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 1kie_1_B DATA FIRST_RESID 2 DATA SEQUENCE AKNVVLDHAG NLDDFVAMVL LASNTEKVRL IGALCTDADC FVENGFNVTG DATA SEQUENCE KIMCLMHNNM NLPLFPIGKS AATAVNPFPK EWRCLAKNMD DMPILNIPEN DATA SEQUENCE VELWDKIKAE NEKYEGQQLL ADLVMNSEEK VTICVTGPLS NVAWCIDKYG DATA SEQUENCE EKFTSKVEEC VIMGGAVDVR GNVFLPSTDG TAEWNIYWDP ASAKTVFGCP DATA SEQUENCE GLRRIMFSLD STNTVPVRSP YVQRFGEQTN FLLSILVGTM WAMCXXXXXX DATA SEQUENCE XXXXXXYAWD ALTAAYVVDQ KVANVDPVPI DVVVDKQPNE GATVRTDAEN DATA SEQUENCE YPLTFVARNP EAEFFLDMLL RSARAC 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 0.000 177.577 177.584 -0.012 0.000 1.274 2 A CA 0.000 52.031 52.037 -0.009 0.000 0.836 2 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 3 K N 1.651 122.040 120.400 -0.017 0.000 2.208 3 K HA 0.626 4.947 4.320 0.001 0.000 0.247 3 K C -0.788 175.797 176.600 -0.024 0.000 0.953 3 K CA -0.994 55.281 56.287 -0.020 0.000 0.837 3 K CB 1.300 33.788 32.500 -0.021 0.000 1.131 3 K HN 0.514 nan 8.250 nan 0.000 0.431 4 N N 1.109 119.794 118.700 -0.025 0.000 2.492 4 N HA 0.151 4.892 4.740 0.001 0.000 0.262 4 N C -0.848 174.638 175.510 -0.039 0.000 1.202 4 N CA -0.164 52.867 53.050 -0.032 0.000 0.926 4 N CB 1.157 39.629 38.487 -0.026 0.000 1.078 4 N HN 0.343 nan 8.380 nan 0.000 0.454 5 V N 1.920 121.799 119.914 -0.059 0.000 2.760 5 V HA 0.384 4.504 4.120 0.001 0.000 0.309 5 V C -0.247 175.791 176.094 -0.093 0.000 1.077 5 V CA -0.843 61.420 62.300 -0.061 0.000 0.910 5 V CB 2.392 34.176 31.823 -0.065 0.000 1.008 5 V HN 0.272 nan 8.190 nan 0.000 0.424 6 V N 5.018 124.897 119.914 -0.058 0.000 2.495 6 V HA 0.493 4.613 4.120 0.001 0.000 0.298 6 V C -0.550 175.525 176.094 -0.033 0.000 1.031 6 V CA -0.647 61.617 62.300 -0.061 0.000 0.871 6 V CB 1.814 33.634 31.823 -0.005 0.000 0.988 6 V HN 0.686 nan 8.190 nan 0.000 0.432 7 L N 4.342 125.539 121.223 -0.044 0.000 2.264 7 L HA 0.594 4.935 4.340 0.001 0.000 0.289 7 L C -0.360 176.551 176.870 0.068 0.000 1.044 7 L CA 0.338 55.190 54.840 0.021 0.000 0.807 7 L CB 1.078 43.154 42.059 0.029 0.000 1.192 7 L HN 0.675 nan 8.230 nan 0.000 0.425 8 D N 3.954 124.387 120.400 0.055 0.000 2.460 8 D HA 0.297 4.938 4.640 0.001 0.000 0.232 8 D C -0.835 175.478 176.300 0.021 0.000 1.079 8 D CA -0.101 53.907 54.000 0.013 0.000 0.864 8 D CB 0.331 41.148 40.800 0.028 0.000 1.048 8 D HN 0.771 nan 8.370 nan 0.000 0.523 9 H N 0.381 119.411 119.070 -0.066 0.000 2.907 9 H HA 0.755 5.312 4.556 0.001 0.000 0.361 9 H C -0.561 174.671 175.328 -0.161 0.000 1.194 9 H CA -0.973 54.996 56.048 -0.131 0.000 1.152 9 H CB 1.504 31.148 29.762 -0.197 0.000 1.867 9 H HN 0.031 nan 8.280 nan 0.000 0.561 10 A N 0.255 123.046 122.820 -0.048 0.000 2.387 10 A HA 0.457 4.778 4.320 0.001 0.000 0.234 10 A C 1.604 179.153 177.584 -0.059 0.000 1.253 10 A CA 0.061 52.014 52.037 -0.141 0.000 0.894 10 A CB -1.168 17.684 19.000 -0.247 0.000 0.963 10 A HN 1.724 nan 8.150 nan 0.000 0.508 11 G N -0.018 108.845 108.800 0.105 0.000 2.176 11 G HA2 -0.269 3.692 3.960 0.001 0.000 0.252 11 G HA3 -0.269 3.692 3.960 0.001 0.000 0.252 11 G C 0.082 174.918 174.900 -0.108 0.000 1.024 11 G CA 0.386 45.424 45.100 -0.103 0.000 0.755 11 G HN 0.566 nan 8.290 nan 0.000 0.507 12 N N -0.830 117.721 118.700 -0.249 0.000 2.502 12 N HA 0.530 5.271 4.740 0.001 0.000 0.280 12 N C 2.075 177.574 175.510 -0.018 0.000 1.223 12 N CA -0.459 52.540 53.050 -0.086 0.000 0.966 12 N CB 0.848 39.219 38.487 -0.194 0.000 1.203 12 N HN 0.003 nan 8.380 nan 0.000 0.565 13 L N 0.197 121.492 121.223 0.121 0.000 2.013 13 L HA -0.201 4.140 4.340 0.001 0.000 0.212 13 L C 1.554 178.545 176.870 0.202 0.000 1.073 13 L CA 1.557 56.531 54.840 0.222 0.000 0.753 13 L CB -0.372 41.808 42.059 0.202 0.000 0.890 13 L HN 0.579 nan 8.230 nan 0.000 0.432 14 D N -0.415 120.093 120.400 0.181 0.000 2.269 14 D HA -0.135 4.506 4.640 0.001 0.000 0.208 14 D C 1.598 177.929 176.300 0.052 0.000 0.963 14 D CA 0.736 54.886 54.000 0.250 0.000 0.864 14 D CB 0.082 41.110 40.800 0.380 0.000 0.936 14 D HN 0.310 nan 8.370 nan 0.000 0.505 15 D N -1.214 119.092 120.400 -0.156 0.000 2.117 15 D HA -0.127 4.514 4.640 0.001 0.000 0.197 15 D C 1.445 177.441 176.300 -0.507 0.000 0.987 15 D CA 0.852 54.618 54.000 -0.390 0.000 0.829 15 D CB -0.097 40.309 40.800 -0.655 0.000 0.961 15 D HN 0.308 nan 8.370 nan 0.000 0.460 16 F N 0.012 119.861 119.950 -0.167 0.000 2.293 16 F HA -0.079 4.449 4.527 0.001 0.000 0.297 16 F C 2.237 177.952 175.800 -0.143 0.000 1.089 16 F CA 0.135 58.021 58.000 -0.190 0.000 1.377 16 F CB -0.102 38.808 39.000 -0.151 0.000 1.051 16 F HN -0.129 nan 8.300 nan 0.000 0.511 17 V N 0.035 119.975 119.914 0.043 0.000 2.358 17 V HA -0.284 3.837 4.120 0.001 0.000 0.246 17 V C 2.562 178.634 176.094 -0.036 0.000 1.047 17 V CA 1.710 63.972 62.300 -0.064 0.000 1.035 17 V CB -1.238 30.529 31.823 -0.094 0.000 0.658 17 V HN 0.350 nan 8.190 nan 0.000 0.452 18 A N -0.172 122.643 122.820 -0.008 0.000 1.908 18 A HA -0.292 4.029 4.320 0.001 0.000 0.218 18 A C 2.298 179.857 177.584 -0.043 0.000 1.181 18 A CA 2.429 54.458 52.037 -0.014 0.000 0.627 18 A CB -0.542 18.441 19.000 -0.028 0.000 0.818 18 A HN 0.541 nan 8.150 nan 0.000 0.445 19 M N -0.325 119.232 119.600 -0.071 0.000 2.080 19 M HA -0.142 4.338 4.480 0.001 0.000 0.260 19 M C 1.929 178.219 176.300 -0.016 0.000 1.068 19 M CA 2.145 57.419 55.300 -0.043 0.000 1.109 19 M CB -0.277 32.316 32.600 -0.013 0.000 1.342 19 M HN 0.188 nan 8.290 nan 0.000 0.405 20 V N 1.076 120.976 119.914 -0.025 0.000 2.287 20 V HA -0.312 3.809 4.120 0.001 0.000 0.248 20 V C 2.455 178.519 176.094 -0.050 0.000 1.053 20 V CA 1.949 64.222 62.300 -0.045 0.000 1.027 20 V CB -0.748 31.016 31.823 -0.098 0.000 0.646 20 V HN 0.553 nan 8.190 nan 0.000 0.447 21 L N -0.889 120.302 121.223 -0.053 0.000 1.990 21 L HA -0.246 4.095 4.340 0.001 0.000 0.213 21 L C 2.428 179.279 176.870 -0.031 0.000 1.072 21 L CA 1.832 56.648 54.840 -0.040 0.000 0.755 21 L CB -0.459 41.600 42.059 -0.000 0.000 0.889 21 L HN 0.313 nan 8.230 nan 0.000 0.432 22 L N -0.859 120.345 121.223 -0.030 0.000 1.989 22 L HA -0.239 4.102 4.340 0.001 0.000 0.211 22 L C 2.861 179.706 176.870 -0.042 0.000 1.071 22 L CA 1.407 56.223 54.840 -0.041 0.000 0.749 22 L CB -0.876 41.145 42.059 -0.063 0.000 0.890 22 L HN 0.278 nan 8.230 nan 0.000 0.431 23 A N 0.393 123.194 122.820 -0.031 0.000 1.883 23 A HA -0.240 4.081 4.320 0.001 0.000 0.217 23 A C 2.502 180.094 177.584 0.014 0.000 1.186 23 A CA 2.273 54.314 52.037 0.008 0.000 0.624 23 A CB -0.858 18.186 19.000 0.074 0.000 0.822 23 A HN 0.552 nan 8.150 nan 0.000 0.444 24 S N -0.186 115.511 115.700 -0.004 0.000 2.447 24 S HA -0.054 4.417 4.470 0.001 0.000 0.233 24 S C 0.795 175.383 174.600 -0.019 0.000 1.006 24 S CA 0.775 58.968 58.200 -0.012 0.000 0.957 24 S CB -0.441 62.738 63.200 -0.036 0.000 0.773 24 S HN 0.508 nan 8.310 nan 0.000 0.507 25 N N 2.707 121.393 118.700 -0.023 0.000 3.324 25 N HA 0.126 4.867 4.740 0.001 0.000 0.302 25 N C 0.896 176.397 175.510 -0.014 0.000 1.360 25 N CA 0.611 53.647 53.050 -0.024 0.000 1.190 25 N CB 0.844 39.313 38.487 -0.029 0.000 1.462 25 N HN 0.680 nan 8.380 nan 0.000 0.532 26 T N -2.637 111.914 114.554 -0.005 0.000 2.929 26 T HA -0.102 4.248 4.350 0.001 0.000 0.271 26 T C 1.436 176.136 174.700 -0.000 0.000 1.085 26 T CA 0.988 63.090 62.100 0.004 0.000 1.125 26 T CB 0.108 68.987 68.868 0.017 0.000 0.874 26 T HN 0.291 nan 8.240 nan 0.000 0.494 27 E N 0.799 120.997 120.200 -0.004 0.000 2.106 27 E HA -0.055 4.295 4.350 0.001 0.000 0.192 27 E C 2.054 178.650 176.600 -0.006 0.000 0.984 27 E CA 0.961 57.358 56.400 -0.004 0.000 0.806 27 E CB 0.069 29.766 29.700 -0.005 0.000 0.750 27 E HN 0.391 nan 8.360 nan 0.000 0.458 28 K N -0.828 119.566 120.400 -0.010 0.000 2.335 28 K HA 0.143 4.464 4.320 0.001 0.000 0.195 28 K C -0.420 176.170 176.600 -0.017 0.000 1.058 28 K CA 0.174 56.453 56.287 -0.012 0.000 0.988 28 K CB 1.333 33.826 32.500 -0.012 0.000 0.880 28 K HN -0.156 nan 8.250 nan 0.000 0.513 29 V N 1.272 121.175 119.914 -0.019 0.000 2.588 29 V HA 0.392 4.513 4.120 0.001 0.000 0.304 29 V C -0.929 175.148 176.094 -0.029 0.000 1.042 29 V CA -1.032 61.252 62.300 -0.028 0.000 0.877 29 V CB 1.871 33.673 31.823 -0.036 0.000 0.996 29 V HN 0.033 nan 8.190 nan 0.000 0.425 30 R N 4.168 124.647 120.500 -0.034 0.000 2.272 30 R HA 0.452 4.793 4.340 0.001 0.000 0.323 30 R C -1.108 175.146 176.300 -0.076 0.000 1.002 30 R CA -0.773 55.309 56.100 -0.029 0.000 0.900 30 R CB 0.858 31.152 30.300 -0.011 0.000 1.151 30 R HN 0.587 nan 8.270 nan 0.000 0.507 31 L N 7.785 128.929 121.223 -0.131 0.000 2.454 31 L HA 0.159 4.500 4.340 0.001 0.000 0.284 31 L C 0.772 177.432 176.870 -0.350 0.000 1.139 31 L CA 0.315 54.961 54.840 -0.323 0.000 0.911 31 L CB 0.462 42.224 42.059 -0.494 0.000 1.262 31 L HN 0.767 nan 8.230 nan 0.000 0.453 32 I N 1.308 121.751 120.570 -0.210 0.000 3.793 32 I HA 0.558 4.729 4.170 0.001 0.000 0.315 32 I C 0.716 176.813 176.117 -0.034 0.000 1.275 32 I CA 0.203 61.465 61.300 -0.063 0.000 1.214 32 I CB -0.303 37.687 38.000 -0.018 0.000 1.018 32 I HN 0.584 nan 8.210 nan 0.000 0.439 33 G N 0.685 109.351 108.800 -0.223 0.000 2.355 33 G HA2 0.642 4.603 3.960 0.001 0.000 0.296 33 G HA3 0.642 4.603 3.960 0.001 0.000 0.296 33 G C -2.033 172.816 174.900 -0.085 0.000 1.507 33 G CA -0.163 44.929 45.100 -0.013 0.000 0.823 33 G HN 0.451 nan 8.290 nan 0.000 0.569 34 A N -0.118 122.790 122.820 0.147 0.000 2.515 34 A HA 0.964 5.285 4.320 0.001 0.000 0.298 34 A C -0.764 176.901 177.584 0.135 0.000 1.059 34 A CA -0.523 51.606 52.037 0.153 0.000 0.698 34 A CB 1.505 20.706 19.000 0.335 0.000 1.289 34 A HN 2.049 nan 8.150 nan 0.000 0.404 35 L N -0.894 120.353 121.223 0.040 0.000 2.388 35 L HA 0.916 5.257 4.340 0.001 0.000 0.264 35 L C -0.658 176.062 176.870 -0.249 0.000 0.998 35 L CA -0.752 54.074 54.840 -0.023 0.000 0.817 35 L CB 1.595 43.632 42.059 -0.037 0.000 1.338 35 L HN 0.709 nan 8.230 nan 0.000 0.414 36 C N 1.205 120.380 119.300 -0.208 0.000 2.379 36 C HA 0.803 5.263 4.460 0.001 0.000 0.323 36 C C 0.276 175.170 174.990 -0.160 0.000 1.262 36 C CA 0.212 58.993 59.018 -0.395 0.000 1.581 36 C CB 1.491 29.151 27.740 -0.133 0.000 2.221 36 C HN 0.957 nan 8.230 nan 0.000 0.497 37 T N 3.350 117.788 114.554 -0.195 0.000 2.824 37 T HA 0.198 4.549 4.350 0.001 0.000 0.280 37 T C 0.000 174.674 174.700 -0.045 0.000 0.995 37 T CA 0.008 62.037 62.100 -0.119 0.000 1.009 37 T CB 1.211 69.930 68.868 -0.249 0.000 0.955 37 T HN 0.775 nan 8.240 nan 0.000 0.452 38 D N 2.076 122.533 120.400 0.094 0.000 2.941 38 D HA 0.291 4.931 4.640 0.001 0.000 0.236 38 D C 0.936 177.399 176.300 0.272 0.000 1.147 38 D CA -0.147 53.977 54.000 0.207 0.000 0.975 38 D CB -0.352 40.612 40.800 0.274 0.000 1.162 38 D HN 0.561 nan 8.370 nan 0.000 0.444 39 A N 0.662 123.520 122.820 0.063 0.000 2.984 39 A HA 0.105 4.426 4.320 0.001 0.000 0.212 39 A C 1.476 