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 3gk7_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDWKKIYEDR TCTADEAVKS IKSGDRVLFA HCVAEPPVLV EAMVANAAAY DATA SEQUENCE KNVTVSHMVT LGKGEYSKPE YKENFTFEGW FTSPSTRGSI AEGHGQFVPV DATA SEQUENCE FFHEVPSLIR KDIFHVDVFM VMVSPPDHNG FCCVGVSSDY TMQAIKSAKI DATA SEQUENCE VLAEVNDQVP VVYGDTFVHV SEIDKFVETS HPLPEIGLPK IGEVEAAIGK DATA SEQUENCE HCASLIEDGS TLQLGIGAIP DAVLSQLKDK KHLGIHSEMI SDGVVDLYEA DATA SEQUENCE GVIDCSQKSI DKGKMAITFL MGTKRLYDFA ANNPKVELKP VDYINHPSVV DATA SEQUENCE AQCSKMVCIN ACLQVDFMGQ IVSDSIGTKQ FSGVGGQVDF VRGASMSIDG DATA SEQUENCE KGKAIIAMPS VAKKKDGSMI SKIVPFIDHG AAVTTSRNDA DYVVTEYGIA DATA SEQUENCE EMKGKSLQDR ARALINIAHP DFKDELKAEF EKRFNAAFSA WSHPQFE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.109 176.300 -0.319 0.000 1.140 1 M CA 0.000 55.098 55.300 -0.337 0.000 0.988 1 M CB 0.000 32.574 32.600 -0.043 0.000 1.302 2 D N 0.714 121.052 120.400 -0.104 0.000 2.149 2 D HA -0.146 4.510 4.640 0.027 0.000 0.198 2 D C 1.875 178.175 176.300 0.001 0.000 0.990 2 D CA 2.173 56.156 54.000 -0.028 0.000 0.839 2 D CB -0.124 40.710 40.800 0.057 0.000 0.948 2 D HN 0.604 nan 8.370 nan 0.000 0.460 3 W N 1.305 122.608 121.300 0.005 0.000 2.374 3 W HA -0.119 4.557 4.660 0.027 0.000 0.288 3 W C 1.578 178.063 176.519 -0.057 0.000 1.218 3 W CA 0.449 57.774 57.345 -0.032 0.000 1.245 3 W CB -0.757 28.645 29.460 -0.096 0.000 1.126 3 W HN -0.064 nan 8.180 nan 0.000 0.545 4 K N 1.379 121.302 120.400 -0.795 0.000 2.097 4 K HA -0.179 4.157 4.320 0.027 0.000 0.206 4 K C 2.688 179.163 176.600 -0.208 0.000 1.049 4 K CA 2.823 58.674 56.287 -0.727 0.000 0.933 4 K CB -0.454 31.507 32.500 -0.897 0.000 0.717 4 K HN 0.215 nan 8.250 nan 0.000 0.442 5 K N 1.526 121.834 120.400 -0.153 0.000 2.026 5 K HA -0.113 4.224 4.320 0.027 0.000 0.208 5 K C 1.902 178.512 176.600 0.017 0.000 1.048 5 K CA 1.708 57.962 56.287 -0.055 0.000 0.929 5 K CB -1.019 31.455 32.500 -0.044 0.000 0.713 5 K HN 0.134 nan 8.250 nan 0.000 0.439 6 I N -0.887 119.726 120.570 0.071 0.000 2.127 6 I HA -0.261 3.925 4.170 0.027 0.000 0.241 6 I C 2.629 178.836 176.117 0.150 0.000 1.075 6 I CA 1.932 63.313 61.300 0.135 0.000 1.334 6 I CB -0.255 37.859 38.000 0.191 0.000 1.040 6 I HN 0.519 nan 8.210 nan 0.000 0.405 7 Y N 1.784 122.058 120.300 -0.044 0.000 2.128 7 Y HA -0.280 4.286 4.550 0.027 0.000 0.284 7 Y C 2.488 178.281 175.900 -0.178 0.000 1.154 7 Y CA 1.830 59.759 58.100 -0.285 0.000 