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 2wuw_1_E DATA FIRST_RESID 1 DATA SEQUENCE AQTVPYGIPL IKADKVQAQG FKGANVKVAV LDTGIQASHP DLNVVGGASF DATA SEQUENCE VAGEAXYNTD GNGHGTHVAG TVAALDNTTG VLGVAPSVSL YAVKVLNSSG DATA SEQUENCE SGSYSGIVSG IEWATTNGMD VINMSLGGAS GSTAMKQAVD NAYARGVVVV DATA SEQUENCE AAAGNSGNSG STNTIGYPAK YDSVIAVGAV DSNSNRASFS SVGAELEVMA DATA SEQUENCE PGAGVYSTYP TNTYATLNGT SMASPHVAGA AALILSKHPN LSASQVRNRL DATA SEQUENCE SSTATYLGSS FYYGKGLINV EAAAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.565 177.584 -0.031 0.000 1.274 1 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 2 Q N 0.770 120.552 119.800 -0.029 0.000 2.278 2 Q HA 0.564 4.919 4.340 0.025 0.000 0.257 2 Q C -0.007 175.974 176.000 -0.031 0.000 0.928 2 Q CA 0.006 55.782 55.803 -0.045 0.000 0.932 2 Q CB 1.162 29.883 28.738 -0.029 0.000 1.221 2 Q HN 1.023 nan 8.270 nan 0.000 0.434 3 T N 1.321 115.854 114.554 -0.035 0.000 2.907 3 T HA 0.459 4.824 4.350 0.025 0.000 0.284 3 T C -0.664 174.053 174.700 0.028 0.000 1.004 3 T CA -0.622 61.484 62.100 0.011 0.000 1.063 3 T CB 1.005 69.894 68.868 0.035 0.000 0.992 3 T HN 0.367 nan 8.240 nan 0.000 0.483 4 V N 6.796 126.732 119.914 0.037 0.000 2.311 4 V HA 0.366 4.501 4.120 0.025 0.000 0.275 4 V C -2.017 174.118 176.094 0.069 0.000 1.022 4 V CA -1.586 60.739 62.300 0.042 0.000 0.830 4 V CB 0.649 32.492 31.823 0.033 0.000 1.012 4 V HN 0.850 nan 8.190 nan 0.000 0.452 5 P HA 0.068 nan 4.420 nan 0.000 0.269 5 P C 0.566 177.895 177.300 0.048 0.000 1.215 5 P CA -0.185 62.972 63.100 0.094 0.000 0.780 5 P CB 0.336 32.078 31.700 0.071 0.000 0.898 6 Y N 0.558 120.910 120.300 0.086 0.000 2.315 6 Y HA -0.096 4.468 4.550 0.023 0.000 0.288 6 Y C 2.073 178.009 175.900 0.061 0.000 1.154 6 Y CA 1.545 59.679 58.100 0.056 0.000 1.229 6 Y CB -1.646 36.836 38.460 0.036 0.000 0.980 6 Y HN 0.369 nan 8.280 nan 0.000 0.540 7 G N 0.916 109.326 108.800 -0.650 0.000 2.448 7 G HA2 -0.213 3.762 3.960 0.025 0.000 0.219 7 G HA3 -0.213 3.762 3.960 0.025 0.000 0.219 7 G C 1.370 176.231 174.900 -0.064 0.000 1.127 7 G CA 1.236 46.056 45.100 -0.467 0.000 0.766 7 G HN 0.416 nan 8.290 nan 0.000 0.552 8 I N 1.801 122.381 120.570 0.017 0.000 2.163 8 I HA -0.023 4.162 4.170 0.025 0.000 0.240 8 I C -0.017 176.136 176.117 0.060 0.000 1.081 8 I CA 0.699 62.036 61.300 0.063 0.000 1.353 8 I CB -0.873 37.155 38.000 0.047 0.000 1.054 8 I HN 0.089 nan 8.210 nan 0.000 0.407 9 P HA -0.100 nan 4.420 nan 0.000 0.222 9 P C 2.058 179.399 177.300 0.069 0.000 1.153 9 P CA 0.967 64.106 63.100 0.065 0.000 0.798 9 P CB 0.083 31.825 31.700 0.069 0.000 0.796 10 L N 0.916 122.189 121.223 0.084 0.000 2.141 10 L HA -0.043 4.312 4.340 0.025 0.000 0.209 10 L C 2.123 179.023 176.870 0.050 0.000 1.094 10 L CA 1.466 56.358 54.840 0.086 0.000 0.763 10 L CB -1.104 41.044 42.059 0.148 0.000 0.908 10 L HN -0.091 nan 8.230 nan 0.000 0.437 11 I N -3.882 116.711 120.570 0.038 0.000 3.793 11 I HA 0.086 4.271 4.170 0.025 0.000 0.315 11 I C 0.495 176.644 176.117 0.053 0.000 1.275 11 I CA -0.030 61.295 61.300 0.041 0.000 1.214 11 I CB -0.460 37.567 38.000 0.045 0.000 1.018 11 I HN 0.127 nan 8.210 nan 0.000 0.439 12 K N 0.572 121.004 120.400 0.054 0.000 3.069 12 K HA -0.241 4.093 4.320 0.025 0.000 0.267 12 K C 1.174 177.811 176.600 0.061 0.000 1.082 12 K CA 0.511 56.831 56.287 0.055 0.000 0.782 12 K CB -1.954 30.577 32.500 0.051 0.000 1.230 12 K HN 0.642 nan 8.250 nan 0.000 0.488 13 A N 1.483 124.343 122.820 0.065 0.000 2.067 13 A HA -0.192 4.143 4.320 0.025 0.000 0.219 13 A C 1.963 179.585 177.584 0.063 0.000 1.158 13 A CA 1.710 53.788 52.037 0.069 0.000 0.661 13 A CB -0.175 18.868 19.000 0.072 0.000 0.801 13 A HN 0.602 nan 8.150 nan 0.000 0.452 14 D N -0.224 120.209 120.400 0.055 0.000 2.224 14 D HA -0.144 4.511 4.640 0.025 0.000 0.205 14 D C 1.356 177.686 176.300 0.049 0.000 0.965 14 D CA 0.905 54.933 54.000 0.047 0.000 0.852 14 D CB -0.289 40.535 40.800 0.041 0.000 0.947 14 D HN 0.156 nan 8.370 nan 0.000 0.494 15 K N 0.830 121.263 120.400 0.055 0.000 2.057 15 K HA 0.009 4.343 4.320 0.025 0.000 0.206 15 K C 2.428 179.076 176.600 0.080 0.000 1.050 15 K CA 0.364 56.687 56.287 0.059 0.000 0.935 15 K CB -0.817 31.718 32.500 0.058 0.000 0.715 15 K HN 0.160 nan 8.250 nan 0.000 0.439 16 V N 1.928 121.900 119.914 0.097 0.000 2.343 16 V HA -0.245 3.889 4.120 0.025 0.000 0.247 16 V C 2.349 178.531 176.094 0.147 0.000 1.051 16 V CA 1.661 64.049 62.300 0.147 0.000 1.036 16 V CB -0.514 31.391 31.823 0.137 0.000 0.654 16 V HN 0.378 nan 8.190 nan 0.000 0.451 17 Q N -0.124 119.730 119.800 0.090 0.000 2.170 17 Q HA -0.130 4.225 4.340 0.025 0.000 0.203 17 Q C 2.354 178.359 176.000 0.009 0.000 0.976 17 Q CA 1.566 57.399 55.803 0.050 0.000 0.858 17 Q CB -0.375 28.385 28.738 0.037 0.000 0.907 17 Q HN 0.683 nan 8.270 nan 0.000 0.433 18 A N 0.911 123.742 122.820 0.018 0.000 1.968 18 A HA -0.194 4.141 4.320 0.025 0.000 0.217 18 A C 1.869 179.435 177.584 -0.030 0.000 1.169 18 A CA 1.013 53.048 52.037 -0.004 0.000 0.638 18 A CB -0.257 18.751 19.000 0.012 0.000 0.812 18 A HN 0.302 nan 8.150 nan 0.000 0.446 19 Q N -1.647 118.154 119.800 0.001 0.000 2.364 19 Q HA 0.111 4.466 4.340 0.025 0.000 0.209 19 Q C 1.255 177.060 176.000 -0.325 0.000 0.977 19 Q CA 0.753 56.531 55.803 -0.042 0.000 0.885 19 Q CB -0.107 28.749 28.738 0.196 0.000 0.941 19 Q HN 0.914 nan 8.270 nan 0.000 0.464 20 G N -0.564 108.059 108.800 -0.295 0.000 2.179 20 G HA2 -0.220 3.755 3.960 0.025 0.000 0.220 20 G HA3 -0.220 3.755 3.960 0.025 0.000 0.220 20 G C -0.346 174.229 174.900 -0.541 0.000 0.990 20 G CA -0.462 44.376 45.100 -0.438 0.000 0.646 20 G HN 0.212 nan 8.290 nan 0.000 0.517 21 F N 0.854 120.797 119.950 -0.011 0.000 2.385 21 F HA 0.659 5.202 4.527 0.026 0.000 0.360 21 F C 1.118 176.917 175.800 -0.002 0.000 1.122 21 F CA -0.639 57.353 58.000 -0.014 0.000 1.090 21 F CB 1.820 40.803 39.000 -0.028 0.000 1.150 21 F HN -0.076 nan 8.300 nan 0.000 0.472 22 K N 1.309 121.793 120.400 0.140 0.000 2.533 22 K HA 0.329 4.664 4.320 0.025 0.000 0.202 22 K C 0.997 177.642 176.600 0.075 0.000 1.096 22 K CA 0.165 56.501 56.287 0.081 0.000 1.056 22 K CB 1.225 33.746 32.500 0.035 0.000 0.890 22 K HN 0.911 nan 8.250 nan 0.000 0.552 23 G N 1.424 110.282 108.800 0.096 0.000 2.157 23 G HA2 -0.298 3.677 3.960 0.025 0.000 0.239 23 G HA3 -0.298 3.677 3.960 0.025 0.000 0.239 23 G C 0.252 175.194 174.900 0.070 0.000 0.982 23 G CA -0.083 45.063 45.100 0.078 0.000 0.650 23 G HN 0.412 nan 8.290 nan 0.000 0.527 24 A N 0.224 123.085 122.820 0.068 0.000 2.573 24 A HA 0.460 4.795 4.320 0.025 0.000 0.250 24 A C 1.305 178.925 177.584 0.059 0.000 1.049 24 A CA 1.609 53.679 52.037 0.055 0.000 0.767 24 A CB -0.694 18.334 19.000 0.046 0.000 0.965 24 A HN 1.509 nan 8.150 nan 0.000 0.514 25 N N -0.519 118.217 118.700 0.059 0.000 2.828 25 N HA -0.163 4.592 4.740 0.025 0.000 0.248 25 N C -0.350 175.203 175.510 0.073 0.000 1.044 25 N CA 0.470 53.559 53.050 0.065 0.000 0.851 25 N CB -1.440 37.079 38.487 0.053 0.000 1.136 25 N HN 0.451 nan 8.380 nan 0.000 0.572 26 V N 1.265 121.225 119.914 0.076 0.000 2.498 26 V HA 0.167 4.302 4.120 0.025 0.000 0.279 26 V C 0.625 176.788 176.094 0.115 0.000 1.048 26 V CA 0.064 62.412 62.300 0.081 0.000 0.967 26 V CB 1.496 33.362 31.823 0.071 0.000 0.988 26 V HN 0.064 nan 8.190 nan 0.000 0.473 27 K N 3.714 124.187 120.400 0.121 0.000 2.234 27 K HA 0.626 4.961 4.320 0.025 0.000 0.277 27 K C -1.120 175.583 176.600 0.170 0.000 1.038 27 K CA -0.421 55.984 56.287 0.197 0.000 0.888 27 K CB 1.716 34.290 32.500 0.123 0.000 1.091 27 K HN 0.469 nan 8.250 nan 0.000 0.467 28 V N 2.363 122.426 119.914 0.248 0.000 2.444 28 V HA 0.453 4.588 4.120 0.025 0.000 0.294 28 V C -0.347 175.906 176.094 0.264 0.000 1.022 28 V CA -1.049 61.366 62.300 0.192 0.000 0.850 28 V CB 1.535 33.437 31.823 0.131 0.000 0.992 28 V HN 0.868 nan 8.190 nan 0.000 0.426 29 A N 4.662 127.609 122.820 0.213 0.000 2.274 29 A HA 0.741 5.076 4.320 0.025 0.000 0.309 29 A C -0.445 177.240 177.584 0.168 0.000 1.226 29 A CA -0.426 51.755 52.037 0.240 0.000 0.853 29 A CB 0.974 20.120 19.000 0.242 0.000 1.146 29 A HN 0.694 nan 8.150 nan 0.000 0.518 30 V N 4.494 124.499 119.914 0.151 0.000 2.318 30 V HA 0.175 4.310 4.120 0.025 0.000 0.271 30 V C -0.562 175.596 176.094 0.107 0.000 1.030 30 V CA -0.215 62.149 62.300 0.106 0.000 0.844 30 V CB 0.723 32.591 31.823 0.075 0.000 1.015 30 V HN 0.700 nan 8.190 nan 0.000 0.460 31 L N 5.979 127.269 121.223 0.111 0.000 2.334 31 L HA 0.500 4.854 4.340 0.025 0.000 0.286 31 L C 0.314 177.252 176.870 0.114 0.000 1.108 31 L CA 0.932 55.839 54.840 0.111 0.000 0.875 31 L CB -0.150 41.977 42.059 0.114 0.000 1.246 31 L HN 0.669 nan 8.230 nan 0.000 0.439 32 D N -0.380 120.086 120.400 0.111 0.000 3.703 32 D HA 0.174 4.829 4.640 0.025 0.000 0.315 32 D C 0.568 176.929 176.300 0.102 0.000 1.464 32 D CA 0.279 54.360 54.000 0.135 0.000 0.982 32 D CB 1.588 42.485 40.800 0.162 0.000 1.391 32 D HN 0.271 nan 8.370 nan 0.000 0.625 33 T N -0.814 113.808 114.554 0.113 0.000 3.252 33 T HA 0.476 4.841 4.350 0.025 0.000 0.250 33 T C 0.958 175.676 174.700 0.030 0.000 1.123 33 T CA 0.802 62.938 62.100 0.060 0.000 1.006 33 T CB -0.349 68.557 68.868 0.062 0.000 0.992 33 T HN 0.793 nan 8.240 nan 0.000 0.547 34 G N 0.770 109.594 108.800 0.039 0.000 2.631 34 G HA2 0.044 4.019 3.960 0.025 0.000 0.504 34 G HA3 0.044 4.019 3.960 0.025 0.000 0.504 34 G C -1.079 173.824 174.900 0.005 0.000 1.306 34 G CA -0.597 44.514 45.100 0.018 0.000 0.897 34 G HN 0.614 nan 8.290 nan 