179.271 177.584 0.352 0.000 2.164 39 A CA -0.011 52.077 52.037 0.085 0.000 0.982 39 A CB -0.384 18.350 19.000 -0.444 0.000 1.352 39 A HN 0.238 nan 8.150 nan 0.000 0.491 40 D N -0.568 119.783 120.400 -0.082 0.000 2.400 40 D HA 0.125 4.766 4.640 0.001 0.000 0.242 40 D C 0.289 176.568 176.300 -0.035 0.000 1.077 40 D CA 1.106 54.962 54.000 -0.239 0.000 0.943 40 D CB -0.602 39.967 40.800 -0.384 0.000 0.882 40 D HN 0.650 nan 8.370 nan 0.000 0.529 41 C N -3.707 115.596 119.300 0.005 0.000 3.216 41 C HA 0.460 4.921 4.460 0.001 0.000 0.346 41 C C -1.037 173.967 174.990 0.024 0.000 1.384 41 C CA -1.588 57.418 59.018 -0.019 0.000 1.208 41 C CB 0.092 27.900 27.740 0.114 0.000 1.483 41 C HN -0.111 nan 8.230 nan 0.000 0.453 42 F N 1.651 121.689 119.950 0.147 0.000 2.444 42 F HA 0.371 4.898 4.527 0.001 0.000 0.360 42 F C 1.616 177.508 175.800 0.152 0.000 1.106 42 F CA 0.224 58.305 58.000 0.136 0.000 1.170 42 F CB 1.072 40.141 39.000 0.115 0.000 1.113 42 F HN 0.700 nan 8.300 nan 0.000 0.521 43 V N 4.082 124.186 119.914 0.318 0.000 2.495 43 V HA -0.390 3.731 4.120 0.001 0.000 0.260 43 V C 2.135 178.407 176.094 0.296 0.000 1.097 43 V CA 2.767 65.213 62.300 0.243 0.000 1.105 43 V CB -0.799 31.118 31.823 0.157 0.000 0.678 43 V HN 0.921 nan 8.190 nan 0.000 0.469 44 E N 0.134 120.504 120.200 0.283 0.000 2.033 44 E HA -0.345 4.005 4.350 0.001 0.000 0.199 44 E C 1.860 178.679 176.600 0.366 0.000 1.011 44 E CA 2.035 58.601 56.400 0.278 0.000 0.815 44 E CB -0.985 28.831 29.700 0.194 0.000 0.755 44 E HN 0.826 nan 8.360 nan 0.000 0.451 45 N N 0.395 119.297 118.700 0.338 0.000 2.142 45 N HA -0.049 4.692 4.740 0.001 0.000 0.186 45 N C 2.267 177.963 175.510 0.310 0.000 1.023 45 N CA 1.299 54.522 53.050 0.288 0.000 0.852 45 N CB -0.648 37.990 38.487 0.252 0.000 0.998 45 N HN 0.493 nan 8.380 nan 0.000 0.424 46 G N 0.815 109.850 108.800 0.392 0.000 2.446 46 G HA2 -0.268 3.693 3.960 0.001 0.000 0.217 46 G HA3 -0.268 3.693 3.960 0.001 0.000 0.217 46 G C 1.392 176.616 174.900 0.540 0.000 1.168 46 G CA 0.431 45.864 45.100 0.555 0.000 0.771 46 G HN 0.307 nan 8.290 nan 0.000 0.551 47 F N 2.036 122.159 119.950 0.289 0.000 2.102 47 F HA -0.086 4.442 4.527 0.001 0.000 0.298 47 F C 2.444 178.396 175.800 0.253 0.000 1.105 47 F CA 1.848 60.013 58.000 0.275 0.000 1.239 47 F CB -0.256 38.903 39.000 0.266 0.000 0.991 47 F HN 0.047 nan 8.300 nan 0.000 0.474 48 N N 0.532 119.417 118.700 0.308 0.000 2.120 48 N HA -0.150 4.591 4.740 0.001 0.000 0.188 48 N C 2.030 177.349 175.510 -0.318 0.000 1.024 48 N CA 1.732 54.859 53.050 0.127 0.000 0.852 48 N CB -0.512 38.171 38.487 0.326 0.000 1.003 48 N HN 0.269 nan 8.380 nan 0.000 0.424 49 V N 1.077 120.856 119.914 -0.226 0.000 2.427 49 V HA -0.169 3.952 4.120 0.001 0.000 0.248 49 V C 2.195 177.953 176.094 -0.559 0.000 1.051 49 V CA 1.595 63.587 62.300 -0.512 0.000 1.048 49 V CB -0.890 30.426 31.823 -0.846 0.000 0.666 49 V HN 0.329 nan 8.190 nan 0.000 0.456 50 T N 0.536 114.959 114.554 -0.218 0.000 2.684 50 T HA -0.156 4.194 4.350 0.001 0.000 0.267 50 T C 1.928 176.340 174.700 -0.480 0.000 1.036 50 T CA 1.734 63.809 62.100 -0.042 0.000 1.148 50 T CB -0.696 68.310 68.868 0.230 0.000 0.863 50 T HN 0.615 nan 8.240 nan 0.000 0.436 51 G N 1.380 109.544 108.800 -1.061 0.000 2.402 51 G HA2 -0.176 3.785 3.960 0.001 0.000 0.216 51 G HA3 -0.176 3.785 3.960 0.001 0.000 0.216 51 G C 1.613 175.648 174.900 -1.441 0.000 1.162 51 G CA 0.583 44.510 45.100 -1.955 0.000 0.777 51 G HN 0.427 nan 8.290 nan 0.000 0.539 52 K N -0.194 119.486 120.400 -1.200 0.000 2.148 52 K HA 0.091 4.412 4.320 0.001 0.000 0.204 52 K C 2.392 178.745 176.600 -0.411 0.000 1.050 52 K CA 0.667 56.555 56.287 -0.665 0.000 0.942 52 K CB -0.165 32.058 32.500 -0.462 0.000 0.724 52 K HN 0.332 nan 8.250 nan 0.000 0.446 53 I N 0.904 121.234 120.570 -0.401 0.000 2.202 53 I HA -0.267 3.904 4.170 0.001 0.000 0.242 53 I C 2.620 178.635 176.117 -0.170 0.000 1.091 53 I CA 0.974 62.129 61.300 -0.242 0.000 1.368 53 I CB -0.155 37.728 38.000 -0.195 0.000 1.058 53 I HN 0.239 nan 8.210 nan 0.000 0.410 54 M N 0.283 119.747 119.600 -0.225 0.000 2.080 54 M HA -0.277 4.204 4.480 0.001 0.000 0.260 54 M C 2.529 178.749 176.300 -0.134 0.000 1.068 54 M CA 2.082 57.269 55.300 -0.188 0.000 1.109 54 M CB -0.220 32.093 32.600 -0.479 0.000 1.342 54 M HN 0.349 nan 8.290 nan 0.000 0.405 55 C N 0.236 119.428 119.300 -0.180 0.000 2.446 55 C HA -0.127 4.334 4.460 0.001 0.000 0.277 55 C C 2.580 177.573 174.990 0.004 0.000 1.275 55 C CA 0.694 59.685 59.018 -0.044 0.000 1.727 55 C CB -1.319 26.405 27.740 -0.027 0.000 2.010 55 C HN 0.713 nan 8.230 nan 0.000 0.486 56 L N 0.706 121.897 121.223 -0.054 0.000 2.046 56 L HA -0.133 4.208 4.340 0.001 0.000 0.208 56 L C 2.328 179.193 176.870 -0.008 0.000 1.077 56 L CA 2.046 56.864 54.840 -0.036 0.000 0.747 56 L CB -0.711 41.306 42.059 -0.069 0.000 0.896 56 L HN 0.312 nan 8.230 nan 0.000 0.432 57 M N -1.677 117.924 119.600 0.001 0.000 2.099 57 M HA -0.190 4.291 4.480 0.001 0.000 0.262 57 M C 2.384 178.717 176.300 0.056 0.000 1.067 57 M CA 1.806 57.124 55.300 0.030 0.000 1.124 57 M CB -0.711 31.917 32.600 0.048 0.000 1.353 57 M HN 0.410 nan 8.290 nan 0.000 0.410 58 H N 0.918 119.979 119.070 -0.014 0.000 2.390 58 H HA -0.115 4.442 4.556 0.001 0.000 0.298 58 H C 1.505 176.833 175.328 -0.001 0.000 1.106 58 H CA 1.761 57.807 56.048 -0.004 0.000 1.297 58 H CB -0.002 29.746 29.762 -0.024 0.000 1.375 58 H HN 0.272 nan 8.280 nan 0.000 0.509 59 N N -0.208 118.479 118.700 -0.022 0.000 2.461 59 N HA -0.034 4.707 4.740 0.001 0.000 0.188 59 N C 0.269 175.735 175.510 -0.074 0.000 1.134 59 N CA 0.651 53.658 53.050 -0.072 0.000 0.878 59 N CB 0.143 38.633 38.487 0.005 0.000 0.972 59 N HN 0.547 nan 8.380 nan 0.000 0.456 60 N N -0.747 117.918 118.700 -0.057 0.000 2.145 60 N HA 0.207 4.948 4.740 0.001 0.000 0.219 60 N C -0.070 175.423 175.510 -0.028 0.000 1.266 60 N CA 0.022 53.050 53.050 -0.037 0.000 0.902 60 N CB 0.877 39.356 38.487 -0.014 0.000 1.078 60 N HN 0.165 nan 8.380 nan 0.000 0.513 61 M N -2.512 117.064 119.600 -0.040 0.000 2.813 61 M HA 0.467 4.948 4.480 0.001 0.000 0.270 61 M C -1.646 174.631 176.300 -0.039 0.000 1.267 61 M CA -0.994 54.293 55.300 -0.021 0.000 0.822 61 M CB 1.274 33.880 32.600 0.010 0.000 1.671 61 M HN -0.319 nan 8.290 nan 0.000 0.468 62 N N 1.961 120.652 118.700 -0.015 0.000 2.895 62 N HA 0.362 5.103 4.740 0.001 0.000 0.277 62 N C -1.920 173.616 175.510 0.044 0.000 1.185 62 N CA -0.132 52.914 53.050 -0.005 0.000 1.106 62 N CB -0.297 38.192 38.487 0.004 0.000 1.422 62 N HN 0.645 nan 8.380 nan 0.000 0.521 63 L N 3.728 124.998 121.223 0.080 0.000 2.345 63 L HA 0.642 4.983 4.340 0.001 0.000 0.274 63 L C -2.553 174.498 176.870 0.301 0.000 0.999 63 L CA -2.041 52.900 54.840 0.168 0.000 0.849 63 L CB 1.515 43.676 42.059 0.171 0.000 1.220 63 L HN 0.206 nan 8.230 nan 0.000 0.422 64 P HA 0.124 nan 4.420 nan 0.000 0.269 64 P C -0.445 176.990 177.300 0.225 0.000 1.209 64 P CA -0.074 63.190 63.100 0.272 0.000 0.776 64 P CB 0.531 32.345 31.700 0.190 0.000 0.876 65 L N 3.124 124.328 121.223 -0.032 0.000 2.483 65 L HA 0.267 4.608 4.340 0.001 0.000 0.275 65 L C 0.360 177.215 176.870 -0.025 0.000 1.220 65 L CA 0.316 55.000 54.840 -0.259 0.000 0.833 65 L CB -0.356 41.476 42.059 -0.379 0.000 1.102 65 L HN 0.415 nan 8.230 nan 0.000 0.490 66 F N 0.302 120.255 119.950 0.006 0.000 2.645 66 F HA 0.689 5.216 4.527 0.001 0.000 0.310 66 F C -2.748 173.083 175.800 0.052 0.000 1.102 66 F CA -2.941 55.074 58.000 0.025 0.000 0.952 66 F CB 0.347 39.356 39.000 0.015 0.000 1.326 66 F HN 0.154 nan 8.300 nan 0.000 0.456 67 P HA 0.335 nan 4.420 nan 0.000 0.271 67 P C -0.817 176.608 177.300 0.209 0.000 1.218 67 P CA 0.164 63.349 63.100 0.142 0.000 0.780 67 P CB 1.596 33.140 31.700 -0.260 0.000 0.901 68 I N 1.332 122.063 120.570 0.269 0.000 2.478 68 I HA 0.449 4.619 4.170 0.001 0.000 0.287 68 I C 0.519 176.918 176.117 0.470 0.000 1.042 68 I CA -0.491 61.009 61.300 0.333 0.000 1.067 68 I CB 2.218 40.370 38.000 0.254 0.000 1.233 68 I HN 0.350 nan 8.210 nan 0.000 0.431 69 G N 4.812 113.797 108.800 0.309 0.000 2.448 69 G HA2 0.545 4.506 3.960 0.001 0.000 0.324 69 G HA3 0.545 4.506 3.960 0.001 0.000 0.324 69 G C -0.975 174.060 174.900 0.225 0.000 1.203 69 G CA -0.658 44.614 45.100 0.286 0.000 0.954 69 G HN 0.456 nan 8.290 nan 0.000 0.480 70 K N 1.212 121.681 120.400 0.115 0.000 2.276 70 K HA 0.344 4.665 4.320 0.001 0.000 0.285 70 K C 0.417 177.005 176.600 -0.020 0.000 1.062 70 K CA -0.190 56.111 56.287 0.023 0.000 0.918 70 K CB 1.469 33.881 32.500 -0.148 0.000 1.055 70 K HN 0.448 nan 8.250 nan 0.000 0.477 71 S N 1.892 117.574 115.700 -0.030 0.000 2.580 71 S HA 0.211 4.682 4.470 0.001 0.000 0.274 71 S C 0.912 175.480 174.600 -0.053 0.000 1.329 71 S CA -0.392 57.761 58.200 -0.079 0.000 1.036 71 S CB 1.077 64.230 63.200 -0.079 0.000 0.919 71 S HN 0.681 nan 8.310 nan 0.000 0.515 72 A N 3.608 126.364 122.820 -0.106 0.000 2.251 72 A HA 0.568 4.888 4.320 0.001 0.000 0.209 72 A C 1.086 178.672 177.584 0.003 0.000 1.187 72 A CA 0.368 52.372 52.037 -0.056 0.000 0.823 72 A CB -0.850 18.093 19.000 -0.096 0.000 0.846 72 A HN 1.232 nan 8.150 nan 0.000 0.486 73 A N 0.955 123.793 122.820 0.030 0.000 2.540 73 A HA 0.451 4.771 4.320 0.001 0.000 0.239 73 A C 0.784 178.533 177.584 0.275 0.000 1.061 73 A CA 0.881 53.014 52.037 0.160 0.000 0.758 73 A CB -0.361 18.798 19.000 0.264 0.000 0.991 73 A HN 0.821 nan 8.150 nan 0.000 0.502 74 T N -0.164 114.468 114.554 0.130 0.000 2.885 74 T HA 0.727 5.078 4.350 0.001 0.000 0.285 74 T C 0.055 174.460 174.700 -0.492 0.000 1.019 74 T CA -0.137 61.958 62.100 -0.010 0.000 1.010 74 T CB 1.553 70.391 68.868 -0.049 0.000 1.022 74 T HN 1.577 nan 8.240 nan 0.000 0.466 75 A N 1.889 124.161 122.820 -0.913 0.000 2.425 75 A HA 0.519 4.840 4.320 0.001 0.000 0.242 75 A C 1.241 178.266 177.584 -0.932 0.000 1.077 75 A CA -0.560 50.389 52.037 -1.812 0.000 0.781 75 A CB 0.058 18.113 19.000 -1.575 0.000 1.020 75 A HN 0.869 nan 8.150 nan 0.000 0.494 76 V N 1.373 120.753 119.914 -0.890 0.000 2.492 76 V HA 0.048 4.169 4.120 0.001 0.000 0.241 76 V C 0.361 176.139 176.094 -0.526 0.000 1.041 76 V CA 1.092 63.080 62.300 -0.520 0.000 1.057 76 V CB -0.353 31.226 31.823 -0.408 0.000 0.711 76 V HN 0.818 nan 8.190 nan 0.000 0.468 77 N N 0.566 118.856 118.700 -0.683 0.000 2.504 77 N HA 0.368 5.108 4.740 0.001 0.000 0.280 77 N C -3.001 172.235 175.510 -0.457 0.000 1.052 77 N CA -1.188 51.538 53.050 -0.540 0.000 0.887 77 N CB 2.070 40.000 38.487 -0.927 0.000 1.323 77 N HN 0.136 nan 8.380 nan 0.000 0.509 78 P HA 0.113 nan 4.420 nan 0.000 0.269 78 P C -0.142 177.209 177.300 0.084 0.000 1.209 78 P CA 0.181 63.227 63.100 -0.090 0.000 0.776 78 P CB 0.428 32.109 31.700 -0.031 0.000 0.876 79 F N 3.100 123.160 119.950 0.183 0.000 2.490 79 F HA 0.176 4.704 4.527 0.001 0.000 0.336 79 F C -1.101 174.258 175.800 -0.735 0.000 1.178 79 F CA -1.537 56.215 58.000 -0.414 0.000 1.301 79 F CB -0.210 38.506 39.000 -0.472 0.000 1.175 79 F HN 0.240 nan 8.300 nan 0.000 0.593 80 P HA 0.082 nan 4.420 nan 0.000 0.267 80 P C 0.030 176.903 177.300 -0.711 0.000 1.205 80 P CA 0.011 62.629 63.100 -0.804 0.000 0.765 80 P CB 0.689 31.838 31.700 -0.918 0.000 0.828 81 K N 2.812 123.001 120.400 -0.352 0.000 2.152 81 K HA -0.202 4.119 4.320 0.001 0.000 0.206 81 K C 2.054 178.507 176.600 -0.244 0.000 1.048 81 K CA 2.528 58.666 56.287 -0.248 0.000 0.933 81 K CB -1.751 30.677 32.500 -0.121 0.000 0.721 81 K HN 0.630 nan 8.250 nan 0.000 0.447 82 E N 1.380 121.422 120.200 -0.263 0.000 2.020 82 E HA -0.243 4.108 4.350 0.001 0.000 0.229 82 E C 1.866 178.432 176.600 -0.057 0.000 1.022 82 E CA 2.200 58.515 56.400 -0.142 0.000 0.903 82 E CB -1.541 28.081 29.700 -0.129 0.000 0.812 82 E HN 0.874 nan 8.360 nan 0.000 0.529 83 W N -0.261 120.994 121.300 -0.077 0.000 2.257 83 W HA 0.239 4.899 4.660 0.001 0.000 0.308 83 W C 2.349 178.798 176.519 -0.117 0.000 1.066 83 W CA 1.515 58.807 57.345 -0.087 0.000 1.195 83 W CB -1.548 27.843 29.460 -0.115 0.000 1.215 83 W HN 0.967 nan 8.180 nan 0.000 0.460 84 R N 0.705 121.378 120.500 0.289 0.000 3.657 84 R HA -0.324 4.016 4.340 0.001 0.000 0.533 84 R C 0.849 177.181 176.300 0.054 0.000 0.241 84 R CA 2.136 58.265 56.100 0.049 0.000 1.659 84 R CB -2.681 27.464 30.300 -0.258 0.000 0.920 84 R HN 0.676 nan 8.270 nan 0.000 0.599 85 C N 0.859 120.102 119.300 -0.095 0.000 2.268 85 C HA 0.191 4.652 4.460 0.001 0.000 0.473 85 C C 2.143 177.159 174.990 0.044 0.000 1.289 85 C CA 1.031 60.008 59.018 -0.069 0.000 1.583 85 C CB -2.633 24.962 27.740 -0.242 0.000 2.841 85 C HN 0.493 nan 8.230 nan 0.000 0.611 86 L N 1.126 122.409 121.223 0.099 0.000 2.638 86 L HA 0.121 4.462 4.340 0.001 0.000 0.232 86 L C 2.398 179.346 176.870 0.130 0.000 1.099 86 L CA 0.506 55.414 54.840 0.113 0.000 0.883 86 L CB -0.305 41.830 42.059 0.126 0.000 1.136 86 L HN 0.589 nan 8.230 nan 0.000 0.492 87 A N 0.399 123.324 122.820 0.176 0.000 2.067 87 A HA -0.194 4.126 4.320 0.001 0.000 0.219 87 A C 2.219 179.867 177.584 0.107 0.000 1.158 87 A CA 1.488 53.644 52.037 0.197 0.000 0.661 87 A CB -0.172 19.034 19.000 0.343 0.000 0.801 87 A HN 0.187 nan 8.150 nan 0.000 0.452 88 K N 0.995 121.471 120.400 0.125 0.000 2.057 88 K HA -0.111 4.210 4.320 0.001 0.000 0.207 88 K C 1.435 178.079 176.600 0.073 0.000 1.049 88 K CA 2.184 58.543 56.287 0.120 0.000 0.931 88 K CB -0.656 31.930 32.500 0.144 0.000 0.714 88 K HN 0.660 nan 8.250 nan 0.000 0.440 89 N N -0.768 117.970 118.700 0.063 0.000 2.270 89 N HA -0.073 4.668 4.740 0.001 0.000 0.181 89 N C 1.395 176.909 175.510 0.006 0.000 1.016 89 N CA 1.000 54.074 53.050 0.040 0.000 0.870 89 N CB -0.019 38.496 38.487 0.047 0.000 0.979 89 N HN 0.094 nan 8.380 nan 0.000 0.431 90 M N 0.545 120.134 119.600 -0.018 0.000 2.254 90 M HA -0.063 4.418 4.480 0.001 0.000 0.265 90 M C 1.305 177.537 176.300 -0.113 0.000 1.066 90 M CA 1.088 56.333 55.300 -0.091 0.000 1.123 90 M CB -0.800 31.685 32.600 -0.192 0.000 1.388 90 M HN 0.058 nan 8.290 nan 0.000 0.425 91 D N 0.907 121.260 120.400 -0.078 0.000 2.221 91 D HA -0.169 4.472 4.640 0.001 0.000 0.204 91 D C 0.855 177.138 176.300 -0.028 0.000 0.982 91 D CA 1.123 55.090 54.000 -0.055 0.000 0.857 91 D CB 0.093 40.905 40.800 0.020 0.000 0.934 91 D HN 0.234 nan 8.370 nan 0.000 0.475 92 D N -0.989 119.402 120.400 -0.014 0.000 2.369 92 D HA 0.029 4.669 4.640 0.001 0.000 0.211 92 D C 0.389 176.680 176.300 -0.016 0.000 1.077 92 D CA -0.118 53.880 54.000 -0.003 0.000 0.842 92 D CB 0.078 40.887 40.800 0.015 0.000 0.947 92 D HN 0.211 nan 8.370 nan 0.000 0.509 93 M N 0.896 120.474 119.600 -0.036 0.000 2.245 93 M HA 0.087 4.568 4.480 0.001 0.000 0.344 93 M C -1.325 174.952 176.300 -0.038 0.000 1.170 93 M CA -1.553 53.724 55.300 -0.038 0.000 1.135 93 M CB 0.461 33.027 32.600 -0.057 0.000 1.574 93 M HN -0.271 nan 8.290 nan 0.000 0.452 94 P HA -0.166 nan 4.420 nan 0.000 0.216 94 P C 1.499 178.778 177.300 -0.035 0.000 1.153 94 P CA 1.043 64.128 63.100 -0.025 0.000 0.858 94 P CB 0.012 31.701 31.700 -0.018 0.000 0.789 95 I N -1.230 119.313 120.570 -0.045 0.000 2.423 95 I HA -0.174 3.997 4.170 0.001 0.000 0.254 95 I C 1.597 177.673 176.117 -0.069 0.000 1.151 95 I CA 1.525 62.793 61.300 -0.054 0.000 1.421 95 I CB -0.664 37.300 38.000 -0.061 0.000 1.079 95 I HN -0.114 nan 8.210 nan 0.000 0.431 96 L N 0.087 121.260 121.223 -0.084 0.000 2.628 96 L HA 0.194 4.535 4.340 0.001 0.000 0.229 96 L C 0.464 177.289 176.870 -0.076 0.000 1.137 96 L CA 0.095 54.870 54.840 -0.109 0.000 0.909 96 L CB -0.380 41.581 42.059 -0.163 0.000 1.137 96 L HN 0.184 nan 8.230 nan 0.000 0.470 97 N N 0.656 119.330 118.700 -0.044 0.000 2.497 97 N HA 0.312 5.052 4.740 0.001 0.000 0.284 97 N C -0.172 175.333 175.510 -0.009 0.000 1.459 97 N CA -0.055 52.985 53.050 -0.016 0.000 0.899 97 N CB 1.387 39.870 38.487 -0.007 0.000 1.316 97 N HN 0.181 nan 8.380 nan 0.000 0.500 98 I N 1.693 122.254 120.570 -0.015 0.000 2.452 98 I HA 0.107 4.278 4.170 0.001 0.000 0.287 98 I C -1.116 175.003 176.117 0.003 0.000 1.079 98 I CA -1.619 59.675 61.300 -0.010 0.000 1.387 98 I CB 1.089 39.079 38.000 -0.017 0.000 1.404 98 I HN -0.179 nan 8.210 nan 0.000 0.522 99 P HA -0.298 nan 4.420 nan 0.000 0.219 99 P C 1.296 178.608 177.300 0.021 0.000 1.161 99 P CA 1.693 64.802 63.100 0.014 0.000 0.909 99 P CB 0.021 31.726 31.700 0.008 0.000 0.793 100 E N -1.323 118.886 120.200 0.015 0.000 2.204 100 E HA -0.211 4.140 4.350 0.001 0.000 0.195 100 E C 1.507 178.129 176.600 0.036 0.000 0.990 100 E CA 1.189 57.602 56.400 0.022 0.000 0.821 100 E CB -0.765 28.942 29.700 0.013 0.000 0.750 100 E HN 0.243 nan 8.360 nan 0.000 0.477 101 N N 0.759 119.477 118.700 0.030 0.000 2.290 101 N HA -0.052 4.688 4.740 0.001 0.000 0.179 101 N C 1.958 177.514 175.510 0.077 0.000 1.016 101 N CA 1.145 54.218 53.050 0.038 0.000 0.871 101 N CB -0.058 38.429 38.487 -0.000 0.000 0.987 101 N HN 0.092 nan 8.380 nan 0.000 0.431 102 V N 1.611 121.570 119.914 0.076 0.000 2.548 102 V HA -0.119 4.002 4.120 0.001 0.000 0.249 102 V C 2.350 178.519 176.094 0.124 0.000 1.055 102 V CA 1.214 63.592 62.300 0.130 0.000 1.065 102 V CB -0.393 31.484 31.823 0.090 0.000 0.681 102 V HN 0.319 nan 8.190 nan 0.000 0.462 103 E N 0.081 120.326 120.200 0.076 0.000 2.051 103 E HA -0.263 4.088 4.350 0.001 0.000 0.192 103 E C 2.188 178.825 176.600 0.061 0.000 0.991 103 E CA 1.538 57.969 56.400 0.051 0.000 0.799 103 E CB -0.089 29.633 29.700 0.036 0.000 0.748 103 E HN 0.454 nan 8.360 nan 0.000 0.449 104 L N 0.788 122.064 121.223 0.087 0.000 1.994 104 L HA -0.155 4.186 4.340 0.001 0.000 0.208 104 L C 2.105 179.062 176.870 0.144 0.000 1.071 104 L CA 1.978 56.877 54.840 0.097 0.000 0.745 104 L CB -0.898 41.229 42.059 0.112 0.000 0.892 104 L HN 0.409 nan 8.230 nan 0.000 0.431 105 W N 0.532 121.799 121.300 -0.055 0.000 2.338 105 W HA -0.273 4.388 4.660 0.001 0.000 0.304 105 W C 1.900 178.392 176.519 -0.045 0.000 1.212 105 W CA 1.403 58.702 57.345 -0.076 0.000 1.264 105 W CB -0.017 29.390 29.460 -0.087 0.000 1.142 105 W HN 0.283 nan 8.180 nan 0.000 0.512 106 D N 0.323 120.677 120.400 -0.078 0.000 2.144 106 D HA -0.182 4.459 4.640 0.001 0.000 0.199 106 D C 1.986 178.169 176.300 -0.194 0.000 0.984 106 D CA 1.586 55.461 54.000 -0.208 0.000 0.834 106 D CB -0.347 40.407 40.800 -0.076 0.000 0.955 106 D HN 0.298 nan 8.370 nan 0.000 0.465 107 K N 0.307 120.645 120.400 -0.103 0.000 2.097 107 K HA -0.018 4.303 4.320 0.001 0.000 0.205 107 K C 2.135 178.669 176.600 -0.110 0.000 1.050 107 K CA 0.776 57.014 56.287 -0.082 0.000 0.938 107 K CB 0.038 32.520 32.500 -0.031 0.000 0.718 107 K HN 0.325 nan 8.250 nan 0.000 0.442 108 I N -1.989 118.505 120.570 -0.126 0.000 3.956 108 I HA 0.091 4.262 4.170 0.001 0.000 0.333 108 I C 1.912 177.877 176.117 -0.253 0.000 1.302 108 I CA 0.097 61.328 61.300 -0.115 0.000 1.122 108 I CB 0.121 38.112 38.000 -0.014 0.000 1.013 108 I HN -0.076 nan 8.210 nan 0.000 0.405 109 K N 2.460 122.536 120.400 -0.539 0.000 2.057 109 K HA -0.133 4.188 4.320 0.001 0.000 0.207 109 K C 2.206 178.648 176.600 -0.265 0.000 1.049 109 K CA 1.777 57.599 56.287 -0.775 0.000 0.931 109 K CB -0.142 31.785 32.500 -0.955 0.000 0.714 109 K HN 0.453 nan 8.250 nan 0.000 0.440 110 A N 1.199 123.900 122.820 -0.199 0.000 1.908 110 A HA -0.232 4.089 4.320 0.001 0.000 0.218 110 A C 2.001 179.526 177.584 -0.097 0.000 1.181 110 A CA 2.067 54.031 52.037 -0.121 0.000 0.627 110 A CB -0.671 18.263 19.000 -0.110 0.000 0.818 110 A HN 0.567 nan 8.150 nan 0.000 0.445 111 E N 0.662 120.808 120.200 -0.090 0.000 2.110 111 E HA -0.159 4.192 4.350 0.001 0.000 0.193 111 E C 1.720 178.256 176.600 -0.106 0.000 0.988 111 E CA 1.712 58.049 56.400 -0.105 0.000 0.804 111 E CB -0.236 29.437 29.700 -0.045 0.000 0.745 111 E HN 0.622 nan 8.360 nan 0.000 0.458 112 N N 0.299 119.055 118.700 0.095 0.000 2.300 112 N HA -0.078 4.663 4.740 0.001 0.000 0.179 112 N C 1.302 177.015 175.510 0.339 0.000 1.016 112 N CA 0.823 54.108 53.050 0.393 0.000 0.876 112 N CB -0.040 38.789 38.487 0.570 0.000 0.979 112 N HN 0.353 nan 8.380 nan 0.000 0.432 113 E N 0.677 120.964 120.200 0.145 0.000 2.265 113 E HA -0.132 4.218 4.350 0.001 0.000 0.196 113 E C 1.753 178.297 176.600 -0.094 0.000 0.996 113 E CA 0.763 57.123 56.400 -0.067 0.000 0.832 113 E CB 0.127 29.767 29.700 -0.102 0.000 0.756 113 E HN 0.317 nan 8.360 nan 0.000 0.491 114 K N -0.357 119.964 120.400 -0.132 0.000 2.418 114 K HA -0.009 4.312 4.320 0.001 0.000 0.195 114 K C 0.209 176.720 176.600 -0.149 0.000 1.035 114 K CA 0.242 56.422 56.287 -0.178 0.000 1.003 114 K CB -0.699 31.649 32.500 -0.254 0.000 0.793 114 K HN 0.080 nan 8.250 nan 0.000 0.494 115 Y N 1.573 121.887 120.300 0.023 0.000 2.304 115 Y HA 0.447 4.998 4.550 0.001 0.000 0.327 115 Y C 0.650 176.542 175.900 -0.013 0.000 1.209 115 Y CA -1.535 56.583 58.100 0.030 0.000 1.299 115 Y CB 0.990 39.499 38.460 0.081 0.000 1.249 115 Y HN 0.150 nan 8.280 nan 0.000 0.519 116 E N 1.531 121.828 120.200 0.161 0.000 2.113 116 E HA 0.227 4.577 4.350 0.001 0.000 0.273 116 E C 0.932 177.514 176.600 -0.030 0.000 0.924 116 E CA -0.160 56.248 56.400 0.013 0.000 0.764 116 E CB 1.511 31.191 29.700 -0.033 0.000 1.104 116 E HN 0.912 nan 8.360 nan 0.000 0.406 117 G N 4.399 113.165 108.800 -0.057 0.000 2.574 117 G HA2 -0.363 3.598 3.960 0.001 0.000 0.220 117 G HA3 -0.363 3.598 3.960 0.001 0.000 0.220 117 G C 1.177 175.968 174.900 -0.183 0.000 1.173 117 G CA 1.164 46.214 45.100 -0.083 0.000 0.772 117 G HN 0.618 nan 8.290 nan 0.000 0.585 118 Q N -0.730 118.834 119.800 -0.393 0.000 2.050 118 Q HA -0.172 4.169 4.340 0.001 0.000 0.202 118 Q C 2.612 178.316 176.000 -0.494 0.000 0.980 118 Q CA 1.574 56.986 55.803 -0.652 0.000 0.840 118 Q CB -0.229 27.612 28.738 -1.494 0.000 0.898 118 Q HN 0.515 nan 8.270 nan 0.000 0.424 119 Q