1.149 7 Y CB -0.309 37.994 38.460 -0.260 0.000 0.976 7 Y HN 0.179 nan 8.280 nan 0.000 0.505 8 E N -0.403 119.741 120.200 -0.094 0.000 2.077 8 E HA -0.210 4.156 4.350 0.027 0.000 0.193 8 E C 1.774 178.320 176.600 -0.090 0.000 0.989 8 E CA 1.251 57.568 56.400 -0.138 0.000 0.800 8 E CB -0.168 29.497 29.700 -0.059 0.000 0.746 8 E HN 0.523 nan 8.360 nan 0.000 0.452 9 D N 0.332 120.718 120.400 -0.024 0.000 2.178 9 D HA -0.117 4.539 4.640 0.027 0.000 0.201 9 D C 1.451 177.772 176.300 0.035 0.000 0.980 9 D CA 1.021 55.028 54.000 0.010 0.000 0.842 9 D CB -0.056 40.765 40.800 0.034 0.000 0.948 9 D HN 0.081 nan 8.370 nan 0.000 0.472 10 R N -0.215 120.333 120.500 0.080 0.000 2.359 10 R HA 0.144 4.500 4.340 0.027 0.000 0.231 10 R C 0.155 176.560 176.300 0.176 0.000 0.913 10 R CA 0.026 56.230 56.100 0.173 0.000 1.075 10 R CB 0.518 31.026 30.300 0.346 0.000 1.087 10 R HN -0.070 nan 8.270 nan 0.000 0.515 11 T N 1.407 115.969 114.554 0.014 0.000 2.832 11 T HA 0.284 4.651 4.350 0.027 0.000 0.296 11 T C 0.333 175.027 174.700 -0.010 0.000 0.968 11 T CA -0.318 61.757 62.100 -0.041 0.000 1.107 11 T CB 0.748 69.477 68.868 -0.231 0.000 0.916 11 T HN 0.369 nan 8.240 nan 0.000 0.517 12 C N 1.332 120.637 119.300 0.009 0.000 3.311 12 C HA 0.895 5.371 4.460 0.027 0.000 0.366 12 C C 0.518 175.512 174.990 0.007 0.000 1.694 12 C CA -0.943 58.078 59.018 0.006 0.000 1.244 12 C CB 0.967 28.714 27.740 0.012 0.000 2.038 12 C HN 0.861 nan 8.230 nan 0.000 0.436 13 T N -0.951 113.608 114.554 0.008 0.000 2.874 13 T HA 0.581 4.947 4.350 0.027 0.000 0.281 13 T C 1.142 175.848 174.700 0.009 0.000 0.994 13 T CA 0.299 62.405 62.100 0.009 0.000 1.015 13 T CB 1.223 70.097 68.868 0.010 0.000 1.028 13 T HN 1.835 nan 8.240 nan 0.000 0.523 14 A N 1.208 124.032 122.820 0.007 0.000 1.902 14 A HA -0.069 4.267 4.320 0.027 0.000 0.217 14 A C 2.022 179.616 177.584 0.016 0.000 1.181 14 A CA 1.644 53.682 52.037 0.002 0.000 0.623 14 A CB -1.026 17.971 19.000 -0.006 0.000 0.818 14 A HN 0.918 nan 8.150 nan 0.000 0.443 15 D N -0.229 120.184 120.400 0.021 0.000 2.149 15 D HA -0.144 4.512 4.640 0.027 0.000 0.198 15 D C 1.880 178.202 176.300 0.036 0.000 0.990 15 D CA 1.522 55.541 54.000 0.032 0.000 0.839 15 D CB -0.356 40.459 40.800 0.025 0.000 0.948 15 D HN 0.675 nan 8.370 nan 0.000 0.460 16 E N 0.603 120.818 120.200 0.026 0.000 2.072 16 E HA -0.069 4.297 4.350 0.027 0.000 0.191 16 E C 2.156 178.775 176.600 0.032 0.000 0.985 16 E CA 