0.000 0.520 35 I N -0.180 120.380 120.570 -0.017 0.000 2.656 35 I HA 0.319 4.504 4.170 0.025 0.000 0.292 35 I C 0.296 176.375 176.117 -0.063 0.000 1.144 35 I CA -0.679 60.601 61.300 -0.034 0.000 1.038 35 I CB 2.259 40.253 38.000 -0.011 0.000 1.244 35 I HN 0.639 nan 8.210 nan 0.000 0.420 36 Q N 4.556 124.315 119.800 -0.068 0.000 2.513 36 Q HA 0.210 4.565 4.340 0.025 0.000 0.227 36 Q C 0.813 176.793 176.000 -0.034 0.000 1.257 36 Q CA -0.058 55.709 55.803 -0.061 0.000 0.915 36 Q CB 0.968 29.679 28.738 -0.045 0.000 1.507 36 Q HN 0.911 nan 8.270 nan 0.000 0.543 37 A N 2.557 125.339 122.820 -0.064 0.000 2.019 37 A HA -0.170 4.165 4.320 0.025 0.000 0.219 37 A C 1.968 179.538 177.584 -0.024 0.000 1.164 37 A CA 1.720 53.728 52.037 -0.048 0.000 0.644 37 A CB -0.200 18.750 19.000 -0.084 0.000 0.805 37 A HN 0.772 nan 8.150 nan 0.000 0.449 38 S N -0.980 114.700 115.700 -0.034 0.000 2.561 38 S HA -0.058 4.427 4.470 0.025 0.000 0.225 38 S C 0.876 175.476 174.600 0.001 0.000 0.977 38 S CA -0.033 58.151 58.200 -0.027 0.000 0.926 38 S CB -0.648 62.519 63.200 -0.054 0.000 0.769 38 S HN 0.626 nan 8.310 nan 0.000 0.533 39 H N 4.550 123.570 119.070 -0.083 0.000 3.094 39 H HA 0.079 4.651 4.556 0.025 0.000 0.320 39 H C -1.473 173.822 175.328 -0.054 0.000 1.000 39 H CA -0.885 55.109 56.048 -0.091 0.000 1.413 39 H CB 1.063 30.754 29.762 -0.118 0.000 1.405 39 H HN 0.125 nan 8.280 nan 0.000 0.586 40 P HA -0.128 nan 4.420 nan 0.000 0.221 40 P C 0.642 178.071 177.300 0.216 0.000 1.145 40 P CA 1.087 64.254 63.100 0.112 0.000 0.795 40 P CB 0.452 32.176 31.700 0.040 0.000 0.775 41 D N -0.976 119.684 120.400 0.432 0.000 2.363 41 D HA 0.207 4.862 4.640 0.025 0.000 0.214 41 D C 0.172 176.490 176.300 0.031 0.000 1.093 41 D CA 0.085 54.210 54.000 0.208 0.000 0.837 41 D CB -0.096 40.882 40.800 0.297 0.000 0.948 41 D HN 0.130 nan 8.370 nan 0.000 0.507 42 L N 0.292 121.526 121.223 0.018 0.000 2.401 42 L HA 0.437 4.792 4.340 0.025 0.000 0.266 42 L C -0.507 176.356 176.870 -0.012 0.000 0.991 42 L CA -1.092 53.723 54.840 -0.041 0.000 0.818 42 L CB 2.032 44.029 42.059 -0.103 0.000 1.321 42 L HN -0.280 nan 8.230 nan 0.000 0.413 43 N N 1.730 120.416 118.700 -0.025 0.000 2.518 43 N HA 0.415 5.170 4.740 0.025 0.000 0.254 43 N C -1.458 174.023 175.510 -0.049 0.000 0.979 43 N CA -0.317 52.717 53.050 -0.026 0.000 0.930 43 N CB 1.625 40.097 38.487 -0.024 0.000 1.152 43 N HN 0.251 nan 8.380 nan 0.000 0.505 44 V N 4.311 124.199 119.914 -0.043 0.000 2.370 44 V HA 0.154 4.289 4.120 0.025 0.000 0.279 44 V C 1.417 177.458 176.094 -0.088 0.000 1.029 44 V CA -0.578 61.687 62.300 -0.058 0.000 0.870 44 V CB 1.242 33.071 31.823 0.010 0.000 0.984 44 V HN 0.637 nan 8.190 nan 0.000 0.451 45 V N 2.213 121.979 119.914 -0.246 0.000 3.354 45 V HA 0.677 4.812 4.120 0.025 0.000 0.258 45 V C 0.756 176.741 176.094 -0.182 0.000 1.159 45 V CA 1.177 63.340 62.300 -0.227 0.000 1.125 45 V CB -0.159 31.497 31.823 -0.279 0.000 0.774 45 V HN 0.912 nan 8.190 nan 0.000 0.464 46 G N -1.849 106.801 108.800 -0.250 0.000 2.490 46 G HA2 0.704 4.679 3.960 0.025 0.000 0.308 46 G HA3 0.704 4.679 3.960 0.025 0.000 0.308 46 G C -0.367 174.451 174.900 -0.137 0.000 1.286 46 G CA 0.078 45.169 45.100 -0.015 0.000 0.825 46 G HN 1.394 nan 8.290 nan 0.000 0.479 47 G N -2.074 106.505 108.800 -0.369 0.000 2.357 47 G HA2 0.682 4.657 3.960 0.025 0.000 0.289 47 G HA3 0.682 4.657 3.960 0.025 0.000 0.289 47 G C -0.882 173.240 174.900 -1.297 0.000 1.302 47 G CA 0.805 45.404 45.100 -0.835 0.000 0.936 47 G HN 2.422 nan 8.290 nan 0.000 0.513 48 A N -1.267 120.868 122.820 -1.142 0.000 2.604 48 A HA 0.970 5.305 4.320 0.025 0.000 0.295 48 A C -0.480 176.708 177.584 -0.659 0.000 1.067 48 A CA 0.546 51.999 52.037 -0.973 0.000 0.683 48 A CB 1.458 19.555 19.000 -1.504 0.000 1.281 48 A HN 2.237 nan 8.150 nan 0.000 0.407 49 S N 0.090 115.409 115.700 -0.634 0.000 2.519 49 S HA 0.687 5.172 4.470 0.025 0.000 0.309 49 S C -0.950 173.228 174.600 -0.702 0.000 1.100 49 S CA -0.403 57.529 58.200 -0.447 0.000 1.059 49 S CB 0.125 63.218 63.200 -0.179 0.000 1.008 49 S HN 0.620 nan 8.310 nan 0.000 0.478 50 F N 3.492 123.406 119.950 -0.060 0.000 2.639 50 F HA 0.370 4.912 4.527 0.026 0.000 0.300 50 F C 0.143 175.932 175.800 -0.018 0.000 1.109 50 F CA -0.261 57.720 58.000 -0.032 0.000 1.335 50 F CB 0.754 39.741 39.000 -0.022 0.000 1.014 50 F HN 0.286 nan 8.300 nan 0.000 0.537 51 V N 0.972 120.898 119.914 0.020 0.000 2.384 51 V HA 0.627 4.762 4.120 0.025 0.000 0.287 51 V C 0.388 176.475 176.094 -0.012 0.000 1.020 51 V CA -1.562 60.750 62.300 0.019 0.000 0.850 51 V CB 1.083 32.910 31.823 0.007 0.000 0.987 51 V HN 0.191 nan 8.190 nan 0.000 0.436 52 A N 3.858 126.677 122.820 -0.000 0.000 2.546 52 A HA 0.497 4.832 4.320 0.025 0.000 0.243 52 A C 1.541 179.112 177.584 -0.021 0.000 1.063 52 A CA 0.884 52.915 52.037 -0.010 0.000 0.757 52 A CB -0.490 18.509 19.000 -0.000 0.000 0.991 52 A HN 2.187 nan 8.150 nan 0.000 0.503 53 G N 1.794 110.578 108.800 -0.028 0.000 2.217 53 G HA2 -0.196 3.779 3.960 0.025 0.000 0.246 53 G HA3 -0.196 3.779 3.960 0.025 0.000 0.246 53 G C -0.082 174.793 174.900 -0.042 0.000 0.990 53 G CA 0.484 45.565 45.100 -0.031 0.000 0.627 53 G HN 0.918 nan 8.290 nan 0.000 0.522 54 E N 0.501 120.672 120.200 -0.049 0.000 2.210 54 E HA 0.684 5.048 4.350 0.025 0.000 0.266 54 E C 0.433 176.986 176.600 -0.077 0.000 0.883 54 E CA -0.276 56.088 56.400 -0.061 0.000 0.761 54 E CB 1.992 31.659 29.700 -0.054 0.000 1.156 54 E HN 0.592 nan 8.360 nan 0.000 0.412 58 N N 2.588 120.777 118.700 -0.852 0.000 2.295 58 N HA 0.209 4.964 4.740 0.025 0.000 0.221 58 N C -0.101 175.226 175.510 -0.305 0.000 1.129 58 N CA 0.868 53.561 53.050 -0.595 0.000 0.836 58 N CB 0.208 38.200 38.487 -0.824 0.000 1.040 58 N HN 0.596 nan 8.380 nan 0.000 0.494 59 T N -3.369 111.050 114.554 -0.225 0.000 2.887 59 T HA 0.509 4.874 4.350 0.025 0.000 0.292 59 T C -1.567 173.068 174.700 -0.109 0.000 1.087 59 T CA -0.787 61.224 62.100 -0.149 0.000 1.009 59 T CB 2.461 71.247 68.868 -0.136 0.000 1.203 59 T HN -0.055 nan 8.240 nan 0.000 0.518 60 D N -0.711 119.630 120.400 -0.099 0.000 2.319 60 D HA 0.406 5.061 4.640 0.025 0.000 0.237 60 D C 0.998 177.237 176.300 -0.102 0.000 1.353 60 D CA -0.247 53.701 54.000 -0.086 0.000 0.992 60 D CB 0.777 41.523 40.800 -0.090 0.000 1.368 60 D HN 0.769 nan 8.370 nan 0.000 0.564 61 G N 2.780 111.530 108.800 -0.082 0.000 2.511 61 G HA2 -0.204 3.770 3.960 0.025 0.000 0.217 61 G HA3 -0.204 3.770 3.960 0.025 0.000 0.217 61 G C 1.247 176.094 174.900 -0.088 0.000 1.133 61 G CA 0.112 45.162 45.100 -0.083 0.000 0.792 61 G HN 0.484 nan 8.290 nan 0.000 0.539 62 N N 0.734 119.392 118.700 -0.071 0.000 2.132 62 N HA 0.042 4.797 4.740 0.025 0.000 0.187 62 N C 1.919 177.363 175.510 -0.110 0.000 1.038 62 N CA 2.033 55.055 53.050 -0.048 0.000 0.846 62 N CB 0.004 38.491 38.487 -0.000 0.000 1.012 62 N HN 0.358 nan 8.380 nan 0.000 0.429 63 G N -0.286 108.414 108.800 -0.166 0.000 2.352 63 G HA2 -0.237 3.738 3.960 0.025 0.000 0.204 63 G HA3 -0.237 3.738 3.960 0.025 0.000 0.204 63 G C 0.994 175.895 174.900 0.002 0.000 1.004 63 G CA 0.475 45.328 45.100 -0.412 0.000 0.648 63 G HN 0.566 nan 8.290 nan 0.000 0.491 64 H N 1.391 120.481 119.070 0.032 0.000 2.319 64 H HA -0.082 4.488 4.556 0.023 0.000 0.299 64 H C 2.701 178.076 175.328 0.079 0.000 1.092 64 H CA 2.758 58.853 56.048 0.079 0.000 1.302 64 H CB -0.516 29.267 29.762 0.034 0.000 1.373 64 H HN 0.450 nan 8.280 nan 0.000 0.497 65 G N -0.767 108.090 108.800 0.096 0.000 2.408 65 G HA2 -0.199 3.776 3.960 0.025 0.000 0.217 65 G HA3 -0.199 3.776 3.960 0.025 0.000 0.217 65 G C 1.772 176.667 174.900 -0.008 0.000 1.150 65 G CA 1.040 46.163 45.100 0.039 0.000 0.776 65 G HN 0.406 nan 8.290 nan 0.000 0.542 66 T N -0.241 114.300 114.554 -0.021 0.000 2.788 66 T HA -0.118 4.247 4.350 0.025 0.000 0.268 66 T C 2.018 176.695 174.700 -0.038 0.000 1.044 66 T CA 1.205 63.270 62.100 -0.059 0.000 1.139 66 T CB -0.335 68.473 68.868 -0.100 0.000 0.867 66 T HN 0.374 nan 8.240 nan 0.000 0.454 67 H N 0.544 119.583 119.070 -0.053 0.000 2.333 67 H HA 0.024 4.594 4.556 0.024 0.000 0.302 67 H C 2.273 177.533 175.328 -0.113 0.000 1.075 67 H CA 1.225 57.252 56.048 -0.035 0.000 1.348 67 H CB -0.240 29.555 29.762 0.054 0.000 1.393 67 H HN 0.156 nan 8.280 nan 0.000 0.509 68 V N 1.322 121.238 119.914 0.004 0.000 2.343 68 V HA -0.248 3.887 4.120 0.025 0.000 0.247 68 V C 3.022 179.068 176.094 -0.080 0.000 1.051 68 V CA 1.527 63.790 62.300 -0.061 0.000 1.036 68 V CB -1.165 30.596 31.823 -0.104 0.000 0.654 68 V HN 0.540 nan 8.190 nan 0.000 0.451 69 A N 0.472 123.250 122.820 -0.069 0.000 1.978 69 A HA -0.128 4.207 4.320 0.025 0.000 0.220 69 A C 2.366 179.882 177.584 -0.114 0.000 1.170 69 A CA 2.003 53.998 52.037 -0.071 0.000 0.636 69 A CB -1.062 17.902 19.000 -0.060 0.000 0.810 69 A HN 0.552 nan 8.150 nan 0.000 0.448 70 G N -1.661 107.038 108.800 -0.167 0.000 2.421 70 G HA2 -0.030 3.944 3.960 0.025 0.000 0.217 70 G HA3 -0.030 3.944 3.960 0.025 0.000 0.217 70 G C 1.490 176.273 174.900 -0.196 0.000 1.143 70 G CA 1.436 46.416 45.100 -0.201 0.000 0.784 70 G HN 0.430 nan 8.290 nan 0.000 0.541 71 T N 0.926 115.343 114.554 -0.229 0.000 2.821 71 T HA -0.077 4.288 4.350 0.025 0.000 0.267 71 T C 2.574 177.132 174.700 -0.236 0.000 1.046 71 T CA 1.128 63.054 62.100 -0.290 0.000 1.139 71 T CB -0.117 68.528 68.868 -0.372 0.000 0.871 71 T HN 0.070 nan 8.240 nan 0.000 0.454 72 V N 0.876 120.696 119.914 -0.157 0.000 2.307 72 V HA 0.062 4.196 4.120 0.025 0.000 0.245 