N 0.940 120.484 119.800 -0.427 0.000 2.124 119 Q HA -0.152 4.188 4.340 0.001 0.000 0.202 119 Q C 1.842 177.903 176.000 0.102 0.000 0.977 119 Q CA 0.990 56.835 55.803 0.071 0.000 0.850 119 Q CB -0.220 28.608 28.738 0.151 0.000 0.901 119 Q HN 0.347 nan 8.270 nan 0.000 0.429 120 L N -0.327 120.904 121.223 0.013 0.000 2.046 120 L HA -0.087 4.254 4.340 0.001 0.000 0.208 120 L C 2.002 178.874 176.870 0.005 0.000 1.077 120 L CA 1.598 56.421 54.840 -0.028 0.000 0.747 120 L CB -0.883 41.079 42.059 -0.161 0.000 0.896 120 L HN 0.438 nan 8.230 nan 0.000 0.432 121 L N 0.185 121.419 121.223 0.019 0.000 2.012 121 L HA -0.129 4.211 4.340 0.001 0.000 0.210 121 L C 2.510 179.503 176.870 0.204 0.000 1.073 121 L CA 2.248 57.143 54.840 0.093 0.000 0.748 121 L CB -1.293 40.813 42.059 0.078 0.000 0.891 121 L HN 0.297 nan 8.230 nan 0.000 0.431 122 A N -0.716 122.221 122.820 0.194 0.000 1.877 122 A HA -0.217 4.104 4.320 0.001 0.000 0.216 122 A C 2.000 179.668 177.584 0.140 0.000 1.186 122 A CA 1.930 54.096 52.037 0.214 0.000 0.620 122 A CB -0.911 18.282 19.000 0.321 0.000 0.822 122 A HN 0.569 nan 8.150 nan 0.000 0.443 123 D N 0.075 120.534 120.400 0.099 0.000 2.117 123 D HA -0.090 4.551 4.640 0.001 0.000 0.198 123 D C 1.996 178.326 176.300 0.050 0.000 0.982 123 D CA 0.933 54.965 54.000 0.054 0.000 0.828 123 D CB -0.415 40.432 40.800 0.078 0.000 0.967 123 D HN 0.434 nan 8.370 nan 0.000 0.464 124 L N 0.406 121.660 121.223 0.053 0.000 2.046 124 L HA -0.153 4.188 4.340 0.001 0.000 0.208 124 L C 2.531 179.426 176.870 0.041 0.000 1.077 124 L CA 0.725 55.585 54.840 0.034 0.000 0.747 124 L CB -0.352 41.717 42.059 0.017 0.000 0.896 124 L HN -0.041 nan 8.230 nan 0.000 0.432 125 V N -0.325 119.642 119.914 0.087 0.000 2.270 125 V HA -0.292 3.828 4.120 0.001 0.000 0.245 125 V C 2.403 178.492 176.094 -0.007 0.000 1.043 125 V CA 1.932 64.254 62.300 0.036 0.000 1.014 125 V CB -0.330 31.529 31.823 0.059 0.000 0.645 125 V HN 0.377 nan 8.190 nan 0.000 0.447 126 M N 0.344 119.961 119.600 0.028 0.000 2.229 126 M HA -0.082 4.398 4.480 0.001 0.000 0.264 126 M C 1.482 177.768 176.300 -0.022 0.000 1.063 126 M CA 1.346 56.633 55.300 -0.022 0.000 1.114 126 M CB -0.393 32.166 32.600 -0.068 0.000 1.387 126 M HN 0.339 nan 8.290 nan 0.000 0.420 127 N N -0.031 118.666 118.700 -0.005 0.000 2.398 127 N HA 0.046 4.787 4.740 0.001 0.000 0.188 127 N C 0.315 175.827 175.510 0.005 0.000 1.122 127 N CA 0.142 53.194 53.050 0.003 0.000 0.866 127 N CB 0.154 38.651 38.487 0.018 0.000 0.970 127 N HN 0.117 nan 8.380 nan 0.000 0.462 128 S N 0.388 116.087 115.700 -0.003 0.000 2.580 128 S HA 0.050 4.520 4.470 0.001 0.000 0.274 128 S C 1.341 175.937 174.600 -0.008 0.000 1.329 128 S CA -0.451 57.747 58.200 -0.004 0.000 1.036 128 S CB 1.705 64.897 63.200 -0.013 0.000 0.919 128 S HN 0.294 nan 8.310 nan 0.000 0.515 129 E N 2.197 122.395 120.200 -0.003 0.000 2.028 129 E HA -0.061 4.290 4.350 0.001 0.000 0.190 129 E C 0.054 176.647 176.600 -0.012 0.000 0.984 129 E CA 0.844 57.242 56.400 -0.004 0.000 0.800 129 E CB -0.003 29.697 29.700 0.001 0.000 0.758 129 E HN 0.639 nan 8.360 nan 0.000 0.448 130 E N 1.090 121.282 120.200 -0.013 0.000 2.280 130 E HA 0.186 4.537 4.350 0.001 0.000 0.264 130 E C -0.519 176.063 176.600 -0.031 0.000 1.064 130 E CA -0.333 56.056 56.400 -0.020 0.000 0.900 130 E CB 1.190 30.880 29.700 -0.017 0.000 1.123 130 E HN 0.106 nan 8.360 nan 0.000 0.418 131 K N 0.152 120.528 120.400 -0.039 0.000 2.336 131 K HA 0.181 4.502 4.320 0.001 0.000 0.262 131 K C -0.347 176.221 176.600 -0.053 0.000 0.992 131 K CA -0.121 56.132 56.287 -0.056 0.000 0.927 131 K CB 0.521 32.985 32.500 -0.060 0.000 0.956 131 K HN 0.133 nan 8.250 nan 0.000 0.495 132 V N 1.843 121.714 119.914 -0.071 0.000 2.495 132 V HA 0.148 4.269 4.120 0.001 0.000 0.298 132 V C -0.160 175.902 176.094 -0.052 0.000 1.031 132 V CA -0.804 61.462 62.300 -0.056 0.000 0.871 132 V CB 1.885 33.678 31.823 -0.049 0.000 0.988 132 V HN 0.745 nan 8.190 nan 0.000 0.432 133 T N 6.228 120.765 114.554 -0.028 0.000 2.771 133 T HA 0.552 4.903 4.350 0.001 0.000 0.291 133 T C -0.065 174.638 174.700 0.005 0.000 0.954 133 T CA 0.074 62.170 62.100 -0.006 0.000 1.045 133 T CB 0.306 69.183 68.868 0.014 0.000 0.917 133 T HN 0.378 nan 8.240 nan 0.000 0.484 134 I N 2.671 123.254 120.570 0.021 0.000 2.315 134 I HA 0.271 4.442 4.170 0.001 0.000 0.291 134 I C 0.376 176.526 176.117 0.054 0.000 1.006 134 I CA -0.564 60.762 61.300 0.043 0.000 1.265 134 I CB 0.973 39.018 38.000 0.076 0.000 1.387 134 I HN 0.601 nan 8.210 nan 0.000 0.475 135 C N 8.339 127.665 119.300 0.043 0.000 2.203 135 C HA 0.508 4.969 4.460 0.001 0.000 0.325 135 C C 0.154 175.175 174.990 0.050 0.000 1.156 135 C CA -0.361 58.687 59.018 0.050 0.000 1.597 135 C CB -0.628 27.128 27.740 0.027 0.000 2.148 135 C HN 0.547 nan 8.230 nan 0.000 0.472 136 V N 7.259 127.210 119.914 0.061 0.000 2.333 136 V HA 0.322 4.443 4.120 0.001 0.000 0.274 136 V C 1.271 177.401 176.094 0.061 0.000 1.028 136 V CA 0.207 62.542 62.300 0.057 0.000 0.851 136 V CB 1.121 32.978 31.823 0.056 0.000 1.000 136 V HN 0.942 nan 8.190 nan 0.000 0.456 137 T N 0.565 115.147 114.554 0.047 0.000 3.054 137 T HA 0.368 4.718 4.350 0.001 0.000 0.255 137 T C 0.747 175.450 174.700 0.006 0.000 1.035 137 T CA 0.403 62.522 62.100 0.032 0.000 0.941 137 T CB 0.562 69.433 68.868 0.005 0.000 1.026 137 T HN 0.710 nan 8.240 nan 0.000 0.533 138 G N 1.458 110.262 108.800 0.007 0.000 3.209 138 G HA2 0.696 4.657 3.960 0.001 0.000 0.236 138 G HA3 0.696 4.657 3.960 0.001 0.000 0.236 138 G C -3.018 171.907 174.900 0.040 0.000 1.329 138 G CA -2.064 43.022 45.100 -0.023 0.000 1.015 138 G HN 0.028 nan 8.290 nan 0.000 0.571 139 P HA 0.152 nan 4.420 nan 0.000 0.270 139 P C 0.431 177.800 177.300 0.116 0.000 1.227 139 P CA -0.065 63.109 63.100 0.124 0.000 0.788 139 P CB 0.677 32.435 31.700 0.097 0.000 0.926 140 L N 0.394 121.718 121.223 0.168 0.000 2.629 140 L HA 0.014 4.355 4.340 0.001 0.000 0.230 140 L C 1.764 178.718 176.870 0.141 0.000 1.151 140 L CA 0.430 55.339 54.840 0.115 0.000 0.924 140 L CB -0.531 41.572 42.059 0.072 0.000 1.137 140 L HN 0.334 nan 8.230 nan 0.000 0.457 141 S N 0.356 116.178 115.700 0.202 0.000 2.387 141 S HA -0.174 4.297 4.470 0.001 0.000 0.230 141 S C 1.658 176.364 174.600 0.178 0.000 1.035 141 S CA 1.510 59.844 58.200 0.224 0.000 1.014 141 S CB -0.234 63.175 63.200 0.349 0.000 0.836 141 S HN 0.571 nan 8.310 nan 0.000 0.466 142 N N 1.086 119.856 118.700 0.116 0.000 2.207 142 N HA 0.022 4.762 4.740 0.001 0.000 0.182 142 N C 1.777 177.356 175.510 0.116 0.000 1.020 142 N CA 0.891 53.986 53.050 0.075 0.000 0.858 142 N CB -0.548 37.938 38.487 -0.001 0.000 0.991 142 N HN 0.252 nan 8.380 nan 0.000 0.427 143 V N 1.876 121.857 119.914 0.111 0.000 2.427 143 V HA -0.111 4.010 4.120 0.001 0.000 0.248 143 V C 2.489 178.640 176.094 0.095 0.000 1.051 143 V CA 1.596 63.975 62.300 0.132 0.000 1.048 143 V CB -0.863 31.061 31.823 0.167 0.000 0.666 143 V HN 0.260 nan 8.190 nan 0.000 0.456 144 A N -0.888 122.001 122.820 0.114 0.000 1.898 144 A HA -0.269 4.052 4.320 0.001 0.000 0.216 144 A C 1.964 179.608 177.584 0.099 0.000 1.181 144 A CA 1.774 53.870 52.037 0.099 0.000 0.620 144 A CB -0.876 18.190 19.000 0.110 0.000 0.819 144 A HN 0.740 nan 8.150 nan 0.000 0.442 145 W N 0.157 121.417 121.300 -0.066 0.000 2.358 145 W HA -0.244 4.417 4.660 0.002 0.000 0.303 145 W C 2.208 178.628 176.519 -0.164 0.000 1.208 145 W CA 1.939 59.231 57.345 -0.088 0.000 1.274 145 W CB -0.466 28.959 29.460 -0.057 0.000 1.138 145 W HN 0.356 nan 8.180 nan 0.000 0.515 146 C N 0.230 119.567 119.300 0.060 0.000 2.429 146 C HA -0.181 4.280 4.460 0.001 0.000 0.277 146 C C 2.670 177.427 174.990 -0.389 0.000 1.262 146 C CA 1.230 60.013 59.018 -0.392 0.000 1.733 146 C CB -1.446 25.422 27.740 -1.454 0.000 2.010 146 C HN 0.371 nan 8.230 nan 0.000 0.483 147 I N 1.089 121.537 120.570 -0.203 0.000 2.142 147 I HA -0.201 3.970 4.170 0.001 0.000 0.240 147 I C 2.184 178.256 176.117 -0.076 0.000 1.078 147 I CA 1.625 62.942 61.300 0.028 0.000 1.343 147 I CB -0.623 37.437 38.000 0.099 0.000 1.046 147 I HN 0.303 nan 8.210 nan 0.000 0.405 148 D N 0.749 121.056 120.400 -0.155 0.000 2.149 148 D HA -0.229 4.412 4.640 0.001 0.000 0.198 148 D C 2.076 178.169 176.300 -0.345 0.000 0.990 148 D CA 1.368 55.241 54.000 -0.211 0.000 0.839 148 D CB -0.156 40.514 40.800 -0.216 0.000 0.948 148 D HN 0.329 nan 8.370 nan 0.000 0.460 149 K N -0.875 119.181 120.400 -0.574 0.000 2.137 149 K HA -0.057 4.264 4.320 0.001 0.000 0.202 149 K C 1.135 177.301 176.600 -0.724 0.000 1.052 149 K CA 0.739 56.531 56.287 -0.825 0.000 0.961 149 K CB 0.148 31.790 32.500 -1.431 0.000 0.741 149 K HN 0.164 nan 8.250 nan 0.000 0.452 150 Y N -0.305 119.869 120.300 -0.210 0.000 2.500 150 Y HA 0.264 4.815 4.550 0.001 0.000 0.246 150 Y C 1.190 177.104 175.900 0.023 0.000 1.146 150 Y CA -0.251 57.813 58.100 -0.060 0.000 1.230 150 Y CB 0.980 39.450 38.460 0.016 0.000 1.214 150 Y HN 0.269 nan 8.280 nan 0.000 0.526 151 G N 1.666 110.547 108.800 0.135 0.000 2.632 151 G HA2 -0.475 3.485 3.960 0.001 0.000 0.322 151 G HA3 -0.475 3.485 3.960 0.001 0.000 0.322 151 G C 1.337 176.345 174.900 0.180 0.000 1.326 151 G CA 0.883 46.057 45.100 0.124 0.000 0.986 151 G HN 0.374 nan 8.290 nan 0.000 0.541 152 E N 1.061 121.328 120.200 0.110 0.000 2.187 152 E HA -0.214 4.137 4.350 0.001 0.000 0.199 152 E C 2.344 178.997 176.600 0.089 0.000 1.004 152 E CA 2.227 58.676 56.400 0.083 0.000 0.813 152 E CB -0.422 29.306 29.700 0.047 0.000 0.736 152 E HN 0.722 nan 8.360 nan 0.000 0.468 153 K N -0.722 119.754 120.400 0.126 0.000 2.211 153 K HA -0.143 4.178 4.320 0.001 0.000 0.204 153 K C 2.069 178.736 176.600 0.111 0.000 1.047 153 K CA 1.538 57.888 56.287 0.105 0.000 0.935 153 K CB -0.280 32.302 32.500 0.138 0.000 0.728 153 K HN 0.159 nan 8.250 nan 0.000 0.452 154 F N 1.490 121.460 119.950 0.033 0.000 2.222 154 F HA -0.124 4.404 4.527 0.001 0.000 0.285 154 F C 2.511 178.324 175.800 0.022 0.000 1.068 154 F CA 1.541 59.551 58.000 0.017 0.000 1.265 154 F CB -0.812 38.243 39.000 0.093 0.000 1.087 154 F HN -0.010 nan 8.300 nan 0.000 0.511 155 T N -1.281 113.239 114.554 -0.057 0.000 2.803 155 T HA -0.204 4.147 4.350 0.001 0.000 0.269 155 T C 2.140 176.733 174.700 -0.178 0.000 1.052 155 T CA 1.590 63.581 62.100 -0.182 0.000 1.136 155 T CB -1.311 67.568 68.868 0.019 0.000 0.864 155 T HN 0.406 nan 8.240 nan 0.000 0.467 156 S N 1.230 116.868 115.700 -0.103 0.000 2.447 156 S HA 0.045 4.516 4.470 0.001 0.000 0.233 156 S C 1.819 176.350 174.600 -0.115 0.000 1.006 156 S CA 0.237 58.389 58.200 -0.080 0.000 0.957 156 S CB -0.281 62.897 63.200 -0.037 0.000 0.773 156 S HN 0.337 nan 8.310 nan 0.000 0.507 157 K N 1.206 121.498 120.400 -0.181 0.000 2.404 157 K HA 0.340 4.661 4.320 0.001 0.000 0.194 157 K C -0.194 176.271 176.600 -0.224 0.000 1.023 157 K CA 0.011 56.192 56.287 -0.176 