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 1scn_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 52.027 52.037 -0.016 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 2 Q N 1.679 121.464 119.800 -0.025 0.000 2.296 2 Q HA 0.543 4.884 4.340 0.000 0.000 0.257 2 Q C -0.881 175.106 176.000 -0.022 0.000 0.942 2 Q CA -0.000 55.782 55.803 -0.035 0.000 0.939 2 Q CB 0.767 29.492 28.738 -0.021 0.000 1.198 2 Q HN 0.345 nan 8.270 nan 0.000 0.429 3 T N 3.014 117.554 114.554 -0.023 0.000 2.856 3 T HA 0.273 4.624 4.350 0.000 0.000 0.292 3 T C -0.483 174.241 174.700 0.041 0.000 0.980 3 T CA -0.518 61.596 62.100 0.023 0.000 1.091 3 T CB 0.995 69.913 68.868 0.084 0.000 0.936 3 T HN 0.412 nan 8.240 nan 0.000 0.503 4 V N 6.496 126.435 119.914 0.042 0.000 2.304 4 V HA 0.248 4.368 4.120 0.000 0.000 0.269 4 V C -1.992 174.146 176.094 0.072 0.000 1.036 4 V CA -1.890 60.439 62.300 0.047 0.000 0.840 4 V CB 0.241 32.086 31.823 0.037 0.000 1.036 4 V HN 0.748 nan 8.190 nan 0.000 0.466 5 P HA -0.024 nan 4.420 nan 0.000 0.265 5 P C 0.554 177.871 177.300 0.028 0.000 1.187 5 P CA -0.009 63.142 63.100 0.085 0.000 0.766 5 P CB 0.256 31.992 31.700 0.060 0.000 0.820 6 Y N 1.399 121.748 120.300 0.081 0.000 2.403 6 Y HA -0.063 4.487 4.550 0.000 0.000 0.291 6 Y C 2.080 178.019 175.900 0.066 0.000 1.143 6 Y CA 1.409 59.543 58.100 0.057 0.000 1.257 6 Y CB -1.493 36.987 38.460 0.033 0.000 0.984 6 Y HN 0.373 nan 8.280 nan 0.000 0.550 7 G N 1.252 109.520 108.800 -0.887 0.000 2.450 7 G HA2 -0.265 3.695 3.960 0.000 0.000 0.220 7 G HA3 -0.265 3.695 3.960 0.000 0.000 0.220 7 G C 1.444 176.298 174.900 -0.077 0.000 1.130 7 G CA 1.382 46.173 45.100 -0.515 0.000 0.760 7 G HN 0.429 nan 8.290 nan 0.000 0.557 8 I N 1.883 122.455 120.570 0.005 0.000 2.127 8 I HA -0.093 4.078 4.170 0.000 0.000 0.241 8 I C -0.098 176.053 176.117 0.056 0.000 1.075 8 I CA 1.343 62.676 61.300 0.055 0.000 1.334 8 I CB -0.694 37.330 38.000 0.040 0.000 1.040 8 I HN 0.160 nan 8.210 nan 0.000 0.405 9 P HA -0.016 nan 4.420 nan 0.000 0.230 9 P C 1.985 179.329 177.300 0.073 0.000 1.168 9 P CA 0.579 63.719 63.100 0.066 0.000 0.793 9 P CB 0.069 31.812 31.700 0.070 0.000 0.851 10 L N 1.234 122.511 121.223 0.090 0.000 2.079 10 L HA -0.092 4.248 4.340 0.000 0.000 0.210 10 L C 1.912 178.817 176.870 0.059 0.000 1.081 10 L CA 1.773 56.672 54.840 0.099 0.000 0.752 10 L CB -1.177 40.982 42.059 0.167 0.000 0.896 10 L HN -0.050 nan 8.230 nan 0.000 0.433 11 I N -4.464 116.133 120.570 0.045 0.000 3.875 11 I HA 0.143 4.313 4.170 0.000 0.000 0.329 11 I C 0.574 176.726 176.117 0.058 0.000 1.295 11 I CA -0.086 61.242 61.300 0.047 0.000 1.129 11 I CB -0.374 37.656 38.000 0.049 0.000 1.008 11 I HN 0.145 nan 8.210 nan 0.000 0.413 12 K N 0.580 121.014 120.400 0.058 0.000 3.160 12 K HA -0.228 4.092 4.320 0.000 0.000 0.280 12 K C 1.206 177.844 176.600 0.064 0.000 1.154 12 K CA 0.515 56.837 56.287 0.058 0.000 0.822 12 K CB -1.798 30.735 32.500 0.055 0.000 1.239 12 K HN 0.648 nan 8.250 nan 0.000 0.489 13 A N 1.515 124.375 122.820 0.067 0.000 2.015 13 A HA -0.196 4.125 4.320 0.000 0.000 0.219 13 A C 1.951 179.573 177.584 0.063 0.000 1.163 13 A CA 1.749 53.828 52.037 0.070 0.000 0.646 13 A CB -0.202 18.841 19.000 0.071 0.000 0.806 13 A HN 0.592 nan 8.150 nan 0.000 0.448 14 D N 0.163 120.597 120.400 0.056 0.000 2.178 14 D HA -0.187 4.453 4.640 0.000 0.000 0.201 14 D C 1.357 177.687 176.300 0.049 0.000 0.980 14 D CA 1.169 55.197 54.000 0.047 0.000 0.842 14 D CB -0.355 40.470 40.800 0.041 0.000 0.948 14 D HN 0.267 nan 8.370 nan 0.000 0.472 15 K N 0.517 120.950 120.400 0.056 0.000 2.148 15 K HA 0.007 4.327 4.320 0.000 0.000 0.204 15 K C 2.386 179.033 176.600 0.078 0.000 1.050 15 K CA 0.322 56.644 56.287 0.058 0.000 0.942 15 K CB -0.303 32.233 32.500 0.059 0.000 0.724 15 K HN 0.187 nan 8.250 nan 0.000 0.446 16 V N 1.753 121.724 119.914 0.094 0.000 2.379 16 V HA -0.205 3.915 4.120 0.000 0.000 0.245 16 V C 2.424 178.603 176.094 0.141 0.000 1.044 16 V CA 1.459 63.845 62.300 0.143 0.000 1.036 16 V CB -0.421 31.484 31.823 0.136 0.000 0.664 16 V HN 0.332 nan 8.190 nan 0.000 0.453 17 Q N -0.010 119.844 119.800 0.090 0.000 2.096 17 Q HA -0.216 4.124 4.340 0.000 0.000 0.204 17 Q C 2.377 178.382 176.000 0.009 0.000 0.982 17 Q CA 1.868 57.702 55.803 0.052 0.000 0.850 17 Q CB -0.430 28.331 28.738 0.039 0.000 0.901 17 Q HN 0.666 nan 8.270 nan 0.000 0.422 18 A N 0.841 123.670 122.820 0.016 0.000 2.070 18 A HA -0.224 4.096 4.320 0.000 0.000 0.220 18 A C 1.829 179.391 177.584 -0.037 0.000 1.159 18 A CA 1.218 53.249 52.037 -0.008 0.000 0.656 18 A CB -0.337 18.669 19.000 0.009 0.000 0.800 18 A HN 0.371 nan 8.150 nan 0.000 0.453 19 Q N -1.869 117.923 119.800 -0.015 0.000 2.364 19 Q HA 0.123 4.463 4.340 0.000 0.000 0.207 19 Q C 1.313 177.083 176.000 -0.383 0.000 0.970 19 Q CA 0.717 56.484 55.803 -0.060 0.000 0.888 19 Q CB -0.071 28.783 28.738 0.193 0.000 0.951 19 Q HN 0.908 nan 8.270 nan 0.000 0.469 20 G N -0.411 108.161 108.800 -0.381 0.000 2.184 20 G HA2 -0.195 3.765 3.960 0.000 0.000 0.206 20 G HA3 -0.195 3.765 3.960 0.000 0.000 0.206 20 G C -0.379 174.156 174.900 -0.608 0.000 0.995 20 G CA -0.573 44.214 45.100 -0.521 0.000 0.651 20 G HN 0.181 nan 8.290 nan 0.000 0.511 21 F N 1.150 121.095 119.950 -0.008 0.000 2.385 21 F HA 0.644 5.171 4.527 0.000 0.000 0.360 21 F C 1.104 176.906 175.800 0.002 0.000 1.122 21 F CA -0.781 57.214 58.000 -0.009 0.000 1.090 21 F CB 1.807 40.795 39.000 -0.020 0.000 1.150 21 F HN -0.040 nan 8.300 nan 0.000 0.472 22 K N 1.183 121.669 120.400 0.142 0.000 2.520 22 K HA 0.364 4.684 4.320 0.000 0.000 0.206 22 K C 0.958 177.606 176.600 0.081 0.000 1.122 22 K CA 0.203 56.542 56.287 0.086 0.000 1.045 22 K CB 1.445 33.968 32.500 0.039 0.000 0.932 22 K HN 0.867 nan 8.250 nan 0.000 0.571 23 G N 1.695 110.557 108.800 0.103 0.000 2.141 23 G HA2 -0.275 3.685 3.960 0.000 0.000 0.231 23 G HA3 -0.275 3.685 3.960 0.000 0.000 0.231 23 G C 0.260 175.205 174.900 0.076 0.000 0.984 23 G CA -0.152 44.999 45.100 0.084 0.000 0.660 23 G HN 0.433 nan 8.290 nan 0.000 0.525 24 A N -0.018 122.847 122.820 0.074 0.000 2.566 24 A HA 0.477 4.797 4.320 0.000 0.000 0.245 24 A C 1.364 178.988 177.584 0.065 0.000 1.056 24 A CA 1.818 53.892 52.037 0.061 0.000 0.757 24 A CB -0.180 18.851 19.000 0.053 0.000 0.979 24 A HN 1.856 nan 8.150 nan 0.000 0.508 25 N N -0.064 118.674 118.700 0.063 0.000 2.965 25 N HA -0.162 4.578 4.740 0.000 0.000 0.232 25 N C -0.436 175.119 175.510 0.074 0.000 0.913 25 N CA 1.353 54.443 53.050 0.066 0.000 0.981 25 N CB -1.591 36.929 38.487 0.055 0.000 1.077 25 N HN 0.559 nan 8.380 nan 0.000 0.589 26 V N 1.357 121.319 119.914 0.080 0.000 2.439 26 V HA 0.316 4.436 4.120 0.000 0.000 0.282 26 V C 0.612 176.774 176.094 0.113 0.000 1.039 26 V CA -0.459 61.890 62.300 0.081 0.000 0.913 26 V CB 1.680 33.546 31.823 0.072 0.000 0.983 26 V HN 0.035 nan 8.190 nan 0.000 0.460 27 K N 3.705 124.172 120.400 0.112 0.000 2.234 27 K HA 0.640 4.961 4.320 0.000 0.000 0.277 27 K C -1.111 175.576 176.600 0.145 0.000 1.038 27 K CA -0.432 55.958 56.287 0.171 0.000 0.888 27 K CB 1.728 34.275 32.500 0.079 0.000 1.091 27 K HN 0.450 nan 8.250 nan 0.000 0.467 28 V N 2.087 122.136 119.914 0.225 0.000 2.540 28 V HA 0.504 4.624 4.120 0.000 0.000 0.302 28 V C -0.414 175.829 176.094 0.249 0.000 1.035 28 V CA -1.031 61.378 62.300 0.180 0.000 0.873 28 V CB 1.625 33.531 31.823 0.138 0.000 0.992 28 V HN 0.875 nan 8.190 nan 0.000 0.428 29 A N 4.260 127.196 122.820 0.193 0.000 2.288 29 A HA 0.779 5.099 4.320 0.000 0.000 0.320 29 A C -0.589 177.092 177.584 0.160 0.000 1.217 29 A CA -0.502 51.669 52.037 0.223 0.000 0.840 29 A CB 1.262 20.403 19.000 0.236 0.000 1.179 29 A HN 0.689 nan 8.150 nan 0.000 0.504 30 V N 4.343 124.346 119.914 0.147 0.000 2.304 30 V HA 0.162 4.282 4.120 0.000 0.000 0.269 30 V C -0.525 175.633 176.094 0.107 0.000 1.036 30 V CA -0.233 62.133 62.300 0.110 0.000 0.840 30 V CB 0.627 32.502 31.823 0.087 0.000 1.036 30 V HN 0.706 nan 8.190 nan 0.000 0.466 31 L N 6.072 127.360 121.223 0.107 0.000 2.363 31 L HA 0.459 4.799 4.340 0.000 0.000 0.286 31 L C 0.363 177.294 176.870 0.102 0.000 1.106 31 L CA 1.056 55.957 54.840 0.101 0.000 0.859 31 L CB -0.318 41.801 42.059 0.100 0.000 1.223 31 L HN 0.694 nan 8.230 nan 0.000 0.446 32 D N -0.271 120.186 120.400 0.096 0.000 3.948 32 D HA 0.109 4.749 4.640 0.000 0.000 0.338 32 D C 0.530 176.875 176.300 0.076 0.000 1.541 32 D CA 0.432 54.498 54.000 0.110 0.000 0.973 32 D CB 1.294 42.194 40.800 0.166 0.000 1.449 32 D HN 0.279 nan 8.370 nan 0.000 0.624 33 T N -0.766 113.839 114.554 0.085 0.000 3.219 33 T HA 0.510 4.860 4.350 0.000 0.000 0.249 33 T C 0.985 175.696 174.700 0.019 0.000 1.099 33 T CA 0.984 63.104 62.100 0.032 0.000 0.988 33 T CB -0.030 68.849 68.868 0.018 0.000 0.999 33 T HN 0.827 nan 8.240 nan 0.000 0.550 34 G N 0.865 109.687 108.800 0.037 0.000 2.526 34 G HA2 0.096 4.056 3.960 0.000 0.000 0.250 34 G HA3 0.096 4.056 3.960 0.000 0.000 0.250 34 G C -1.253 173.655 174.900 0.012 0.000 1.289 34 G CA -0.579 44.536 45.100 0.024 0.000 0.947 34 G HN 0.624 nan 8.290 nan 0.000 0.517 35 I N -0.247 120.313 120.570 -0.016 0.000 2.722 35 I HA 0.274 4.444 4.170 0.000 0.000 0.292 35 I C 0.073 176.150 176.117 -0.067 0.000 1.267 35 I CA -0.632 60.649 61.300 -0.033 0.000 1.036 35 I CB 2.296 40.294 38.000 -0.004 0.000 1.281 35 I HN 0.646 nan 8.210 nan 0.000 0.423 36 Q N 4.417 124.171 119.800 -0.077 0.000 2.641 36 Q HA 0.208 4.548 4.340 0.000 0.000 