72 V C 2.063 178.118 176.094 -0.064 0.000 1.045 72 V CA 1.706 63.953 62.300 -0.089 0.000 1.024 72 V CB -0.516 31.284 31.823 -0.039 0.000 0.651 72 V HN 0.554 nan 8.190 nan 0.000 0.449 73 A N -1.389 121.389 122.820 -0.070 0.000 2.596 73 A HA 0.690 5.025 4.320 0.025 0.000 0.276 73 A C 0.716 178.266 177.584 -0.056 0.000 0.962 73 A CA 0.357 52.367 52.037 -0.046 0.000 1.010 73 A CB -0.218 18.764 19.000 -0.029 0.000 1.220 73 A HN 0.522 nan 8.150 nan 0.000 0.549 74 A N 0.682 123.455 122.820 -0.078 0.000 2.587 74 A HA 0.382 4.717 4.320 0.025 0.000 0.235 74 A C 0.462 178.027 177.584 -0.031 0.000 1.044 74 A CA 0.395 52.392 52.037 -0.066 0.000 0.754 74 A CB -0.284 18.672 19.000 -0.072 0.000 0.968 74 A HN 0.629 nan 8.150 nan 0.000 0.509 75 L N 1.709 122.926 121.223 -0.011 0.000 2.456 75 L HA 0.074 4.428 4.340 0.025 0.000 0.272 75 L C 0.495 177.366 176.870 0.002 0.000 1.189 75 L CA -0.222 54.618 54.840 0.000 0.000 0.846 75 L CB 0.361 42.429 42.059 0.015 0.000 1.111 75 L HN 0.742 nan 8.230 nan 0.000 0.475 76 D N 3.088 123.488 120.400 0.001 0.000 2.365 76 D HA 0.233 4.888 4.640 0.025 0.000 0.237 76 D C -0.508 175.794 176.300 0.002 0.000 1.190 76 D CA -0.082 53.918 54.000 -0.000 0.000 0.867 76 D CB 0.260 41.059 40.800 -0.002 0.000 1.050 76 D HN 0.637 nan 8.370 nan 0.000 0.491 77 N N 0.111 118.813 118.700 0.003 0.000 3.575 77 N HA 0.189 4.944 4.740 0.025 0.000 0.343 77 N C -0.462 175.050 175.510 0.003 0.000 1.574 77 N CA -0.479 52.575 53.050 0.006 0.000 0.832 77 N CB -0.008 38.489 38.487 0.016 0.000 2.151 77 N HN 0.007 nan 8.380 nan 0.000 0.552 78 T N -3.742 110.815 114.554 0.006 0.000 3.269 78 T HA 0.413 4.778 4.350 0.025 0.000 0.269 78 T C -0.229 174.471 174.700 -0.001 0.000 0.993 78 T CA -0.100 62.001 62.100 0.001 0.000 0.909 78 T CB -0.863 68.007 68.868 0.002 0.000 1.115 78 T HN 0.708 nan 8.240 nan 0.000 0.543 79 T N -0.685 113.868 114.554 -0.002 0.000 2.864 79 T HA 0.622 4.987 4.350 0.025 0.000 0.299 79 T C 0.699 175.360 174.700 -0.065 0.000 1.166 79 T CA 0.825 62.919 62.100 -0.009 0.000 1.007 79 T CB 1.133 70.029 68.868 0.047 0.000 1.219 79 T HN 0.942 nan 8.240 nan 0.000 0.506 80 G N 1.415 110.079 108.800 -0.226 0.000 2.556 80 G HA2 -0.162 3.812 3.960 0.025 0.000 0.283 80 G HA3 -0.162 3.812 3.960 0.025 0.000 0.283 80 G C 0.275 174.888 174.900 -0.480 0.000 1.177 80 G CA 0.876 45.561 45.100 -0.691 0.000 0.978 80 G HN 1.836 nan 8.290 nan 0.000 0.554 81 V N -2.279 117.464 119.914 -0.285 0.000 3.285 81 V HA 0.949 5.084 4.120 0.025 0.000 0.302 81 V C -0.076 175.985 176.094 -0.056 0.000 1.247 81 V CA -0.063 62.159 62.300 -0.131 0.000 1.035 81 V CB 1.596 33.346 31.823 -0.121 0.000 1.223 81 V HN 2.111 nan 8.190 nan 0.000 0.475 82 L N 0.718 121.917 121.223 -0.040 0.000 2.470 82 L HA 0.932 5.287 4.340 0.025 0.000 0.268 82 L C 0.047 176.893 176.870 -0.039 0.000 0.964 82 L CA 0.373 55.197 54.840 -0.028 0.000 0.839 82 L CB 1.323 43.376 42.059 -0.011 0.000 1.276 82 L HN 1.128 nan 8.230 nan 0.000 0.403 83 G N 2.607 111.380 108.800 -0.045 0.000 2.528 83 G HA2 0.444 4.419 3.960 0.025 0.000 0.289 83 G HA3 0.444 4.419 3.960 0.025 0.000 0.289 83 G C 0.649 175.527 174.900 -0.038 0.000 1.192 83 G CA -0.189 44.871 45.100 -0.065 0.000 0.921 83 G HN 0.593 nan 8.290 nan 0.000 0.512 84 V N 0.540 120.426 119.914 -0.047 0.000 2.407 84 V HA 0.043 4.178 4.120 0.025 0.000 0.248 84 V C 1.863 177.968 176.094 0.018 0.000 1.055 84 V CA 2.215 64.514 62.300 -0.002 0.000 1.049 84 V CB -0.471 31.351 31.823 -0.002 0.000 0.662 84 V HN 0.864 nan 8.190 nan 0.000 0.455 85 A N 0.038 122.863 122.820 0.009 0.000 3.216 85 A HA 0.554 4.888 4.320 0.025 0.000 0.321 85 A C -1.835 175.759 177.584 0.016 0.000 1.042 85 A CA -0.811 51.242 52.037 0.027 0.000 0.838 85 A CB 0.490 19.512 19.000 0.036 0.000 1.136 85 A HN 0.288 nan 8.150 nan 0.000 0.483 86 P HA 0.026 nan 4.420 nan 0.000 0.245 86 P C 0.797 178.101 177.300 0.006 0.000 1.212 86 P CA 0.841 63.941 63.100 0.001 0.000 0.774 86 P CB 0.496 32.195 31.700 -0.002 0.000 0.999 87 S N -0.457 115.254 115.700 0.017 0.000 2.540 87 S HA 0.104 4.588 4.470 0.025 0.000 0.218 87 S C 0.966 175.582 174.600 0.027 0.000 0.977 87 S CA -0.399 57.812 58.200 0.019 0.000 0.918 87 S CB -0.347 62.867 63.200 0.024 0.000 0.806 87 S HN 0.055 nan 8.310 nan 0.000 0.496 88 V N 0.894 120.828 119.914 0.032 0.000 3.178 88 V HA 0.309 4.444 4.120 0.025 0.000 0.306 88 V C 0.178 176.295 176.094 0.038 0.000 1.107 88 V CA -0.480 61.849 62.300 0.047 0.000 1.195 88 V CB 0.526 32.384 31.823 0.057 0.000 0.993 88 V HN 0.161 nan 8.190 nan 0.000 0.493 89 S N 4.469 120.211 115.700 0.070 0.000 2.439 89 S HA 0.516 5.001 4.470 0.025 0.000 0.282 89 S C -0.398 174.226 174.600 0.040 0.000 1.170 89 S CA -0.304 57.920 58.200 0.040 0.000 1.054 89 S CB 0.602 63.892 63.200 0.150 0.000 0.956 89 S HN 0.806 nan 8.310 nan 0.000 0.490 90 L N 5.426 126.579 121.223 -0.117 0.000 2.264 90 L HA 0.531 4.886 4.340 0.025 0.000 0.289 90 L C -1.587 175.155 176.870 -0.213 0.000 1.044 90 L CA -0.292 54.515 54.840 -0.055 0.000 0.807 90 L CB 0.128 42.159 42.059 -0.046 0.000 1.192 90 L HN 0.523 nan 8.230 nan 0.000 0.425 91 Y N 3.822 124.175 120.300 0.088 0.000 2.364 91 Y HA 0.712 5.277 4.550 0.025 0.000 0.340 91 Y C 0.296 176.232 175.900 0.059 0.000 0.975 91 Y CA -0.791 57.366 58.100 0.095 0.000 1.089 91 Y CB 1.891 40.464 38.460 0.188 0.000 1.192 91 Y HN 0.710 nan 8.280 nan 0.000 0.454 92 A N 3.129 126.039 122.820 0.149 0.000 2.249 92 A HA 0.663 4.998 4.320 0.025 0.000 0.314 92 A C -1.090 176.501 177.584 0.011 0.000 1.290 92 A CA -0.588 51.522 52.037 0.120 0.000 0.893 92 A CB 0.060 19.178 19.000 0.197 0.000 1.165 92 A HN 0.547 nan 8.150 nan 0.000 0.530 93 V N 4.101 124.020 119.914 0.008 0.000 2.275 93 V HA 0.207 4.342 4.120 0.025 0.000 0.272 93 V C 0.397 176.518 176.094 0.045 0.000 1.028 93 V CA -0.591 61.675 62.300 -0.056 0.000 0.810 93 V CB 0.916 32.741 31.823 0.003 0.000 1.043 93 V HN 0.897 nan 8.190 nan 0.000 0.453 94 K N 3.700 124.114 120.400 0.023 0.000 2.336 94 K HA 0.242 4.577 4.320 0.025 0.000 0.290 94 K C 0.684 177.351 176.600 0.111 0.000 1.067 94 K CA 0.001 56.318 56.287 0.049 0.000 0.962 94 K CB 0.747 33.251 32.500 0.007 0.000 1.008 94 K HN 0.649 nan 8.250 nan 0.000 0.467 95 V N 2.560 122.544 119.914 0.116 0.000 3.432 95 V HA 0.312 4.447 4.120 0.025 0.000 0.298 95 V C -0.128 176.007 176.094 0.069 0.000 1.464 95 V CA -0.394 61.983 62.300 0.128 0.000 1.046 95 V CB -0.197 31.695 31.823 0.116 0.000 0.887 95 V HN 0.461 nan 8.190 nan 0.000 0.441 96 L N 2.522 123.773 121.223 0.047 0.000 2.362 96 L HA 0.598 4.953 4.340 0.025 0.000 0.271 96 L C -0.093 176.779 176.870 0.003 0.000 1.002 96 L CA -0.765 54.083 54.840 0.013 0.000 0.818 96 L CB 2.076 44.135 42.059 -0.000 0.000 1.298 96 L HN 0.359 nan 8.230 nan 0.000 0.420 97 N N -0.215 118.477 118.700 -0.014 0.000 2.322 97 N HA 0.079 4.834 4.740 0.025 0.000 0.270 97 N C 0.726 176.221 175.510 -0.025 0.000 1.286 97 N CA -0.454 52.585 53.050 -0.019 0.000 0.948 97 N CB 0.253 38.727 38.487 -0.023 0.000 1.164 97 N HN 0.460 nan 8.380 nan 0.000 0.551 98 S N -1.312 114.371 115.700 -0.028 0.000 2.407 98 S HA -0.130 4.354 4.470 0.025 0.000 0.235 98 S C 1.087 175.669 174.600 -0.030 0.000 1.036 98 S CA 1.462 59.644 58.200 -0.030 0.000 1.013 98 S CB -0.588 62.594 63.200 -0.031 0.000 0.820 98 S HN 0.648 nan 8.310 nan 0.000 0.476 99 S N -0.241 115.438 115.700 -0.034 0.000 2.605 99 S HA 0.389 4.874 4.470 0.025 0.000 0.217 99 S C 1.240 175.804 174.600 -0.059 0.000 0.958 99 S CA 0.403 58.580 58.200 -0.039 0.000 0.919 99 S CB 0.481 63.659 63.200 -0.037 0.000 0.780 99 S HN 0.715 nan 8.310 nan 0.000 0.507 100 G N 1.881 110.641 108.800 -0.067 0.000 2.147 100 G HA2 -0.243 3.732 3.960 0.025 0.000 0.244 100 G HA3 -0.243 3.732 3.960 0.025 0.000 0.244 100 G C 0.059 174.895 174.900 -0.107 0.000 1.005 100 G CA 0.368 45.400 45.100 -0.114 0.000 0.713 100 G HN 0.794 nan 8.290 nan 0.000 0.515 101 S N -0.996 114.660 115.700 -0.073 0.000 2.566 101 S HA 0.953 5.438 4.470 0.025 0.000 0.298 101 S C 0.141 174.707 174.600 -0.058 0.000 1.083 101 S CA 0.667 58.824 58.200 -0.071 0.000 0.978 101 S CB 2.354 65.510 63.200 -0.072 0.000 1.073 101 S HN 1.836 nan 8.310 nan 0.000 0.491 102 G N 1.034 109.792 108.800 -0.070 0.000 2.695 102 G HA2 0.607 4.582 3.960 0.025 0.000 0.290 102 G HA3 0.607 4.582 3.960 0.025 0.000 0.290 102 G C -0.817 174.013 174.900 -0.117 0.000 1.410 102 G CA -0.429 44.636 45.100 -0.059 0.000 0.844 102 G HN 1.241 nan 8.290 nan 0.000 0.478 103 S N -0.893 114.749 115.700 -0.095 0.000 2.687 103 S HA 0.423 4.908 4.470 0.025 0.000 0.283 103 S C 0.684 175.226 174.600 -0.098 0.000 1.170 103 S CA -0.585 57.517 58.200 -0.163 0.000 1.008 103 S CB 1.101 64.262 63.200 -0.065 0.000 1.026 103 S HN 0.463 nan 8.310 nan 0.000 0.541 104 Y N 1.407 121.712 120.300 0.008 0.000 2.181 104 Y HA -0.124 4.441 4.550 0.025 0.000 0.288 104 Y C 3.128 179.025 175.900 -0.005 0.000 1.146 104 Y CA 1.441 59.545 58.100 0.006 0.000 1.164 104 Y CB -1.148 37.313 38.460 0.000 0.000 0.982 104 Y HN 0.845 nan 8.280 nan 0.000 0.515 105 S N -1.097 114.693 115.700 0.150 0.000 2.428 105 S HA -0.040 4.445 4.470 0.025 0.000 0.230 105 S C 2.391 177.000 174.600 0.015 0.000 1.014 105 S CA 0.720 58.960 58.200 0.067 0.000 0.957 105 S CB -1.076 62.158 63.200 0.056 0.000 0.784 105 S HN 0.425 nan 8.310 nan 0.000 0.499 106 G N 2.258 111.079 108.800 0.035 0.000 2.418 106 G HA2 -0.061 3.914 3.960 0.025 0.000 0.217 106 G HA3 -0.061 3.914 3.960 0.025 0.000 0.217 106 G C 1.374 176.267 174.900 -0.013 0.000 1.158 106 G CA 0.934 