0.000 1.094 157 K CB 0.259 32.664 32.500 -0.159 0.000 0.841 157 K HN 0.308 nan 8.250 nan 0.000 0.523 158 V N 2.108 121.847 119.914 -0.291 0.000 2.406 158 V HA 0.041 4.162 4.120 0.001 0.000 0.272 158 V C 1.569 177.583 176.094 -0.134 0.000 1.043 158 V CA -0.195 61.952 62.300 -0.255 0.000 0.915 158 V CB 1.530 33.149 31.823 -0.340 0.000 0.988 158 V HN 0.139 nan 8.190 nan 0.000 0.466 159 E N 4.506 124.652 120.200 -0.091 0.000 2.031 159 E HA -0.125 4.226 4.350 0.001 0.000 0.193 159 E C 0.614 177.190 176.600 -0.039 0.000 0.994 159 E CA 1.785 58.152 56.400 -0.055 0.000 0.800 159 E CB 0.271 29.948 29.700 -0.037 0.000 0.752 159 E HN 0.904 nan 8.360 nan 0.000 0.447 160 E N -2.731 117.455 120.200 -0.024 0.000 2.392 160 E HA 0.272 4.623 4.350 0.001 0.000 0.281 160 E C -1.525 175.092 176.600 0.028 0.000 1.088 160 E CA -0.737 55.669 56.400 0.009 0.000 0.850 160 E CB 0.269 29.990 29.700 0.036 0.000 1.267 160 E HN 0.015 nan 8.360 nan 0.000 0.438 161 C N 2.085 121.412 119.300 0.044 0.000 2.251 161 C HA 0.475 4.936 4.460 0.001 0.000 0.323 161 C C -0.103 174.937 174.990 0.084 0.000 1.241 161 C CA -0.512 58.536 59.018 0.051 0.000 1.601 161 C CB 0.204 27.959 27.740 0.025 0.000 2.251 161 C HN 0.448 nan 8.230 nan 0.000 0.488 162 V N 6.167 126.149 119.914 0.113 0.000 2.348 162 V HA 0.343 4.463 4.120 0.001 0.000 0.270 162 V C 0.136 176.317 176.094 0.145 0.000 1.037 162 V CA 0.110 62.508 62.300 0.162 0.000 0.872 162 V CB 0.415 32.371 31.823 0.221 0.000 1.002 162 V HN 0.701 nan 8.190 nan 0.000 0.464 163 I N 5.774 126.445 120.570 0.168 0.000 2.377 163 I HA 0.423 4.594 4.170 0.001 0.000 0.293 163 I C 0.053 176.314 176.117 0.240 0.000 0.987 163 I CA -0.345 61.051 61.300 0.161 0.000 1.185 163 I CB 1.619 39.688 38.000 0.116 0.000 1.341 163 I HN 0.449 nan 8.210 nan 0.000 0.455 164 M N 6.279 125.996 119.600 0.194 0.000 2.061 164 M HA 0.676 5.157 4.480 0.001 0.000 0.346 164 M C -0.395 176.027 176.300 0.203 0.000 1.112 164 M CA -0.119 55.311 55.300 0.217 0.000 1.021 164 M CB 0.062 32.753 32.600 0.152 0.000 1.530 164 M HN 0.791 nan 8.290 nan 0.000 0.437 165 G N 2.362 111.300 108.800 0.230 0.000 2.361 165 G HA2 0.524 4.485 3.960 0.001 0.000 0.299 165 G HA3 0.524 4.485 3.960 0.001 0.000 0.299 165 G C -0.618 174.394 174.900 0.187 0.000 1.544 165 G CA 0.344 45.578 45.100 0.223 0.000 0.860 165 G HN 1.296 nan 8.290 nan 0.000 0.610 166 G N -1.024 107.849 108.800 0.123 0.000 2.828 166 G HA2 0.522 4.483 3.960 0.001 0.000 0.463 166 G HA3 0.522 4.483 3.960 0.001 0.000 0.463 166 G C 0.013 174.906 174.900 -0.011 0.000 1.394 166 G CA 0.689 45.796 45.100 0.011 0.000 0.862 166 G HN 2.687 nan 8.290 nan 0.000 0.540 167 A N -1.143 121.638 122.820 -0.065 0.000 2.509 167 A HA 0.772 5.093 4.320 0.001 0.000 0.282 167 A C 0.498 178.027 177.584 -0.093 0.000 1.054 167 A CA 0.561 52.563 52.037 -0.059 0.000 0.820 167 A CB 1.301 20.268 19.000 -0.055 0.000 1.333 167 A HN 1.864 nan 8.150 nan 0.000 0.409 168 V N 1.130 120.987 119.914 -0.096 0.000 2.403 168 V HA 0.075 4.196 4.120 0.001 0.000 0.239 168 V C 0.932 176.973 176.094 -0.089 0.000 1.041 168 V CA 1.492 63.724 62.300 -0.113 0.000 1.051 168 V CB -0.131 31.617 31.823 -0.125 0.000 0.704 168 V HN 0.752 nan 8.190 nan 0.000 0.472 169 D N 0.506 120.863 120.400 -0.071 0.000 2.501 169 D HA 0.314 4.955 4.640 0.001 0.000 0.226 169 D C -0.063 176.213 176.300 -0.040 0.000 1.198 169 D CA 0.509 54.476 54.000 -0.056 0.000 0.830 169 D CB 1.234 42.002 40.800 -0.053 0.000 1.014 169 D HN 0.438 nan 8.370 nan 0.000 0.496 170 V N -2.595 117.296 119.914 -0.038 0.000 3.181 170 V HA 0.599 4.720 4.120 0.001 0.000 0.308 170 V C -0.085 175.999 176.094 -0.016 0.000 1.214 170 V CA -1.411 60.877 62.300 -0.019 0.000 1.053 170 V CB 2.293 34.106 31.823 -0.016 0.000 1.069 170 V HN -0.251 nan 8.190 nan 0.000 0.441 171 R N 0.745 121.255 120.500 0.016 0.000 2.694 171 R HA 0.577 4.918 4.340 0.001 0.000 0.268 171 R C 0.707 177.014 176.300 0.011 0.000 1.061 171 R CA 1.187 57.307 56.100 0.034 0.000 1.133 171 R CB 0.611 30.995 30.300 0.140 0.000 1.020 171 R HN 1.272 nan 8.270 nan 0.000 0.475 172 G N 0.704 109.457 108.800 -0.078 0.000 2.504 172 G HA2 0.052 4.013 3.960 0.001 0.000 0.257 172 G HA3 0.052 4.013 3.960 0.001 0.000 0.257 172 G C -0.296 174.584 174.900 -0.034 0.000 1.451 172 G CA -0.020 45.006 45.100 -0.122 0.000 1.059 172 G HN 0.817 nan 8.290 nan 0.000 0.550 173 N N -2.180 116.466 118.700 -0.092 0.000 2.167 173 N HA 0.061 4.802 4.740 0.001 0.000 0.234 173 N C -0.581 174.933 175.510 0.005 0.000 1.312 173 N CA -0.217 52.958 53.050 0.208 0.000 0.861 173 N CB 0.712 39.416 38.487 0.361 0.000 1.217 173 N HN 0.167 nan 8.380 nan 0.000 0.504 174 V N 1.869 121.391 119.914 -0.654 0.000 2.284 174 V HA 0.392 4.512 4.120 0.001 0.000 0.260 174 V C -0.943 174.679 176.094 -0.786 0.000 1.084 174 V CA -0.360 61.330 62.300 -1.017 0.000 0.894 174 V CB -0.988 29.854 31.823 -1.635 0.000 1.119 174 V HN 0.057 nan 8.190 nan 0.000 0.484 175 F N 5.712 125.590 119.950 -0.120 0.000 2.308 175 F HA 0.667 5.195 4.527 0.002 0.000 0.370 175 F C 0.075 175.877 175.800 0.004 0.000 1.100 175 F CA -0.332 57.640 58.000 -0.048 0.000 1.108 175 F CB 0.861 39.884 39.000 0.037 0.000 1.293 175 F HN 0.226 nan 8.300 nan 0.000 0.478 176 L N 3.662 124.904 121.223 0.032 0.000 2.303 176 L HA 0.516 4.857 4.340 0.001 0.000 0.256 176 L C -1.696 175.201 176.870 0.044 0.000 1.034 176 L CA -2.069 52.808 54.840 0.062 0.000 0.832 176 L CB 1.911 43.978 42.059 0.013 0.000 1.403 176 L HN 0.136 nan 8.230 nan 0.000 0.419 177 P HA -0.125 nan 4.420 nan 0.000 0.218 177 P C 1.101 178.413 177.300 0.020 0.000 1.149 177 P CA 1.041 64.166 63.100 0.043 0.000 0.817 177 P CB 0.197 31.924 31.700 0.044 0.000 0.785 178 S N -2.412 113.295 115.700 0.013 0.000 2.605 178 S HA 0.096 4.567 4.470 0.001 0.000 0.217 178 S C 0.735 175.316 174.600 -0.033 0.000 0.958 178 S CA 0.046 58.248 58.200 0.003 0.000 0.919 178 S CB -1.163 62.053 63.200 0.027 0.000 0.780 178 S HN 0.223 nan 8.310 nan 0.000 0.507 179 T N -0.645 113.859 114.554 -0.083 0.000 2.916 179 T HA 0.546 4.897 4.350 0.001 0.000 0.292 179 T C -0.524 174.078 174.700 -0.163 0.000 1.055 179 T CA -0.476 61.525 62.100 -0.165 0.000 1.009 179 T CB 1.790 70.446 68.868 -0.353 0.000 1.118 179 T HN 0.085 nan 8.240 nan 0.000 0.497 180 D N -0.755 119.531 120.400 -0.190 0.000 2.358 180 D HA 0.282 4.923 4.640 0.001 0.000 0.224 180 D C 1.565 177.700 176.300 -0.276 0.000 1.123 180 D CA 0.092 54.000 54.000 -0.154 0.000 0.833 180 D CB -0.619 40.120 40.800 -0.103 0.000 0.946 180 D HN 1.231 nan 8.370 nan 0.000 0.505 181 G N 0.529 108.983 108.800 -0.576 0.000 2.168 181 G HA2 -0.371 3.589 3.960 0.001 0.000 0.257 181 G HA3 -0.371 3.589 3.960 0.001 0.000 0.257 181 G C 1.100 175.605 174.900 -0.658 0.000 0.997 181 G CA 1.101 45.506 45.100 -1.158 0.000 0.708 181 G HN 0.591 nan 8.290 nan 0.000 0.520 182 T N -3.040 111.274 114.554 -0.399 0.000 3.067 182 T HA 0.624 4.975 4.350 0.001 0.000 0.257 182 T C 1.324 175.876 174.700 -0.248 0.000 1.105 182 T CA 1.417 63.367 62.100 -0.250 0.000 1.104 182 T CB 0.432 69.199 68.868 -0.169 0.000 0.925 182 T HN 1.565 nan 8.240 nan 0.000 0.498 183 A N 1.231 123.853 122.820 -0.330 0.000 2.279 183 A HA 0.616 4.937 4.320 0.001 0.000 0.303 183 A C 0.153 177.551 177.584 -0.309 0.000 1.108 183 A CA -0.720 51.155 52.037 -0.270 0.000 0.830 183 A CB 0.731 19.587 19.000 -0.240 0.000 1.106 183 A HN 0.307 nan 8.150 nan 0.000 0.493 184 E N 0.810 120.918 120.200 -0.154 0.000 2.214 184 E HA 0.155 4.506 4.350 0.001 0.000 0.274 184 E C 0.017 176.629 176.600 0.020 0.000 0.977 184 E CA -0.660 55.695 56.400 -0.075 0.000 0.827 184 E CB 0.776 30.488 29.700 0.020 0.000 1.130 184 E HN 0.724 nan 8.360 nan 0.000 0.394 185 W N 3.041 124.445 121.300 0.173 0.000 2.318 185 W HA -0.222 4.439 4.660 0.002 0.000 0.313 185 W C 1.893 178.710 176.519 0.497 0.000 1.221 185 W CA 1.070 58.659 57.345 0.406 0.000 1.266 185 W CB -0.137 29.666 29.460 0.571 0.000 1.150 185 W HN 0.555 nan 8.180 nan 0.000 0.496 186 N N -0.031 119.045 118.700 0.627 0.000 2.149 186 N HA -0.169 4.572 4.740 0.001 0.000 0.188 186 N C 1.479 177.231 175.510 0.403 0.000 1.019 186 N CA 1.627 54.985 53.050 0.514 0.000 0.857 186 N CB -0.606 38.069 38.487 0.313 0.000 0.997 186 N HN 0.069 nan 8.380 nan 0.000 0.426 187 I N -0.104 120.663 120.570 0.328 0.000 2.286 187 I HA -0.207 3.964 4.170 0.001 0.000 0.245 187 I C 2.112 178.371 176.117 0.237 0.000 1.104 187 I CA 0.723 62.187 61.300 0.273 0.000 1.397 187 I CB -1.446 36.681 38.000 0.212 0.000 1.072 187 I HN 0.095 nan 8.210 nan 0.000 0.417 188 Y N 0.373 120.721 120.300 0.080 0.000 2.256 188 Y HA -0.291 4.260 4.550 0.001 0.000 0.288 188 Y C 2.588 178.513 175.900 0.042 0.000 1.155 188 Y CA 1.387 59.473 58.100 -0.023 0.000 1.203 188 Y CB -0.550 37.772 38.460 -0.229 0.000 0.980 188 Y HN 0.177 nan 8.280 nan 0.000 0.530 189 W N 1.254 122.505 121.300 -0.082 0.000 2.342 189 W HA -0.163 4.498 4.660 0.001 0.000 0.297 189 W C 0.225 176.607 176.519 -0.229 0.000 1.213 189 W CA 2.192 59.362 57.345 -0.292 0.000 1.251 189 W CB 0.118 29.319 29.460 -0.432 0.000 1.136 189 W HN 0.108 nan 8.180 nan 0.000 0.526 190 D N -2.785 117.684 120.400 0.114 0.000 2.584 190 D HA 0.141 4.781 4.640 0.001 0.000 0.238 190 D C -2.125 174.217 176.300 0.071 0.000 1.302 190 D CA -1.466 52.550 54.000 0.027 0.000 0.884 190 D CB 0.732 41.662 40.800 0.217 0.000 1.456 190 D HN -0.191 nan 8.370 nan 0.000 0.528 191 P HA -0.090 nan 4.420 nan 0.000 0.215 191 P C 1.304 178.644 177.300 0.066 0.000 1.153 191 P CA 1.582 64.706 63.100 0.041 0.000 0.853 191 P CB 0.353 32.040 31.700 -0.021 0.000 0.788 192 A N -0.495 122.342 122.820 0.027 0.000 1.892 192 A HA -0.229 4.092 4.320 0.001 0.000 0.218 192 A C 2.372 180.002 177.584 0.076 0.000 1.188 192 A CA 2.531 54.592 52.037 0.040 0.000 0.631 192 A CB -1.654 17.350 19.000 0.008 0.000 0.822 192 A HN 0.143 nan 8.150 nan 0.000 0.447 193 S N -0.215 115.539 115.700 0.091 0.000 2.368 193 S HA -0.021 4.450 4.470 0.001 0.000 0.225 193 S C 2.307 176.984 174.600 0.128 0.000 1.030 193 S CA 1.168 59.436 58.200 0.113 0.000 0.999 193 S CB -0.518 62.770 63.200 0.146 0.000 0.844 193 S HN 0.824 nan 8.310 nan 0.000 0.459 194 A N 1.810 124.732 122.820 0.169 0.000 1.908 194 A HA -0.171 4.150 4.320 0.001 0.000 0.218 194 A C 2.029 179.800 177.584 0.313 0.000 1.181 194 A CA 1.903 54.091 52.037 0.251 0.000 0.627 194 A CB -0.556 18.651 19.000 0.346 0.000 0.818 194 A HN 0.484 nan 8.150 nan 0.000 0.445 195 K N -0.908 119.632 120.400 0.233 0.000 2.032 195 K HA -0.159 4.161 4.320 0.001 0.000 0.209 195 K C 2.062 178.779 176.600 0.194 0.000 1.048 195 K CA 1.968 58.390 56.287 0.225 0.000 0.927 195 K CB -0.442 32.144 32.500 0.142 0.000 0.712 195 K HN 0.429 nan 8.250 nan 0.000 0.441 196 T N 0.804 115.434 114.554 0.127 0.000 2.665 196 T HA -0.145 4.205 4.350 0.001 0.000 0.268 196 T C 1.866 176.610 174.700 0.072 0.000 1.035 196 T CA 1.668 63.819 