0.225 36 Q C 0.968 176.945 176.000 -0.038 0.000 1.309 36 Q CA 0.018 55.780 55.803 -0.069 0.000 0.935 36 Q CB 0.902 29.607 28.738 -0.056 0.000 1.557 36 Q HN 0.895 nan 8.270 nan 0.000 0.563 37 A N 2.393 125.175 122.820 -0.064 0.000 2.032 37 A HA -0.202 4.118 4.320 0.000 0.000 0.221 37 A C 1.922 179.493 177.584 -0.021 0.000 1.165 37 A CA 1.946 53.955 52.037 -0.046 0.000 0.645 37 A CB -0.241 18.713 19.000 -0.077 0.000 0.807 37 A HN 0.751 nan 8.150 nan 0.000 0.453 38 S N -1.213 114.470 115.700 -0.029 0.000 2.603 38 S HA 0.001 4.471 4.470 0.000 0.000 0.220 38 S C 0.751 175.348 174.600 -0.005 0.000 0.967 38 S CA -0.239 57.945 58.200 -0.026 0.000 0.920 38 S CB -0.569 62.600 63.200 -0.051 0.000 0.773 38 S HN 0.629 nan 8.310 nan 0.000 0.529 39 H N 3.556 122.578 119.070 -0.080 0.000 2.897 39 H HA 0.142 4.698 4.556 0.000 0.000 0.347 39 H C -1.881 173.418 175.328 -0.050 0.000 1.068 39 H CA -0.897 55.099 56.048 -0.086 0.000 1.426 39 H CB 1.296 30.987 29.762 -0.117 0.000 1.410 39 H HN 0.087 nan 8.280 nan 0.000 0.597 40 P HA -0.011 nan 4.420 nan 0.000 0.236 40 P C 0.517 177.929 177.300 0.186 0.000 1.177 40 P CA 0.706 63.846 63.100 0.066 0.000 0.773 40 P CB 0.498 32.198 31.700 -0.000 0.000 0.878 41 D N -0.907 119.751 120.400 0.429 0.000 2.363 41 D HA 0.187 4.827 4.640 0.000 0.000 0.214 41 D C 0.069 176.433 176.300 0.106 0.000 1.093 41 D CA 0.194 54.355 54.000 0.268 0.000 0.837 41 D CB 0.043 41.069 40.800 0.377 0.000 0.948 41 D HN 0.109 nan 8.370 nan 0.000 0.507 42 L N 0.445 121.720 121.223 0.086 0.000 2.381 42 L HA 0.444 4.784 4.340 0.000 0.000 0.268 42 L C -0.402 176.474 176.870 0.009 0.000 0.997 42 L CA -1.038 53.802 54.840 0.000 0.000 0.818 42 L CB 1.957 43.982 42.059 -0.056 0.000 1.310 42 L HN -0.281 nan 8.230 nan 0.000 0.416 43 N N 1.987 120.681 118.700 -0.010 0.000 2.569 43 N HA 0.332 5.072 4.740 0.000 0.000 0.254 43 N C -1.359 174.126 175.510 -0.042 0.000 1.004 43 N CA -0.321 52.719 53.050 -0.017 0.000 0.904 43 N CB 1.511 39.988 38.487 -0.015 0.000 1.165 43 N HN 0.251 nan 8.380 nan 0.000 0.513 44 V N 4.067 123.958 119.914 -0.039 0.000 2.385 44 V HA 0.155 4.275 4.120 0.000 0.000 0.269 44 V C 1.292 177.328 176.094 -0.097 0.000 1.043 44 V CA -0.454 61.813 62.300 -0.056 0.000 0.906 44 V CB 1.220 33.052 31.823 0.016 0.000 0.995 44 V HN 0.502 nan 8.190 nan 0.000 0.467 45 V N 4.351 124.109 119.914 -0.260 0.000 2.951 45 V HA 0.323 4.443 4.120 0.000 0.000 0.255 45 V C 1.198 177.143 176.094 -0.248 0.000 1.088 45 V CA 1.671 63.792 62.300 -0.298 0.000 1.109 45 V CB -0.212 31.300 31.823 -0.517 0.000 0.724 45 V HN 1.016 nan 8.190 nan 0.000 0.471 46 G N -2.161 106.477 108.800 -0.269 0.000 2.428 46 G HA2 0.622 4.582 3.960 0.000 0.000 0.305 46 G HA3 0.622 4.582 3.960 0.000 0.000 0.305 46 G C -0.512 174.292 174.900 -0.160 0.000 1.260 46 G CA 0.311 45.394 45.100 -0.029 0.000 0.853 46 G HN 0.788 nan 8.290 nan 0.000 0.480 47 G N -2.027 106.509 108.800 -0.439 0.000 2.356 47 G HA2 0.714 4.674 3.960 0.000 0.000 0.288 47 G HA3 0.714 4.674 3.960 0.000 0.000 0.288 47 G C -0.929 173.181 174.900 -1.317 0.000 1.302 47 G CA 0.837 45.421 45.100 -0.859 0.000 0.887 47 G HN 2.316 nan 8.290 nan 0.000 0.521 48 A N -1.224 120.850 122.820 -1.243 0.000 2.594 48 A HA 0.986 5.306 4.320 0.000 0.000 0.291 48 A C -0.450 176.751 177.584 -0.640 0.000 1.105 48 A CA 0.368 51.796 52.037 -1.015 0.000 0.694 48 A CB 1.576 19.696 19.000 -1.467 0.000 1.291 48 A HN 2.206 nan 8.150 nan 0.000 0.410 49 S N -0.395 114.906 115.700 -0.665 0.000 2.594 49 S HA 0.685 5.155 4.470 0.000 0.000 0.296 49 S C -1.150 173.043 174.600 -0.679 0.000 1.124 49 S CA -0.395 57.555 58.200 -0.417 0.000 1.011 49 S CB 0.270 63.383 63.200 -0.145 0.000 1.016 49 S HN 0.608 nan 8.310 nan 0.000 0.485 50 F N 3.311 123.223 119.950 -0.062 0.000 2.647 50 F HA 0.378 4.905 4.527 0.000 0.000 0.300 50 F C 0.122 175.908 175.800 -0.023 0.000 1.106 50 F CA -0.275 57.703 58.000 -0.038 0.000 1.313 50 F CB 0.946 39.927 39.000 -0.032 0.000 1.007 50 F HN 0.296 nan 8.300 nan 0.000 0.536 51 V N 1.055 120.996 119.914 0.046 0.000 2.398 51 V HA 0.633 4.753 4.120 0.000 0.000 0.286 51 V C 0.451 176.543 176.094 -0.004 0.000 1.026 51 V CA -1.522 60.795 62.300 0.028 0.000 0.868 51 V CB 1.079 32.908 31.823 0.009 0.000 0.982 51 V HN 0.192 nan 8.190 nan 0.000 0.443 52 A N 3.792 126.614 122.820 0.003 0.000 2.546 52 A HA 0.495 4.815 4.320 0.000 0.000 0.243 52 A C 1.524 179.096 177.584 -0.020 0.000 1.063 52 A CA 0.804 52.836 52.037 -0.008 0.000 0.757 52 A CB -0.486 18.514 19.000 -0.001 0.000 0.991 52 A HN 2.217 nan 8.150 nan 0.000 0.503 53 G N 1.617 110.401 108.800 -0.027 0.000 2.176 53 G HA2 -0.193 3.767 3.960 0.000 0.000 0.253 53 G HA3 -0.193 3.767 3.960 0.000 0.000 0.253 53 G C -0.121 174.753 174.900 -0.042 0.000 0.979 53 G CA 0.511 45.593 45.100 -0.031 0.000 0.641 53 G HN 0.932 nan 8.290 nan 0.000 0.530 54 E N 0.317 120.488 120.200 -0.049 0.000 2.224 54 E HA 0.668 5.018 4.350 0.000 0.000 0.265 54 E C 0.411 176.965 176.600 -0.077 0.000 0.878 54 E CA -0.259 56.104 56.400 -0.063 0.000 0.759 54 E CB 1.973 31.639 29.700 -0.056 0.000 1.164 54 E HN 0.556 nan 8.360 nan 0.000 0.414 58 N N 2.238 120.306 118.700 -1.053 0.000 2.453 58 N HA 0.279 5.019 4.740 0.000 0.000 0.270 58 N C -0.470 174.850 175.510 -0.317 0.000 1.195 58 N CA 0.692 53.362 53.050 -0.634 0.000 0.902 58 N CB 0.217 38.234 38.487 -0.783 0.000 1.186 58 N HN 0.483 nan 8.380 nan 0.000 0.510 59 T N -3.279 111.135 114.554 -0.233 0.000 2.900 59 T HA 0.458 4.808 4.350 0.000 0.000 0.295 59 T C -1.582 173.049 174.700 -0.115 0.000 1.044 59 T CA -0.808 61.200 62.100 -0.154 0.000 0.995 59 T CB 2.462 71.246 68.868 -0.142 0.000 1.072 59 T HN -0.020 nan 8.240 nan 0.000 0.473 60 D N 0.655 120.992 120.400 -0.105 0.000 2.402 60 D HA 0.439 5.079 4.640 0.000 0.000 0.252 60 D C 1.046 177.283 176.300 -0.106 0.000 1.294 60 D CA -0.498 53.446 54.000 -0.094 0.000 0.948 60 D CB 0.904 41.647 40.800 -0.096 0.000 1.202 60 D HN 0.777 nan 8.370 nan 0.000 0.561 61 G N 3.102 111.852 108.800 -0.084 0.000 2.813 61 G HA2 -0.134 3.826 3.960 0.000 0.000 0.209 61 G HA3 -0.134 3.826 3.960 0.000 0.000 0.209 61 G C 1.152 176.004 174.900 -0.081 0.000 1.150 61 G CA 0.138 45.189 45.100 -0.082 0.000 0.785 61 G HN 0.528 nan 8.290 nan 0.000 0.535 62 N N -1.150 117.504 118.700 -0.076 0.000 2.436 62 N HA 0.261 5.001 4.740 0.000 0.000 0.178 62 N C 1.796 177.250 175.510 -0.093 0.000 1.026 62 N CA 1.366 54.386 53.050 -0.051 0.000 0.880 62 N CB 0.253 38.726 38.487 -0.022 0.000 1.061 62 N HN 0.209 nan 8.380 nan 0.000 0.434 63 G N -0.363 108.339 108.800 -0.162 0.000 2.313 63 G HA2 -0.317 3.643 3.960 0.000 0.000 0.215 63 G HA3 -0.317 3.643 3.960 0.000 0.000 0.215 63 G C 0.877 175.756 174.900 -0.035 0.000 1.023 63 G CA 0.393 45.261 45.100 -0.388 0.000 0.626 63 G HN 0.481 nan 8.290 nan 0.000 0.503 64 H N 1.530 120.605 119.070 0.008 0.000 2.321 64 H HA -0.143 4.413 4.556 0.000 0.000 0.295 64 H C 2.712 178.077 175.328 0.062 0.000 1.102 64 H CA 2.987 59.072 56.048 0.062 0.000 1.266 64 H CB -0.681 29.094 29.762 0.022 0.000 1.363 64 H HN 0.506 nan 8.280 nan 0.000 0.492 65 G N -0.756 108.152 108.800 0.179 0.000 2.418 65 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 65 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 65 G C 1.812 176.727 174.900 0.025 0.000 1.158 65 G CA 1.241 46.405 45.100 0.107 0.000 0.771 65 G HN 0.440 nan 8.290 nan 0.000 0.545 66 T N -0.247 114.301 114.554 -0.011 0.000 2.746 66 T HA -0.118 4.232 4.350 0.000 0.000 0.267 66 T C 2.025 176.700 174.700 -0.041 0.000 1.039 66 T CA 1.231 63.292 62.100 -0.066 0.000 1.142 66 T CB -0.359 68.424 68.868 -0.140 0.000 0.866 66 T HN 0.378 nan 8.240 nan 0.000 0.444 67 H N 0.712 119.752 119.070 -0.050 0.000 2.326 67 H HA -0.011 4.545 4.556 0.000 0.000 0.301 67 H C 2.285 177.552 175.328 -0.102 0.000 1.081 67 H CA 1.363 57.395 56.048 -0.027 0.000 1.334 67 H CB -0.323 29.482 29.762 0.072 0.000 1.385 67 H HN 0.154 nan 8.280 nan 0.000 0.504 68 V N 1.340 121.275 119.914 0.036 0.000 2.332 68 V HA -0.271 3.849 4.120 0.000 0.000 0.248 68 V C 3.021 179.079 176.094 -0.060 0.000 1.055 68 V CA 1.605 63.886 62.300 -0.032 0.000 1.038 68 V CB -1.182 30.600 31.823 -0.068 0.000 0.651 68 V HN 0.548 nan 8.190 nan 0.000 0.450 69 A N 0.511 123.300 122.820 -0.051 0.000 1.933 69 A HA -0.085 4.235 4.320 0.000 0.000 0.218 69 A C 2.419 179.939 177.584 -0.106 0.000 1.175 69 A CA 1.870 53.872 52.037 -0.058 0.000 0.628 69 A CB -1.159 17.814 19.000 -0.044 0.000 0.814 69 A HN 0.536 nan 8.150 nan 0.000 0.444 70 G N -1.260 107.442 108.800 -0.162 0.000 2.432 70 G HA2 -0.133 3.827 3.960 0.000 0.000 0.219 70 G HA3 -0.133 3.827 3.960 0.000 0.000 0.219 70 G C 1.519 176.304 174.900 -0.192 0.000 1.135 70 G CA 1.580 46.561 45.100 -0.199 0.000 0.767 70 G HN 0.428 nan 8.290 nan 0.000 0.550 71 T N 0.640 115.059 114.554 -0.225 0.000 2.821 71 T HA -0.072 4.278 4.350 0.000 0.000 0.267 71 T C 2.543 177.103 174.700 -0.233 0.000 1.046 71 T CA 1.108 63.040 62.100 -0.279 0.000 1.139 71 T CB -0.091 68.562 68.868 -0.358 0.000 0.871 71 T HN 0.087 nan 8.240 nan 0.000 0.454 72 V N 0.658 120.481 119.914 -0.151 0.000 2.379 72 V HA 0.133 4.253 4.120 0.000 0.000 0.245 72 V C 1.865 177.923 176.094 -0.060 0.000 1.044 72 V CA 1.546 63.793 62.300 -0.089 0.000 1.036 72 V CB -0.384 31.417 31.823 -0.037 0.000 0.664 72 V HN 0.514 nan 8.190 nan 0.000 0.453 73 A N -1.035 121.747 122.820 -0.064 0.000 2.579 73 A HA 0.715 5.035 4.320 0.000 0.000 0.254 73 A C 0.525 178.081 177.584 -0.045 0.000 0.873 73 A CA 0.304 52.317 52.037 -0.039 0.000 1.106 73 A CB -0.190 18.799 19.000 -0.018 0.000 1.222 73 A HN 0.440 nan 8.150 nan 0.000 0.470 74 A N 0.590 123.371 122.820 -0.065 0.000 2.531 74 A HA 0.465 4.785 4.320 0.000 0.000 0.236 74 A C 0.506 178.082 177.584 -0.013 0.000 1.062 74 A CA 0.115 52.125 52.037 -0.045 0.000 0.760 74 A CB -0.254 18.717 19.000 -0.047 0.000 0.995 74 A HN 0.709 nan 8.150 nan 0.000 0.501 75 L N 1.505 122.733 121.223 0.008 0.000 2.514 75 L HA 0.043 4.383 4.340 0.000 0.000 0.280 75 L C 0.528 177.406 176.870 0.012 0.000 1.223 75 L CA -0.183 54.665 54.840 0.014 0.000 0.864 75 L CB 0.101 42.175 42.059 0.025 0.000 1.118 75 L HN 0.694 nan 8.230 nan 0.000 0.494 76 D N 2.920 123.325 120.400 0.008 0.000 2.374 76 D HA 0.187 4.827 4.640 0.000 0.000 0.240 76 D C -0.323 175.982 176.300 0.007 0.000 1.229 76 D CA -0.111 53.892 54.000 0.005 0.000 0.895 76 D CB 0.252 41.054 40.800 0.003 0.000 1.046 76 D HN 0.686 nan 8.370 nan 0.000 0.498 77 N N 0.868 119.573 118.700 0.008 0.000 3.680 77 N HA 0.202 4.942 4.740 0.000 0.000 0.336 77 N C -0.269 175.244 175.510 0.005 0.000 1.502 77 N CA -0.508 52.547 53.050 0.009 0.000 0.658 77 N CB 0.294 38.792 38.487 0.018 0.000 3.070 77 N HN -0.033 nan 8.380 nan 0.000 0.554 78 T N -0.819 113.739 114.554 0.007 0.000 3.228 78 T HA 0.430 4.780 4.350 0.000 0.000 0.278 78 T C -0.796 173.903 174.700 -0.002 0.000 1.014 78 T CA 0.076 62.178 62.100 0.002 0.000 0.904 78 T CB -0.542 68.328 68.868 0.003 0.000 1.110 78 T HN 0.613 nan 8.240 nan 0.000 0.541 79 T N -1.234 113.320 114.554 -0.002 0.000 2.816 79 T HA 0.591 4.941 4.350 0.000 0.000 0.299 79 T C 0.582 175.245 174.700 -0.062 0.000 1.230 79 T CA 0.616 62.707 62.100 -0.015 0.000 1.007 79 T CB 1.150 70.036 68.868 0.030 0.000 1.289 79 T HN 0.374 nan 8.240 nan 0.000 0.508 80 G N 1.036 109.706 108.800 -0.217 0.000 2.591 80 G HA2 -0.189 3.771 3.960 0.000 0.000 0.298 80 G HA3 -0.189 3.771 3.960 0.000 0.000 0.298 80 G C 0.353 175.006 174.900 -0.412 0.000 1.195 80 G CA 1.095 45.819 45.100 -0.626 0.000 0.989 80 G HN 1.815 nan 8.290 nan 0.000 0.551 81 V N -2.584 117.206 119.914 -0.207 0.000 3.285 81 V HA 0.935 5.055 4.120 0.000 0.000 0.302 81 V C -0.171 175.905 176.094 -0.030 0.000 1.247 81 V CA -0.192 62.058 62.300 -0.082 0.000 1.035 81 V CB 1.630 33.408 31.823 -0.076 0.000 1.223 81 V HN 1.861 nan 8.190 nan 0.000 0.475 82 L N 1.066 122.277 121.223 -0.021 0.000 2.438 82 L HA 0.910 5.250 4.340 0.000 0.000 0.270 82 L C 0.201 177.052 176.870 -0.032 0.000 0.972 82 L CA 0.348 55.179 54.840 -0.016 0.000 0.831 82 L CB 1.093 43.151 42.059 -0.002 0.000 1.273 82 L HN 1.132 nan 8.230 nan 0.000 0.405 83 G N 2.884 111.661 108.800 -0.038 0.000 2.580 83 G HA2 0.421 4.381 3.960 0.000 0.000 0.278 83 G HA3 0.421 4.381 3.960 0.000 0.000 0.278 83 G C 0.656 175.535 174.900 -0.036 0.000 1.212 83 G CA -0.192 44.873 45.100 -0.060 0.000 0.939 83 G HN 0.540 nan 8.290 nan 0.000 0.513 84 V N 0.539 120.422 119.914 -0.052 0.000 2.453 84 V HA 0.109 4.229 4.120 0.000 0.000 0.247 84 V C 1.886 177.988 176.094 0.013 0.000 1.048 84 V CA 2.147 64.441 62.300 -0.010 0.000 1.049 84 V CB -0.201 31.612 31.823 -0.016 0.000 0.672 84 V HN 0.855 nan 8.190 nan 0.000 0.457 85 A N -0.288 122.536 122.820 0.007 0.000 3.258 85 A HA 0.560 4.880 4.320 0.000 0.000 0.318 85 A C -1.615 175.982 177.584 0.020 0.000 0.990 85 A CA -0.860 51.194 52.037 0.028 0.000 0.885 85 A CB 0.334 19.357 19.000 0.038 0.000 1.090 85 A HN 0.300 nan 8.150 nan 0.000 0.479 86 P HA -0.101 nan 4.420 nan 0.000 0.222 86 P C 1.013 178.321 177.300 0.014 0.000 1.142 86 P CA 1.430 64.534 63.100 0.008 0.000 0.788 86 P CB 0.293 31.996 31.700 0.006 0.000 0.767 87 S N -1.206 114.508 115.700 0.024 0.000 2.540 87 S HA 0.111 4.581 4.470 0.000 0.000 0.218 87 S C 0.711 175.331 174.600 0.035 0.000 0.977 87 S CA -0.433 57.783 58.200 0.026 0.000 0.918 87 S CB -0.265 62.953 63.200 0.030 0.000 0.806 87 S HN -0.003 nan 8.310 nan 0.000 0.496 88 V N 2.238 122.176 119.914 0.040 0.000 2.999 88 V HA 0.213 4.333 4.120 0.000 0.000 0.307 88 V C 0.105 176.230 176.094 0.052 0.000 1.084 88 V CA 0.187 62.521 62.300 0.057 0.000 1.155 88 V CB 1.347 33.208 31.823 0.064 0.000 0.975 88 V HN 0.275 nan 8.190 nan 0.000 0.490 89 S N 6.060 121.811 115.700 0.085 0.000 2.439 89 S HA 0.443 4.913 4.470 0.000 0.000 0.282 89 S C -0.484 174.168 174.600 0.086 0.000 1.170 89 S CA -0.236 58.003 58.200 0.064 0.000 1.054 89 S CB 0.652 63.968 63.200 0.192 0.000 0.956 89 S HN 0.635 nan 8.310 nan 0.000 0.490 90 L N 5.461 126.636 121.223 -0.079 0.000 2.296 90 L HA 0.591 4.932 4.340 0.000 0.000 0.286 90 L C -1.652 175.108 176.870 -0.184 0.000 1.023 90 L CA -0.317 54.512 54.840 -0.018 0.000 0.812 90 L CB 0.480 42.527 42.059 -0.020 0.000 1.223 90 L HN 0.512 nan 8.230 nan 0.000 0.421 91 Y N 3.594 123.944 120.300 0.084 0.000 2.393 91 Y HA 0.736 5.286 4.550 0.000 0.000 0.341 91 Y C 0.224 176.157 175.900 0.054 0.000 0.988 91 Y CA -0.888 57.262 58.100 0.083 0.000 1.078 91 Y CB 1.920 40.477 38.460 0.162 0.000 1.203 91 Y HN 0.699 nan 8.280 nan 0.000 0.453 92 A N 2.824 125.728 122.820 0.141 0.000 2.249 92 A HA 0.697 5.017 4.320 0.000 0.000 0.314 92 A C -1.174 176.419 177.584 0.014 0.000 1.290 92 A CA -0.600 51.514 52.037 0.127 0.000 0.893 92 A CB 0.160 19.314 19.000 0.257 0.000 1.165 92 A HN 0.541 nan 8.150 nan 0.000 0.530 93 V N 3.884 123.804 119.914 0.011 0.000 2.350 93 V HA 0.266 4.386 4.120 0.000 0.000 0.285 93 V C 0.260 176.374 176.094 0.033 0.000 1.014 93 V CA -0.604 61.651 62.300 -0.076 0.000 0.831 93 V CB 1.375 33.171 31.823 -0.046 0.000 1.000 93 V HN 0.893 nan 8.190 nan 0.000 0.433 94 K N 3.869 124.287 120.400 0.029 0.000 2.284 94 K HA 0.368 4.688 4.320 0.000 0.000 0.287 94 K C 0.570 177.235 176.600 0.108 0.000 1.081 94 K CA -0.188 56.135 56.287 0.059 0.000 0.910 94 K CB 1.083 33.601 32.500 0.031 0.000 1.088 94 K HN 0.639 nan 8.250 nan 0.000 0.478 95 V N 2.539 122.510 119.914 0.094 0.000 3.556 95 V HA 0.311 4.431 4.120 0.000 0.000 0.287 95 V C -0.011 176.106 176.094 0.038 0.000 1.422 95 V CA -0.337 62.018 62.300 0.092 0.000 1.038 95 V CB -0.135 31.737 31.823 0.082 0.000 0.850 95 V HN 0.476 nan 8.190 nan 0.000 0.437 96 L N 2.814 124.047 121.223 0.017 0.000 2.346 96 L HA 0.535 4.875 4.340 0.000 0.000 0.274 96 L C 0.309 177.165 176.870 -0.024 0.000 1.007 96 L CA -0.563 54.264 54.840 -0.021 0.000 0.818 96 L CB 2.031 44.060 42.059 -0.049 0.000 1.284 96 L HN 0.453 nan 8.230 nan 0.000 0.424 97 N N -0.046 118.631 118.700 -0.038 0.000 2.374 97 N HA 0.108 4.848 4.740 0.000 0.000 0.284 97 N C 0.492 175.975 175.510 -0.045 0.000 1.280 97 N CA -0.703 52.326 53.050 -0.036 0.000 0.963 97 N CB 0.643 39.109 38.487 -0.035 0.000 1.141 97 N HN 0.427 nan 8.380 nan 0.000 0.565 98 S N -0.632 115.043 115.700 -0.041 0.000 2.419 98 S HA -0.077 4.393 4.470 0.000 0.000 0.233 98 S C 1.417 175.990 174.600 -0.044 0.000 1.016 98 S CA 0.858 59.033 58.200 -0.042 0.000 0.974 98 S CB -0.266 62.912 63.200 -0.037 0.000 0.786 98 S HN 0.552 nan 8.310 nan 0.000 0.492 99 S N -0.212 115.459 115.700 -0.049 0.000 2.605 99 S HA 0.363 4.833 4.470 0.000 0.000 0.217 99 S C 1.326 175.880 174.600 -0.076 0.000 0.958 99 S CA 0.426 58.595 58.200 -0.052 0.000 0.919 99 S CB 0.449 63.622 63.200 -0.046 0.000 0.780 99 S HN 0.696 nan 8.310 nan 0.000 0.507 100 G N 1.243 109.985 108.800 -0.096 0.000 2.136 100 G HA2 -0.225 3.735 3.960 0.000 0.000 0.242 100 G HA3 -0.225 3.735 3.960 0.000 0.000 0.242 100 G C 0.106 174.920 174.900 -0.143 0.000 0.989 100 G CA 0.271 45.275 45.100 -0.160 0.000 0.682 100 G HN 0.474 nan 8.290 nan 0.000 0.522 101 S N -0.802 114.838 115.700 -0.100 0.000 2.578 101 S HA 0.874 5.344 4.470 0.000 0.000 0.301 101 S C 0.472 175.020 174.600 -0.086 0.000 1.091 101 S CA 0.203 58.346 58.200 -0.096 0.000 1.032 101 S CB 1.883 65.032 63.200 -0.085 0.000 1.064 101 S HN 1.477 nan 8.310 nan 0.000 0.508 102 G N 0.733 109.470 108.800 -0.104 0.000 2.694 102 G HA2 0.603 4.563 3.960 0.000 0.000 0.290 102 G HA3 0.603 4.563 3.960 0.000 0.000 0.290 102 G C -0.916 173.892 174.900 -0.153 0.000 1.386 102 G CA -0.612 44.433 45.100 -0.092 0.000 0.872 102 G HN 0.792 nan 8.290 nan 0.000 0.475 103 S N -0.970 114.658 115.700 -0.121 0.000 2.690 103 S HA 0.456 4.926 4.470 0.000 0.000 0.291 103 S C 0.693 175.210 174.600 -0.138 0.000 1.138 103 S CA -0.571 57.525 58.200 -0.172 0.000 1.013 103 S CB 1.177 64.338 63.200 -0.065 0.000 1.053 103 S HN 0.467 nan 8.310 nan 0.000 0.539 104 Y N 1.549 121.851 120.300 0.004 0.000 2.145 104 Y HA -0.122 4.428 4.550 0.000 0.000 0.286 104 Y C 3.227 179.121 175.900 -0.009 0.000 1.145 104 Y CA 1.801 59.901 58.100 0.001 0.000 1.148 104 Y CB -1.074 37.383 38.460 -0.004 0.000 0.981 104 Y HN 0.885 nan 8.280 nan 0.000 0.507 105 S N -0.728 115.057 115.700 0.142 0.000 2.423 105 S HA -0.087 4.383 4.470 0.000 0.000 0.231 105 S C 2.346 176.956 174.600 0.016 0.000 1.014 105 S CA 0.962 59.202 58.200 0.066 0.000 0.965 105 S CB -1.114 62.118 63.200 0.054 0.000 0.785 105 S HN 0.433 nan 8.310 nan 0.000 0.495 106 G N 1.872 110.687 108.800 0.025 0.000 2.402 106 G HA2 -0.017 3.943 3.960 0.000 0.000 0.216 106 G HA3 -0.017 3.943 3.960 0.000 0.000 0.216 106 G C 1.406 176.289 174.900 -0.029 0.000 1.162 106 G CA 0.860 45.971 45.100 0.019 0.000 0.777 106 G HN 0.563 nan 8.290 nan 0.000 0.539 107 I N 0.328 120.902 120.570 0.006 0.000 2.226 107 I HA -0.152 4.019 4.170 0.000 0.000 0.245 107 I C 2.771 178.879 176.117 -0.013 0.000 1.100 107 I CA 0.462 61.773 61.300 0.018 0.000 