46.060 45.100 0.044 0.000 0.771 106 G HN 0.546 nan 8.290 nan 0.000 0.545 107 I N 0.311 120.896 120.570 0.025 0.000 2.142 107 I HA -0.166 4.019 4.170 0.025 0.000 0.240 107 I C 2.816 178.926 176.117 -0.011 0.000 1.078 107 I CA 0.563 61.884 61.300 0.036 0.000 1.343 107 I CB -0.416 37.642 38.000 0.097 0.000 1.046 107 I HN 0.021 nan 8.210 nan 0.000 0.405 108 V N 0.411 120.321 119.914 -0.006 0.000 2.252 108 V HA -0.341 3.794 4.120 0.025 0.000 0.249 108 V C 2.575 178.583 176.094 -0.145 0.000 1.056 108 V CA 2.381 64.655 62.300 -0.043 0.000 1.022 108 V CB -0.800 31.010 31.823 -0.023 0.000 0.641 108 V HN 0.395 nan 8.190 nan 0.000 0.445 109 S N 0.421 115.960 115.700 -0.269 0.000 2.374 109 S HA -0.202 4.283 4.470 0.025 0.000 0.227 109 S C 2.053 176.146 174.600 -0.845 0.000 1.037 109 S CA 1.580 59.407 58.200 -0.622 0.000 1.024 109 S CB -0.851 61.782 63.200 -0.945 0.000 0.861 109 S HN 0.735 nan 8.310 nan 0.000 0.456 110 G N 1.323 109.750 108.800 -0.622 0.000 2.418 110 G HA2 -0.127 3.847 3.960 0.025 0.000 0.217 110 G HA3 -0.127 3.847 3.960 0.025 0.000 0.217 110 G C 1.347 176.268 174.900 0.035 0.000 1.158 110 G CA 0.681 45.678 45.100 -0.173 0.000 0.771 110 G HN 0.494 nan 8.290 nan 0.000 0.545 111 I N 0.502 121.069 120.570 -0.004 0.000 2.179 111 I HA -0.146 4.039 4.170 0.025 0.000 0.242 111 I C 2.766 178.909 176.117 0.042 0.000 1.088 111 I CA 1.297 62.624 61.300 0.045 0.000 1.357 111 I CB -0.290 37.725 38.000 0.025 0.000 1.051 111 I HN 0.239 nan 8.210 nan 0.000 0.409 112 E N -0.126 120.069 120.200 -0.009 0.000 2.077 112 E HA -0.287 4.078 4.350 0.025 0.000 0.193 112 E C 1.914 178.538 176.600 0.041 0.000 0.989 112 E CA 1.544 57.939 56.400 -0.009 0.000 0.800 112 E CB -0.260 29.413 29.700 -0.045 0.000 0.746 112 E HN 0.556 nan 8.360 nan 0.000 0.452 113 W N 1.360 122.606 121.300 -0.091 0.000 2.342 113 W HA -0.234 4.440 4.660 0.023 0.000 0.297 113 W C 2.270 178.782 176.519 -0.011 0.000 1.213 113 W CA 2.043 59.395 57.345 0.011 0.000 1.251 113 W CB -0.062 29.508 29.460 0.184 0.000 1.136 113 W HN 0.031 nan 8.180 nan 0.000 0.526 114 A N -0.673 122.300 122.820 0.254 0.000 1.898 114 A HA -0.094 4.241 4.320 0.025 0.000 0.214 114 A C 1.874 179.401 177.584 -0.096 0.000 1.183 114 A CA 1.972 54.078 52.037 0.115 0.000 0.622 114 A CB -1.251 17.879 19.000 0.216 0.000 0.824 114 A HN 0.265 nan 8.150 nan 0.000 0.444 115 T N -0.093 114.428 114.554 -0.055 0.000 2.708 115 T HA -0.131 4.234 4.350 0.025 0.000 0.266 115 T C 1.957 176.565 174.700 -0.152 0.000 1.037 115 T CA 1.999 64.051 62.100 -0.081 0.000 1.146 115 T CB -0.628 68.214 68.868 -0.043 0.000 0.865 115 T HN 0.472 nan 8.240 nan 0.000 0.435 116 T N 2.161 116.600 114.554 -0.191 0.000 2.833 116 T HA -0.040 4.324 4.350 0.025 0.000 0.269 116 T C 1.572 176.063 174.700 -0.348 0.000 1.054 116 T CA 0.775 62.734 62.100 -0.235 0.000 1.135 116 T CB -0.213 68.519 68.868 -0.226 0.000 0.869 116 T HN 0.384 nan 8.240 nan 0.000 0.466 117 N N 0.459 118.836 118.700 -0.538 0.000 2.276 117 N HA 0.165 4.920 4.740 0.025 0.000 0.212 117 N C 1.004 176.244 175.510 -0.450 0.000 1.127 117 N CA 0.303 52.961 53.050 -0.652 0.000 0.834 117 N CB 0.583 38.293 38.487 -1.295 0.000 1.014 117 N HN 0.473 nan 8.380 nan 0.000 0.491 118 G N 1.678 110.299 108.800 -0.300 0.000 2.273 118 G HA2 -0.259 3.716 3.960 0.025 0.000 0.280 118 G HA3 -0.259 3.716 3.960 0.025 0.000 0.280 118 G C 0.340 175.129 174.900 -0.186 0.000 1.047 118 G CA -0.063 44.919 45.100 -0.198 0.000 0.869 118 G HN 0.145 nan 8.290 nan 0.000 0.502 119 M N 0.236 119.718 119.600 -0.198 0.000 2.252 119 M HA 0.152 4.647 4.480 0.025 0.000 0.333 119 M C 1.160 177.435 176.300 -0.042 0.000 1.111 119 M CA 0.232 55.460 55.300 -0.120 0.000 1.140 119 M CB 0.194 32.760 32.600 -0.056 0.000 1.538 119 M HN 0.148 nan 8.290 nan 0.000 0.448 120 D N 1.104 121.503 120.400 -0.001 0.000 2.271 120 D HA 0.107 4.761 4.640 0.025 0.000 0.206 120 D C 0.079 176.407 176.300 0.047 0.000 0.967 120 D CA 0.889 54.902 54.000 0.023 0.000 0.867 120 D CB 0.657 41.478 40.800 0.034 0.000 0.960 120 D HN 0.295 nan 8.370 nan 0.000 0.509 121 V N 1.350 121.301 119.914 0.062 0.000 2.808 121 V HA 0.374 4.509 4.120 0.025 0.000 0.308 121 V C -0.500 175.646 176.094 0.087 0.000 1.099 121 V CA -0.740 61.606 62.300 0.077 0.000 0.920 121 V CB 2.983 34.853 31.823 0.078 0.000 1.014 121 V HN -0.125 nan 8.190 nan 0.000 0.425 122 I N 3.382 124.006 120.570 0.089 0.000 2.389 122 I HA 0.412 4.597 4.170 0.025 0.000 0.288 122 I C -0.325 175.847 176.117 0.091 0.000 0.999 122 I CA -0.353 61.007 61.300 0.098 0.000 1.129 122 I CB 1.764 39.822 38.000 0.097 0.000 1.288 122 I HN 0.702 nan 8.210 nan 0.000 0.444 123 N N 7.250 126.006 118.700 0.093 0.000 2.425 123 N HA 0.481 5.236 4.740 0.025 0.000 0.268 123 N C -1.100 174.465 175.510 0.091 0.000 0.991 123 N CA -0.408 52.692 53.050 0.083 0.000 0.931 123 N CB 0.897 39.426 38.487 0.071 0.000 1.130 123 N HN 0.483 nan 8.380 nan 0.000 0.493 124 M N 2.500 122.155 119.600 0.090 0.000 2.027 124 M HA 0.217 4.712 4.480 0.025 0.000 0.329 124 M C -0.489 175.874 176.300 0.105 0.000 0.971 124 M CA -0.415 54.945 55.300 0.100 0.000 0.933 124 M CB 1.283 33.944 32.600 0.101 0.000 1.392 124 M HN 0.421 nan 8.290 nan 0.000 0.394 125 S N 4.889 120.668 115.700 0.131 0.000 3.965 125 S HA 0.480 4.965 4.470 0.025 0.000 0.195 125 S C -0.554 174.162 174.600 0.194 0.000 1.449 125 S CA -0.570 57.730 58.200 0.167 0.000 0.965 125 S CB -0.807 62.505 63.200 0.186 0.000 1.459 125 S HN 0.559 nan 8.310 nan 0.000 0.476 126 L N -1.886 119.406 121.223 0.114 0.000 2.775 126 L HA 1.071 5.425 4.340 0.025 0.000 0.263 126 L C -0.479 176.429 176.870 0.063 0.000 1.017 126 L CA -0.756 54.125 54.840 0.068 0.000 0.891 126 L CB 0.959 43.056 42.059 0.064 0.000 1.482 126 L HN 0.191 nan 8.230 nan 0.000 0.410 127 G N -1.691 107.139 108.800 0.049 0.000 2.547 127 G HA2 0.752 4.727 3.960 0.025 0.000 0.291 127 G HA3 0.752 4.727 3.960 0.025 0.000 0.291 127 G C -1.371 173.572 174.900 0.072 0.000 1.471 127 G CA -0.062 45.077 45.100 0.065 0.000 0.798 127 G HN 1.230 nan 8.290 nan 0.000 0.504 128 G N -1.730 107.142 108.800 0.119 0.000 2.682 128 G HA2 0.714 4.688 3.960 0.025 0.000 0.290 128 G HA3 0.714 4.688 3.960 0.025 0.000 0.290 128 G C 0.684 175.688 174.900 0.173 0.000 1.425 128 G CA 0.391 45.566 45.100 0.125 0.000 0.807 128 G HN 1.602 nan 8.290 nan 0.000 0.482 129 A N -0.608 122.298 122.820 0.144 0.000 2.066 129 A HA 0.239 4.574 4.320 0.025 0.000 0.218 129 A C 2.219 179.939 177.584 0.227 0.000 1.157 129 A CA 2.717 54.849 52.037 0.158 0.000 0.670 129 A CB -0.240 18.815 19.000 0.092 0.000 0.804 129 A HN 1.563 nan 8.150 nan 0.000 0.453 130 S N -2.570 113.206 115.700 0.128 0.000 2.619 130 S HA 0.451 4.936 4.470 0.025 0.000 0.238 130 S C 1.156 175.341 174.600 -0.692 0.000 1.068 130 S CA 1.361 59.456 58.200 -0.176 0.000 0.926 130 S CB -0.466 62.678 63.200 -0.092 0.000 0.864 130 S HN 2.053 nan 8.310 nan 0.000 0.493 131 G N 1.149 109.725 108.800 -0.373 0.000 2.752 131 G HA2 0.055 4.030 3.960 0.025 0.000 0.234 131 G HA3 0.055 4.030 3.960 0.025 0.000 0.234 131 G C -0.220 174.294 174.900 -0.644 0.000 1.367 131 G CA 0.088 44.920 45.100 -0.447 0.000 0.879 131 G HN 1.984 nan 8.290 nan 0.000 0.563 132 S N -3.585 111.873 115.700 -0.404 0.000 2.615 132 S HA 0.725 5.210 4.470 0.025 0.000 0.269 132 S C 0.937 175.418 174.600 -0.198 0.000 1.161 132 S CA 0.710 58.673 58.200 -0.395 0.000 0.817 132 S CB 1.263 64.123 63.200 -0.566 0.000 1.131 132 S HN 1.502 nan 8.310 nan 0.000 0.467 133 T N 1.653 116.105 114.554 -0.170 0.000 2.684 133 T HA -0.041 4.324 4.350 0.025 0.000 0.267 133 T C 2.160 176.783 174.700 -0.128 0.000 1.036 133 T CA 1.982 64.005 62.100 -0.127 0.000 1.148 133 T CB -0.972 67.840 68.868 -0.095 0.000 0.863 133 T HN 0.945 nan 8.240 nan 0.000 0.436 134 A N 1.127 123.881 122.820 -0.110 0.000 1.933 134 A HA -0.013 4.322 4.320 0.025 0.000 0.218 134 A C 2.310 179.837 177.584 -0.094 0.000 1.175 134 A CA 1.689 53.674 52.037 -0.086 0.000 0.628 134 A CB -0.690 18.277 19.000 -0.054 0.000 0.814 134 A HN 0.508 nan 8.150 nan 0.000 0.444 135 M N -0.687 118.857 119.600 -0.094 0.000 2.099 135 M HA -0.151 4.344 4.480 0.025 0.000 0.262 135 M C 2.164 178.346 176.300 -0.198 0.000 1.067 135 M CA 2.334 57.603 55.300 -0.052 0.000 1.124 135 M CB -0.151 32.491 32.600 0.071 0.000 1.353 135 M HN 0.378 nan 8.290 nan 0.000 0.410 136 K N 0.056 120.201 120.400 -0.425 0.000 2.063 136 K HA -0.233 4.102 4.320 0.025 0.000 0.208 136 K C 1.809 178.169 176.600 -0.399 0.000 1.048 136 K CA 2.119 57.912 56.287 -0.823 0.000 0.928 136 K CB -0.136 31.924 32.500 -0.733 0.000 0.713 136 K HN 0.535 nan 8.250 nan 0.000 0.442 137 Q N -0.467 119.195 119.800 -0.231 0.000 2.079 137 Q HA -0.085 4.270 4.340 0.025 0.000 0.200 137 Q C 2.219 178.157 176.000 -0.103 0.000 0.974 137 Q CA 1.360 57.081 55.803 -0.136 0.000 0.840 137 Q CB -0.178 28.502 28.738 -0.097 0.000 0.898 137 Q HN 0.460 nan 8.270 nan 0.000 0.430 138 A N 0.973 123.735 122.820 -0.096 0.000 1.902 138 A HA -0.158 4.177 4.320 0.025 0.000 0.217 138 A C 2.398 179.961 177.584 -0.035 0.000 1.181 138 A CA 1.750 53.754 52.037 -0.055 0.000 0.623 138 A CB -0.960 18.017 19.000 -0.040 0.000 0.818 138 A HN 0.317 nan 8.150 nan 0.000 0.443 139 V N -1.650 118.232 119.914 -0.054 0.000 2.427 139 V HA -0.202 3.933 4.120 0.025 0.000 0.248 139 V C 1.832 177.937 176.094 0.019 0.000 1.051 139 V CA 2.349 64.646 62.300 -0.005 0.000 1.048 139 V CB -1.044 30.790 31.823 0.018 0.000 0.666 139 V HN 0.360 nan 8.190 nan 0.000 0.456 140 D N 1.052 121.435 120.400 -0.028 0.000 