62.100 0.085 0.000 1.151 196 T CB -0.202 68.703 68.868 0.062 0.000 0.862 196 T HN 0.031 nan 8.240 nan 0.000 0.438 197 V N 0.421 120.364 119.914 0.048 0.000 2.270 197 V HA -0.089 4.032 4.120 0.001 0.000 0.245 197 V C 2.070 178.126 176.094 -0.064 0.000 1.043 197 V CA 1.660 63.931 62.300 -0.049 0.000 1.014 197 V CB -0.777 30.930 31.823 -0.195 0.000 0.645 197 V HN 0.450 nan 8.190 nan 0.000 0.447 198 F N 1.080 121.090 119.950 0.100 0.000 2.293 198 F HA 0.003 4.530 4.527 0.001 0.000 0.300 198 F C 2.235 178.083 175.800 0.080 0.000 1.086 198 F CA 1.175 59.242 58.000 0.112 0.000 1.375 198 F CB -0.429 38.657 39.000 0.144 0.000 1.045 198 F HN 0.268 nan 8.300 nan 0.000 0.516 199 G N -1.740 107.182 108.800 0.203 0.000 3.042 199 G HA2 -0.073 3.888 3.960 0.001 0.000 0.212 199 G HA3 -0.073 3.888 3.960 0.001 0.000 0.212 199 G C -0.042 174.758 174.900 -0.166 0.000 1.166 199 G CA -0.122 44.924 45.100 -0.090 0.000 0.767 199 G HN 0.296 nan 8.290 nan 0.000 0.546 200 C N 3.648 122.920 119.300 -0.047 0.000 2.619 200 C HA 0.445 4.906 4.460 0.001 0.000 0.389 200 C C -1.478 173.482 174.990 -0.050 0.000 1.314 200 C CA -2.346 56.651 59.018 -0.034 0.000 1.678 200 C CB 0.332 28.084 27.740 0.020 0.000 2.398 200 C HN 0.269 nan 8.230 nan 0.000 0.582 201 P HA 0.301 nan 4.420 nan 0.000 0.274 201 P C 0.574 177.869 177.300 -0.009 0.000 1.237 201 P CA 1.091 64.161 63.100 -0.050 0.000 0.793 201 P CB 0.747 32.412 31.700 -0.059 0.000 0.977 202 G N 0.087 108.892 108.800 0.007 0.000 2.153 202 G HA2 -0.224 3.736 3.960 0.001 0.000 0.252 202 G HA3 -0.224 3.736 3.960 0.001 0.000 0.252 202 G C -0.429 174.478 174.900 0.012 0.000 0.994 202 G CA 0.296 45.403 45.100 0.012 0.000 0.698 202 G HN 0.645 nan 8.290 nan 0.000 0.521 203 L N 0.394 121.632 121.223 0.025 0.000 2.372 203 L HA 0.697 5.037 4.340 0.001 0.000 0.273 203 L C 0.354 177.261 176.870 0.061 0.000 0.989 203 L CA -1.207 53.647 54.840 0.023 0.000 0.841 203 L CB 1.287 43.363 42.059 0.029 0.000 1.225 203 L HN 0.240 nan 8.230 nan 0.000 0.414 204 R N 4.676 125.211 120.500 0.058 0.000 2.347 204 R HA 0.448 4.788 4.340 0.001 0.000 0.304 204 R C -0.798 175.576 176.300 0.124 0.000 1.072 204 R CA -0.200 55.969 56.100 0.116 0.000 0.980 204 R CB 0.435 30.754 30.300 0.033 0.000 0.986 204 R HN 0.687 nan 8.270 nan 0.000 0.448 205 R N 4.737 125.374 120.500 0.229 0.000 2.480 205 R HA 0.420 4.761 4.340 0.001 0.000 0.306 205 R C -0.769 175.696 176.300 0.276 0.000 0.958 205 R CA -0.882 55.330 56.100 0.186 0.000 0.861 205 R CB 1.643 32.026 30.300 0.138 0.000 1.171 205 R HN 0.442 nan 8.270 nan 0.000 0.445 206 I N 3.751 124.423 120.570 0.170 0.000 2.354 206 I HA 0.340 4.511 4.170 0.001 0.000 0.292 206 I C -0.015 176.151 176.117 0.082 0.000 0.989 206 I CA -0.537 60.815 61.300 0.087 0.000 1.188 206 I CB 1.553 39.519 38.000 -0.057 0.000 1.342 206 I HN 0.651 nan 8.210 nan 0.000 0.457 207 M N 6.723 126.327 119.600 0.007 0.000 2.125 207 M HA 0.426 4.906 4.480 0.001 0.000 0.321 207 M C -1.691 174.520 176.300 -0.148 0.000 0.983 207 M CA -0.495 54.850 55.300 0.074 0.000 0.934 207 M CB 1.035 33.755 32.600 0.200 0.000 1.542 207 M HN 0.317 nan 8.290 nan 0.000 0.424 208 F N 3.849 123.816 119.950 0.028 0.000 2.384 208 F HA 0.275 4.802 4.527 0.001 0.000 0.359 208 F C 0.815 176.650 175.800 0.058 0.000 1.143 208 F CA -0.180 57.827 58.000 0.012 0.000 1.216 208 F CB 0.528 39.529 39.000 0.003 0.000 1.512 208 F HN 0.568 nan 8.300 nan 0.000 0.573 209 S N 1.676 117.418 115.700 0.070 0.000 2.681 209 S HA 0.363 4.834 4.470 0.001 0.000 0.270 209 S C 1.240 175.887 174.600 0.077 0.000 1.209 209 S CA -0.851 57.389 58.200 0.067 0.000 0.988 209 S CB 0.917 64.107 63.200 -0.017 0.000 1.006 209 S HN 0.560 nan 8.310 nan 0.000 0.558 210 L N 0.322 121.582 121.223 0.061 0.000 2.353 210 L HA -0.124 4.217 4.340 0.001 0.000 0.220 210 L C 1.631 178.492 176.870 -0.014 0.000 1.133 210 L CA 1.091 55.958 54.840 0.045 0.000 0.798 210 L CB -1.060 41.016 42.059 0.028 0.000 0.922 210 L HN 0.675 nan 8.230 nan 0.000 0.445 211 D N -0.261 120.127 120.400 -0.020 0.000 2.149 211 D HA -0.182 4.459 4.640 0.001 0.000 0.198 211 D C 2.299 178.581 176.300 -0.030 0.000 0.990 211 D CA 1.761 55.739 54.000 -0.036 0.000 0.839 211 D CB 0.034 40.801 40.800 -0.055 0.000 0.948 211 D HN 0.400 nan 8.370 nan 0.000 0.460 212 S N -0.940 114.751 115.700 -0.015 0.000 2.460 212 S HA -0.086 4.385 4.470 0.001 0.000 0.226 212 S C 2.118 176.748 174.600 0.051 0.000 1.057 212 S CA 0.982 59.193 58.200 0.017 0.000 0.948 212 S CB -0.828 62.371 63.200 -0.002 0.000 0.822 212 S HN 0.332 nan 8.310 nan 0.000 0.512 213 T N 1.210 115.807 114.554 0.072 0.000 2.788 213 T HA -0.072 4.279 4.350 0.001 0.000 0.268 213 T C 1.634 176.246 174.700 -0.146 0.000 1.044 213 T CA 1.486 63.591 62.100 0.009 0.000 1.139 213 T CB -0.856 68.095 68.868 0.139 0.000 0.867 213 T HN 0.265 nan 8.240 nan 0.000 0.454 214 N N 1.897 120.465 118.700 -0.220 0.000 2.272 214 N HA -0.067 4.674 4.740 0.001 0.000 0.185 214 N C 1.951 177.456 175.510 -0.007 0.000 1.014 214 N CA 1.751 54.608 53.050 -0.322 0.000 0.870 214 N CB -0.667 37.695 38.487 -0.207 0.000 0.975 214 N HN 0.839 nan 8.380 nan 0.000 0.433 215 T N -2.876 111.684 114.554 0.009 0.000 3.129 215 T HA 0.170 4.521 4.350 0.001 0.000 0.251 215 T C 0.443 175.178 174.700 0.058 0.000 1.117 215 T CA -0.047 62.080 62.100 0.045 0.000 1.034 215 T CB -0.152 68.738 68.868 0.036 0.000 0.968 215 T HN -0.140 nan 8.240 nan 0.000 0.526 216 V N 2.864 122.816 119.914 0.063 0.000 2.462 216 V HA 0.385 4.506 4.120 0.001 0.000 0.257 216 V C -2.591 173.505 176.094 0.003 0.000 0.944 216 V CA -2.043 60.285 62.300 0.046 0.000 0.903 216 V CB 0.679 32.524 31.823 0.036 0.000 1.128 216 V HN 0.276 nan 8.190 nan 0.000 0.486 217 P HA 0.228 nan 4.420 nan 0.000 0.274 217 P C -0.059 177.005 177.300 -0.393 0.000 1.231 217 P CA -0.055 62.855 63.100 -0.316 0.000 0.790 217 P CB 1.984 33.478 31.700 -0.343 0.000 0.951 218 V N 3.882 123.421 119.914 -0.625 0.000 2.403 218 V HA 0.041 4.162 4.120 0.001 0.000 0.265 218 V C 1.339 177.240 176.094 -0.323 0.000 1.034 218 V CA 0.199 62.117 62.300 -0.638 0.000 1.036 218 V CB -0.933 30.361 31.823 -0.881 0.000 1.032 218 V HN 0.573 nan 8.190 nan 0.000 0.478 219 R N 3.849 124.274 120.500 -0.125 0.000 2.407 219 R HA 0.379 4.719 4.340 0.001 0.000 0.303 219 R C 0.865 177.209 176.300 0.074 0.000 0.981 219 R CA -0.339 55.745 56.100 -0.028 0.000 0.905 219 R CB 1.494 31.796 30.300 0.005 0.000 1.099 219 R HN 0.541 nan 8.270 nan 0.000 0.459 220 S N 4.059 119.779 115.700 0.033 0.000 2.359 220 S HA -0.091 4.380 4.470 0.001 0.000 0.223 220 S C -1.240 173.406 174.600 0.078 0.000 1.039 220 S CA 1.618 59.851 58.200 0.054 0.000 1.042 220 S CB -0.751 62.461 63.200 0.020 0.000 0.915 220 S HN 0.662 nan 8.310 nan 0.000 0.439 221 P HA -0.138 nan 4.420 nan 0.000 0.216 221 P C 1.249 178.586 177.300 0.062 0.000 1.153 221 P CA 1.054 64.185 63.100 0.052 0.000 0.858 221 P CB -0.073 31.657 31.700 0.049 0.000 0.789 222 Y N 0.244 120.554 120.300 0.018 0.000 2.145 222 Y HA -0.186 4.365 4.550 0.001 0.000 0.286 222 Y C 2.063 178.003 175.900 0.067 0.000 1.145 222 Y CA 1.326 59.434 58.100 0.013 0.000 1.148 222 Y CB -1.049 37.453 38.460 0.070 0.000 0.981 222 Y HN -0.306 nan 8.280 nan 0.000 0.507 223 V N 0.920 120.949 119.914 0.192 0.000 2.469 223 V HA -0.345 3.776 4.120 0.001 0.000 0.251 223 V C 2.139 178.319 176.094 0.144 0.000 1.064 223 V CA 2.319 64.798 62.300 0.298 0.000 1.066 223 V CB -0.708 31.333 31.823 0.364 0.000 0.667 223 V HN 0.503 nan 8.190 nan 0.000 0.461 224 Q N -0.675 119.141 119.800 0.028 0.000 2.364 224 Q HA -0.100 4.241 4.340 0.001 0.000 0.207 224 Q C 2.365 178.306 176.000 -0.097 0.000 0.970 224 Q CA 0.732 56.533 55.803 -0.003 0.000 0.888 224 Q CB -0.131 28.606 28.738 -0.002 0.000 0.951 224 Q HN 0.600 nan 8.270 nan 0.000 0.469 225 R N -0.372 119.965 120.500 -0.272 0.000 2.189 225 R HA -0.088 4.253 4.340 0.001 0.000 0.223 225 R C 1.511 177.538 176.300 -0.455 0.000 1.092 225 R CA 0.834 56.697 56.100 -0.395 0.000 0.989 225 R CB -0.118 29.837 30.300 -0.575 0.000 0.876 225 R HN 0.271 nan 8.270 nan 0.000 0.457 226 F N -0.028 119.777 119.950 -0.242 0.000 2.365 226 F HA -0.018 4.510 4.527 0.001 0.000 0.300 226 F C 2.441 178.182 175.800 -0.098 0.000 1.090 226 F CA 0.961 58.849 58.000 -0.187 0.000 1.408 226 F CB -0.302 38.586 39.000 -0.186 0.000 1.060 226 F HN 0.120 nan 8.300 nan 0.000 0.534 227 G N -0.299 108.527 108.800 0.042 0.000 2.509 227 G HA2 -0.174 3.787 3.960 0.001 0.000 0.218 227 G HA3 -0.174 3.787 3.960 0.001 0.000 0.218 227 G C 1.337 176.240 174.900 0.005 0.000 1.124 227 G CA 0.370 45.487 45.100 0.029 0.000 0.776 227 G HN 0.373 nan 8.290 nan 0.000 0.547 228 E N -0.268 119.911 120.200 -0.036 0.000 2.502 228 E HA 0.042 4.393 4.350 0.001 0.000 0.194 228 E C 1.105 177.719 176.600 0.023 0.000 1.062 228 E CA 0.243 56.625 56.400 -0.030 0.000 0.867 228 E CB 0.204 29.856 29.700 -0.081 0.000 0.888 228 E HN 0.493 nan 8.360 nan 0.000 0.510 229 Q N -0.081 119.757 119.800 0.064 0.000 2.129 229 Q HA 0.058 4.399 4.340 0.001 0.000 0.274 229 Q C 0.765 176.915 176.000 0.250 0.000 0.854 229 Q CA 0.013 55.945 55.803 0.215 0.000 1.123 229 Q CB 0.892 29.707 28.738 0.127 0.000 1.226 229 Q HN 0.173 nan 8.270 nan 0.000 0.454 230 T N -2.680 111.947 114.554 0.122 0.000 3.098 230 T HA -0.144 4.207 4.350 0.001 0.000 0.266 230 T C 1.162 175.878 174.700 0.026 0.000 1.145 230 T CA 1.275 63.420 62.100 0.074 0.000 1.092 230 T CB -0.440 68.448 68.868 0.032 0.000 0.908 230 T HN 0.498 nan 8.240 nan 0.000 0.526 231 N N -0.149 118.540 118.700 -0.019 0.000 2.494 231 N HA 0.052 4.793 4.740 0.001 0.000 0.182 231 N C -0.567 174.734 175.510 -0.348 0.000 1.076 231 N CA 0.015 52.932 53.050 -0.222 0.000 0.908 231 N CB -0.196 38.076 38.487 -0.357 0.000 0.967 231 N HN 0.371 nan 8.380 nan 0.000 0.449 232 F N 0.919 120.857 119.950 -0.021 0.000 2.426 232 F HA 0.375 4.902 4.527 0.001 0.000 0.348 232 F C 1.265 177.048 175.800 -0.029 0.000 1.124 232 F CA -1.057 56.928 58.000 -0.024 0.000 1.008 232 F CB 1.533 40.522 39.000 -0.018 0.000 1.139 232 F HN -0.206 nan 8.300 nan 0.000 0.452 233 L N 2.734 124.027 121.223 0.115 0.000 2.043 233 L HA -0.263 4.078 4.340 0.001 0.000 0.212 233 L C 2.142 179.025 176.870 0.022 0.000 1.075 233 L CA 1.444 56.308 54.840 0.040 0.000 0.752 233 L CB -0.476 41.589 42.059 0.010 0.000 0.891 233 L HN 0.687 nan 8.230 nan 0.000 0.432 234 L N -1.195 120.053 121.223 0.042 0.000 2.141 234 L HA -0.160 4.181 4.340 0.001 0.000 0.209 234 L C 2.643 179.464 176.870 -0.082 0.000 1.094 234 L CA 0.865 55.684 54.840 -0.036 0.000 0.763 234 L CB -0.436 41.602 42.059 -0.036 0.000 0.908 234 L HN 0.216 nan 8.230 nan 0.000 0.437 235 S N 0.031 115.749 115.700 0.030 0.000 2.387 235 S HA -0.045 4.426 4.470 0.001 0.000 0.226 235 S C 1.962 176.543 174.600 -0.032 0.000 1.026 235 S CA 0.899 59.151 58.200 0.087 0.000 0.972 235 S CB -0.074 63.278 63.200 0.253 0.000 0.814 