0.865 57.281 56.400 0.026 0.000 0.801 16 E CB -0.020 29.691 29.700 0.018 0.000 0.750 16 E HN 0.178 nan 8.360 nan 0.000 0.452 17 A N 1.250 124.083 122.820 0.023 0.000 1.902 17 A HA -0.160 4.176 4.320 0.027 0.000 0.217 17 A C 2.483 180.088 177.584 0.036 0.000 1.181 17 A CA 1.673 53.718 52.037 0.013 0.000 0.623 17 A CB -0.870 18.122 19.000 -0.013 0.000 0.818 17 A HN 0.250 nan 8.150 nan 0.000 0.443 18 V N -2.483 117.469 119.914 0.063 0.000 3.305 18 V HA -0.047 4.089 4.120 0.027 0.000 0.269 18 V C 1.562 177.779 176.094 0.204 0.000 1.157 18 V CA 1.778 64.153 62.300 0.125 0.000 1.157 18 V CB -0.885 31.036 31.823 0.163 0.000 0.772 18 V HN 0.478 nan 8.190 nan 0.000 0.498 19 K N 2.000 122.482 120.400 0.138 0.000 2.442 19 K HA -0.049 4.287 4.320 0.027 0.000 0.198 19 K C 2.219 178.896 176.600 0.128 0.000 1.042 19 K CA 1.372 57.738 56.287 0.132 0.000 0.958 19 K CB -0.202 32.341 32.500 0.072 0.000 0.766 19 K HN 0.782 nan 8.250 nan 0.000 0.474 20 S N 0.557 116.318 115.700 0.102 0.000 2.522 20 S HA 0.028 4.514 4.470 0.027 0.000 0.227 20 S C 0.864 175.518 174.600 0.090 0.000 0.986 20 S CA 0.001 58.248 58.200 0.079 0.000 0.929 20 S CB -0.370 62.858 63.200 0.046 0.000 0.769 20 S HN 0.098 nan 8.310 nan 0.000 0.529 21 I N 3.163 123.806 120.570 0.121 0.000 2.441 21 I HA 0.260 4.446 4.170 0.027 0.000 0.287 21 I C 0.339 176.572 176.117 0.194 0.000 1.049 21 I CA -0.363 60.984 61.300 0.078 0.000 1.381 21 I CB 0.803 38.738 38.000 -0.109 0.000 1.409 21 I HN 0.296 nan 8.210 nan 0.000 0.523 22 K N 3.491 123.967 120.400 0.127 0.000 2.400 22 K HA 0.545 4.882 4.320 0.027 0.000 0.246 22 K C -0.694 175.991 176.600 0.142 0.000 0.995 22 K CA -0.818 55.571 56.287 0.171 0.000 0.840 22 K CB 1.438 34.007 32.500 0.115 0.000 1.293 22 K HN 0.380 nan 8.250 nan 0.000 0.445 23 S N 0.032 115.828 115.700 0.160 0.000 2.558 23 S HA 0.217 4.704 4.470 0.027 0.000 0.293 23 S C 1.167 175.812 174.600 0.074 0.000 1.292 23 S CA 1.076 59.346 58.200 0.116 0.000 1.063 23 S CB 0.099 63.354 63.200 0.092 0.000 0.831 23 S HN 1.019 nan 8.310 nan 0.000 0.499 24 G N 2.616 111.452 108.800 0.060 0.000 2.205 24 G HA2 -0.229 3.747 3.960 0.027 0.000 0.261 24 G HA3 -0.229 3.747 3.960 0.027 0.000 0.261 24 G C -0.194 174.738 174.900 0.054 0.000 0.980 24 G CA 0.113 45.244 45.100 0.051 0.000 0.632 24 G HN 0.664 nan 8.290 nan 0.000 0.533 25 D N 0.487 120.917 120.400 0.052 0.000 2.400 25 D HA 0.379 5.035 4.640 0.027 0.000 0.238 25 D C 1.055 177.379 