2.097 140 D HA -0.154 4.500 4.640 0.025 0.000 0.197 140 D C 2.148 178.478 176.300 0.051 0.000 0.984 140 D CA 1.921 55.936 54.000 0.026 0.000 0.826 140 D CB -0.551 40.229 40.800 -0.033 0.000 0.973 140 D HN 0.565 nan 8.370 nan 0.000 0.460 141 N N 0.560 119.264 118.700 0.006 0.000 2.104 141 N HA -0.141 4.614 4.740 0.025 0.000 0.190 141 N C 1.552 177.073 175.510 0.018 0.000 1.024 141 N CA 1.806 54.857 53.050 0.002 0.000 0.853 141 N CB -0.231 38.244 38.487 -0.020 0.000 1.008 141 N HN 0.091 nan 8.380 nan 0.000 0.424 142 A N -0.583 122.259 122.820 0.036 0.000 1.877 142 A HA -0.163 4.172 4.320 0.025 0.000 0.216 142 A C 2.262 179.906 177.584 0.099 0.000 1.186 142 A CA 1.407 53.474 52.037 0.050 0.000 0.620 142 A CB -1.336 17.699 19.000 0.058 0.000 0.822 142 A HN 0.599 nan 8.150 nan 0.000 0.443 143 Y N 0.313 120.609 120.300 -0.008 0.000 2.181 143 Y HA -0.128 4.440 4.550 0.031 0.000 0.288 143 Y C 2.613 178.508 175.900 -0.008 0.000 1.146 143 Y CA 1.365 59.464 58.100 -0.001 0.000 1.164 143 Y CB -0.173 38.290 38.460 0.006 0.000 0.982 143 Y HN 0.337 nan 8.280 nan 0.000 0.515 144 A N 0.517 123.322 122.820 -0.025 0.000 2.015 144 A HA -0.122 4.213 4.320 0.025 0.000 0.219 144 A C 2.029 179.550 177.584 -0.106 0.000 1.163 144 A CA 1.224 53.194 52.037 -0.112 0.000 0.646 144 A CB -0.441 18.535 19.000 -0.041 0.000 0.806 144 A HN 0.504 nan 8.150 nan 0.000 0.448 145 R N -1.191 119.270 120.500 -0.065 0.000 2.313 145 R HA 0.168 4.523 4.340 0.025 0.000 0.199 145 R C 1.150 177.408 176.300 -0.069 0.000 0.958 145 R CA 0.574 56.636 56.100 -0.062 0.000 1.047 145 R CB -0.073 30.199 30.300 -0.046 0.000 0.955 145 R HN 0.675 nan 8.270 nan 0.000 0.481 146 G N 0.346 109.089 108.800 -0.094 0.000 2.184 146 G HA2 -0.225 3.750 3.960 0.025 0.000 0.206 146 G HA3 -0.225 3.750 3.960 0.025 0.000 0.206 146 G C 0.146 175.033 174.900 -0.022 0.000 0.995 146 G CA -0.283 44.769 45.100 -0.080 0.000 0.651 146 G HN 0.109 nan 8.290 nan 0.000 0.511 147 V N 1.426 121.352 119.914 0.020 0.000 2.583 147 V HA 0.471 4.606 4.120 0.025 0.000 0.287 147 V C 1.082 177.262 176.094 0.143 0.000 1.051 147 V CA -0.541 61.798 62.300 0.065 0.000 1.010 147 V CB 1.783 33.642 31.823 0.061 0.000 0.988 147 V HN 0.234 nan 8.190 nan 0.000 0.478 148 V N 5.863 125.851 119.914 0.124 0.000 2.432 148 V HA 0.245 4.379 4.120 0.025 0.000 0.271 148 V C 0.052 176.218 176.094 0.121 0.000 1.046 148 V CA -0.213 62.179 62.300 0.153 0.000 0.945 148 V CB 1.338 33.228 31.823 0.112 0.000 0.992 148 V HN 0.616 nan 8.190 nan 0.000 0.471 149 V N 6.227 126.206 119.914 0.108 0.000 2.384 149 V HA 0.535 4.670 4.120 0.025 0.000 0.287 149 V C -0.199 175.917 176.094 0.036 0.000 1.020 149 V CA -0.504 61.836 62.300 0.067 0.000 0.850 149 V CB 1.745 33.605 31.823 0.061 0.000 0.987 149 V HN 0.595 nan 8.190 nan 0.000 0.436 150 V N 3.538 123.484 119.914 0.052 0.000 2.588 150 V HA 0.945 5.080 4.120 0.025 0.000 0.304 150 V C 0.071 176.197 176.094 0.054 0.000 1.042 150 V CA -0.427 61.900 62.300 0.046 0.000 0.877 150 V CB 1.742 33.599 31.823 0.056 0.000 0.996 150 V HN 1.046 nan 8.190 nan 0.000 0.425 151 A N 3.007 125.853 122.820 0.043 0.000 2.498 151 A HA 0.943 5.278 4.320 0.025 0.000 0.298 151 A C -0.101 177.509 177.584 0.043 0.000 1.075 151 A CA -0.324 51.743 52.037 0.051 0.000 0.714 151 A CB 1.632 20.661 19.000 0.049 0.000 1.299 151 A HN 1.588 nan 8.150 nan 0.000 0.407 152 A N 0.654 123.510 122.820 0.059 0.000 2.520 152 A HA 0.477 4.812 4.320 0.025 0.000 0.245 152 A C 1.420 179.018 177.584 0.023 0.000 1.072 152 A CA 0.463 52.536 52.037 0.059 0.000 0.761 152 A CB -0.214 18.836 19.000 0.084 0.000 1.004 152 A HN 2.183 nan 8.150 nan 0.000 0.499 153 A N 2.535 125.360 122.820 0.009 0.000 2.019 153 A HA 0.414 4.748 4.320 0.025 0.000 0.219 153 A C 1.483 179.049 177.584 -0.031 0.000 1.164 153 A CA 1.704 53.719 52.037 -0.036 0.000 0.644 153 A CB -0.775 18.195 19.000 -0.051 0.000 0.805 153 A HN 2.822 nan 8.150 nan 0.000 0.449 154 G N -1.859 106.952 108.800 0.017 0.000 2.465 154 G HA2 0.085 4.060 3.960 0.025 0.000 0.681 154 G HA3 0.085 4.060 3.960 0.025 0.000 0.681 154 G C -0.828 174.117 174.900 0.075 0.000 1.340 154 G CA -0.291 44.822 45.100 0.022 0.000 0.884 154 G HN 0.174 nan 8.290 nan 0.000 0.650 155 N N 0.334 119.080 118.700 0.077 0.000 2.538 155 N HA 0.268 5.022 4.740 0.025 0.000 0.291 155 N C 1.020 176.602 175.510 0.120 0.000 1.323 155 N CA 0.170 53.309 53.050 0.147 0.000 0.934 155 N CB 1.212 39.716 38.487 0.028 0.000 1.255 155 N HN 0.358 nan 8.380 nan 0.000 0.509 156 S N -0.413 115.332 115.700 0.075 0.000 2.577 156 S HA 0.273 4.757 4.470 0.025 0.000 0.219 156 S C 1.265 175.894 174.600 0.049 0.000 0.962 156 S CA 0.053 58.282 58.200 0.048 0.000 0.921 156 S CB 0.215 63.424 63.200 0.015 0.000 0.789 156 S HN 0.674 nan 8.310 nan 0.000 0.497 157 G N 2.989 111.828 108.800 0.064 0.000 2.633 157 G HA2 -0.278 3.697 3.960 0.025 0.000 0.263 157 G HA3 -0.278 3.697 3.960 0.025 0.000 0.263 157 G C -0.441 174.471 174.900 0.021 0.000 1.310 157 G CA 0.014 45.138 45.100 0.040 0.000 0.914 157 G HN 0.641 nan 8.290 nan 0.000 0.569 158 N N -1.500 117.232 118.700 0.054 0.000 2.402 158 N HA 0.730 5.485 4.740 0.025 0.000 0.294 158 N C -0.618 174.950 175.510 0.097 0.000 1.203 158 N CA -0.189 52.917 53.050 0.094 0.000 0.838 158 N CB 2.107 40.728 38.487 0.224 0.000 1.306 158 N HN 1.248 nan 8.380 nan 0.000 0.510 159 S N -0.507 115.259 115.700 0.111 0.000 2.548 159 S HA 0.530 5.015 4.470 0.025 0.000 0.168 159 S C 0.184 174.833 174.600 0.081 0.000 1.068 159 S CA 0.186 58.436 58.200 0.083 0.000 1.129 159 S CB -1.287 61.947 63.200 0.057 0.000 1.435 159 S HN 1.388 nan 8.310 nan 0.000 0.410 160 G N 3.047 111.895 108.800 0.081 0.000 2.527 160 G HA2 -0.258 3.716 3.960 0.025 0.000 0.268 160 G HA3 -0.258 3.716 3.960 0.025 0.000 0.268 160 G C 0.654 175.560 174.900 0.010 0.000 1.175 160 G CA 0.207 45.330 45.100 0.038 0.000 0.962 160 G HN 1.360 nan 8.290 nan 0.000 0.560 161 S N 0.892 116.573 115.700 -0.032 0.000 2.605 161 S HA 0.318 4.803 4.470 0.025 0.000 0.217 161 S C 0.876 175.544 174.600 0.114 0.000 0.958 161 S CA 1.012 59.165 58.200 -0.078 0.000 0.919 161 S CB 0.195 63.325 63.200 -0.116 0.000 0.780 161 S HN 0.933 nan 8.310 nan 0.000 0.507 162 T N 4.215 118.843 114.554 0.123 0.000 2.867 162 T HA 0.042 4.407 4.350 0.025 0.000 0.297 162 T C 0.251 175.024 174.700 0.121 0.000 0.989 162 T CA -0.305 61.857 62.100 0.104 0.000 1.159 162 T CB 0.113 69.018 68.868 0.062 0.000 0.928 162 T HN 0.197 nan 8.240 nan 0.000 0.538 163 N N 2.630 121.368 118.700 0.064 0.000 2.452 163 N HA -0.003 4.752 4.740 0.025 0.000 0.266 163 N C 0.932 176.396 175.510 -0.076 0.000 1.209 163 N CA 0.147 53.169 53.050 -0.047 0.000 0.929 163 N CB 0.845 39.306 38.487 -0.043 0.000 1.063 163 N HN 0.798 nan 8.380 nan 0.000 0.472 164 T N 0.934 115.408 114.554 -0.133 0.000 3.132 164 T HA 0.245 4.610 4.350 0.025 0.000 0.274 164 T C 0.864 175.488 174.700 -0.126 0.000 1.011 164 T CA -0.465 61.576 62.100 -0.097 0.000 0.899 164 T CB -0.010 68.819 68.868 -0.066 0.000 1.089 164 T HN 0.246 nan 8.240 nan 0.000 0.543 165 I N 3.051 123.509 120.570 -0.187 0.000 2.618 165 I HA 0.397 4.581 4.170 0.025 0.000 0.284 165 I C 1.282 177.253 176.117 -0.244 0.000 1.146 165 I CA -0.210 60.961 61.300 -0.216 0.000 1.425 165 I CB 0.048 37.888 38.000 -0.267 0.000 1.383 165 I HN 0.332 nan 8.210 nan 0.000 0.562 166 G N 5.892 114.575 108.800 -0.196 0.000 2.531 166 G HA2 0.455 4.429 3.960 0.025 0.000 0.313 166 G HA3 0.455 4.429 3.960 0.025 0.000 0.313 166 G C -1.287 173.419 174.900 -0.323 0.000 1.238 166 G CA -0.395 44.610 45.100 -0.158 0.000 0.994 166 G HN 0.431 nan 8.290 nan 0.000 0.493 167 Y N -0.130 120.091 120.300 -0.132 0.000 2.334 167 Y HA 0.349 4.920 4.550 0.036 0.000 0.328 167 Y C -1.161 174.707 175.900 -0.054 0.000 1.130 167 Y CA -1.924 56.052 58.100 -0.207 0.000 1.163 167 Y CB 2.547 40.847 38.460 -0.266 0.000 1.207 167 Y HN 0.314 nan 8.280 nan 0.000 0.471 168 P HA 0.049 nan 4.420 nan 0.000 0.255 168 P C 0.832 178.111 177.300 -0.034 0.000 1.248 168 P CA 0.735 63.908 63.100 0.122 0.000 0.807 168 P CB 0.249 32.115 31.700 0.276 0.000 1.150 169 A N 1.499 124.261 122.820 -0.096 0.000 1.917 169 A HA -0.217 4.117 4.320 0.025 0.000 0.219 169 A C 2.336 179.780 177.584 -0.233 0.000 1.182 169 A CA 1.797 53.758 52.037 -0.127 0.000 0.633 169 A CB -1.245 17.682 19.000 -0.120 0.000 0.819 169 A HN 0.131 nan 8.150 nan 0.000 0.448 170 K N -1.635 118.478 120.400 -0.478 0.000 2.280 170 K HA -0.117 4.218 4.320 0.025 0.000 0.202 170 K C -0.497 175.880 176.600 -0.372 0.000 1.047 170 K CA 0.313 56.249 56.287 -0.586 0.000 0.942 170 K CB -0.221 31.581 32.500 -1.163 0.000 0.739 170 K HN 0.503 nan 8.250 nan 0.000 0.457 171 Y N 1.593 121.839 120.300 -0.091 0.000 2.610 171 Y HA -0.091 4.472 4.550 0.022 0.000 0.332 171 Y C 1.124 176.984 175.900 -0.066 0.000 1.201 171 Y CA -0.170 57.925 58.100 -0.009 0.000 1.465 171 Y CB 0.410 38.895 38.460 0.042 0.000 1.283 171 Y HN 0.033 nan 8.280 nan 0.000 0.563 172 D N 0.652 121.126 120.400 0.124 0.000 2.271 172 D HA -0.159 4.495 4.640 0.025 0.000 0.207 172 D C 1.619 177.864 176.300 -0.092 0.000 0.983 172 D CA 1.776 55.784 54.000 0.013 0.000 0.878 172 D CB 0.024 40.844 40.800 0.034 0.000 0.920 172 D HN 0.533 nan 8.370 nan 0.000 0.479 173 S N -1.304 114.335 115.700 -0.102 0.000 2.577 173 S HA 0.201 4.686 4.470 0.025 0.000 0.219 173 S C 0.402 174.741 174.600 -0.435 0.000 0.962 173 S CA -0.539 57.425 58.200 -0.393 0.000 0.921 173 S CB 0.506 63.603 63.200 -0.172 0.000 0.789 173 S HN -0.111 nan 8.310 nan 0.000 