.041 52.037 0.006 0.000 0.836 272 A CB 0.000 19.004 19.000 0.007 0.000 0.831 272 A HN 0.000 nan 8.150 nan 0.000 0.486