176.300 0.041 0.000 1.157 25 D CA 0.174 54.206 54.000 0.053 0.000 0.889 25 D CB 0.348 41.163 40.800 0.026 0.000 1.199 25 D HN 0.365 nan 8.370 nan 0.000 0.436 26 R N 1.036 121.574 120.500 0.063 0.000 2.207 26 R HA 0.404 4.760 4.340 0.027 0.000 0.334 26 R C -0.764 175.520 176.300 -0.026 0.000 1.013 26 R CA -0.656 55.456 56.100 0.019 0.000 0.858 26 R CB 1.094 31.440 30.300 0.078 0.000 1.094 26 R HN 0.121 nan 8.270 nan 0.000 0.457 27 V N 4.913 124.774 119.914 -0.088 0.000 2.547 27 V HA 0.410 4.547 4.120 0.027 0.000 0.299 27 V C -0.571 175.421 176.094 -0.171 0.000 1.040 27 V CA -0.865 61.382 62.300 -0.088 0.000 0.913 27 V CB 1.738 33.499 31.823 -0.103 0.000 0.992 27 V HN 0.479 nan 8.190 nan 0.000 0.449 28 L N 4.796 126.010 121.223 -0.016 0.000 2.386 28 L HA 0.719 5.075 4.340 0.027 0.000 0.271 28 L C -1.184 175.838 176.870 0.253 0.000 0.993 28 L CA -0.088 54.746 54.840 -0.010 0.000 0.819 28 L CB 1.633 43.785 42.059 0.155 0.000 1.294 28 L HN 0.379 nan 8.230 nan 0.000 0.414 29 F N 3.037 122.981 119.950 -0.009 0.000 2.397 29 F HA 0.723 5.267 4.527 0.027 0.000 0.331 29 F C 0.965 176.843 175.800 0.131 0.000 1.090 29 F CA -0.964 56.975 58.000 -0.103 0.000 1.065 29 F CB 0.979 39.905 39.000 -0.123 0.000 1.184 29 F HN 0.692 nan 8.300 nan 0.000 0.499 30 A N 2.040 124.878 122.820 0.030 0.000 2.520 30 A HA -0.015 4.321 4.320 0.027 0.000 0.235 30 A C 0.328 178.013 177.584 0.168 0.000 1.065 30 A CA -0.195 51.956 52.037 0.190 0.000 0.764 30 A CB -0.457 18.517 19.000 -0.044 0.000 1.002 30 A HN 0.868 nan 8.150 nan 0.000 0.502 31 H N 0.889 119.892 119.070 -0.111 0.000 2.964 31 H HA 0.153 4.725 4.556 0.027 0.000 0.328 31 H C 1.342 176.603 175.328 -0.111 0.000 1.030 31 H CA 0.822 56.781 56.048 -0.148 0.000 1.445 31 H CB 0.212 29.721 29.762 -0.420 0.000 1.449 31 H HN 1.096 nan 8.280 nan 0.000 0.581 32 C N 3.428 122.434 119.300 -0.491 0.000 1.976 32 C HA -0.374 4.102 4.460 0.027 0.000 0.111 32 C C 2.445 177.293 174.990 -0.236 0.000 0.830 32 C CA 1.325 60.028 59.018 -0.525 0.000 0.873 32 C CB -1.418 25.725 27.740 -0.995 0.000 3.215 32 C HN 0.767 nan 8.230 nan 0.000 1.057 33 V N 2.164 121.978 119.914 -0.166 0.000 2.809 33 V HA 0.056 4.192 4.120 0.027 0.000 0.256 33 V C 2.502 178.515 176.094 -0.136 0.000 1.080 33 V CA 2.523 64.755 62.300 -0.114 0.000 1.102 33 V CB -0.975 30.780 31.823 -0.113 0.000 0.705 33 V HN 1.072 nan 8.190 nan 0.000 0.475 34 A N -0.275 122.469 122.820 -0.128 0.000 2.238 34 A HA 