0.497 174 V N 1.838 121.641 119.914 -0.185 0.000 2.680 174 V HA 0.477 4.612 4.120 0.025 0.000 0.309 174 V C -0.343 175.693 176.094 -0.097 0.000 1.052 174 V CA -1.061 61.176 62.300 -0.104 0.000 0.908 174 V CB 1.831 33.664 31.823 0.018 0.000 1.001 174 V HN 0.375 nan 8.190 nan 0.000 0.431 175 I N 3.555 124.085 120.570 -0.066 0.000 2.337 175 I HA 0.423 4.608 4.170 0.025 0.000 0.291 175 I C 0.790 176.892 176.117 -0.026 0.000 1.046 175 I CA 0.026 61.301 61.300 -0.042 0.000 1.324 175 I CB 1.159 39.152 38.000 -0.012 0.000 1.409 175 I HN 0.721 nan 8.210 nan 0.000 0.494 176 A N 7.396 130.190 122.820 -0.043 0.000 2.350 176 A HA 0.502 4.837 4.320 0.025 0.000 0.293 176 A C -0.199 177.371 177.584 -0.024 0.000 1.231 176 A CA -0.322 51.685 52.037 -0.049 0.000 0.883 176 A CB 0.076 19.021 19.000 -0.091 0.000 1.133 176 A HN 0.497 nan 8.150 nan 0.000 0.533 177 V N 3.591 123.505 119.914 0.001 0.000 2.370 177 V HA 0.580 4.715 4.120 0.025 0.000 0.283 177 V C 1.065 177.174 176.094 0.026 0.000 1.023 177 V CA -0.037 62.277 62.300 0.024 0.000 0.857 177 V CB 1.150 33.005 31.823 0.055 0.000 0.985 177 V HN 1.037 nan 8.190 nan 0.000 0.443 178 G N 3.041 111.851 108.800 0.015 0.000 2.522 178 G HA2 0.696 4.671 3.960 0.025 0.000 0.304 178 G HA3 0.696 4.671 3.960 0.025 0.000 0.304 178 G C -0.461 174.467 174.900 0.045 0.000 1.210 178 G CA -0.231 44.877 45.100 0.013 0.000 0.960 178 G HN 1.069 nan 8.290 nan 0.000 0.497 179 A N -0.709 122.134 122.820 0.037 0.000 2.330 179 A HA 0.746 5.081 4.320 0.025 0.000 0.327 179 A C 0.075 177.653 177.584 -0.010 0.000 1.155 179 A CA -0.358 51.719 52.037 0.067 0.000 0.803 179 A CB 1.377 20.506 19.000 0.215 0.000 1.208 179 A HN 1.813 nan 8.150 nan 0.000 0.477 180 V N -0.095 119.841 119.914 0.038 0.000 3.204 180 V HA 0.890 5.025 4.120 0.025 0.000 0.316 180 V C -0.386 175.755 176.094 0.078 0.000 1.160 180 V CA -0.527 61.792 62.300 0.032 0.000 1.044 180 V CB 1.696 33.555 31.823 0.061 0.000 1.136 180 V HN 0.958 nan 8.190 nan 0.000 0.455 181 D N -0.700 119.727 120.400 0.045 0.000 2.588 181 D HA 0.399 5.054 4.640 0.025 0.000 0.268 181 D C 1.096 177.345 176.300 -0.084 0.000 1.176 181 D CA -0.067 53.953 54.000 0.033 0.000 1.080 181 D CB 1.065 41.846 40.800 -0.032 0.000 1.186 181 D HN 0.354 nan 8.370 nan 0.000 0.619 182 S N -1.220 114.206 115.700 -0.457 0.000 2.420 182 S HA -0.125 4.360 4.470 0.025 0.000 0.237 182 S C 1.065 175.499 174.600 -0.278 0.000 1.023 182 S CA 0.846 58.597 58.200 -0.748 0.000 0.991 182 S CB -0.580 62.108 63.200 -0.854 0.000 0.792 182 S HN 0.408 nan 8.310 nan 0.000 0.488 183 N N 1.010 119.609 118.700 -0.168 0.000 2.370 183 N HA 0.145 4.899 4.740 0.025 0.000 0.198 183 N C 0.088 175.569 175.510 -0.048 0.000 1.156 183 N CA 0.211 53.207 53.050 -0.090 0.000 0.839 183 N CB 0.261 38.704 38.487 -0.074 0.000 0.989 183 N HN 0.129 nan 8.380 nan 0.000 0.468 184 S N -0.083 115.601 115.700 -0.027 0.000 3.561 184 S HA -0.196 4.289 4.470 0.025 0.000 0.318 184 S C -0.187 174.418 174.600 0.008 0.000 1.181 184 S CA 0.451 58.654 58.200 0.006 0.000 0.916 184 S CB -1.944 61.254 63.200 -0.003 0.000 0.966 184 S HN 0.578 nan 8.310 nan 0.000 0.550 185 N N 0.720 119.422 118.700 0.004 0.000 2.456 185 N HA 0.402 5.156 4.740 0.025 0.000 0.296 185 N C -0.005 175.527 175.510 0.036 0.000 1.102 185 N CA -0.964 52.106 53.050 0.032 0.000 0.924 185 N CB 0.633 39.117 38.487 -0.005 0.000 1.186 185 N HN 0.279 nan 8.380 nan 0.000 0.492 186 R N 1.585 122.142 120.500 0.096 0.000 2.504 186 R HA 0.063 4.418 4.340 0.025 0.000 0.291 186 R C -0.434 175.763 176.300 -0.173 0.000 0.974 186 R CA -0.244 55.821 56.100 -0.059 0.000 1.077 186 R CB 0.114 30.279 30.300 -0.226 0.000 0.926 186 R HN 0.630 nan 8.270 nan 0.000 0.407 187 A N 3.879 126.523 122.820 -0.292 0.000 2.462 187 A HA 0.088 4.423 4.320 0.025 0.000 0.243 187 A C 1.171 178.391 177.584 -0.607 0.000 1.076 187 A CA -0.061 51.657 52.037 -0.531 0.000 0.773 187 A CB 0.754 19.178 19.000 -0.960 0.000 1.010 187 A HN 0.978 nan 8.150 nan 0.000 0.493 188 S N 0.779 116.215 115.700 -0.441 0.000 2.383 188 S HA -0.183 4.302 4.470 0.025 0.000 0.229 188 S C 1.377 175.863 174.600 -0.189 0.000 1.030 188 S CA 2.208 60.260 58.200 -0.246 0.000 1.002 188 S CB -0.596 62.551 63.200 -0.088 0.000 0.829 188 S HN 0.909 nan 8.310 nan 0.000 0.467 189 F N 1.558 121.508 119.950 -0.000 0.000 2.502 189 F HA 0.340 4.882 4.527 0.024 0.000 0.298 189 F C 1.065 176.858 175.800 -0.011 0.000 1.111 189 F CA -0.385 57.615 58.000 -0.001 0.000 1.445 189 F CB -1.089 37.915 39.000 0.006 0.000 1.081 189 F HN -0.073 nan 8.300 nan 0.000 0.558 190 S N 1.539 117.130 115.700 -0.183 0.000 2.509 190 S HA 0.131 4.616 4.470 0.025 0.000 0.287 190 S C 0.550 175.126 174.600 -0.041 0.000 1.248 190 S CA -0.433 57.740 58.200 -0.046 0.000 1.089 190 S CB -0.257 62.815 63.200 -0.214 0.000 0.900 190 S HN 0.394 nan 8.310 nan 0.000 0.496 191 S N 2.940 118.632 115.700 -0.012 0.000 2.572 191 S HA 0.343 4.828 4.470 0.025 0.000 0.267 191 S C 0.117 174.597 174.600 -0.199 0.000 1.361 191 S CA -0.190 57.958 58.200 -0.087 0.000 1.009 191 S CB 0.731 63.882 63.200 -0.082 0.000 0.888 191 S HN 0.987 nan 8.310 nan 0.000 0.553 192 V N -1.888 117.836 119.914 -0.317 0.000 3.078 192 V HA 1.079 5.213 4.120 0.025 0.000 0.311 192 V C -0.069 175.529 176.094 -0.827 0.000 1.138 192 V CA -0.098 61.827 62.300 -0.625 0.000 1.007 192 V CB 1.411 32.769 31.823 -0.775 0.000 1.045 192 V HN 1.294 nan 8.190 nan 0.000 0.432 193 G N 0.458 108.597 108.800 -1.100 0.000 2.339 193 G HA2 0.612 4.586 3.960 0.025 0.000 0.302 193 G HA3 0.612 4.586 3.960 0.025 0.000 0.302 193 G C 0.347 175.003 174.900 -0.406 0.000 1.425 193 G CA -0.141 44.508 45.100 -0.752 0.000 0.899 193 G HN 1.819 nan 8.290 nan 0.000 0.619 194 A N -0.366 122.370 122.820 -0.140 0.000 1.958 194 A HA -0.058 4.276 4.320 0.025 0.000 0.221 194 A C 1.899 179.434 177.584 -0.081 0.000 1.178 194 A CA 2.721 54.733 52.037 -0.041 0.000 0.642 194 A CB -0.410 18.592 19.000 0.004 0.000 0.816 194 A HN 0.751 nan 8.150 nan 0.000 0.453 195 E N -1.049 119.074 120.200 -0.128 0.000 2.427 195 E HA 0.108 4.473 4.350 0.025 0.000 0.196 195 E C 0.446 176.975 176.600 -0.117 0.000 1.028 195 E CA -0.203 56.126 56.400 -0.119 0.000 0.864 195 E CB -0.207 29.397 29.700 -0.160 0.000 0.813 195 E HN 0.540 nan 8.360 nan 0.000 0.514 196 L N 0.804 121.940 121.223 -0.144 0.000 2.456 196 L HA 0.028 4.383 4.340 0.025 0.000 0.272 196 L C 0.959 177.792 176.870 -0.062 0.000 1.189 196 L CA 0.856 55.623 54.840 -0.123 0.000 0.846 196 L CB 0.912 42.868 42.059 -0.172 0.000 1.111 196 L HN -0.003 nan 8.230 nan 0.000 0.475 197 E N 3.142 123.320 120.200 -0.036 0.000 2.444 197 E HA 0.237 4.602 4.350 0.025 0.000 0.203 197 E C -0.465 176.145 176.600 0.016 0.000 0.847 197 E CA 0.568 56.963 56.400 -0.009 0.000 1.142 197 E CB 0.711 30.401 29.700 -0.016 0.000 1.125 197 E HN 0.547 nan 8.360 nan 0.000 0.521 198 V N -1.411 118.513 119.914 0.018 0.000 3.181 198 V HA 0.608 4.742 4.120 0.025 0.000 0.307 198 V C -0.806 175.312 176.094 0.040 0.000 1.310 198 V CA -1.198 61.123 62.300 0.036 0.000 1.067 198 V CB 1.877 33.724 31.823 0.039 0.000 1.081 198 V HN -0.011 nan 8.190 nan 0.000 0.453 199 M N 1.174 120.804 119.600 0.050 0.000 2.530 199 M HA 0.932 5.426 4.480 0.025 0.000 0.307 199 M C -0.234 176.090 176.300 0.039 0.000 1.161 199 M CA -0.330 55.001 55.300 0.052 0.000 0.903 199 M CB 1.823 34.473 32.600 0.083 0.000 1.711 199 M HN 1.291 nan 8.290 nan 0.000 0.451 200 A N 2.427 125.265 122.820 0.030 0.000 2.530 200 A HA 0.987 5.322 4.320 0.025 0.000 0.288 200 A C -2.820 174.715 177.584 -0.082 0.000 1.172 200 A CA -1.571 50.448 52.037 -0.031 0.000 0.733 200 A CB 1.181 20.189 19.000 0.014 0.000 1.320 200 A HN 0.499 nan 8.150 nan 0.000 0.419 201 P HA 0.284 nan 4.420 nan 0.000 0.267 201 P C 0.512 177.796 177.300 -0.026 0.000 1.209 201 P CA 0.884 63.855 63.100 -0.215 0.000 0.763 201 P CB 0.900 32.227 31.700 -0.623 0.000 0.816 202 G N 1.996 110.901 108.800 0.175 0.000 2.626 202 G HA2 0.355 4.329 3.960 0.025 0.000 0.193 202 G HA3 0.355 4.329 3.960 0.025 0.000 0.193 202 G C 0.037 175.164 174.900 0.377 0.000 1.195 202 G CA 0.201 45.469 45.100 0.279 0.000 0.864 202 G HN 0.663 nan 8.290 nan 0.000 0.790 203 A N 0.266 123.313 122.820 0.379 0.000 2.274 203 A HA 0.615 4.950 4.320 0.025 0.000 0.309 203 A C 1.269 179.062 177.584 0.349 0.000 1.226 203 A CA 0.439 52.694 52.037 0.364 0.000 0.853 203 A CB 0.236 19.396 19.000 0.267 0.000 1.146 203 A HN 1.706 nan 8.150 nan 0.000 0.518 204 G N 1.344 110.313 108.800 0.282 0.000 2.160 204 G HA2 -0.126 3.849 3.960 0.025 0.000 0.244 204 G HA3 -0.126 3.849 3.960 0.025 0.000 0.244 204 G C 0.030 175.164 174.900 0.390 0.000 1.022 204 G CA 0.104 45.379 45.100 0.290 0.000 0.741 204 G HN 1.331 nan 8.290 nan 0.000 0.508 205 V N 0.688 120.800 119.914 0.330 0.000 2.408 205 V HA 0.398 4.533 4.120 0.025 0.000 0.267 205 V C 0.360 176.675 176.094 0.370 0.000 1.047 205 V CA -0.607 61.869 62.300 0.293 0.000 0.937 205 V CB 0.943 32.937 31.823 0.285 0.000 0.999 205 V HN 0.343 nan 8.190 nan 0.000 0.472 206 Y N 4.589 124.970 120.300 0.135 0.000 2.313 206 Y HA 0.594 5.159 4.550 0.024 0.000 0.332 206 Y C 0.480 176.340 175.900 -0.067 0.000 1.071 206 Y CA 0.471 58.633 58.100 0.102 0.000 1.169 206 Y CB 1.380 39.891 38.460 0.085 0.000 1.192 206 Y HN 0.708 nan 8.280 nan 0.000 0.487 207 S N 2.206 117.596 115.700 -0.516 0.000 2.727 207 S HA 0.381 4.865 4.470 0.025 0.000 0.278 207 S C -1.084 173.267 174.600 -0.415 0.000 1.186 207 S CA -0.494 57.329 58.200 -0.628 0.000 0.836 207 S CB 0.688 63.238 