1.374 107 I CB -0.218 37.823 38.000 0.067 0.000 1.057 107 I HN 0.019 nan 8.210 nan 0.000 0.413 108 V N 0.187 120.099 119.914 -0.004 0.000 2.343 108 V HA -0.287 3.833 4.120 0.000 0.000 0.247 108 V C 2.538 178.554 176.094 -0.130 0.000 1.051 108 V CA 2.197 64.478 62.300 -0.031 0.000 1.036 108 V CB -0.555 31.266 31.823 -0.004 0.000 0.654 108 V HN 0.387 nan 8.190 nan 0.000 0.451 109 S N 0.477 116.028 115.700 -0.248 0.000 2.370 109 S HA -0.165 4.305 4.470 0.000 0.000 0.226 109 S C 2.066 176.249 174.600 -0.694 0.000 1.033 109 S CA 1.462 59.343 58.200 -0.533 0.000 1.011 109 S CB -0.764 61.916 63.200 -0.867 0.000 0.852 109 S HN 0.709 nan 8.310 nan 0.000 0.457 110 G N 1.717 110.185 108.800 -0.552 0.000 2.421 110 G HA2 -0.153 3.807 3.960 0.000 0.000 0.216 110 G HA3 -0.153 3.807 3.960 0.000 0.000 0.216 110 G C 1.344 176.254 174.900 0.018 0.000 1.171 110 G CA 0.811 45.789 45.100 -0.204 0.000 0.775 110 G HN 0.495 nan 8.290 nan 0.000 0.543 111 I N 0.660 121.229 120.570 -0.001 0.000 2.163 111 I HA -0.200 3.970 4.170 0.000 0.000 0.243 111 I C 2.771 178.916 176.117 0.046 0.000 1.085 111 I CA 1.502 62.830 61.300 0.047 0.000 1.347 111 I CB -0.355 37.664 38.000 0.032 0.000 1.044 111 I HN 0.243 nan 8.210 nan 0.000 0.408 112 E N -0.154 120.044 120.200 -0.004 0.000 2.085 112 E HA -0.294 4.056 4.350 0.000 0.000 0.194 112 E C 1.925 178.552 176.600 0.045 0.000 0.994 112 E CA 1.737 58.134 56.400 -0.004 0.000 0.801 112 E CB -0.290 29.388 29.700 -0.037 0.000 0.743 112 E HN 0.574 nan 8.360 nan 0.000 0.453 113 W N 1.466 122.708 121.300 -0.097 0.000 2.335 113 W HA -0.249 4.411 4.660 0.000 0.000 0.311 113 W C 2.422 178.931 176.519 -0.017 0.000 1.213 113 W CA 2.240 59.584 57.345 -0.003 0.000 1.274 113 W CB -0.267 29.274 29.460 0.135 0.000 1.148 113 W HN 0.035 nan 8.180 nan 0.000 0.498 114 A N -0.331 122.694 122.820 0.342 0.000 1.902 114 A HA -0.215 4.105 4.320 0.000 0.000 0.217 114 A C 1.887 179.418 177.584 -0.088 0.000 1.181 114 A CA 2.554 54.688 52.037 0.162 0.000 0.623 114 A CB -1.408 17.731 19.000 0.231 0.000 0.818 114 A HN 0.330 nan 8.150 nan 0.000 0.443 115 T N -0.584 113.938 114.554 -0.053 0.000 2.708 115 T HA -0.123 4.227 4.350 0.000 0.000 0.266 115 T C 2.017 176.625 174.700 -0.152 0.000 1.037 115 T CA 1.936 63.987 62.100 -0.080 0.000 1.146 115 T CB -0.578 68.264 68.868 -0.042 0.000 0.865 115 T HN 0.506 nan 8.240 nan 0.000 0.435 116 T N 2.267 116.702 114.554 -0.198 0.000 2.788 116 T HA -0.045 4.305 4.350 0.000 0.000 0.268 116 T C 1.569 176.061 174.700 -0.346 0.000 1.044 116 T CA 0.795 62.751 62.100 -0.240 0.000 1.139 116 T CB -0.263 68.450 68.868 -0.258 0.000 0.867 116 T HN 0.401 nan 8.240 nan 0.000 0.454 117 N N 0.606 118.972 118.700 -0.557 0.000 2.362 117 N HA 0.153 4.893 4.740 0.000 0.000 0.204 117 N C 1.042 176.288 175.510 -0.441 0.000 1.166 117 N CA 0.407 53.071 53.050 -0.643 0.000 0.831 117 N CB 0.503 38.236 38.487 -1.257 0.000 1.008 117 N HN 0.485 nan 8.380 nan 0.000 0.472 118 G N 1.407 110.027 108.800 -0.299 0.000 2.198 118 G HA2 -0.252 3.708 3.960 0.000 0.000 0.257 118 G HA3 -0.252 3.708 3.960 0.000 0.000 0.257 118 G C 0.301 175.086 174.900 -0.192 0.000 1.042 118 G CA -0.103 44.872 45.100 -0.208 0.000 0.791 118 G HN 0.142 nan 8.290 nan 0.000 0.502 119 M N 0.301 119.784 119.600 -0.195 0.000 2.245 119 M HA 0.214 4.694 4.480 0.000 0.000 0.330 119 M C 1.179 177.451 176.300 -0.047 0.000 1.098 119 M CA 0.060 55.285 55.300 -0.127 0.000 1.172 119 M CB 0.223 32.783 32.600 -0.066 0.000 1.467 119 M HN 0.130 nan 8.290 nan 0.000 0.454 120 D N 0.732 121.128 120.400 -0.007 0.000 2.240 120 D HA 0.104 4.744 4.640 0.000 0.000 0.206 120 D C 0.098 176.424 176.300 0.044 0.000 0.963 120 D CA 0.947 54.958 54.000 0.019 0.000 0.863 120 D CB 0.643 41.461 40.800 0.030 0.000 0.973 120 D HN 0.276 nan 8.370 nan 0.000 0.501 121 V N 1.204 121.153 119.914 0.058 0.000 2.841 121 V HA 0.403 4.523 4.120 0.000 0.000 0.310 121 V C -0.531 175.612 176.094 0.082 0.000 1.090 121 V CA -0.764 61.580 62.300 0.073 0.000 0.930 121 V CB 2.989 34.857 31.823 0.076 0.000 1.014 121 V HN -0.123 nan 8.190 nan 0.000 0.425 122 I N 3.066 123.687 120.570 0.086 0.000 2.509 122 I HA 0.468 4.638 4.170 0.000 0.000 0.293 122 I C -0.554 175.616 176.117 0.088 0.000 1.020 122 I CA -0.440 60.917 61.300 0.094 0.000 1.088 122 I CB 2.160 40.217 38.000 0.094 0.000 1.267 122 I HN 0.700 nan 8.210 nan 0.000 0.430 123 N N 6.655 125.410 118.700 0.091 0.000 2.392 123 N HA 0.566 5.306 4.740 0.000 0.000 0.283 123 N C -1.344 174.220 175.510 0.090 0.000 1.003 123 N CA -0.447 52.653 53.050 0.083 0.000 0.892 123 N CB 1.195 39.727 38.487 0.075 0.000 1.193 123 N HN 0.467 nan 8.380 nan 0.000 0.487 124 M N 2.361 122.013 119.600 0.087 0.000 1.987 124 M HA 0.222 4.702 4.480 0.000 0.000 0.298 124 M C -0.558 175.801 176.300 0.098 0.000 0.892 124 M CA -0.458 54.899 55.300 0.095 0.000 0.885 124 M CB 1.402 34.058 32.600 0.093 0.000 1.469 124 M HN 0.410 nan 8.290 nan 0.000 0.389 125 S N 4.709 120.484 115.700 0.125 0.000 4.120 125 S HA 0.448 4.918 4.470 0.000 0.000 0.196 125 S C -0.486 174.219 174.600 0.175 0.000 1.447 125 S CA -0.464 57.831 58.200 0.158 0.000 0.939 125 S CB -0.889 62.427 63.200 0.195 0.000 1.496 125 S HN 0.556 nan 8.310 nan 0.000 0.460 126 L N -1.921 119.362 121.223 0.100 0.000 2.940 126 L HA 1.047 5.387 4.340 0.000 0.000 0.270 126 L C -0.503 176.397 176.870 0.049 0.000 1.030 126 L CA -0.672 54.201 54.840 0.055 0.000 0.928 126 L CB 0.800 42.885 42.059 0.044 0.000 1.506 126 L HN 0.246 nan 8.230 nan 0.000 0.405 127 G N -1.863 106.959 108.800 0.035 0.000 2.328 127 G HA2 0.675 4.635 3.960 0.000 0.000 0.299 127 G HA3 0.675 4.635 3.960 0.000 0.000 0.299 127 G C -1.122 173.811 174.900 0.055 0.000 1.435 127 G CA 0.168 45.304 45.100 0.060 0.000 0.865 127 G HN 1.642 nan 8.290 nan 0.000 0.601 128 G N -1.903 106.961 108.800 0.108 0.000 2.645 128 G HA2 0.749 4.709 3.960 0.000 0.000 0.292 128 G HA3 0.749 4.709 3.960 0.000 0.000 0.292 128 G C 0.775 175.784 174.900 0.182 0.000 1.415 128 G CA 0.793 45.960 45.100 0.112 0.000 0.785 128 G HN 1.797 nan 8.290 nan 0.000 0.483 129 A N -0.526 122.391 122.820 0.162 0.000 1.968 129 A HA 0.440 4.760 4.320 0.000 0.000 0.217 129 A C 1.425 179.195 177.584 0.310 0.000 1.169 129 A CA 1.791 53.936 52.037 0.180 0.000 0.638 129 A CB -0.304 18.761 19.000 0.107 0.000 0.812 129 A HN 0.672 nan 8.150 nan 0.000 0.446 130 S N -2.082 113.763 115.700 0.243 0.000 2.607 130 S HA 0.623 5.093 4.470 0.000 0.000 0.303 130 S C 0.388 174.878 174.600 -0.184 0.000 1.086 130 S CA -0.260 57.939 58.200 -0.002 0.000 0.995 130 S CB 1.722 64.913 63.200 -0.014 0.000 1.084 130 S HN 0.608 nan 8.310 nan 0.000 0.507 131 G N 0.797 109.074 108.800 -0.872 0.000 2.671 131 G HA2 0.712 4.672 3.960 0.000 0.000 0.275 131 G HA3 0.712 4.672 3.960 0.000 0.000 0.275 131 G C -0.674 173.859 174.900 -0.611 0.000 1.368 131 G CA -0.461 44.246 45.100 -0.655 0.000 1.044 131 G HN 0.930 nan 8.290 nan 0.000 0.543 132 S N -2.914 112.537 115.700 -0.413 0.000 2.579 132 S HA 0.467 4.937 4.470 0.000 0.000 0.272 132 S C 0.923 175.402 174.600 -0.201 0.000 1.141 132 S CA 0.564 58.523 58.200 -0.402 0.000 0.843 132 S CB 1.307 64.177 63.200 -0.551 0.000 1.122 132 S HN 1.238 nan 8.310 nan 0.000 0.468 133 T N -0.779 113.670 114.554 -0.175 0.000 2.904 133 T HA 0.051 4.401 4.350 0.000 0.000 0.267 133 T C 1.949 176.566 174.700 -0.138 0.000 1.059 133 T CA 1.262 63.278 62.100 -0.140 0.000 1.137 133 T CB -0.834 67.970 68.868 -0.107 0.000 0.879 133 T HN 1.067 nan 8.240 nan 0.000 0.467 134 A N 1.167 123.916 122.820 -0.118 0.000 1.968 134 A HA 0.232 4.552 4.320 0.000 0.000 0.217 134 A C 2.457 179.986 177.584 -0.091 0.000 1.169 134 A CA 1.424 53.408 52.037 -0.089 0.000 0.638 134 A CB -0.759 18.205 19.000 -0.060 0.000 0.812 134 A HN 0.583 nan 8.150 nan 0.000 0.446 135 M N -0.767 118.781 119.600 -0.086 0.000 2.132 135 M HA -0.123 4.357 4.480 0.000 0.000 0.263 135 M C 2.179 178.378 176.300 -0.169 0.000 1.065 135 M CA 1.947 57.229 55.300 -0.031 0.000 1.122 135 M CB -0.157 32.506 32.600 0.105 0.000 1.365 135 M HN 0.406 nan 8.290 nan 0.000 0.411 136 K N -0.141 120.031 120.400 -0.380 0.000 2.057 136 K HA -0.229 4.092 4.320 0.000 0.000 0.207 136 K C 1.889 178.264 176.600 -0.375 0.000 1.049 136 K CA 1.793 57.626 56.287 -0.756 0.000 0.931 136 K CB -0.072 32.000 32.500 -0.713 0.000 0.714 136 K HN 0.468 nan 8.250 nan 0.000 0.440 137 Q N -0.200 119.466 119.800 -0.224 0.000 2.050 137 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 137 Q C 2.021 177.960 176.000 -0.100 0.000 0.980 137 Q CA 1.849 57.570 55.803 -0.136 0.000 0.840 137 Q CB -0.175 28.505 28.738 -0.096 0.000 0.898 137 Q HN 0.407 nan 8.270 nan 0.000 0.424 138 A N 0.296 123.062 122.820 -0.090 0.000 1.865 138 A HA -0.220 4.100 4.320 0.000 0.000 0.217 138 A C 2.311 179.879 177.584 -0.027 0.000 1.191 138 A CA 2.112 54.121 52.037 -0.047 0.000 0.623 138 A CB -1.307 17.676 19.000 -0.028 0.000 0.826 138 A HN 0.375 nan 8.150 nan 0.000 0.444 139 V N -1.636 118.253 119.914 -0.041 0.000 2.343 139 V HA -0.228 3.892 4.120 0.000 0.000 0.247 139 V C 1.836 177.938 176.094 0.013 0.000 1.051 139 V CA 2.532 64.831 62.300 -0.001 0.000 1.036 139 V CB -1.127 30.714 31.823 0.030 0.000 0.654 139 V HN 0.409 nan 8.190 nan 0.000 0.451 140 D N 0.827 121.205 120.400 -0.036 0.000 2.144 140 D HA -0.128 4.512 4.640 0.000 0.000 0.199 140 D C 2.133 178.468 176.300 0.059 0.000 0.984 140 D CA 1.925 55.938 54.000 0.021 0.000 0.834 140 D CB -0.486 40.292 40.800 -0.036 0.000 0.955 