0.007 4.343 4.320 0.027 0.000 0.208 34 A C 1.152 178.659 177.584 -0.129 0.000 1.177 34 A CA -0.019 51.950 52.037 -0.113 0.000 0.804 34 A CB -0.390 18.566 19.000 -0.072 0.000 0.823 34 A HN 0.601 nan 8.150 nan 0.000 0.482 35 E N 1.890 122.006 120.200 -0.140 0.000 2.415 35 E HA 0.105 4.472 4.350 0.027 0.000 0.263 35 E C -2.405 174.061 176.600 -0.224 0.000 0.995 35 E CA -1.759 54.522 56.400 -0.199 0.000 0.915 35 E CB 0.711 30.299 29.700 -0.186 0.000 0.951 35 E HN 0.163 nan 8.360 nan 0.000 0.449 36 P HA 0.155 nan 4.420 nan 0.000 0.274 36 P C -2.428 174.718 177.300 -0.257 0.000 1.504 36 P CA -1.739 61.225 63.100 -0.227 0.000 1.011 36 P CB 1.224 32.775 31.700 -0.249 0.000 1.366 37 P HA -0.120 nan 4.420 nan 0.000 0.218 37 P C 1.421 178.605 177.300 -0.192 0.000 1.149 37 P CA 0.858 63.829 63.100 -0.216 0.000 0.817 37 P CB 0.051 31.607 31.700 -0.240 0.000 0.785 38 V N -0.264 119.565 119.914 -0.142 0.000 2.427 38 V HA -0.173 3.963 4.120 0.027 0.000 0.248 38 V C 2.606 178.639 176.094 -0.101 0.000 1.051 38 V CA 1.312 63.554 62.300 -0.097 0.000 1.048 38 V CB -1.184 30.620 31.823 -0.031 0.000 0.666 38 V HN -0.001 nan 8.190 nan 0.000 0.456 39 L N -0.230 120.909 121.223 -0.141 0.000 2.056 39 L HA -0.060 4.296 4.340 0.027 0.000 0.207 39 L C 2.428 179.172 176.870 -0.209 0.000 1.078 39 L CA 1.562 56.305 54.840 -0.161 0.000 0.749 39 L CB -0.929 41.006 42.059 -0.206 0.000 0.901 39 L HN 0.151 nan 8.230 nan 0.000 0.433 40 V N -0.687 119.030 119.914 -0.329 0.000 2.295 40 V HA -0.280 3.857 4.120 0.027 0.000 0.246 40 V C 2.570 178.580 176.094 -0.141 0.000 1.049 40 V CA 1.664 63.751 62.300 -0.355 0.000 1.024 40 V CB -0.438 31.088 31.823 -0.494 0.000 0.648 40 V HN 0.378 nan 8.190 nan 0.000 0.447 41 E N 0.556 120.689 120.200 -0.111 0.000 2.058 41 E HA -0.222 4.144 4.350 0.027 0.000 0.194 41 E C 2.194 178.796 176.600 0.003 0.000 0.997 41 E CA 1.777 58.149 56.400 -0.047 0.000 0.801 41 E CB -0.568 29.098 29.700 -0.057 0.000 0.746 41 E HN 0.527 nan 8.360 nan 0.000 0.450 42 A N 0.562 123.381 122.820 -0.003 0.000 1.908 42 A HA -0.229 4.107 4.320 0.027 0.000 0.218 42 A C 2.324 179.980 177.584 0.121 0.000 1.181 42 A CA 1.981 54.045 52.037 0.045 0.000 0.627 42 A CB -0.699 18.316 19.000 0.025 0.000 0.818 42 A HN 0.477 nan 8.150 nan 0.000 0.445 43 M N -0.310 119.358 119.600 0.113 0.000 2.086 43 M HA -0.136 4.361 4.480 0.027 0.000 0.261 43 M C 1.963 178.513 176.300 0.416 0.000 1.067 43 M CA 2.094 57.550 55.300 