63.200 -1.083 0.000 1.186 207 S HN 0.795 nan 8.310 nan 0.000 0.499 208 T N 0.713 115.086 114.554 -0.302 0.000 2.932 208 T HA 0.469 4.834 4.350 0.025 0.000 0.312 208 T C -0.894 173.754 174.700 -0.088 0.000 1.071 208 T CA 0.191 62.097 62.100 -0.323 0.000 1.128 208 T CB 0.258 68.737 68.868 -0.648 0.000 0.984 208 T HN 0.568 nan 8.240 nan 0.000 0.549 209 Y N 2.063 122.251 120.300 -0.187 0.000 2.521 209 Y HA 0.434 4.998 4.550 0.024 0.000 0.332 209 Y C -2.866 173.029 175.900 -0.008 0.000 1.121 209 Y CA -2.365 55.715 58.100 -0.033 0.000 1.037 209 Y CB 2.165 40.643 38.460 0.030 0.000 1.330 209 Y HN 0.518 nan 8.280 nan 0.000 0.452 210 P HA 0.248 nan 4.420 nan 0.000 0.274 210 P C -1.001 176.212 177.300 -0.145 0.000 1.231 210 P CA -0.111 62.866 63.100 -0.205 0.000 0.790 210 P CB 0.824 32.364 31.700 -0.267 0.000 0.951 211 T N 3.132 117.626 114.554 -0.099 0.000 2.749 211 T HA 0.195 4.559 4.350 0.025 0.000 0.287 211 T C 0.199 174.778 174.700 -0.202 0.000 0.970 211 T CA -0.284 61.735 62.100 -0.134 0.000 0.980 211 T CB -0.565 68.239 68.868 -0.108 0.000 0.924 211 T HN 0.404 nan 8.240 nan 0.000 0.456 212 N N 1.185 119.659 118.700 -0.378 0.000 2.721 212 N HA -0.148 4.607 4.740 0.025 0.000 0.249 212 N C 0.066 175.208 175.510 -0.615 0.000 1.072 212 N CA 1.314 53.916 53.050 -0.748 0.000 0.710 212 N CB -1.107 37.122 38.487 -0.429 0.000 0.993 212 N HN 0.696 nan 8.380 nan 0.000 0.547 213 T N -1.826 112.456 114.554 -0.453 0.000 2.551 213 T HA 0.763 5.128 4.350 0.025 0.000 0.249 213 T C -1.732 172.523 174.700 -0.741 0.000 0.851 213 T CA -0.337 61.519 62.100 -0.407 0.000 1.149 213 T CB 0.909 69.753 68.868 -0.040 0.000 1.456 213 T HN 0.082 nan 8.240 nan 0.000 0.514 214 Y N -0.569 119.794 120.300 0.104 0.000 2.480 214 Y HA 0.688 5.252 4.550 0.024 0.000 0.329 214 Y C -0.173 175.674 175.900 -0.088 0.000 1.127 214 Y CA -0.926 57.089 58.100 -0.141 0.000 1.037 214 Y CB 2.033 40.245 38.460 -0.414 0.000 1.320 214 Y HN 0.898 nan 8.280 nan 0.000 0.446 215 A N 0.807 123.607 122.820 -0.034 0.000 2.609 215 A HA 0.886 5.221 4.320 0.025 0.000 0.291 215 A C -1.304 176.419 177.584 0.233 0.000 1.096 215 A CA -0.883 51.192 52.037 0.063 0.000 0.684 215 A CB 1.616 20.393 19.000 -0.371 0.000 1.282 215 A HN 0.500 nan 8.150 nan 0.000 0.412 216 T N 1.474 116.163 114.554 0.226 0.000 2.797 216 T HA 0.656 5.021 4.350 0.025 0.000 0.279 216 T C -0.521 174.200 174.700 0.035 0.000 0.991 216 T CA -0.087 62.172 62.100 0.267 0.000 0.979 216 T CB 0.365 69.373 68.868 0.234 0.000 0.943 216 T HN 0.459 nan 8.240 nan 0.000 0.444 217 L N 2.965 124.173 121.223 -0.025 0.000 2.309 217 L HA 0.634 4.989 4.340 0.025 0.000 0.261 217 L C -0.487 176.355 176.870 -0.046 0.000 1.021 217 L CA -1.304 53.428 54.840 -0.180 0.000 0.823 217 L CB 2.063 43.826 42.059 -0.493 0.000 1.366 217 L HN 0.453 nan 8.230 nan 0.000 0.423 218 N N 0.429 119.074 118.700 -0.090 0.000 2.314 218 N HA 0.840 5.594 4.740 0.025 0.000 0.304 218 N C -0.417 174.916 175.510 -0.295 0.000 1.073 218 N CA -0.346 52.645 53.050 -0.098 0.000 0.822 218 N CB 2.263 40.666 38.487 -0.139 0.000 1.280 218 N HN 0.837 nan 8.380 nan 0.000 0.489 219 G N -1.238 107.424 108.800 -0.230 0.000 2.347 219 G HA2 0.052 4.027 3.960 0.025 0.000 0.303 219 G HA3 0.052 4.027 3.960 0.025 0.000 0.303 219 G C 0.419 175.400 174.900 0.135 0.000 1.481 219 G CA -0.160 44.761 45.100 -0.299 0.000 0.914 219 G HN 0.433 nan 8.290 nan 0.000 0.638 220 T N -1.781 112.898 114.554 0.208 0.000 3.025 220 T HA -0.015 4.350 4.350 0.025 0.000 0.270 220 T C 2.224 177.011 174.700 0.146 0.000 1.126 220 T CA 2.155 64.379 62.100 0.206 0.000 1.105 220 T CB -0.034 68.934 68.868 0.167 0.000 0.884 220 T HN 0.458 nan 8.240 nan 0.000 0.522 221 S N 0.883 116.658 115.700 0.125 0.000 2.447 221 S HA 0.089 4.574 4.470 0.025 0.000 0.233 221 S C 1.666 176.318 174.600 0.086 0.000 1.006 221 S CA 0.896 59.173 58.200 0.128 0.000 0.957 221 S CB -0.346 62.995 63.200 0.235 0.000 0.773 221 S HN 0.382 nan 8.310 nan 0.000 0.507 222 M N 0.467 120.136 119.600 0.116 0.000 2.435 222 M HA 0.312 4.806 4.480 0.025 0.000 0.265 222 M C 2.041 178.498 176.300 0.261 0.000 1.104 222 M CA 0.440 55.838 55.300 0.162 0.000 1.140 222 M CB -0.705 32.015 32.600 0.199 0.000 1.372 222 M HN 0.261 nan 8.290 nan 0.000 0.456 223 A N -1.032 121.930 122.820 0.238 0.000 1.872 223 A HA -0.104 4.230 4.320 0.025 0.000 0.214 223 A C 2.347 180.068 177.584 0.229 0.000 1.187 223 A CA 1.868 54.056 52.037 0.251 0.000 0.614 223 A CB -1.144 17.954 19.000 0.163 0.000 0.826 223 A HN 0.407 nan 8.150 nan 0.000 0.442 224 S N 0.207 115.996 115.700 0.148 0.000 2.368 224 S HA -0.137 4.348 4.470 0.025 0.000 0.226 224 S C -0.098 174.556 174.600 0.091 0.000 1.044 224 S CA 1.999 60.263 58.200 0.107 0.000 1.062 224 S CB -0.915 62.338 63.200 0.088 0.000 0.931 224 S HN 0.490 nan 8.310 nan 0.000 0.440 225 P HA -0.073 nan 4.420 nan 0.000 0.222 225 P C 0.519 177.797 177.300 -0.038 0.000 1.147 225 P CA 1.347 64.441 63.100 -0.010 0.000 0.790 225 P CB -0.346 31.308 31.700 -0.077 0.000 0.780 226 H N -0.560 118.522 119.070 0.020 0.000 2.387 226 H HA -0.068 4.503 4.556 0.024 0.000 0.299 226 H C 1.977 177.321 175.328 0.026 0.000 1.090 226 H CA 1.344 57.400 56.048 0.014 0.000 1.332 226 H CB -0.750 29.016 29.762 0.007 0.000 1.386 226 H HN -0.079 nan 8.280 nan 0.000 0.516 227 V N 0.352 120.356 119.914 0.151 0.000 2.379 227 V HA -0.175 3.960 4.120 0.025 0.000 0.245 227 V C 2.550 178.690 176.094 0.077 0.000 1.044 227 V CA 1.357 63.718 62.300 0.102 0.000 1.036 227 V CB -0.907 30.968 31.823 0.086 0.000 0.664 227 V HN 0.554 nan 8.190 nan 0.000 0.453 228 A N 0.941 123.801 122.820 0.067 0.000 1.908 228 A HA -0.123 4.212 4.320 0.025 0.000 0.218 228 A C 2.422 180.037 177.584 0.052 0.000 1.181 228 A CA 2.079 54.151 52.037 0.058 0.000 0.627 228 A CB -1.276 17.756 19.000 0.053 0.000 0.818 228 A HN 0.519 nan 8.150 nan 0.000 0.445 229 G N -0.672 108.150 108.800 0.037 0.000 2.422 229 G HA2 0.015 3.989 3.960 0.025 0.000 0.218 229 G HA3 0.015 3.989 3.960 0.025 0.000 0.218 229 G C 1.730 176.662 174.900 0.053 0.000 1.146 229 G CA 1.449 46.568 45.100 0.032 0.000 0.769 229 G HN 0.807 nan 8.290 nan 0.000 0.547 230 A N 1.250 124.109 122.820 0.066 0.000 1.902 230 A HA 0.273 4.607 4.320 0.025 0.000 0.217 230 A C 2.838 180.461 177.584 0.064 0.000 1.181 230 A CA 2.213 54.291 52.037 0.070 0.000 0.623 230 A CB -0.851 18.195 19.000 0.077 0.000 0.818 230 A HN 0.798 nan 8.150 nan 0.000 0.443 231 A N -0.013 122.845 122.820 0.064 0.000 1.908 231 A HA 0.069 4.403 4.320 0.025 0.000 0.218 231 A C 2.509 180.129 177.584 0.060 0.000 1.181 231 A CA 2.370 54.444 52.037 0.063 0.000 0.627 231 A CB -1.064 17.976 19.000 0.067 0.000 0.818 231 A HN 1.120 nan 8.150 nan 0.000 0.445 232 A N -0.393 122.463 122.820 0.060 0.000 1.933 232 A HA -0.008 4.327 4.320 0.025 0.000 0.218 232 A C 2.167 179.786 177.584 0.060 0.000 1.175 232 A CA 1.447 53.520 52.037 0.060 0.000 0.628 232 A CB -0.574 18.463 19.000 0.062 0.000 0.814 232 A HN 0.491 nan 8.150 nan 0.000 0.444 233 L N -0.584 120.676 121.223 0.062 0.000 2.017 233 L HA -0.185 4.170 4.340 0.025 0.000 0.208 233 L C 2.479 179.368 176.870 0.032 0.000 1.073 233 L CA 1.348 56.228 54.840 0.068 0.000 0.745 233 L CB -0.619 41.486 42.059 0.077 0.000 0.894 233 L HN 0.355 nan 8.230 nan 0.000 0.432 234 I N -0.204 120.388 120.570 0.036 0.000 2.208 234 I HA -0.329 3.856 4.170 0.025 0.000 0.245 234 I C 2.426 178.560 176.117 0.029 0.000 1.097 234 I CA 1.498 62.822 61.300 0.040 0.000 1.363 234 I CB -0.201 37.838 38.000 0.064 0.000 1.051 234 I HN 0.247 nan 8.210 nan 0.000 0.413 235 L N 0.144 121.386 121.223 0.033 0.000 2.156 235 L HA -0.136 4.219 4.340 0.025 0.000 0.208 235 L C 2.722 179.595 176.870 0.006 0.000 1.095 235 L CA 1.277 56.136 54.840 0.031 0.000 0.770 235 L CB -0.388 41.696 42.059 0.041 0.000 0.914 235 L HN 0.331 nan 8.230 nan 0.000 0.439 236 S N -0.579 115.128 115.700 0.012 0.000 2.447 236 S HA -0.211 4.273 4.470 0.025 0.000 0.233 236 S C 1.941 176.510 174.600 -0.051 0.000 1.006 236 S CA 1.126 59.351 58.200 0.042 0.000 0.957 236 S CB -0.062 63.206 63.200 0.113 0.000 0.773 236 S HN 0.409 nan 8.310 nan 0.000 0.507 237 K N 0.154 120.370 120.400 -0.306 0.000 2.244 237 K HA 0.088 4.423 4.320 0.025 0.000 0.200 237 K C 0.053 176.184 176.600 -0.781 0.000 1.052 237 K CA 0.334 56.096 56.287 -0.875 0.000 0.980 237 K CB 0.201 31.937 32.500 -1.274 0.000 0.838 237 K HN 0.450 nan 8.250 nan 0.000 0.481 238 H N 0.607 119.565 119.070 -0.186 0.000 2.418 238 H HA 0.202 4.774 4.556 0.026 0.000 0.238 238 H C -2.302 172.992 175.328 -0.057 0.000 1.403 238 H CA -1.945 54.038 56.048 -0.108 0.000 1.419 238 H CB 1.584 31.288 29.762 -0.097 0.000 1.463 238 H HN 0.150 nan 8.280 nan 0.000 0.515 239 P HA -0.069 nan 4.420 nan 0.000 0.222 239 P C 0.585 177.903 177.300 0.031 0.000 1.147 239 P CA 1.111 64.226 63.100 0.026 0.000 0.790 239 P CB 0.322 32.034 31.700 0.019 0.000 0.780 240 N N -1.329 117.394 118.700 0.038 0.000 2.270 240 N HA 0.105 4.860 4.740 0.025 0.000 0.198 240 N C 0.082 175.599 175.510 0.013 0.000 1.117 240 N CA -0.217 52.846 53.050 0.021 0.000 0.845 240 N CB -0.121 38.377 38.487 0.018 0.000 0.980 240 N HN 0.117 nan 8.380 nan 0.000 0.486 241 L N 0.922 122.158 121.223 0.021 0.000 2.436 241 L HA 0.186 4.541 4.340 0.025 0.000 0.265 241 L C 1.009 177.875 176.870 -0.006 0.000 1.168 241 L CA -0.507 54.333 54.840 0.001 0.000 0.815 241 L CB 0.654 42.716 42.059 0.005 0.000 1.109 241 L HN 0.180 nan 8.230 nan 0.000 0.462 242 S N 1.100 116.787 115.700 -0.022 0.000 2.645 242 S HA 0.370 4.855 4.470 