140 D HN 0.688 nan 8.370 nan 0.000 0.465 141 N N 0.098 118.806 118.700 0.013 0.000 2.216 141 N HA -0.035 4.705 4.740 0.000 0.000 0.183 141 N C 1.801 177.328 175.510 0.029 0.000 1.017 141 N CA 0.779 53.836 53.050 0.011 0.000 0.861 141 N CB 0.102 38.581 38.487 -0.014 0.000 0.986 141 N HN 0.045 nan 8.380 nan 0.000 0.428 142 A N 0.650 123.497 122.820 0.045 0.000 1.908 142 A HA -0.230 4.090 4.320 0.000 0.000 0.218 142 A C 2.009 179.659 177.584 0.110 0.000 1.181 142 A CA 1.288 53.361 52.037 0.060 0.000 0.627 142 A CB -0.935 18.105 19.000 0.067 0.000 0.818 142 A HN 0.468 nan 8.150 nan 0.000 0.445 143 Y N 0.484 120.780 120.300 -0.006 0.000 2.200 143 Y HA -0.004 4.546 4.550 0.000 0.000 0.290 143 Y C 2.678 178.574 175.900 -0.007 0.000 1.137 143 Y CA 0.949 59.049 58.100 0.000 0.000 1.163 143 Y CB -0.713 37.751 38.460 0.007 0.000 0.988 143 Y HN 0.298 nan 8.280 nan 0.000 0.518 144 A N 0.506 123.331 122.820 0.007 0.000 1.972 144 A HA -0.158 4.162 4.320 0.000 0.000 0.219 144 A C 2.178 179.704 177.584 -0.096 0.000 1.169 144 A CA 1.460 53.442 52.037 -0.092 0.000 0.635 144 A CB -0.508 18.476 19.000 -0.026 0.000 0.810 144 A HN 0.459 nan 8.150 nan 0.000 0.446 145 R N -1.282 119.186 120.500 -0.053 0.000 2.313 145 R HA 0.124 4.464 4.340 0.000 0.000 0.199 145 R C 1.170 177.431 176.300 -0.066 0.000 0.958 145 R CA 0.654 56.720 56.100 -0.055 0.000 1.047 145 R CB -0.148 30.129 30.300 -0.040 0.000 0.955 145 R HN 0.741 nan 8.270 nan 0.000 0.481 146 G N 0.344 109.088 108.800 -0.093 0.000 2.179 146 G HA2 -0.229 3.731 3.960 0.000 0.000 0.220 146 G HA3 -0.229 3.731 3.960 0.000 0.000 0.220 146 G C 0.122 175.010 174.900 -0.020 0.000 0.990 146 G CA -0.169 44.883 45.100 -0.081 0.000 0.646 146 G HN 0.123 nan 8.290 nan 0.000 0.517 147 V N 1.440 121.369 119.914 0.025 0.000 2.509 147 V HA 0.540 4.660 4.120 0.000 0.000 0.284 147 V C 1.045 177.225 176.094 0.144 0.000 1.047 147 V CA -0.734 61.605 62.300 0.065 0.000 0.952 147 V CB 1.816 33.676 31.823 0.062 0.000 0.988 147 V HN 0.239 nan 8.190 nan 0.000 0.469 148 V N 5.598 125.589 119.914 0.129 0.000 2.488 148 V HA 0.233 4.353 4.120 0.000 0.000 0.277 148 V C 0.068 176.236 176.094 0.123 0.000 1.046 148 V CA -0.202 62.195 62.300 0.161 0.000 0.986 148 V CB 1.363 33.258 31.823 0.119 0.000 0.989 148 V HN 0.621 nan 8.190 nan 0.000 0.475 149 V N 6.213 126.191 119.914 0.106 0.000 2.357 149 V HA 0.479 4.599 4.120 0.000 0.000 0.284 149 V C -0.178 175.935 176.094 0.032 0.000 1.018 149 V CA -0.489 61.850 62.300 0.064 0.000 0.841 149 V CB 1.631 33.489 31.823 0.059 0.000 0.991 149 V HN 0.605 nan 8.190 nan 0.000 0.437 150 V N 3.618 123.561 119.914 0.049 0.000 2.604 150 V HA 0.959 5.079 4.120 0.000 0.000 0.305 150 V C 0.166 176.290 176.094 0.050 0.000 1.043 150 V CA -0.411 61.914 62.300 0.043 0.000 0.888 150 V CB 1.732 33.587 31.823 0.054 0.000 0.995 150 V HN 1.026 nan 8.190 nan 0.000 0.429 151 A N 2.943 125.786 122.820 0.038 0.000 2.539 151 A HA 0.936 5.256 4.320 0.000 0.000 0.296 151 A C -0.204 177.400 177.584 0.033 0.000 1.073 151 A CA -0.325 51.738 52.037 0.044 0.000 0.700 151 A CB 1.621 20.646 19.000 0.042 0.000 1.296 151 A HN 1.514 nan 8.150 nan 0.000 0.405 152 A N 0.542 123.390 122.820 0.047 0.000 2.477 152 A HA 0.517 4.837 4.320 0.000 0.000 0.246 152 A C 1.339 178.927 177.584 0.007 0.000 1.078 152 A CA 0.399 52.463 52.037 0.044 0.000 0.770 152 A CB -0.042 18.998 19.000 0.066 0.000 1.011 152 A HN 2.163 nan 8.150 nan 0.000 0.494 153 A N 2.281 125.095 122.820 -0.010 0.000 2.015 153 A HA 0.451 4.771 4.320 0.000 0.000 0.219 153 A C 1.385 178.936 177.584 -0.056 0.000 1.163 153 A CA 1.589 53.591 52.037 -0.058 0.000 0.646 153 A CB -0.666 18.290 19.000 -0.073 0.000 0.806 153 A HN 2.741 nan 8.150 nan 0.000 0.448 154 G N -1.785 107.012 108.800 -0.005 0.000 2.335 154 G HA2 0.160 4.120 3.960 0.000 0.000 0.592 154 G HA3 0.160 4.120 3.960 0.000 0.000 0.592 154 G C -1.057 173.874 174.900 0.052 0.000 1.442 154 G CA -0.360 44.741 45.100 0.002 0.000 0.976 154 G HN 0.141 nan 8.290 nan 0.000 0.652 155 N N 0.257 118.990 118.700 0.055 0.000 2.541 155 N HA 0.287 5.027 4.740 0.000 0.000 0.297 155 N C 0.907 176.476 175.510 0.097 0.000 1.503 155 N CA 0.133 53.255 53.050 0.120 0.000 0.919 155 N CB 1.261 39.753 38.487 0.009 0.000 1.305 155 N HN 0.359 nan 8.380 nan 0.000 0.501 156 S N -0.595 115.142 115.700 0.061 0.000 2.556 156 S HA 0.293 4.763 4.470 0.000 0.000 0.216 156 S C 1.270 175.900 174.600 0.050 0.000 0.970 156 S CA 0.076 58.301 58.200 0.043 0.000 0.912 156 S CB 0.385 63.592 63.200 0.012 0.000 0.790 156 S HN 0.673 nan 8.310 nan 0.000 0.504 157 G N 2.807 111.643 108.800 0.060 0.000 2.697 157 G HA2 -0.264 3.696 3.960 0.000 0.000 0.240 157 G HA3 -0.264 3.696 3.960 0.000 0.000 0.240 157 G C -0.520 174.399 174.900 0.032 0.000 1.346 157 G CA -0.151 44.975 45.100 0.044 0.000 0.887 157 G HN 0.689 nan 8.290 nan 0.000 0.569 158 N N -1.680 117.059 118.700 0.066 0.000 2.381 158 N HA 0.747 5.487 4.740 0.000 0.000 0.294 158 N C -0.794 174.780 175.510 0.105 0.000 1.216 158 N CA -0.287 52.828 53.050 0.108 0.000 0.803 158 N CB 2.235 40.864 38.487 0.235 0.000 1.372 158 N HN 1.241 nan 8.380 nan 0.000 0.500 159 S N -0.658 115.114 115.700 0.120 0.000 2.511 159 S HA 0.596 5.066 4.470 0.000 0.000 0.233 159 S C 0.447 175.102 174.600 0.092 0.000 1.104 159 S CA -0.378 57.877 58.200 0.091 0.000 1.129 159 S CB 0.400 63.636 63.200 0.061 0.000 1.159 159 S HN 1.313 nan 8.310 nan 0.000 0.451 160 G N 2.856 111.711 108.800 0.092 0.000 2.552 160 G HA2 -0.262 3.698 3.960 0.000 0.000 0.265 160 G HA3 -0.262 3.698 3.960 0.000 0.000 0.265 160 G C 0.609 175.543 174.900 0.057 0.000 1.234 160 G CA -0.013 45.122 45.100 0.058 0.000 0.944 160 G HN 1.304 nan 8.290 nan 0.000 0.568 161 S N 1.119 116.819 115.700 0.000 0.000 2.671 161 S HA 0.328 4.799 4.470 0.000 0.000 0.220 161 S C 0.880 175.527 174.600 0.078 0.000 0.951 161 S CA 1.040 59.191 58.200 -0.083 0.000 0.932 161 S CB -0.017 63.100 63.200 -0.139 0.000 0.777 161 S HN 0.853 nan 8.310 nan 0.000 0.508 162 T N 2.591 117.235 114.554 0.151 0.000 2.889 162 T HA 0.202 4.552 4.350 0.000 0.000 0.291 162 T C 0.056 174.860 174.700 0.173 0.000 0.995 162 T CA -0.566 61.624 62.100 0.151 0.000 1.092 162 T CB 0.593 69.511 68.868 0.083 0.000 0.954 162 T HN 0.155 nan 8.240 nan 0.000 0.506 163 N N 1.693 120.443 118.700 0.085 0.000 2.431 163 N HA 0.144 4.884 4.740 0.000 0.000 0.265 163 N C 0.849 176.310 175.510 -0.082 0.000 1.184 163 N CA -0.113 52.904 53.050 -0.054 0.000 0.943 163 N CB 0.448 38.903 38.487 -0.052 0.000 1.080 163 N HN 0.718 nan 8.380 nan 0.000 0.477 164 T N 0.645 115.119 114.554 -0.134 0.000 3.215 164 T HA 0.278 4.628 4.350 0.000 0.000 0.271 164 T C 0.587 175.207 174.700 -0.134 0.000 1.012 164 T CA -0.412 61.630 62.100 -0.096 0.000 0.899 164 T CB -0.412 68.419 68.868 -0.062 0.000 1.089 164 T HN 0.297 nan 8.240 nan 0.000 0.552 165 I N 2.798 123.251 120.570 -0.195 0.000 2.587 165 I HA 0.343 4.513 4.170 0.000 0.000 0.284 165 I C 1.326 177.265 176.117 -0.298 0.000 1.134 165 I CA -0.242 60.914 61.300 -0.240 0.000 1.410 165 I CB 0.420 38.257 38.000 -0.271 0.000 1.392 165 I HN 0.373 nan 8.210 nan 0.000 0.545 166 G N 5.741 114.391 108.800 -0.249 0.000 2.557 166 G HA2 0.383 4.343 3.960 0.000 0.000 0.292 166 G HA3 0.383 4.343 3.960 0.000 0.000 0.292 166 G C -1.278 173.352 174.900 -0.451 0.000 1.237 166 G CA -0.324 44.629 45.100 -0.244 0.000 0.978 166 G HN 0.430 nan 8.290 nan 0.000 0.498 167 Y N -0.191 120.034 120.300 -0.125 0.000 2.387 167 Y HA 0.363 4.914 4.550 0.000 0.000 0.336 167 Y C -1.202 174.661 175.900 -0.060 0.000 1.067 167 Y CA -1.911 56.059 58.100 -0.216 0.000 1.114 167 Y CB 2.822 41.161 38.460 -0.203 0.000 1.208 167 Y HN 0.321 nan 8.280 nan 0.000 0.458 168 P HA 0.033 nan 4.420 nan 0.000 0.251 168 P C 0.904 178.178 177.300 -0.044 0.000 1.223 168 P CA 0.834 64.013 63.100 0.131 0.000 0.796 168 P CB 0.290 32.159 31.700 0.283 0.000 1.068 169 A N 1.583 124.341 122.820 -0.104 0.000 1.917 169 A HA -0.230 4.090 4.320 0.000 0.000 0.219 169 A C 2.343 179.797 177.584 -0.216 0.000 1.182 169 A CA 1.864 53.826 52.037 -0.125 0.000 0.633 169 A CB -1.331 17.594 19.000 -0.125 0.000 0.819 169 A HN 0.113 nan 8.150 nan 0.000 0.448 170 K N -1.668 118.466 120.400 -0.445 0.000 2.211 170 K HA -0.140 4.180 4.320 0.000 0.000 0.204 170 K C -0.367 176.070 176.600 -0.271 0.000 1.047 170 K CA 0.537 56.526 56.287 -0.497 0.000 0.935 170 K CB -0.249 31.639 32.500 -1.020 0.000 0.728 170 K HN 0.519 nan 8.250 nan 0.000 0.452 171 Y N 1.824 122.110 120.300 -0.024 0.000 2.597 171 Y HA -0.112 4.438 4.550 0.000 0.000 0.336 171 Y C 1.449 177.322 175.900 -0.045 0.000 1.216 171 Y CA -0.432 57.682 58.100 0.022 0.000 1.463 171 Y CB 0.310 38.801 38.460 0.051 0.000 1.303 171 Y HN 0.215 nan 8.280 nan 0.000 0.576 172 D N -0.878 119.614 120.400 0.154 0.000 2.371 172 D HA -0.117 4.523 4.640 0.000 0.000 0.221 172 D C 0.782 177.034 176.300 -0.081 0.000 0.986 172 D CA 1.054 55.071 54.000 0.027 0.000 0.899 172 D CB -0.156 40.663 40.800 0.031 0.000 0.902 172 D HN 0.458 nan 8.370 nan 0.000 0.530 173 S N -0.315 115.327 115.700 -0.098 0.000 2.634 173 S HA 0.262 4.732 4.470 0.000 0.000 0.221 173 S C 0.507 174.839 174.600 -0.445 0.000 0.952 173 S CA -0.624 57.329 58.200 -0.412 0.000 0.930 173 S CB 0.393 63.470 63.200 -0.206 0.000 0.780 173 S HN 0.066 nan 8.310 nan 0.000 0.498 174 V N 2.270 122.075 119.914 -0.181 0.000 2.604 174 V HA 0.443 4.563 4.120 0.000 0.000 0.305 174 V C -0.201 175.835 176.094 -0.097 0.000 1.043 174 V