0.260 0.000 1.116 43 M CB -0.247 32.392 32.600 0.066 0.000 1.348 43 M HN 0.218 nan 8.290 nan 0.000 0.407 44 V N 1.011 121.047 119.914 0.204 0.000 2.343 44 V HA -0.251 3.886 4.120 0.027 0.000 0.247 44 V C 2.692 178.970 176.094 0.306 0.000 1.051 44 V CA 1.946 64.382 62.300 0.226 0.000 1.036 44 V CB -1.494 30.329 31.823 0.001 0.000 0.654 44 V HN 0.668 nan 8.190 nan 0.000 0.451 45 A N -0.371 122.570 122.820 0.202 0.000 2.019 45 A HA -0.239 4.097 4.320 0.027 0.000 0.219 45 A C 2.000 179.681 177.584 0.161 0.000 1.164 45 A CA 1.870 54.008 52.037 0.168 0.000 0.644 45 A CB -0.732 18.328 19.000 0.100 0.000 0.805 45 A HN 0.638 nan 8.150 nan 0.000 0.449 46 N N -0.319 118.496 118.700 0.192 0.000 2.276 46 N HA 0.239 4.995 4.740 0.027 0.000 0.212 46 N C 1.435 176.928 175.510 -0.029 0.000 1.127 46 N CA 0.489 53.576 53.050 0.062 0.000 0.834 46 N CB -0.051 38.466 38.487 0.050 0.000 1.014 46 N HN 0.372 nan 8.380 nan 0.000 0.491 47 A N 0.819 123.772 122.820 0.222 0.000 1.917 47 A HA -0.163 4.173 4.320 0.027 0.000 0.219 47 A C 2.239 179.777 177.584 -0.077 0.000 1.182 47 A CA 1.837 54.006 52.037 0.220 0.000 0.633 47 A CB -0.696 18.600 19.000 0.493 0.000 0.819 47 A HN 0.429 nan 8.150 nan 0.000 0.448 48 A N -0.711 122.060 122.820 -0.082 0.000 2.172 48 A HA 0.286 4.622 4.320 0.027 0.000 0.216 48 A C 2.178 179.644 177.584 -0.198 0.000 1.154 48 A CA 1.538 53.505 52.037 -0.117 0.000 0.701 48 A CB -0.657 18.299 19.000 -0.073 0.000 0.789 48 A HN 1.067 nan 8.150 nan 0.000 0.465 49 A N -1.545 121.042 122.820 -0.388 0.000 2.167 49 A HA 0.309 4.646 4.320 0.027 0.000 0.214 49 A C 0.414 177.756 177.584 -0.404 0.000 1.151 49 A CA 0.215 51.972 52.037 -0.465 0.000 0.735 49 A CB -0.251 18.367 19.000 -0.638 0.000 0.802 49 A HN 0.536 nan 8.150 nan 0.000 0.467 50 Y N -0.918 119.339 120.300 -0.073 0.000 2.429 50 Y HA 0.562 5.128 4.550 0.027 0.000 0.342 50 Y C 0.096 175.913 175.900 -0.138 0.000 1.004 50 Y CA -1.010 57.028 58.100 -0.104 0.000 1.075 50 Y CB 1.549 39.909 38.460 -0.168 0.000 1.214 50 Y HN -0.025 nan 8.280 nan 0.000 0.455 51 K N 2.614 123.067 120.400 0.087 0.000 2.345 51 K HA 0.302 4.638 4.320 0.027 0.000 0.255 51 K C -0.705 175.917 176.600 0.036 0.000 0.934 51 K CA -0.590 55.713 56.287 0.026 0.000 0.801 51 K CB 0.674 33.187 32.500 0.022 0.000 1.137 51 K HN 0.814 nan 8.250 nan 0.000 0.424 52 N N 1.235 119.949 118.700 0.023 0.000 2.714 52 N HA -0.154 4.602 4.740 0.027 0.000 0.253 52 N C -1.055 174.490 