0.025 0.000 0.266 242 S C 0.991 175.575 174.600 -0.027 0.000 1.258 242 S CA -0.195 57.980 58.200 -0.040 0.000 0.990 242 S CB 1.543 64.704 63.200 -0.066 0.000 0.967 242 S HN 0.683 nan 8.310 nan 0.000 0.556 243 A N 1.117 123.907 122.820 -0.050 0.000 1.902 243 A HA -0.037 4.298 4.320 0.025 0.000 0.217 243 A C 2.427 180.061 177.584 0.082 0.000 1.181 243 A CA 1.996 54.044 52.037 0.019 0.000 0.623 243 A CB -1.587 17.409 19.000 -0.007 0.000 0.818 243 A HN 0.956 nan 8.150 nan 0.000 0.443 244 S N -0.800 114.892 115.700 -0.012 0.000 2.383 244 S HA -0.242 4.243 4.470 0.025 0.000 0.229 244 S C 2.133 176.774 174.600 0.068 0.000 1.030 244 S CA 1.828 60.073 58.200 0.076 0.000 1.002 244 S CB -0.345 62.837 63.200 -0.030 0.000 0.829 244 S HN 0.695 nan 8.310 nan 0.000 0.467 245 Q N -0.185 119.628 119.800 0.021 0.000 2.123 245 Q HA -0.006 4.349 4.340 0.025 0.000 0.199 245 Q C 2.267 178.277 176.000 0.017 0.000 0.966 245 Q CA 1.400 57.208 55.803 0.008 0.000 0.845 245 Q CB -0.135 28.592 28.738 -0.020 0.000 0.907 245 Q HN 0.434 nan 8.270 nan 0.000 0.439 246 V N 0.883 120.818 119.914 0.034 0.000 2.307 246 V HA -0.284 3.851 4.120 0.025 0.000 0.245 246 V C 2.333 178.462 176.094 0.058 0.000 1.045 246 V CA 2.033 64.359 62.300 0.044 0.000 1.024 246 V CB -0.549 31.308 31.823 0.056 0.000 0.651 246 V HN 0.325 nan 8.190 nan 0.000 0.449 247 R N 0.346 120.898 120.500 0.087 0.000 2.103 247 R HA -0.251 4.104 4.340 0.025 0.000 0.242 247 R C 2.099 178.436 176.300 0.062 0.000 1.142 247 R CA 2.510 58.662 56.100 0.086 0.000 0.960 247 R CB -0.386 29.995 30.300 0.135 0.000 0.858 247 R HN 0.558 nan 8.270 nan 0.000 0.439 248 N N -0.179 118.556 118.700 0.058 0.000 2.166 248 N HA -0.102 4.653 4.740 0.025 0.000 0.186 248 N C 1.696 177.222 175.510 0.027 0.000 1.019 248 N CA 1.363 54.437 53.050 0.040 0.000 0.856 248 N CB 0.040 38.547 38.487 0.032 0.000 0.993 248 N HN 0.224 nan 8.380 nan 0.000 0.426 249 R N 0.103 120.614 120.500 0.018 0.000 2.083 249 R HA -0.073 4.282 4.340 0.025 0.000 0.237 249 R C 2.034 178.350 176.300 0.026 0.000 1.137 249 R CA 1.025 57.131 56.100 0.011 0.000 0.951 249 R CB -0.499 29.800 30.300 -0.002 0.000 0.851 249 R HN 0.254 nan 8.270 nan 0.000 0.434 250 L N -0.132 121.112 121.223 0.036 0.000 2.056 250 L HA -0.183 4.172 4.340 0.025 0.000 0.207 250 L C 2.662 179.557 176.870 0.042 0.000 1.078 250 L CA 1.064 55.930 54.840 0.042 0.000 0.749 250 L CB -0.437 41.651 42.059 0.048 0.000 0.901 250 L HN 0.208 nan 8.230 nan 0.000 0.433 251 S N -0.306 115.419 115.700 0.041 0.000 2.351 251 S HA -0.218 4.267 4.470 0.025 0.000 0.220 251 S C 2.174 176.801 174.600 0.046 0.000 1.035 251 S CA 2.014 60.240 58.200 0.043 0.000 1.031 251 S CB -0.192 63.032 63.200 0.041 0.000 0.928 251 S HN 0.610 nan 8.310 nan 0.000 0.433 252 S N -0.076 115.648 115.700 0.039 0.000 2.496 252 S HA -0.007 4.478 4.470 0.025 0.000 0.224 252 S C 1.587 176.210 174.600 0.037 0.000 0.996 252 S CA 1.141 59.364 58.200 0.038 0.000 0.927 252 S CB -0.512 62.704 63.200 0.026 0.000 0.774 252 S HN 0.682 nan 8.310 nan 0.000 0.524 253 T N -0.561 114.014 114.554 0.035 0.000 3.122 253 T HA 0.628 4.993 4.350 0.025 0.000 0.250 253 T C 0.604 175.330 174.700 0.043 0.000 1.067 253 T CA 0.073 62.194 62.100 0.035 0.000 0.966 253 T CB -0.098 68.787 68.868 0.028 0.000 1.002 253 T HN 0.520 nan 8.240 nan 0.000 0.542 254 A N 1.671 124.521 122.820 0.051 0.000 2.425 254 A HA 0.490 4.825 4.320 0.025 0.000 0.242 254 A C 0.621 178.241 177.584 0.060 0.000 1.077 254 A CA -0.339 51.729 52.037 0.052 0.000 0.781 254 A CB -0.137 18.895 19.000 0.053 0.000 1.020 254 A HN 0.384 nan 8.150 nan 0.000 0.494 255 T N 2.439 117.020 114.554 0.045 0.000 2.751 255 T HA 0.185 4.550 4.350 0.025 0.000 0.290 255 T C -0.063 174.662 174.700 0.042 0.000 0.919 255 T CA 0.558 62.686 62.100 0.047 0.000 1.136 255 T CB -0.530 68.351 68.868 0.021 0.000 0.875 255 T HN 0.409 nan 8.240 nan 0.000 0.532 256 Y N 3.844 124.118 120.300 -0.042 0.000 2.810 256 Y HA 0.041 4.599 4.550 0.013 0.000 0.332 256 Y C 0.774 176.583 175.900 -0.151 0.000 1.243 256 Y CA 0.270 58.328 58.100 -0.070 0.000 1.537 256 Y CB 0.263 38.693 38.460 -0.050 0.000 1.265 256 Y HN 0.631 nan 8.280 nan 0.000 0.572 257 L N 4.841 125.584 121.223 -0.800 0.000 2.878 257 L HA 0.436 4.791 4.340 0.025 0.000 0.253 257 L C 0.875 177.048 176.870 -1.162 0.000 1.135 257 L CA 0.461 54.779 54.840 -0.871 0.000 0.943 257 L CB 0.345 41.781 42.059 -1.037 0.000 1.307 257 L HN 0.946 nan 8.230 nan 0.000 0.545 258 G N -0.353 107.659 108.800 -1.313 0.000 2.302 258 G HA2 -0.098 3.877 3.960 0.025 0.000 0.276 258 G HA3 -0.098 3.877 3.960 0.025 0.000 0.276 258 G C -0.914 173.825 174.900 -0.268 0.000 1.316 258 G CA -0.214 44.518 45.100 -0.613 0.000 0.988 258 G HN -0.139 nan 8.290 nan 0.000 0.479 259 S N -0.205 115.641 115.700 0.242 0.000 2.642 259 S HA 0.280 4.764 4.470 0.025 0.000 0.308 259 S C 2.078 176.904 174.600 0.377 0.000 1.255 259 S CA 1.144 59.561 58.200 0.361 0.000 1.057 259 S CB 0.412 63.906 63.200 0.490 0.000 0.785 259 S HN 2.129 nan 8.310 nan 0.000 0.500 260 S N 5.242 121.100 115.700 0.263 0.000 2.399 260 S HA -0.163 4.322 4.470 0.025 0.000 0.231 260 S C 1.543 176.233 174.600 0.150 0.000 1.022 260 S CA 1.251 59.567 58.200 0.194 0.000 0.983 260 S CB -0.791 62.507 63.200 0.164 0.000 0.803 260 S HN 0.848 nan 8.310 nan 0.000 0.480 261 F N 1.544 121.486 119.950 -0.014 0.000 2.202 261 F HA -0.081 4.445 4.527 -0.001 0.000 0.301 261 F C 1.686 177.295 175.800 -0.319 0.000 1.082 261 F CA 1.275 59.154 58.000 -0.201 0.000 1.313 261 F CB -0.197 38.615 39.000 -0.313 0.000 1.024 261 F HN 0.185 nan 8.300 nan 0.000 0.495 262 Y N -3.038 117.263 120.300 0.001 0.000 2.507 262 Y HA 0.074 4.646 4.550 0.037 0.000 0.263 262 Y C 0.794 176.379 175.900 -0.525 0.000 1.093 262 Y CA 0.440 58.332 58.100 -0.346 0.000 1.285 262 Y CB -0.011 38.143 38.460 -0.511 0.000 1.115 262 Y HN 0.028 nan 8.280 nan 0.000 0.533 263 Y N -1.441 118.896 120.300 0.062 0.000 2.499 263 Y HA 0.424 4.983 4.550 0.016 0.000 0.253 263 Y C 1.630 177.501 175.900 -0.048 0.000 1.105 263 Y CA -0.182 57.902 58.100 -0.026 0.000 1.240 263 Y CB 0.490 38.894 38.460 -0.093 0.000 1.289 263 Y HN 0.071 nan 8.280 nan 0.000 0.534 264 G N 1.410 110.265 108.800 0.093 0.000 2.583 264 G HA2 -0.340 3.634 3.960 0.025 0.000 0.292 264 G HA3 -0.340 3.634 3.960 0.025 0.000 0.292 264 G C 1.006 175.956 174.900 0.084 0.000 1.203 264 G CA 0.573 45.709 45.100 0.060 0.000 0.987 264 G HN 0.165 nan 8.290 nan 0.000 0.554 265 K N 2.480 122.925 120.400 0.075 0.000 2.444 265 K HA 0.398 4.733 4.320 0.025 0.000 0.193 265 K C 1.332 177.969 176.600 0.060 0.000 1.024 265 K CA 1.491 57.837 56.287 0.097 0.000 1.077 265 K CB 0.041 32.596 32.500 0.091 0.000 0.833 265 K HN 2.035 nan 8.250 nan 0.000 0.517 266 G N 1.184 110.004 108.800 0.032 0.000 2.396 266 G HA2 -0.193 3.782 3.960 0.025 0.000 0.254 266 G HA3 -0.193 3.782 3.960 0.025 0.000 0.254 266 G C -1.458 173.458 174.900 0.026 0.000 1.248 266 G CA -0.632 44.462 45.100 -0.011 0.000 1.033 266 G HN 0.123 nan 8.290 nan 0.000 0.502 267 L N 1.464 122.692 121.223 0.008 0.000 2.367 267 L HA 0.657 5.012 4.340 0.025 0.000 0.275 267 L C 1.203 178.091 176.870 0.029 0.000 1.129 267 L CA -0.450 54.404 54.840 0.023 0.000 0.839 267 L CB 0.328 42.395 42.059 0.012 0.000 1.133 267 L HN 0.839 nan 8.230 nan 0.000 0.453 268 I N 2.052 122.642 120.570 0.034 0.000 2.752 268 I HA 0.244 4.429 4.170 0.025 0.000 0.287 268 I C 0.002 176.143 176.117 0.039 0.000 1.188 268 I CA 0.151 61.476 61.300 0.041 0.000 1.427 268 I CB 0.217 38.247 38.000 0.050 0.000 1.365 268 I HN 0.710 nan 8.210 nan 0.000 0.585 269 N N 5.239 123.965 118.700 0.042 0.000 2.531 269 N HA 0.171 4.926 4.740 0.025 0.000 0.268 269 N C -0.066 175.472 175.510 0.047 0.000 1.023 269 N CA -0.634 52.441 53.050 0.043 0.000 0.896 269 N CB 1.965 40.475 38.487 0.039 0.000 1.233 269 N HN 0.667 nan 8.380 nan 0.000 0.512 270 V N 3.424 123.371 119.914 0.054 0.000 3.041 270 V HA -0.018 4.117 4.120 0.025 0.000 0.260 270 V C 1.902 178.030 176.094 0.057 0.000 1.105 270 V CA 1.953 64.288 62.300 0.057 0.000 1.125 270 V CB -0.296 31.566 31.823 0.065 0.000 0.730 270 V HN 0.789 nan 8.190 nan 0.000 0.479 271 E N 0.385 120.619 120.200 0.056 0.000 2.072 271 E HA -0.126 4.238 4.350 0.025 0.000 0.190 271 E C 2.122 178.753 176.600 0.051 0.000 0.982 271 E CA 1.361 57.796 56.400 0.058 0.000 0.803 271 E CB -0.350 29.384 29.700 0.056 0.000 0.755 271 E HN 0.598 nan 8.360 nan 0.000 0.453 272 A N 1.343 124.189 122.820 0.044 0.000 1.898 272 A HA -0.005 4.329 4.320 0.025 0.000 0.216 272 A C 2.446 180.049 177.584 0.033 0.000 1.181 272 A CA 1.666 53.725 52.037 0.036 0.000 0.620 272 A CB -0.815 18.205 19.000 0.033 0.000 0.819 272 A HN 0.436 nan 8.150 nan 0.000 0.442 273 A N -0.275 122.567 122.820 0.036 0.000 1.933 273 A HA 0.214 4.548 4.320 0.025 0.000 0.218 273 A C 2.229 179.832 177.584 0.033 0.000 1.175 273 A CA 1.831 53.886 52.037 0.031 0.000 0.628 273 A CB -0.732 18.291 19.000 0.038 0.000 0.814 273 A HN 1.110 nan 8.150 nan 0.000 0.444 274 A N -1.027 121.825 122.820 0.054 0.000 2.278 274 A HA 0.238 4.573 4.320 0.025 0.000 0.212 274 A C 1.106 178.772 177.584 0.136 0.000 1.213 274 A CA -0.161 51.929 52.037 0.088 0.000 0.840 274 A CB -0.298 18.729 19.000 0.045 0.000 0.866 274 A HN 0.661 nan 8.150 nan 0.000 0.489 275 Q N 0.000 119.849 119.800 0.081 0.000 2.315 275 Q HA 0.000 4.355 4.340 0.025 0.000 0.214 275 Q CA 0.000 55.851 55.803 0.081 0.000 1.022 275 Q CB 0.000 28.761 28.738 0.038 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481