235 S HN 0.276 nan 8.310 nan 0.000 0.477 236 I N 1.037 121.606 120.570 -0.002 0.000 2.179 236 I HA -0.177 3.994 4.170 0.001 0.000 0.242 236 I C 2.300 178.355 176.117 -0.104 0.000 1.088 236 I CA 0.791 62.073 61.300 -0.030 0.000 1.357 236 I CB -0.306 37.686 38.000 -0.013 0.000 1.051 236 I HN 0.250 nan 8.210 nan 0.000 0.409 237 L N 0.612 121.759 121.223 -0.127 0.000 1.961 237 L HA -0.167 4.173 4.340 0.001 0.000 0.210 237 L C 2.442 179.156 176.870 -0.259 0.000 1.072 237 L CA 1.917 56.659 54.840 -0.163 0.000 0.749 237 L CB -0.644 41.325 42.059 -0.149 0.000 0.889 237 L HN -0.033 nan 8.230 nan 0.000 0.432 238 V N 0.372 120.036 119.914 -0.417 0.000 2.287 238 V HA -0.239 3.882 4.120 0.001 0.000 0.248 238 V C 2.651 178.265 176.094 -0.800 0.000 1.053 238 V CA 1.884 63.756 62.300 -0.713 0.000 1.027 238 V CB -1.791 29.400 31.823 -1.054 0.000 0.646 238 V HN 0.668 nan 8.190 nan 0.000 0.447 239 G N -0.459 107.839 108.800 -0.837 0.000 2.469 239 G HA2 -0.283 3.678 3.960 0.001 0.000 0.219 239 G HA3 -0.283 3.678 3.960 0.001 0.000 0.219 239 G C 1.689 176.518 174.900 -0.118 0.000 1.150 239 G CA 1.712 46.576 45.100 -0.394 0.000 0.763 239 G HN 0.481 nan 8.290 nan 0.000 0.561 240 T N 1.179 115.664 114.554 -0.115 0.000 2.746 240 T HA -0.063 4.288 4.350 0.001 0.000 0.267 240 T C 2.542 177.242 174.700 -0.000 0.000 1.039 240 T CA 1.391 63.467 62.100 -0.039 0.000 1.142 240 T CB -0.195 68.643 68.868 -0.050 0.000 0.866 240 T HN 0.209 nan 8.240 nan 0.000 0.444 241 M N -0.684 118.903 119.600 -0.022 0.000 2.132 241 M HA -0.057 4.424 4.480 0.001 0.000 0.263 241 M C 1.928 178.361 176.300 0.222 0.000 1.065 241 M CA 1.481 56.826 55.300 0.075 0.000 1.122 241 M CB -0.351 32.285 32.600 0.060 0.000 1.365 241 M HN 0.297 nan 8.290 nan 0.000 0.411 242 W N 0.381 121.633 121.300 -0.081 0.000 2.825 242 W HA 0.104 4.765 4.660 0.001 0.000 0.243 242 W C 1.510 178.018 176.519 -0.018 0.000 1.293 242 W CA 0.496 57.818 57.345 -0.038 0.000 1.403 242 W CB -0.544 28.903 29.460 -0.021 0.000 1.134 242 W HN 0.117 nan 8.180 nan 0.000 0.666 243 A N -0.059 122.861 122.820 0.167 0.000 3.012 243 A HA 0.510 4.831 4.320 0.001 0.000 0.295 243 A C 0.154 177.773 177.584 0.057 0.000 1.338 243 A CA 0.056 52.147 52.037 0.091 0.000 0.981 243 A CB -0.613 18.431 19.000 0.074 0.000 1.091 243 A HN 0.032 nan 8.150 nan 0.000 0.602 244 M N -0.357 119.275 119.600 0.054 0.000 2.531 244 M HA 0.289 4.770 4.480 0.001 0.000 0.286 244 M C 0.129 176.442 176.300 0.020 0.000 1.232 244 M CA -0.816 54.510 55.300 0.042 0.000 0.877 244 M CB 2.069 34.705 32.600 0.059 0.000 1.726 244 M HN 0.489 nan 8.290 nan 0.000 0.463 259 A N 1.635 124.157 122.820 -0.497 0.000 2.840 259 A HA 0.121 4.442 4.320 0.001 0.000 0.269 259 A C 0.882 178.472 177.584 0.009 0.000 1.439 259 A CA -0.465 51.555 52.037 -0.029 0.000 1.083 259 A CB -0.932 18.290 19.000 0.370 0.000 1.019 259 A HN 0.787 nan 8.150 nan 0.000 0.607 260 W N 0.529 121.863 121.300 0.056 0.000 2.278 260 W HA -0.258 4.403 4.660 0.001 0.000 0.336 260 W C 1.161 177.658 176.519 -0.036 0.000 1.322 260 W CA 1.912 59.261 57.345 0.007 0.000 1.217 260 W CB -1.189 28.276 29.460 0.010 0.000 1.140 260 W HN 0.493 nan 8.180 nan 0.000 0.465 261 D N -0.159 120.433 120.400 0.321 0.000 2.117 261 D HA -0.077 4.564 4.640 0.001 0.000 0.197 261 D C 2.246 178.585 176.300 0.065 0.000 0.987 261 D CA 1.870 55.950 54.000 0.133 0.000 0.829 261 D CB -0.957 39.900 40.800 0.095 0.000 0.961 261 D HN 0.073 nan 8.370 nan 0.000 0.460 262 A N 1.034 123.955 122.820 0.168 0.000 1.902 262 A HA -0.130 4.191 4.320 0.001 0.000 0.217 262 A C 2.306 179.884 177.584 -0.009 0.000 1.181 262 A CA 0.808 52.978 52.037 0.223 0.000 0.623 262 A CB -0.782 18.568 19.000 0.584 0.000 0.818 262 A HN 0.215 nan 8.150 nan 0.000 0.443 263 L N -0.588 120.393 121.223 -0.403 0.000 2.046 263 L HA -0.168 4.173 4.340 0.001 0.000 0.208 263 L C 2.743 179.156 176.870 -0.762 0.000 1.077 263 L CA 2.126 56.478 54.840 -0.814 0.000 0.747 263 L CB -0.751 40.913 42.059 -0.657 0.000 0.896 263 L HN 0.424 nan 8.230 nan 0.000 0.432 264 T N -0.166 113.982 114.554 -0.677 0.000 2.684 264 T HA -0.188 4.163 4.350 0.001 0.000 0.267 264 T C 1.850 176.353 174.700 -0.329 0.000 1.036 264 T CA 1.401 63.045 62.100 -0.760 0.000 1.148 264 T CB -0.262 68.458 68.868 -0.247 0.000 0.863 264 T HN 0.488 nan 8.240 nan 0.000 0.436 265 A N 1.261 123.994 122.820 -0.144 0.000 1.969 265 A HA 0.270 4.590 4.320 0.001 0.000 0.218 265 A C 2.631 180.221 177.584 0.010 0.000 1.169 265 A CA 1.604 53.622 52.037 -0.031 0.000 0.635 265 A CB -0.984 18.012 19.000 -0.005 0.000 0.810 265 A HN 0.499 nan 8.150 nan 0.000 0.445 266 A N -1.279 121.555 122.820 0.023 0.000 1.908 266 A HA -0.155 4.166 4.320 0.001 0.000 0.218 266 A C 2.105 179.763 177.584 0.123 0.000 1.181 266 A CA 1.667 53.783 52.037 0.133 0.000 0.627 266 A CB -0.832 18.369 19.000 0.336 0.000 0.818 266 A HN 0.726 nan 8.150 nan 0.000 0.445 267 Y N 0.671 120.936 120.300 -0.059 0.000 2.165 267 Y HA -0.204 4.347 4.550 0.001 0.000 0.286 267 Y C 2.323 178.270 175.900 0.079 0.000 1.155 267 Y CA 2.004 60.144 58.100 0.065 0.000 1.164 267 Y CB -0.284 38.235 38.460 0.099 0.000 0.978 267 Y HN 0.074 nan 8.280 nan 0.000 0.513 268 V N -0.979 119.025 119.914 0.150 0.000 2.392 268 V HA -0.314 3.807 4.120 0.001 0.000 0.249 268 V C 2.259 178.345 176.094 -0.014 0.000 1.059 268 V CA 1.740 64.085 62.300 0.074 0.000 1.051 268 V CB -0.792 31.077 31.823 0.077 0.000 0.658 268 V HN 0.359 nan 8.190 nan 0.000 0.455 269 V N -0.914 119.000 119.914 0.000 0.000 2.453 269 V HA -0.016 4.105 4.120 0.001 0.000 0.247 269 V C 0.684 176.775 176.094 -0.005 0.000 1.048 269 V CA 1.540 63.839 62.300 -0.003 0.000 1.049 269 V CB -0.144 31.686 31.823 0.011 0.000 0.672 269 V HN 0.619 nan 8.190 nan 0.000 0.457 270 D N -1.240 119.155 120.400 -0.008 0.000 2.738 270 D HA 0.130 4.771 4.640 0.001 0.000 0.218 270 D C 0.707 176.923 176.300 -0.139 0.000 1.345 270 D CA -0.314 53.690 54.000 0.007 0.000 0.943 270 D CB 1.526 42.472 40.800 0.242 0.000 1.514 270 D HN 0.360 nan 8.370 nan 0.000 0.585 271 Q N 1.891 121.466 119.800 -0.376 0.000 2.500 271 Q HA -0.039 4.302 4.340 0.001 0.000 0.213 271 Q C 0.670 176.541 176.000 -0.215 0.000 0.974 271 Q CA 0.714 56.091 55.803 -0.710 0.000 0.918 271 Q CB 0.075 28.431 28.738 -0.637 0.000 0.980 271 Q HN 0.262 nan 8.270 nan 0.000 0.505 272 K N 0.550 120.859 120.400 -0.151 0.000 2.442 272 K HA -0.018 4.302 4.320 0.001 0.000 0.198 272 K C 1.697 178.205 176.600 -0.154 0.000 1.042 272 K CA 0.627 56.773 56.287 -0.235 0.000 0.958 272 K CB 0.098 32.285 32.500 -0.522 0.000 0.766 272 K HN 0.028 nan 8.250 nan 0.000 0.474 273 V N 1.103 121.099 119.914 0.138 0.000 2.568 273 V HA -0.176 3.944 4.120 0.001 0.000 0.253 273 V C 0.717 177.026 176.094 0.358 0.000 1.072 273 V CA 1.483 64.017 62.300 0.390 0.000 1.084 273 V CB -0.333 31.776 31.823 0.476 0.000 0.676 273 V HN 0.432 nan 8.190 nan 0.000 0.469 274 A N -1.039 122.013 122.820 0.386 0.000 2.594 274 A HA 0.595 4.915 4.320 0.001 0.000 0.296 274 A C -0.899 176.837 177.584 0.252 0.000 1.056 274 A CA -0.708 51.511 52.037 0.303 0.000 0.693 274 A CB 0.806 20.000 19.000 0.324 0.000 1.278 274 A HN 0.159 nan 8.150 nan 0.000 0.408 275 N N -0.481 118.292 118.700 0.121 0.000 2.483 275 N HA 0.584 5.325 4.740 0.001 0.000 0.269 275 N C -0.337 175.206 175.510 0.054 0.000 1.209 275 N CA 0.226 53.333 53.050 0.094 0.000 0.969 275 N CB 1.593 40.111 38.487 0.051 0.000 1.173 275 N HN 1.093 nan 8.380 nan 0.000 0.475 276 V N -1.438 118.522 119.914 0.077 0.000 2.709 276 V HA 0.669 4.790 4.120 0.001 0.000 0.308 276 V C -1.257 174.908 176.094 0.118 0.000 1.062 276 V CA -1.028 61.305 62.300 0.055 0.000 0.901 276 V CB 1.966 33.853 31.823 0.106 0.000 1.003 276 V HN 0.714 nan 8.190 nan 0.000 0.425 277 D N 3.476 123.904 120.400 0.047 0.000 2.505 277 D HA 0.512 5.153 4.640 0.001 0.000 0.249 277 D C -2.969 173.280 176.300 -0.084 0.000 1.082 277 D CA -2.005 52.009 54.000 0.022 0.000 0.839 277 D CB 2.490 43.281 40.800 -0.016 0.000 1.317 277 D HN 0.469 nan 8.370 nan 0.000 0.497 278 P HA 0.138 nan 4.420 nan 0.000 0.271 278 P C -0.547 176.598 177.300 -0.258 0.000 1.220 278 P CA -0.329 62.495 63.100 -0.459 0.000 0.768 278 P CB 1.181 32.591 31.700 -0.483 0.000 0.848 279 V N 5.241 125.005 119.914 -0.251 0.000 2.777 279 V HA 0.303 4.424 4.120 0.001 0.000 0.306 279 V C -2.587 173.451 176.094 -0.094 0.000 1.112 279 V CA -2.038 60.174 62.300 -0.147 0.000 0.917 279 V CB 2.529 34.271 31.823 -0.135 0.000 1.018 279 V HN 0.383 nan 8.190 nan 0.000 0.426 280 P HA 0.350 nan 4.420 nan 0.000 0.280 280 P C -0.868 176.401 177.300 -0.053 0.000 1.300 280 P CA -0.068 63.087 63.100 0.092 0.000 0.785 280 P CB 0.230 31.964 31.700 0.056 0.000 0.874 281 I N 3.743 124.361 120.570 0.081 0.000 2.339 281 I HA 0.362 4.532 4.170 0.001 0.000 0.290 281 I C 0.484 176.572 176.117 -0.049 0.000 0.994 281 I CA -0.213 61.014 61.300 -0.122 0.000 1.191 281 I CB 1.337 39.133 38.000 -0.340 0.000 1.343 281 I HN 0.250 nan 8.210 nan 0.000 0.458 282 D N 5.033 125.288 120.400 -0.242 0.000 2.392 282 D HA 0.644 5.285 4.640 0.001 0.000 0.246 282 D C -1.104 175.136 176.300 -0.100 0.000 1.013 282 D CA -0.370 53.553 54.000 -0.129 0.000 0.993 282 D CB 2.701 43.321 40.800 -0.301 0.000 1.219 282 D HN 0.118 nan 8.370 nan 0.000 0.538 283 V N 1.286 121.200 119.914 -0.000 0.000 2.656 283 V HA 0.299 4.420 4.120 0.001 0.000 0.307 283 V C -0.188 175.905 176.094 -0.001 0.000 1.051 283 V CA -0.939 61.361 62.300 0.000 0.000 0.893 283 V CB 2.036 33.916 31.823 0.096 0.000 0.999 283 V HN 0.382 nan 8.190 nan 0.000 0.426 284 V N 5.551 125.451 119.914 -0.023 0.000 2.405 284 V HA 0.100 4.221 4.120 0.001 0.000 0.264 284 V C 0.984 177.073 176.094 -0.009 0.000 1.048 284 V CA 0.452 62.739 62.300 -0.023 0.000 0.966 284 V CB 1.331 33.132 31.823 -0.037 0.000 1.015 284 V HN 0.849 nan 8.190 nan 0.000 0.477 285 V N 0.705 120.614 119.914 -0.008 0.000 3.621 285 V HA 0.283 4.403 4.120 0.001 0.000 0.285 285 V C 0.560 176.635 176.094 -0.031 0.000 1.346 285 V CA -0.024 62.266 62.300 -0.016 0.000 1.104 285 V CB -0.107 31.714 31.823 -0.004 0.000 0.913 285 V HN 0.718 nan 8.190 nan 0.000 0.432 286 D N 2.015 122.399 120.400 -0.027 0.000 2.382 286 D HA 0.195 4.836 4.640 0.001 0.000 0.245 286 D C -0.205 176.076 176.300 -0.032 0.000 1.120 286 D CA -0.120 53.863 54.000 -0.029 0.000 0.890 286 D CB 1.426 42.212 40.800 -0.025 0.000 1.201 286 D HN 0.122 nan 8.370 nan 0.000 0.433 287 K N 2.284 122.662 120.400 -0.036 0.000 2.199 287 K HA 0.053 4.374 4.320 0.001 0.000 0.226 287 K C -0.067 176.521 176.600 -0.020 0.000 1.237 287 K CA 0.141 56.408 56.287 -0.034 0.000 1.170 287 K CB -0.217 32.259 32.500 -0.040 0.000 1.418 287 K HN 0.227 nan 8.250 nan 0.000 0.255 288 Q N 0.237 120.028 119.800 -0.015 0.000 2.496 288 Q HA 0.410 4.751 4.340 0.001 0.000 0.286 288 Q C -1.911 174.080 176.000 -0.014 0.000 1.103 288 Q CA -2.341 53.452 55.803 -0.017 0.000 