175.510 0.058 0.000 1.024 52 N CA 0.644 53.721 53.050 0.046 0.000 0.726 52 N CB -1.214 37.297 38.487 0.041 0.000 0.908 52 N HN 0.239 nan 8.380 nan 0.000 0.542 53 V N 0.963 120.922 119.914 0.074 0.000 2.385 53 V HA 0.157 4.294 4.120 0.027 0.000 0.269 53 V C 0.970 177.140 176.094 0.126 0.000 1.043 53 V CA -0.295 62.060 62.300 0.092 0.000 0.906 53 V CB 1.525 33.394 31.823 0.076 0.000 0.995 53 V HN 0.228 nan 8.190 nan 0.000 0.467 54 T N 5.293 119.868 114.554 0.036 0.000 2.870 54 T HA 0.346 4.712 4.350 0.027 0.000 0.300 54 T C -0.066 174.548 174.700 -0.143 0.000 0.989 54 T CA -0.101 61.978 62.100 -0.035 0.000 1.139 54 T CB 0.984 69.818 68.868 -0.057 0.000 0.920 54 T HN 0.384 nan 8.240 nan 0.000 0.537 55 V N 3.850 123.619 119.914 -0.241 0.000 2.376 55 V HA 0.411 4.547 4.120 0.027 0.000 0.287 55 V C 0.005 175.686 176.094 -0.687 0.000 1.015 55 V CA -0.683 61.309 62.300 -0.512 0.000 0.834 55 V CB 1.497 32.926 31.823 -0.656 0.000 1.001 55 V HN 0.936 nan 8.190 nan 0.000 0.428 56 S N 3.738 118.926 115.700 -0.854 0.000 2.578 56 S HA 0.950 5.437 4.470 0.027 0.000 0.301 56 S C -0.652 173.259 174.600 -1.148 0.000 1.091 56 S CA -0.604 56.871 58.200 -1.208 0.000 1.032 56 S CB 1.678 64.019 63.200 -1.432 0.000 1.064 56 S HN 1.137 nan 8.310 nan 0.000 0.508 57 H N -1.252 117.195 119.070 -1.038 0.000 2.848 57 H HA 0.532 5.105 4.556 0.027 0.000 0.264 57 H C -0.854 174.302 175.328 -0.287 0.000 1.474 57 H CA -0.901 54.811 56.048 -0.559 0.000 1.149 57 H CB 0.064 29.720 29.762 -0.178 0.000 1.843 57 H HN 0.484 nan 8.280 nan 0.000 0.583 58 M N -0.381 119.444 119.600 0.375 0.000 2.318 58 M HA 0.424 4.921 4.480 0.027 0.000 0.215 58 M C -0.007 176.587 176.300 0.491 0.000 0.683 58 M CA -1.097 54.443 55.300 0.400 0.000 1.862 58 M CB 0.782 33.527 32.600 0.242 0.000 1.122 58 M HN 0.327 nan 8.290 nan 0.000 0.905 59 V N 1.429 121.495 119.914 0.254 0.000 2.694 59 V HA 0.057 4.193 4.120 0.027 0.000 0.306 59 V C -0.166 175.975 176.094 0.078 0.000 1.054 59 V CA 0.915 63.337 62.300 0.203 0.000 1.161 59 V CB 0.751 32.559 31.823 -0.024 0.000 0.916 59 V HN 0.691 nan 8.190 nan 0.000 0.490 60 T N 6.259 120.863 114.554 0.084 0.000 2.876 60 T HA 0.504 4.870 4.350 0.027 0.000 0.289 60 T C 0.329 175.021 174.700 -0.014 0.000 1.014 60 T CA -0.684 61.384 62.100 -0.052 0.000 0.986 60 T CB 1.225 69.985 68.868 -0.181 0.000 1.021 60 T HN 0.547 nan 8.240 nan 0.000 0.458 61 L N 3.065 124.265 121.223 -0.039 0.000 2.640 61 L HA 0.393 