CA -1.042 61.194 62.300 -0.106 0.000 0.888 174 V CB 1.703 33.541 31.823 0.025 0.000 0.995 174 V HN 0.398 nan 8.190 nan 0.000 0.429 175 I N 3.840 124.367 120.570 -0.073 0.000 2.471 175 I HA 0.427 4.597 4.170 0.000 0.000 0.286 175 I C 0.772 176.872 176.117 -0.029 0.000 1.079 175 I CA 0.079 61.352 61.300 -0.045 0.000 1.398 175 I CB 1.074 39.064 38.000 -0.016 0.000 1.403 175 I HN 0.699 nan 8.210 nan 0.000 0.530 176 A N 7.362 130.155 122.820 -0.044 0.000 2.269 176 A HA 0.582 4.902 4.320 0.000 0.000 0.302 176 A C -0.283 177.281 177.584 -0.032 0.000 1.266 176 A CA -0.411 51.594 52.037 -0.052 0.000 0.894 176 A CB 0.302 19.247 19.000 -0.092 0.000 1.147 176 A HN 0.503 nan 8.150 nan 0.000 0.537 177 V N 2.963 122.872 119.914 -0.009 0.000 2.435 177 V HA 0.648 4.768 4.120 0.000 0.000 0.290 177 V C 1.017 177.115 176.094 0.007 0.000 1.030 177 V CA -0.121 62.184 62.300 0.009 0.000 0.881 177 V CB 1.353 33.200 31.823 0.040 0.000 0.983 177 V HN 1.037 nan 8.190 nan 0.000 0.445 178 G N 2.502 111.297 108.800 -0.008 0.000 2.488 178 G HA2 0.698 4.658 3.960 0.000 0.000 0.318 178 G HA3 0.698 4.658 3.960 0.000 0.000 0.318 178 G C -0.478 174.426 174.900 0.006 0.000 1.188 178 G CA -0.287 44.801 45.100 -0.020 0.000 0.944 178 G HN 1.093 nan 8.290 nan 0.000 0.495 179 A N -0.653 122.161 122.820 -0.009 0.000 2.324 179 A HA 0.760 5.080 4.320 0.000 0.000 0.330 179 A C 0.046 177.578 177.584 -0.087 0.000 1.165 179 A CA -0.377 51.658 52.037 -0.003 0.000 0.813 179 A CB 1.328 20.396 19.000 0.114 0.000 1.197 179 A HN 1.871 nan 8.150 nan 0.000 0.484 180 V N -0.041 119.857 119.914 -0.027 0.000 3.113 180 V HA 0.855 4.975 4.120 0.000 0.000 0.316 180 V C -0.505 175.608 176.094 0.031 0.000 1.125 180 V CA -0.665 61.624 62.300 -0.019 0.000 1.026 180 V CB 1.799 33.639 31.823 0.029 0.000 1.080 180 V HN 0.965 nan 8.190 nan 0.000 0.444 181 D N 0.610 121.016 120.400 0.010 0.000 2.567 181 D HA 0.349 4.989 4.640 0.000 0.000 0.275 181 D C 1.326 177.598 176.300 -0.047 0.000 1.195 181 D CA 0.149 54.162 54.000 0.022 0.000 1.087 181 D CB 0.726 41.497 40.800 -0.048 0.000 1.165 181 D HN 0.782 nan 8.370 nan 0.000 0.609 182 S N -1.215 114.255 115.700 -0.384 0.000 2.474 182 S HA -0.128 4.342 4.470 0.000 0.000 0.235 182 S C 0.807 175.244 174.600 -0.271 0.000 0.997 182 S CA 0.372 58.144 58.200 -0.714 0.000 0.949 182 S CB -0.626 61.817 63.200 -1.262 0.000 0.766 182 S HN 0.445 nan 8.310 nan 0.000 0.517 183 N N 1.011 119.615 118.700 -0.160 0.000 2.322 183 N HA 0.191 4.931 4.740 0.000 0.000 0.194 183 N C -0.123 175.363 175.510 -0.039 0.000 1.126 183 N CA 0.543 53.542 53.050 -0.085 0.000 0.845 183 N CB 0.326 38.770 38.487 -0.072 0.000 0.976 183 N HN 0.357 nan 8.380 nan 0.000 0.475 184 S N 0.043 115.733 115.700 -0.017 0.000 3.482 184 S HA -0.163 4.307 4.470 0.000 0.000 0.294 184 S C -0.204 174.408 174.600 0.020 0.000 1.244 184 S CA 0.312 58.520 58.200 0.014 0.000 0.911 184 S CB -1.758 61.448 63.200 0.009 0.000 1.070 184 S HN 0.558 nan 8.310 nan 0.000 0.614 185 N N 0.497 119.200 118.700 0.006 0.000 2.466 185 N HA 0.436 5.176 4.740 0.000 0.000 0.294 185 N C -0.071 175.444 175.510 0.008 0.000 1.129 185 N CA -0.925 52.141 53.050 0.026 0.000 0.931 185 N CB 0.778 39.256 38.487 -0.015 0.000 1.193 185 N HN 0.318 nan 8.380 nan 0.000 0.500 186 R N 1.351 121.873 120.500 0.036 0.000 2.590 186 R HA 0.313 4.653 4.340 0.000 0.000 0.274 186 R C -0.594 175.579 176.300 -0.211 0.000 1.061 186 R CA -0.334 55.690 56.100 -0.126 0.000 1.081 186 R CB 0.399 30.518 30.300 -0.303 0.000 0.984 186 R HN 0.559 nan 8.270 nan 0.000 0.448 187 A N 2.959 125.571 122.820 -0.346 0.000 2.322 187 A HA 0.225 4.545 4.320 0.000 0.000 0.269 187 A C 0.882 178.138 177.584 -0.546 0.000 1.094 187 A CA -0.316 51.394 52.037 -0.545 0.000 0.807 187 A CB 0.895 19.254 19.000 -1.070 0.000 1.047 187 A HN 0.980 nan 8.150 nan 0.000 0.487 188 S N 0.668 116.124 115.700 -0.405 0.000 2.423 188 S HA -0.139 4.332 4.470 0.000 0.000 0.231 188 S C 1.201 175.717 174.600 -0.141 0.000 1.014 188 S CA 1.753 59.828 58.200 -0.208 0.000 0.965 188 S CB -0.579 62.578 63.200 -0.071 0.000 0.785 188 S HN 0.899 nan 8.310 nan 0.000 0.495 189 F N 2.021 121.962 119.950 -0.014 0.000 2.748 189 F HA 0.380 4.907 4.527 0.000 0.000 0.299 189 F C 0.960 176.746 175.800 -0.024 0.000 1.154 189 F CA -0.597 57.396 58.000 -0.013 0.000 1.446 189 F CB -0.967 38.031 39.000 -0.005 0.000 1.112 189 F HN -0.008 nan 8.300 nan 0.000 0.584 190 S N 1.241 116.860 115.700 -0.136 0.000 2.516 190 S HA 0.183 4.653 4.470 0.000 0.000 0.282 190 S C 0.585 175.163 174.600 -0.036 0.000 1.286 190 S CA -0.482 57.697 58.200 -0.033 0.000 1.066 190 S CB 0.008 63.093 63.200 -0.193 0.000 0.884 190 S HN 0.368 nan 8.310 nan 0.000 0.491 191 S N 2.521 118.211 115.700 -0.018 0.000 2.572 191 S HA 0.334 4.804 4.470 0.000 0.000 0.267 191 S C 0.043 174.528 174.600 -0.191 0.000 1.361 191 S CA -0.142 58.006 58.200 -0.086 0.000 1.009 191 S CB 0.628 63.773 63.200 -0.091 0.000 0.888 191 S HN 0.941 nan 8.310 nan 0.000 0.553 192 V N -1.514 118.222 119.914 -0.297 0.000 3.040 192 V HA 1.089 5.209 4.120 0.000 0.000 0.312 192 V C -0.009 175.594 176.094 -0.817 0.000 1.115 192 V CA -0.125 61.803 62.300 -0.620 0.000 0.998 192 V CB 1.378 32.761 31.823 -0.734 0.000 1.042 192 V HN 1.217 nan 8.190 nan 0.000 0.433 193 G N 0.381 108.478 108.800 -1.171 0.000 2.339 193 G HA2 0.616 4.576 3.960 0.000 0.000 0.302 193 G HA3 0.616 4.576 3.960 0.000 0.000 0.302 193 G C 0.281 174.910 174.900 -0.451 0.000 1.425 193 G CA -0.100 44.528 45.100 -0.787 0.000 0.899 193 G HN 1.709 nan 8.290 nan 0.000 0.619 194 A N -0.376 122.359 122.820 -0.141 0.000 1.948 194 A HA 0.011 4.331 4.320 0.000 0.000 0.220 194 A C 1.879 179.416 177.584 -0.078 0.000 1.177 194 A CA 2.592 54.613 52.037 -0.026 0.000 0.636 194 A CB -0.391 18.622 19.000 0.022 0.000 0.815 194 A HN 0.730 nan 8.150 nan 0.000 0.449 195 E N -0.791 119.335 120.200 -0.124 0.000 2.482 195 E HA 0.105 4.455 4.350 0.000 0.000 0.196 195 E C 0.432 176.960 176.600 -0.120 0.000 1.047 195 E CA -0.236 56.096 56.400 -0.113 0.000 0.869 195 E CB -0.325 29.292 29.700 -0.139 0.000 0.836 195 E HN 0.520 nan 8.360 nan 0.000 0.520 196 L N 1.155 122.282 121.223 -0.160 0.000 2.540 196 L HA -0.046 4.294 4.340 0.000 0.000 0.276 196 L C 1.072 177.898 176.870 -0.074 0.000 1.212 196 L CA 0.870 55.627 54.840 -0.138 0.000 0.893 196 L CB 0.746 42.685 42.059 -0.199 0.000 1.138 196 L HN 0.009 nan 8.230 nan 0.000 0.491 197 E N 3.436 123.607 120.200 -0.048 0.000 2.279 197 E HA 0.207 4.557 4.350 0.000 0.000 0.199 197 E C -0.345 176.258 176.600 0.006 0.000 0.893 197 E CA 0.644 57.035 56.400 -0.017 0.000 0.978 197 E CB 0.661 30.348 29.700 -0.021 0.000 0.964 197 E HN 0.561 nan 8.360 nan 0.000 0.486 198 V N -1.501 118.416 119.914 0.006 0.000 3.181 198 V HA 0.592 4.712 4.120 0.000 0.000 0.308 198 V C -0.796 175.310 176.094 0.020 0.000 1.214 198 V CA -1.183 61.130 62.300 0.023 0.000 1.053 198 V CB 1.929 33.770 31.823 0.031 0.000 1.069 198 V HN -0.008 nan 8.190 nan 0.000 0.441 199 M N 1.446 121.064 119.600 0.030 0.000 2.662 199 M HA 0.967 5.447 4.480 0.000 0.000 0.310 199 M C -0.127 176.184 176.300 0.018 0.000 1.204 199 M CA -0.282 55.033 55.300 0.025 0.000 0.891 199 M CB 1.811 34.439 32.600 0.048 0.000 1.732 199 M HN 1.361 nan 8.290 nan 0.000 0.467 200 A N 1.838 124.657 122.820 -0.001 0.000 2.588 200 A HA 0.927 5.247 4.320 0.000 0.000 0.290 200 A C -2.886 174.629 177.584 -0.114 0.000 1.136 200 A CA -1.348 50.651 52.037 -0.064 0.000 0.681 200 A CB 1.159 20.140 19.000 -0.031 0.000 1.282 200 A HN 0.503 nan 8.150 nan 0.000 0.421 201 P HA 0.333 nan 4.420 nan 0.000 0.271 201 P C 0.514 177.771 177.300 -0.072 0.000 1.226 201 P CA 0.775 63.736 63.100 -0.232 0.000 0.765 201 P CB 0.907 32.276 31.700 -0.553 0.000 0.835 202 G N 1.883 110.759 108.800 0.127 0.000 3.581 202 G HA2 0.420 4.380 3.960 0.000 0.000 0.248 202 G HA3 0.420 4.380 3.960 0.000 0.000 0.248 202 G C -0.048 175.076 174.900 0.373 0.000 1.037 202 G CA 0.141 45.388 45.100 0.246 0.000 0.902 202 G HN 0.662 nan 8.290 nan 0.000 0.512 203 A N -0.022 123.007 122.820 0.347 0.000 2.318 203 A HA 0.673 4.993 4.320 0.000 0.000 0.324 203 A C 1.124 178.902 177.584 0.325 0.000 1.170 203 A CA 0.186 52.440 52.037 0.362 0.000 0.810 203 A CB 0.668 19.818 19.000 0.251 0.000 1.198 203 A HN 1.669 nan 8.150 nan 0.000 0.484 204 G N 0.972 109.930 108.800 0.263 0.000 2.295 204 G HA2 -0.086 3.874 3.960 0.000 0.000 0.287 204 G HA3 -0.086 3.874 3.960 0.000 0.000 0.287 204 G C -0.027 175.076 174.900 0.340 0.000 1.055 204 G CA 0.332 45.581 45.100 0.248 0.000 0.922 204 G HN 1.306 nan 8.290 nan 0.000 0.503 205 V N 1.024 121.127 119.914 0.315 0.000 2.364 205 V HA 0.439 4.559 4.120 0.000 0.000 0.272 205 V C 0.261 176.597 176.094 0.404 0.000 1.036 205 V CA -0.945 61.547 62.300 0.320 0.000 0.880 205 V CB 1.052 33.051 31.823 0.293 0.000 0.991 205 V HN 0.381 nan 8.190 nan 0.000 0.460 206 Y N 4.944 125.337 120.300 0.154 0.000 2.308 206 Y HA 0.633 5.183 4.550 0.000 0.000 0.329 206 Y C 0.411 176.265 175.900 -0.075 0.000 1.111 206 Y CA 0.509 58.671 58.100 0.104 0.000 1.179 206 Y CB 1.509 40.020 38.460 0.084 0.000 1.201 206 Y HN 0.676 nan 8.280 nan 0.000 0.483 207 S N 1.804 117.205 115.700 -0.498 0.000 2.703 207 S HA 0.401 4.871 4.470 0.000 0.000 0.273 207 S C -1.190 173.141 174.600 -0.448 0.000 1.178 207 S CA -0.400 57.425 58.200 -0.625 0.000 0.838 207 S CB 0.280 62.860 63.200 -1.034 0.000 1.178 207 S HN 0.841 nan 8.310 nan 0.000 0.494 208 T N 0.736 115.087 114.554 -0.338 0.000 2.937 208 T HA 0.440 4.790 4.350 0.000 0.000 0.316 208 T C -0.858 173.759 174.700 -0.139 0.000 1.079 208 T CA 0.278 62.149 62.100 -0.381 0.000 1.131 208 T CB 0.163 68.662 68.868 -0.615 0.000 1.000 208 T HN 0.617 nan 8.240 nan 0.000 0.549 209 Y N 2.005 122.113 120.300 -0.321 0.000 2.474 209 Y HA 0.388 4.938 4.550 0.000 0.000 0.326 209 Y C -2.776 173.096 175.900 -0.048 0.000 1.160 209 Y CA -2.320 55.716 58.100 -0.106 0.000 1.056 209 Y CB 2.002 40.449 38.460 -0.022 0.000 1.330 209 Y HN 0.529 nan 8.280 nan 0.000 0.447 210 P HA 0.114 nan 4.420 nan 0.000 0.268 210 P C -0.731 176.491 177.300 -0.129 0.000 1.205 210 P CA 0.200 63.157 63.100 -0.238 0.000 0.771 210 P CB 0.676 32.174 31.700 -0.336 0.000 0.858 211 T N 3.225 117.734 114.554 -0.074 0.000 2.733 211 T HA 0.185 4.535 4.350 0.000 0.000 0.294 211 T C 0.532 175.144 174.700 -0.146 0.000 0.956 211 T CA -0.390 61.651 62.100 -0.097 0.000 0.987 211 T CB -0.879 67.940 68.868 -0.082 0.000 0.920 211 T HN 0.476 nan 8.240 nan 0.000 0.470 212 N N 0.935 119.479 118.700 -0.258 0.000 2.725 212 N HA -0.190 4.550 4.740 0.000 0.000 0.249 212 N C 0.167 175.397 175.510 -0.467 0.000 1.103 212 N CA 0.713 53.403 53.050 -0.600 0.000 0.707 212 N CB -0.533 37.743 38.487 -0.350 0.000 1.043 212 N HN 0.592 nan 8.380 nan 0.000 0.553 213 T N -1.416 112.958 114.554 -0.301 0.000 2.598 213 T HA 0.707 5.057 4.350 0.000 0.000 0.254 213 T C -1.829 172.485 174.700 -0.643 0.000 0.889 213 T CA -0.326 61.597 62.100 -0.295 0.000 1.091 213 T CB 1.041 69.916 68.868 0.012 0.000 1.437 213 T HN 0.143 nan 8.240 nan 0.000 0.542 214 Y N -0.521 119.844 120.300 0.108 0.000 2.513 214 Y HA 0.739 5.289 4.550 0.000 0.000 0.340 214 Y C 0.013 175.842 175.900 -0.118 0.000 1.055 214 Y CA -0.872 57.144 58.100 -0.140 0.000 1.020 214 Y CB 2.207 40.409 38.460 -0.430 0.000 1.301 214 Y HN 0.916 nan 8.280 nan 0.000 0.453 215 A N 0.570 123.345 122.820 -0.075 0.000 2.602 215 A HA 0.874 5.194 4.320 0.000 0.000 0.290 215 A C -1.338 176.379 177.584 0.222 0.000 1.114 215 A CA -0.884 51.165 52.037 0.019 0.000 0.683 215 A CB 1.518 20.235 19.000 -0.472 0.000 1.281 215 A HN 0.516 nan 8.150 nan 0.000 0.416 216 T N 1.380 116.050 114.554 0.193 0.000 2.779 216 T HA 0.644 4.994 4.350 0.000 0.000 0.280 216 T C -0.538 174.174 174.700 0.021 0.000 0.987 216 T CA -0.068 62.180 62.100 0.246 0.000 0.966 216 T CB 0.312 69.311 68.868 0.218 0.000 0.933 216 T HN 0.453 nan 8.240 nan 0.000 0.442 217 L N 3.048 124.249 121.223 -0.036 0.000 2.309 217 L HA 0.658 4.998 4.340 0.000 0.000 0.261 217 L C -0.475 176.359 176.870 -0.060 0.000 1.021 217 L CA -1.250 53.474 54.840 -0.193 0.000 0.823 217 L CB 2.157 43.901 42.059 -0.526 0.000 1.366 217 L HN 0.455 nan 8.230 nan 0.000 0.423 218 N N 0.085 118.718 118.700 -0.111 0.000 2.272 218 N HA 0.841 5.581 4.740 0.000 0.000 0.305 218 N C -0.671 174.648 175.510 -0.318 0.000 1.103 218 N CA -0.345 52.646 53.050 -0.098 0.000 0.791 218 N CB 2.370 40.763 38.487 -0.156 0.000 1.356 218 N HN 0.812 nan 8.380 nan 0.000 0.486 219 G N -1.217 107.445 108.800 -0.229 0.000 2.352 219 G HA2 0.045 4.005 3.960 0.000 0.000 0.303 219 G HA3 0.045 4.005 3.960 0.000 0.000 0.303 219 G C 0.558 175.553 174.900 0.158 0.000 1.593 219 G CA -0.076 44.882 45.100 -0.237 0.000 0.963 219 G HN 0.472 nan 8.290 nan 0.000 0.685 220 T N -1.405 113.277 114.554 0.213 0.000 2.849 220 T HA -0.098 4.252 4.350 0.000 0.000 0.270 220 T C 2.401 177.177 174.700 0.126 0.000 1.066 220 T CA 2.424 64.638 62.100 0.191 0.000 1.130 220 T CB -0.227 68.731 68.868 0.149 0.000 0.864 220 T HN 0.591 nan 8.240 nan 0.000 0.481 221 S N 1.366 117.124 115.700 0.097 0.000 2.402 221 S HA -0.051 4.419 4.470 0.000 0.000 0.233 221 S C 1.820 176.455 174.600 0.057 0.000 1.030 221 S CA 1.628 59.881 58.200 0.088 0.000 1.003 221 S CB -0.432 62.846 63.200 0.131 0.000 0.813 221 S HN 0.403 nan 8.310 nan 0.000 0.477 222 M N 0.512 120.164 119.600 0.086 0.000 2.388 222 M HA 0.254 4.734 4.480 0.000 0.000 0.265 222 M C 2.091 178.541 176.300 0.250 0.000 1.088 222 M CA 0.686 56.073 55.300 0.145 0.000 1.134 222 M CB -0.485 32.219 32.600 0.173 0.000 1.384 222 M HN 0.296 nan 8.290 nan 0.000 0.447 223 A N -1.288 121.663 122.820 0.218 0.000 1.929 223 A HA -0.089 4.231 4.320 0.000 0.000 0.216 223 A C 2.291 180.012 177.584 0.229 0.000 1.176 223 A CA 1.722 53.897 52.037 0.230 0.000 0.628 223 A CB -0.999 18.077 19.000 0.128 0.000 0.816 223 A HN 0.404 nan 8.150 nan 0.000 0.444 224 S N 0.317 116.106 115.700 0.148 0.000 2.368 224 S HA -0.129 4.341 4.470 0.000 0.000 0.226 224 S C -0.162 174.497 174.600 0.099 0.000 1.044 224 S CA 1.961 60.225 58.200 0.107 0.000 1.062 224 S CB -0.826 62.425 63.200 0.086 0.000 0.931 224 S HN 0.506 nan 8.310 nan 0.000 0.440 225 P HA -0.038 nan 4.420 nan 0.000 0.226 225 P C 0.465 177.751 177.300 -0.024 0.000 1.153 225 P CA 1.227 64.329 63.100 0.003 0.000 0.777 225 P CB -0.301 31.363 31.700 -0.060 0.000 0.794 226 H N -0.564 118.518 119.070 0.020 0.000 2.357 226 H HA -0.062 4.494 4.556 0.000 0.000 0.301 226 H C 1.994 177.337 175.328 0.025 0.000 1.082 226 H CA 1.328 57.384 56.048 0.013 0.000 1.342 226 H CB -0.899 28.867 29.762 0.005 0.000 1.389 226 H HN -0.105 nan 8.280 nan 0.000 0.511 227 V N 0.468 120.475 119.914 0.155 0.000 2.379 227 V HA -0.214 3.906 4.120 0.000 0.000 0.245 227 V C 2.554 178.694 176.094 0.078 0.000 1.044 227 V CA 1.496 63.858 62.300 0.102 0.000 1.036 227 V CB -0.954 30.919 31.823 0.084 0.000 0.664 227 V HN 0.567 nan 8.190 nan 0.000 0.453 228 A N 0.780 123.641 122.820 0.068 0.000 1.902 228 A HA -0.118 4.203 4.320 0.000 0.000 0.217 228 A C 2.425 180.041 177.584 0.054 0.000 1.181 228 A CA 2.003 54.076 52.037 0.060 0.000 0.623 228 A CB -1.274 17.760 19.000 0.056 0.000 0.818 228 A HN 0.528 nan 8.150 nan 0.000 0.443 229 G N -0.672 108.151 108.800 0.038 0.000 2.432 229 G HA2 0.011 3.971 3.960 0.000 0.000 0.219 229 G HA3 0.011 3.971 3.960 0.000 0.000 0.219 229 G C 1.672 176.604 174.900 0.053 0.000 1.135 229 G CA 1.400 46.520 45.100 0.032 0.000 0.767 229 G HN 0.804 nan 8.290 nan 0.000 0.550 230 A N 1.073 123.932 122.820 0.065 0.000 1.930 230 A HA 0.353 4.673 4.320 0.000 0.000 0.217 230 A C 2.800 180.423 177.584 0.064 0.000 1.175 230 A CA 2.006 54.085 52.037 0.069 0.000 0.627 230 A CB -0.684 18.362 19.000 0.077 0.000 0.815 230 A HN 0.703 nan 8.150 nan 0.000 0.443 231 A N 0.060 122.919 122.820 0.064 0.000 1.877 231 A HA 0.147 4.467 4.320 0.000 0.000 0.216 231 A C 2.512 180.131 177.584 0.059 0.000 1.186 231 A CA 2.093 54.167 52.037 0.062 0.000 0.620 231 A CB -1.071 17.969 19.000 0.066 0.000 0.822 231 A HN 1.066 nan 8.150 nan 0.000 0.443 232 A N -0.148 122.709 122.820 0.061 0.000 1.908 232 A HA -0.089 4.231 4.320 0.000 0.000 0.218 232 A C 2.154 179.774 177.584 0.061 0.000 1.181 232 A CA 1.643 53.716 52.037 0.061 0.000 0.627 232 A CB -0.671 18.366 19.000 0.063 0.000 0.818 232 A HN 0.501 nan 8.150 nan 0.000 0.445 233 L N -0.605 120.656 121.223 0.064 0.000 2.056 233 L HA -0.160 4.180 4.340 0.000 0.000 0.207 233 L C 2.443 179.336 176.870 0.038 0.000 1.078 233 L CA 1.157 56.040 54.840 0.071 0.000 0.749 233 L CB -0.612 41.499 42.059 0.087 0.000 0.901 233 L HN 0.350 nan 8.230 nan 0.000 0.433 234 I N -0.079 120.517 120.570 0.042 0.000 2.151 234 I HA -0.338 3.832 4.170 0.000 0.000 0.243 234 I C 2.468 178.602 176.117 0.028 0.000 1.080 234 I CA 1.608 62.935 61.300 0.044 0.000 1.339 234 I CB -0.331 37.706 38.000 0.061 0.000 1.039 234 I HN 0.230 nan 8.210 nan 0.000 0.409 235 L N 0.428 121.672 121.223 0.034 0.000 2.131 235 L HA -0.192 4.148 4.340 0.000 0.000 0.210 235 L C 2.758 179.630 176.870 0.004 0.000 1.092 235 L CA 1.630 56.487 54.840 0.029 0.000 0.759 235 L CB -0.570 41.513 42.059 0.039 0.000 0.903 235 L HN 0.376 nan 8.230 nan 0.000 0.435 236 S N -0.613 115.093 115.700 0.010 0.000 2.453 236 S HA -0.207 4.263 4.470 0.000 0.000 0.231 236 S C 1.948 176.496 174.600 -0.086 0.000 1.005 236 S CA 1.011 59.230 58.200 0.031 0.000 0.949 236 S CB -0.152 63.117 63.200 0.116 0.000 0.774 236 S HN 0.438 nan 8.310 nan 0.000 0.510 237 K N 0.396 120.593 120.400 -0.339 0.000 2.284 237 K HA 0.086 4.406 4.320 0.000 0.000 0.198 237 K C -0.306 175.811 176.600 -0.805 0.000 1.048 237 K CA 0.441 56.159 56.287 -0.948 0.000 0.987 237 K CB 0.162 31.855 32.500 -1.345 0.000 0.800 237 K HN 0.541 nan 8.250 nan 0.000 0.486 238 H N 0.265 119.215 119.070 -0.199 0.000 2.429 238 H HA 0.193 4.749 4.556 0.000 0.000 0.231 238 H C -2.224 173.066 175.328 -0.064 0.000 1.416 238 H CA -1.670 54.307 56.048 -0.119 0.000 1.443 238 H CB 1.567 31.266 29.762 -0.105 0.000 1.591 238 H HN 0.134 nan 8.280 nan 0.000 0.507 239 P HA -0.151 nan 4.420 nan 0.000 0.225 239 P C 0.597 177.915 177.300 0.030 0.000 1.148 239 P CA 1.088 64.203 63.100 0.025 0.000 0.779 239 P CB 0.149 31.859 31.700 0.016 0.000 0.780 240 N N -0.888 117.838 118.700 0.042 0.000 2.463 240 N HA -0.003 4.737 4.740 0.000 0.000 0.181 240 N C 0.658 176.176 175.510 0.013 0.000 1.078 240 N CA -0.031 53.033 53.050 0.025 0.000 0.902 240 N CB -0.700 37.803 38.487 0.028 0.000 0.970 240 N HN 0.074 nan 8.380 nan 0.000 0.451 241 L N 1.329 122.565 121.223 0.022 0.000 2.483 241 L HA 0.111 4.451 4.340 0.000 0.000 0.275 241 L C 0.827 177.691 176.870 -0.010 0.000 1.220 241 L CA -0.604 54.236 54.840 -0.001 0.000 0.833 241 L CB 0.327 42.385 42.059 -0.001 0.000 1.102 241 L HN 0.287 nan 8.230 nan 0.000 0.490 242 S N 0.683 116.369 115.700 -0.024 0.000 2.730 242 S HA 0.535 5.005 4.470 0.000 0.000 0.284 242 S C 0.874 175.457 174.600 -0.028 0.000 1.153 242 S CA -0.273 57.903 58.200 -0.040 0.000 0.995 242 S CB 1.645 64.805 63.200 -0.066 0.000 1.058 242 S HN 0.669 nan 8.310 nan 0.000 0.552 243 A N 1.486 124.275 122.820 -0.051 0.000 1.877 243 A HA -0.064 4.256 4.320 0.000 0.000 0.216 243 A C 2.398 180.021 177.584 0.064 0.000 1.186 243 A CA 2.161 54.204 52.037 0.010 0.000 0.620 243 A CB -1.732 17.251 19.000 -0.027 0.000 0.822 243 A HN 1.302 nan 8.150 nan 0.000 0.443 244 S N -0.677 114.999 115.700 -0.039 0.000 2.423 244 S HA -0.201 4.269 4.470 0.000 0.000 0.231 244 S C 1.903 176.538 174.600 0.058 0.000 1.014 244 S CA 1.299 59.545 58.200 0.076 0.000 0.965 244 S CB -0.445 62.759 63.200 0.007 0.000 0.785 244 S HN 0.667 nan 8.310 nan 0.000 0.495 245 Q N 0.624 120.430 119.800 0.011 0.000 2.119 245 Q HA 0.003 4.344 4.340 0.000 0.000 0.201 245 Q C 2.304 178.313 176.000 0.014 0.000 0.972 245 Q CA 1.477 57.281 55.803 0.002 0.000 0.847 245 Q CB -0.402 28.321 28.738 -0.024 0.000 0.903 245 Q HN 0.479 nan 8.270 nan 0.000 0.433 246 V N 0.778 120.710 119.914 0.029 0.000 2.295 246 V HA -0.305 3.815 4.120 0.000 0.000 0.246 246 V C 2.327 178.455 176.094 0.056 0.000 1.049 246 V CA 2.052 64.376 62.300 0.040 0.000 1.024 246 V CB -0.554 31.302 31.823 0.055 0.000 0.648 246 V HN 0.334 nan 8.190 nan 0.000 0.447 247 R N 0.408 120.960 120.500 0.087 0.000 2.094 247 R HA -0.274 4.066 4.340 0.000 0.000 0.239 247 R C 2.213 178.552 176.300 0.065 0.000 1.137 247 R CA 2.503 58.658 56.100 0.091 0.000 0.943 247 R CB -0.490 29.898 30.300 0.148 0.000 0.850 247 R HN 0.594 nan 8.270 nan 0.000 0.433 248 N N 0.093 118.830 118.700 0.060 0.000 2.104 248 N HA -0.176 4.564 4.740 0.000 0.000 0.190 248 N C 1.767 177.294 175.510 0.028 0.000 1.024 248 N CA 1.648 54.723 53.050 0.042 0.000 0.853 248 N CB -0.001 38.505 38.487 0.031 0.000 1.008 248 N HN 0.201 nan 8.380 nan 0.000 0.424 249 R N -0.427 120.085 120.500 0.020 0.000 2.075 249 R HA 0.026 4.366 4.340 0.000 0.000 0.232 249 R C 2.150 178.465 176.300 0.025 0.000 1.126 249 R CA 1.017 57.123 56.100 0.010 0.000 0.963 249 R CB -0.254 30.044 30.300 -0.002 0.000 0.858 249 R HN 0.268 nan 8.270 nan 0.000 0.435 250 L N 0.026 121.270 121.223 0.035 0.000 2.027 250 L HA -0.181 4.160 4.340 0.000 0.000 0.206 250 L C 2.486 179.381 176.870 0.041 0.000 1.074 250 L CA 1.684 56.548 54.840 0.041 0.000 0.745 250 L CB -0.371 41.716 42.059 0.047 0.000 0.898 250 L HN 0.297 nan 8.230 nan 0.000 0.433 251 S N -2.335 113.389 115.700 0.041 0.000 2.414 251 S HA -0.071 4.399 4.470 0.000 0.000 0.227 251 S C 2.033 176.660 174.600 0.046 0.000 1.022 251 S CA 0.870 59.096 58.200 0.043 0.000 0.958 251 S CB -0.117 63.107 63.200 0.041 0.000 0.797 251 S HN 0.230 nan 8.310 nan 0.000 0.493 252 S N 2.001 117.725 115.700 0.039 0.000 2.402 252 S HA -0.038 4.432 4.470 0.000 0.000 0.229 252 S C 1.946 176.569 174.600 0.038 0.000 1.021 252 S CA 1.534 59.756 58.200 0.037 0.000 0.974 252 S CB -0.514 62.701 63.200 0.025 0.000 0.800 252 S HN 0.921 nan 8.310 nan 0.000 0.484 253 T N -0.282 114.294 114.554 0.037 0.000 3.105 253 T HA 0.596 4.946 4.350 0.000 0.000 0.253 253 T C 0.480 175.209 174.700 0.047 0.000 1.047 253 T CA 0.120 62.242 62.100 0.037 0.000 0.944 253 T CB -0.025 68.862 68.868 0.031 0.000 1.016 253 T HN 0.259 nan 8.240 nan 0.000 0.544 254 A N 1.618 124.470 122.820 0.053 0.000 2.492 254 A HA 0.453 4.773 4.320 0.000 0.000 0.236 254 A C 0.615 178.239 177.584 0.067 0.000 1.078 254 A CA -0.126 51.944 52.037 0.056 0.000 0.773 254 A CB -0.195 18.838 19.000 0.055 0.000 1.023 254 A HN 0.392 nan 8.150 nan 0.000 0.504 255 T N 1.999 116.588 114.554 0.058 0.000 2.729 255 T HA 0.280 4.630 4.350 0.000 0.000 0.296 255 T C -0.232 174.510 174.700 0.070 0.000 0.928 255 T CA 0.400 62.540 62.100 0.066 0.000 1.045 255 T CB -0.203 68.690 68.868 0.043 0.000 0.902 255 T HN 0.410 nan 8.240 nan 0.000 0.500 256 Y N 4.020 124.307 120.300 -0.022 0.000 2.620 256 Y HA 0.127 4.677 4.550 0.000 0.000 0.330 256 Y C 0.627 176.458 175.900 -0.115 0.000 1.186 256 Y CA 0.044 58.114 58.100 -0.049 0.000 1.467 256 Y CB 0.238 38.671 38.460 -0.044 0.000 1.262 256 Y HN 0.631 nan 8.280 nan 0.000 0.550 257 L N 4.835 125.616 121.223 -0.737 0.000 2.840 257 L HA 0.482 4.822 4.340 0.000 0.000 0.249 257 L C 0.903 177.035 176.870 -1.230 0.000 1.119 257 L CA 0.457 54.836 54.840 -0.768 0.000 0.930 257 L CB 0.379 42.045 42.059 -0.655 0.000 1.295 257 L HN 0.882 nan 8.230 nan 0.000 0.534 258 G N -0.550 107.345 108.800 -1.509 0.000 2.345 258 G HA2 0.034 3.994 3.960 0.000 0.000 0.285 258 G HA3 0.034 3.994 3.960 0.000 0.000 0.285 258 G C -1.211 173.482 174.900 -0.346 0.000 1.297 258 G CA -0.133 44.453 45.100 -0.856 0.000 0.875 258 G HN -0.166 nan 8.290 nan 0.000 0.506 259 S N -0.444 115.366 115.700 0.183 0.000 2.558 259 S HA 0.292 4.762 4.470 0.000 0.000 0.291 259 S C 2.065 176.878 174.600 0.355 0.000 1.306 259 S CA 1.073 59.469 58.200 0.327 0.000 1.056 259 S CB 0.653 64.115 63.200 0.437 0.000 0.836 259 S HN 2.102 nan 8.310 nan 0.000 0.504 260 S N 4.741 120.583 115.700 0.237 0.000 2.419 260 S HA -0.140 4.330 4.470 0.000 0.000 0.233 260 S C 1.516 176.187 174.600 0.119 0.000 1.016 260 S CA 1.073 59.373 58.200 0.166 0.000 0.974 260 S CB -0.768 62.509 63.200 0.128 0.000 0.786 260 S HN 0.825 nan 8.310 nan 0.000 0.492 261 F N 1.583 121.486 119.950 -0.079 0.000 2.216 261 F HA -0.021 4.506 4.527 0.000 0.000 0.300 261 F C 1.506 177.045 175.800 -0.435 0.000 1.085 261 F CA 1.146 58.964 58.000 -0.305 0.000 1.326 261 F CB -0.143 38.580 39.000 -0.461 0.000 1.027 261 F HN 0.196 nan 8.300 nan 0.000 0.497 262 Y N -3.269 117.044 120.300 0.020 0.000 2.462 262 Y HA 0.131 4.681 4.550 0.000 0.000 0.253 262 Y C 0.570 176.185 175.900 -0.475 0.000 1.095 262 Y CA 0.151 58.071 58.100 -0.300 0.000 1.283 262 Y CB -0.145 38.043 38.460 -0.453 0.000 1.138 262 Y HN 0.018 nan 8.280 nan 0.000 0.522 263 Y N -1.129 119.210 120.300 0.066 0.000 2.563 263 Y HA 0.458 5.008 4.550 0.000 0.000 0.250 263 Y C 1.628 177.496 175.900 -0.053 0.000 1.126 263 Y CA -0.436 57.650 58.100 -0.024 0.000 1.231 263 Y CB 0.329 38.736 38.460 -0.087 0.000 1.288 263 Y HN 0.079 nan 8.280 nan 0.000 0.537 264 G N 1.491 110.333 108.800 0.071 0.000 2.594 264 G HA2 -0.361 3.599 3.960 0.000 0.000 0.297 264 G HA3 -0.361 3.599 3.960 0.000 0.000 0.297 264 G C 1.055 175.996 174.900 0.068 0.000 1.273 264 G CA 0.630 45.757 45.100 0.043 0.000 0.974 264 G HN 0.187 nan 8.290 nan 0.000 0.552 265 K N 2.297 122.732 120.400 0.060 0.000 2.459 265 K HA 0.366 4.686 4.320 0.000 0.000 0.193 265 K C 1.379 178.009 176.600 0.050 0.000 1.030 265 K CA 1.526 57.859 56.287 0.077 0.000 1.026 265 K CB -0.352 32.195 32.500 0.077 0.000 0.809 265 K HN 2.070 nan 8.250 nan 0.000 0.504 266 G N 0.891 109.711 108.800 0.033 0.000 2.362 266 G HA2 -0.145 3.815 3.960 0.000 0.000 0.517 266 G HA3 -0.145 3.815 3.960 0.000 0.000 0.517 266 G C -1.693 173.229 174.900 0.036 0.000 1.256 266 G CA -0.706 44.400 45.100 0.009 0.000 1.027 266 G HN 0.103 nan 8.290 nan 0.000 0.491 267 L N 1.465 122.705 121.223 0.028 0.000 2.331 267 L HA 0.678 5.018 4.340 0.000 0.000 0.278 267 L C 1.231 178.122 176.870 0.035 0.000 1.106 267 L CA -0.538 54.322 54.840 0.032 0.000 0.824 267 L CB 0.445 42.520 42.059 0.028 0.000 1.142 267 L HN 0.877 nan 8.230 nan 0.000 0.443 268 I N 1.994 122.585 120.570 0.035 0.000 2.813 268 I HA 0.234 4.404 4.170 0.000 0.000 0.287 268 I C -0.055 176.088 176.117 0.043 0.000 1.196 268 I CA 0.193 61.518 61.300 0.042 0.000 1.421 268 I CB 0.309 38.338 38.000 0.048 0.000 1.365 268 I HN 0.715 nan 8.210 nan 0.000 0.591 269 N N 4.773 123.501 118.700 0.046 0.000 2.648 269 N HA 0.263 5.003 4.740 0.000 0.000 0.261 269 N C 0.255 175.795 175.510 0.051 0.000 1.138 269 N CA -0.575 52.503 53.050 0.047 0.000 0.804 269 N CB 1.614 40.128 38.487 0.044 0.000 1.237 269 N HN 0.608 nan 8.380 nan 0.000 0.532 270 V N 1.975 121.923 119.914 0.057 0.000 2.358 270 V HA -0.149 3.971 4.120 0.000 0.000 0.246 270 V C 2.259 178.390 176.094 0.061 0.000 1.047 270 V CA 1.787 64.123 62.300 0.061 0.000 1.035 270 V CB -0.544 31.320 31.823 0.069 0.000 0.658 270 V HN 0.690 nan 8.190 nan 0.000 0.452 271 E N 1.320 121.557 120.200 0.062 0.000 2.058 271 E HA -0.270 4.080 4.350 0.000 0.000 0.194 271 E C 2.196 178.831 176.600 0.057 0.000 0.997 271 E CA 1.725 58.164 56.400 0.065 0.000 0.801 271 E CB -0.272 29.466 29.700 0.062 0.000 0.746 271 E HN 0.540 nan 8.360 nan 0.000 0.450 272 A N 1.249 124.099 122.820 0.049 0.000 1.902 272 A HA -0.057 4.263 4.320 0.000 0.000 0.217 272 A C 2.408 180.014 177.584 0.037 0.000 1.181 272 A CA 1.874 53.936 52.037 0.041 0.000 0.623 272 A CB -0.732 18.290 19.000 0.037 0.000 0.818 272 A HN 0.444 nan 8.150 nan 0.000 0.443 273 A N -0.675 122.169 122.820 0.040 0.000 2.014 273 A HA 0.328 4.648 4.320 0.000 0.000 0.218 273 A C 2.165 179.768 177.584 0.032 0.000 1.163 273 A CA 1.568 53.623 52.037 0.031 0.000 0.652 273 A CB -0.556 18.466 19.000 0.037 0.000 0.808 273 A HN 1.037 nan 8.150 nan 0.000 0.449 274 A N -1.010 121.843 122.820 0.055 0.000 2.275 274 A HA 0.244 4.564 4.320 0.000 0.000 0.212 274 A C 1.077 178.747 177.584 0.142 0.000 1.201 274 A CA -0.146 51.944 52.037 0.088 0.000 0.843 274 A CB -0.274 18.763 19.000 0.061 0.000 0.873 274 A HN 0.631 nan 8.150 nan 0.000 0.492 275 Q N 0.000 119.852 119.800 0.087 0.000 2.315 275 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 275 Q CA 0.000 55.858 55.803 0.092 0.000 1.022 275 Q CB 0.000 28.760 28.738 0.036 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481