0.813 288 Q CB 1.428 30.151 28.738 -0.024 0.000 1.444 288 Q HN 0.005 nan 8.270 nan 0.000 0.443 289 P HA -0.118 nan 4.420 nan 0.000 0.217 289 P C -0.038 177.217 177.300 -0.074 0.000 1.148 289 P CA 1.281 64.353 63.100 -0.046 0.000 0.828 289 P CB 0.230 31.901 31.700 -0.048 0.000 0.783 290 N N -0.775 117.886 118.700 -0.065 0.000 2.320 290 N HA -0.014 4.727 4.740 0.001 0.000 0.237 290 N C 0.003 175.487 175.510 -0.043 0.000 1.129 290 N CA -0.116 52.884 53.050 -0.084 0.000 0.854 290 N CB -0.767 37.670 38.487 -0.084 0.000 1.083 290 N HN 0.178 nan 8.380 nan 0.000 0.504 291 E N 0.340 120.545 120.200 0.008 0.000 2.465 291 E HA 0.213 4.564 4.350 0.001 0.000 0.260 291 E C 0.773 177.443 176.600 0.116 0.000 0.980 291 E CA 1.027 57.456 56.400 0.048 0.000 0.927 291 E CB -0.063 29.681 29.700 0.072 0.000 0.934 291 E HN 0.487 nan 8.360 nan 0.000 0.459 292 G N 2.509 111.343 108.800 0.058 0.000 2.176 292 G HA2 -0.317 3.644 3.960 0.001 0.000 0.253 292 G HA3 -0.317 3.644 3.960 0.001 0.000 0.253 292 G C 0.262 175.171 174.900 0.016 0.000 0.979 292 G CA 0.065 45.213 45.100 0.081 0.000 0.641 292 G HN 0.886 nan 8.290 nan 0.000 0.530 293 A N 0.872 123.671 122.820 -0.035 0.000 2.477 293 A HA 0.619 4.940 4.320 0.001 0.000 0.246 293 A C 0.916 178.443 177.584 -0.096 0.000 1.078 293 A CA 1.230 53.217 52.037 -0.083 0.000 0.770 293 A CB 0.152 19.095 19.000 -0.097 0.000 1.011 293 A HN 1.699 nan 8.150 nan 0.000 0.494 294 T N 0.450 114.921 114.554 -0.138 0.000 2.733 294 T HA 0.544 4.895 4.350 0.001 0.000 0.294 294 T C -0.121 174.455 174.700 -0.206 0.000 0.956 294 T CA -0.192 61.773 62.100 -0.225 0.000 0.987 294 T CB 0.273 68.933 68.868 -0.347 0.000 0.920 294 T HN 1.523 nan 8.240 nan 0.000 0.470 295 V N 1.278 121.072 119.914 -0.200 0.000 2.769 295 V HA 0.691 4.812 4.120 0.001 0.000 0.312 295 V C -0.025 175.945 176.094 -0.207 0.000 1.061 295 V CA -1.667 60.527 62.300 -0.178 0.000 0.931 295 V CB 1.446 33.182 31.823 -0.145 0.000 1.010 295 V HN 0.877 nan 8.190 nan 0.000 0.433 296 R N 1.504 121.897 120.500 -0.179 0.000 2.537 296 R HA 0.516 4.857 4.340 0.001 0.000 0.280 296 R C 0.092 176.264 176.300 -0.213 0.000 1.058 296 R CA 0.281 56.270 56.100 -0.184 0.000 1.057 296 R CB 0.938 31.156 30.300 -0.137 0.000 0.973 296 R HN 0.959 nan 8.270 nan 0.000 0.438 297 T N 0.145 114.531 114.554 -0.281 0.000 2.863 297 T HA 0.180 4.531 4.350 0.001 0.000 0.285 297 T C -0.192 174.381 174.700 -0.213 0.000 1.009 297 T CA -0.894 61.022 62.100 -0.308 0.000 0.989 297 T CB 1.181 69.710 68.868 -0.565 0.000 1.004 297 T HN 0.477 nan 8.240 nan 0.000 0.455 298 D N 2.467 122.783 120.400 -0.140 0.000 2.369 298 D HA 0.249 4.890 4.640 0.001 0.000 0.211 298 D C 0.923 177.196 176.300 -0.044 0.000 1.077 298 D CA -0.009 53.945 54.000 -0.077 0.000 0.842 298 D CB 0.352 41.117 40.800 -0.058 0.000 0.947 298 D HN 0.752 nan 8.370 nan 0.000 0.509 299 A N 1.372 124.156 122.820 -0.060 0.000 2.567 299 A HA 0.307 4.628 4.320 0.001 0.000 0.240 299 A C 0.865 178.490 177.584 0.067 0.000 1.053 299 A CA 0.290 52.332 52.037 0.009 0.000 0.755 299 A CB -0.274 18.746 19.000 0.034 0.000 0.978 299 A HN 0.284 nan 8.150 nan 0.000 0.507 300 E N 2.713 122.945 120.200 0.054 0.000 2.452 300 E HA 0.266 4.617 4.350 0.001 0.000 0.261 300 E C 0.739 177.387 176.600 0.079 0.000 0.987 300 E CA 0.180 56.612 56.400 0.054 0.000 0.926 300 E CB -0.296 29.424 29.700 0.033 0.000 0.934 300 E HN 0.929 nan 8.360 nan 0.000 0.452 301 N N -0.923 117.818 118.700 0.068 0.000 2.753 301 N HA -0.211 4.530 4.740 0.001 0.000 0.251 301 N C -0.349 175.202 175.510 0.068 0.000 1.097 301 N CA 1.297 54.379 53.050 0.054 0.000 0.786 301 N CB -2.155 36.350 38.487 0.030 0.000 1.137 301 N HN 0.772 nan 8.380 nan 0.000 0.566 302 Y N 2.187 122.484 120.300 -0.004 0.000 2.610 302 Y HA 0.189 4.739 4.550 0.001 0.000 0.332 302 Y C -1.580 174.320 175.900 -0.001 0.000 1.201 302 Y CA -0.984 57.116 58.100 -0.000 0.000 1.465 302 Y CB 0.497 38.953 38.460 -0.008 0.000 1.283 302 Y HN -0.012 nan 8.280 nan 0.000 0.563 303 P HA -0.013 nan 4.420 nan 0.000 0.265 303 P C -0.877 176.423 177.300 0.000 0.000 1.187 303 P CA 0.401 63.397 63.100 -0.173 0.000 0.766 303 P CB 0.415 31.959 31.700 -0.260 0.000 0.820 304 L N 2.296 123.503 121.223 -0.027 0.000 2.375 304 L HA 0.381 4.722 4.340 0.001 0.000 0.271 304 L C 0.660 177.421 176.870 -0.182 0.000 1.107 304 L CA -0.021 54.737 54.840 -0.135 0.000 0.806 304 L CB 0.909 42.789 42.059 -0.297 0.000 1.146 304 L HN 0.308 nan 8.230 nan 0.000 0.447 305 T N 1.748 116.168 114.554 -0.223 0.000 2.841 305 T HA 0.470 4.821 4.350 0.001 0.000 0.283 305 T C -0.603 173.896 174.700 -0.336 0.000 1.000 305 T CA -0.316 61.736 62.100 -0.079 0.000 0.977 305 T CB 0.821 69.797 68.868 0.181 0.000 0.979 305 T HN 0.091 nan 8.240 nan 0.000 0.446 306 F N 2.519 122.488 119.950 0.033 0.000 2.377 306 F HA 0.351 4.879 4.527 0.001 0.000 0.360 306 F C 0.453 176.186 175.800 -0.110 0.000 1.147 306 F CA -0.934 57.047 58.000 -0.031 0.000 1.170 306 F CB 0.109 39.095 39.000 -0.024 0.000 1.339 306 F HN 0.171 nan 8.300 nan 0.000 0.552 307 V N 3.662 123.539 119.914 -0.062 0.000 2.508 307 V HA 0.388 4.508 4.120 0.001 0.000 0.281 307 V C 0.723 176.679 176.094 -0.231 0.000 1.041 307 V CA -0.857 61.356 62.300 -0.145 0.000 1.016 307 V CB 0.493 32.238 31.823 -0.129 0.000 0.984 307 V HN 0.800 nan 8.190 nan 0.000 0.478 308 A N 7.511 130.046 122.820 -0.475 0.000 2.425 308 A HA 0.634 4.955 4.320 0.001 0.000 0.249 308 A C 0.330 177.732 177.584 -0.303 0.000 1.084 308 A CA -0.286 51.398 52.037 -0.589 0.000 0.781 308 A CB 0.284 18.393 19.000 -1.485 0.000 1.019 308 A HN 0.823 nan 8.150 nan 0.000 0.490 309 R N 1.225 121.628 120.500 -0.161 0.000 2.725 309 R HA 0.319 4.660 4.340 0.001 0.000 0.277 309 R C -0.841 175.448 176.300 -0.020 0.000 0.987 309 R CA -0.907 55.147 56.100 -0.077 0.000 0.901 309 R CB 1.061 31.331 30.300 -0.050 0.000 1.207 309 R HN 0.905 nan 8.270 nan 0.000 0.463 310 N N 1.398 120.098 118.700 -0.000 0.000 2.666 310 N HA -0.151 4.589 4.740 0.001 0.000 0.274 310 N C -2.374 173.175 175.510 0.065 0.000 1.043 310 N CA 0.142 53.210 53.050 0.030 0.000 0.782 310 N CB -0.711 37.790 38.487 0.023 0.000 0.912 310 N HN 0.422 nan 8.380 nan 0.000 0.556 311 P HA -0.032 nan 4.420 nan 0.000 0.269 311 P C -0.358 177.038 177.300 0.160 0.000 1.215 311 P CA 0.368 63.569 63.100 0.167 0.000 0.780 311 P CB 0.695 32.517 31.700 0.204 0.000 0.898 312 E N 1.466 121.789 120.200 0.206 0.000 1.865 312 E HA 0.164 4.514 4.350 0.001 0.000 0.269 312 E C 1.326 178.099 176.600 0.289 0.000 1.177 312 E CA -0.169 56.361 56.400 0.217 0.000 0.932 312 E CB 0.445 30.274 29.700 0.216 0.000 1.066 312 E HN 0.414 nan 8.360 nan 0.000 0.405 313 A N 4.200 127.147 122.820 0.211 0.000 1.859 313 A HA -0.262 4.059 4.320 0.001 0.000 0.217 313 A C 1.908 179.614 177.584 0.203 0.000 1.198 313 A CA 1.437 53.604 52.037 0.218 0.000 0.629 313 A CB -0.210 18.866 19.000 0.127 0.000 0.830 313 A HN 0.547 nan 8.150 nan 0.000 0.446 314 E N -1.553 118.733 120.200 0.144 0.000 2.058 314 E HA -0.213 4.138 4.350 0.001 0.000 0.194 314 E C 1.845 178.514 176.600 0.115 0.000 0.997 314 E CA 1.388 57.844 56.400 0.093 0.000 0.801 314 E CB -0.337 29.419 29.700 0.093 0.000 0.746 314 E HN 0.663 nan 8.360 nan 0.000 0.450 315 F N 1.170 121.162 119.950 0.070 0.000 2.095 315 F HA -0.263 4.265 4.527 0.001 0.000 0.298 315 F C 2.112 177.967 175.800 0.092 0.000 1.104 315 F CA 1.513 59.556 58.000 0.072 0.000 1.232 315 F CB -0.411 38.644 39.000 0.092 0.000 0.987 315 F HN 0.001 nan 8.300 nan 0.000 0.475 316 F N 0.615 120.582 119.950 0.028 0.000 2.113 316 F HA -0.148 4.379 4.527 0.001 0.000 0.297 316 F C 1.927 177.664 175.800 -0.106 0.000 1.103 316 F CA 1.735 59.703 58.000 -0.053 0.000 1.248 316 F CB -0.893 38.146 39.000 0.066 0.000 0.999 316 F HN -0.029 nan 8.300 nan 0.000 0.475 317 L N 0.151 121.094 121.223 -0.468 0.000 2.042 317 L HA -0.234 4.107 4.340 0.001 0.000 0.210 317 L C 2.216 178.905 176.870 -0.301 0.000 1.076 317 L CA 1.607 56.058 54.840 -0.648 0.000 0.749 317 L CB -0.923 40.783 42.059 -0.588 0.000 0.893 317 L HN 0.123 nan 8.230 nan 0.000 0.432 318 D N -0.388 119.876 120.400 -0.226 0.000 2.117 318 D HA -0.220 4.421 4.640 0.001 0.000 0.198 318 D C 2.136 178.269 176.300 -0.279 0.000 0.982 318 D CA 1.172 55.057 54.000 -0.190 0.000 0.828 318 D CB -0.156 40.546 40.800 -0.164 0.000 0.967 318 D HN 0.255 nan 8.370 nan 0.000 0.464 319 M N 0.159 119.513 119.600 -0.410 0.000 2.080 319 M HA -0.200 4.281 4.480 0.001 0.000 0.260 319 M C 2.022 178.147 176.300 -0.291 0.000 1.068 319 M CA 1.284 56.350 55.300 -0.391 0.000 1.109 319 M CB -0.043 32.290 32.600 -0.445 0.000 1.342 319 M HN 0.067 nan 8.290 nan 0.000 0.405 320 L N 0.841 121.848 121.223 -0.361 0.000 2.017 320 L HA -0.157 4.184 4.340 0.001 0.000 0.208 320 L C 2.080 178.889 176.870 -0.102 0.000 1.073 320 L CA 1.790 56.472 54.840 -0.263 0.000 0.745 320 L CB -0.887 40.916 42.059 -0.426 0.000 0.894 320 L HN 0.390 nan 8.230 nan 0.000 0.432 321 L N -0.647 120.495 121.223 -0.135 0.000 2.042 321 L HA -0.243 4.098 4.340 0.001 0.000 0.210 321 L C 2.858 179.582 176.870 -0.243 0.000 1.076 321 L CA 1.796 56.469 54.840 -0.279 0.000 0.749 321 L CB -0.415 41.407 42.059 -0.396 0.000 0.893 321 L HN 0.369 nan 8.230 nan 0.000 0.432 322 R N -0.481 119.882 120.500 -0.227 0.000 2.066 322 R HA -0.141 4.199 4.340 0.001 0.000 0.232 322 R C 2.340 178.509 176.300 -0.217 0.000 1.131 322 R CA 1.789 57.751 56.100 -0.231 0.000 0.955 322 R CB -0.143 30.040 30.300 -0.196 0.000 0.851 322 R HN 0.182 nan 8.270 nan 0.000 0.432 323 S N 0.592 116.188 115.700 -0.173 0.000 2.400 323 S HA -0.113 4.358 4.470 0.001 0.000 0.232 323 S C 1.806 176.324 174.600 -0.137 0.000 1.025 323 S CA 1.127 59.244 58.200 -0.139 0.000 0.993 323 S CB -0.159 62.969 63.200 -0.119 0.000 0.808 323 S HN 0.570 nan 8.310 nan 0.000 0.478 324 A N 1.026 123.774 122.820 -0.121 0.000 2.248 324 A HA 0.042 4.362 4.320 0.001 0.000 0.210 324 A C 1.812 179.271 177.584 -0.208 0.000 1.174 324 A CA 0.554 52.542 52.037 -0.082 0.000 0.750 324 A CB -0.232 18.857 19.000 0.148 0.000 0.780 324 A HN 0.381 nan 8.150 nan 0.000 0.478 325 R N -1.225 119.033 120.500 -0.404 0.000 2.397 325 R HA 0.261 4.602 4.340 0.001 0.000 0.241 325 R C 1.901 177.995 176.300 -0.342 0.000 0.914 325 R CA 0.574 56.121 56.100 -0.922 0.000 1.071 325 R CB 0.036 29.601 30.300 -1.225 0.000 1.116 325 R HN 0.418 nan 8.270 nan 0.000 0.524 326 A N 1.284 124.025 122.820 -0.131 0.000 2.032 326 A HA -0.148 4.173 4.320 0.001 0.000 0.221 326 A C 1.208 178.850 177.584 0.096 0.000 1.165 326 A CA 1.436 53.464 52.037 -0.014 0.000 0.645 326 A CB -0.478 18.508 19.000 -0.023 0.000 0.807 326 A HN 0.610 nan 8.150 nan 0.000 0.453 327 C N 0.000 119.405 119.300 0.175 0.000 2.653 327 C HA 0.000 4.461 4.460 0.001 0.000 0.325 327 C CA 0.000 59.146 59.018 0.214 0.000 1.963 327 C CB 0.000 27.789 27.740 0.081 0.000 2.134 327 C HN 0.000 nan 8.230 nan 0.000 0.568