4.749 4.340 0.027 0.000 0.230 61 L C 1.602 178.453 176.870 -0.033 0.000 1.123 61 L CA -0.409 54.422 54.840 -0.015 0.000 0.900 61 L CB -0.159 41.900 42.059 -0.000 0.000 1.146 61 L HN 0.698 nan 8.230 nan 0.000 0.484 62 G N -0.109 108.659 108.800 -0.053 0.000 2.563 62 G HA2 0.151 4.127 3.960 0.027 0.000 0.283 62 G HA3 0.151 4.127 3.960 0.027 0.000 0.283 62 G C 0.571 175.431 174.900 -0.066 0.000 1.309 62 G CA -0.380 44.684 45.100 -0.059 0.000 1.022 62 G HN 0.051 nan 8.290 nan 0.000 0.501 63 K N -0.404 119.945 120.400 -0.084 0.000 2.366 63 K HA 0.119 4.455 4.320 0.027 0.000 0.198 63 K C 1.620 178.086 176.600 -0.223 0.000 1.044 63 K CA 0.627 56.842 56.287 -0.120 0.000 0.973 63 K CB 0.161 32.597 32.500 -0.106 0.000 0.767 63 K HN 0.816 nan 8.250 nan 0.000 0.475 64 G N 2.446 111.055 108.800 -0.318 0.000 2.283 64 G HA2 -0.329 3.647 3.960 0.027 0.000 0.280 64 G HA3 -0.329 3.647 3.960 0.027 0.000 0.280 64 G C 0.504 174.783 174.900 -1.034 0.000 1.029 64 G CA 0.890 45.523 45.100 -0.778 0.000 0.840 64 G HN 0.404 nan 8.290 nan 0.000 0.505 65 E N -0.594 119.145 120.200 -0.769 0.000 2.085 65 E HA -0.165 4.201 4.350 0.027 0.000 0.194 65 E C 2.154 178.371 176.600 -0.638 0.000 0.994 65 E CA 2.133 58.233 56.400 -0.499 0.000 0.801 65 E CB -0.332 29.189 29.700 -0.299 0.000 0.743 65 E HN 0.943 nan 8.360 nan 0.000 0.453 66 Y N -0.809 119.251 120.300 -0.399 0.000 2.465 66 Y HA -0.075 4.491 4.550 0.027 0.000 0.289 66 Y C 2.072 177.970 175.900 -0.004 0.000 1.150 66 Y CA 0.849 58.709 58.100 -0.400 0.000 1.293 66 Y CB -1.004 37.030 38.460 -0.708 0.000 0.977 66 Y HN 0.053 nan 8.280 nan 0.000 0.556 67 S N -1.223 114.286 115.700 -0.317 0.000 2.548 67 S HA 0.113 4.599 4.470 0.027 0.000 0.215 67 S C 0.582 175.302 174.600 0.199 0.000 0.976 67 S CA -0.603 57.579 58.200 -0.029 0.000 0.908 67 S CB -0.082 62.882 63.200 -0.394 0.000 0.781 67 S HN 0.094 nan 8.310 nan 0.000 0.519 68 K N 2.626 123.131 120.400 0.174 0.000 2.295 68 K HA 0.260 4.596 4.320 0.027 0.000 0.270 68 K C -1.905 174.798 176.600 0.172 0.000 1.011 68 K CA -2.427 53.997 56.287 0.229 0.000 0.953 68 K CB 0.036 32.657 32.500 0.201 0.000 0.956 68 K HN 0.025 nan 8.250 nan 0.000 0.477 69 P HA -0.210 nan 4.420 nan 0.000 0.218 69 P C 0.902 178.076 177.300 -0.210 0.000 1.148 69 P CA 1.358 64.145 63.100 -0.521 0.000 0.822 69 P CB 0.202 31.651 31.700 -0.419 0.000 0.784 70 E N -0.405 119.721 120.200 -0.123 0.000 2.265 70 E HA -0.200 4.167 4.350 0.027 0.000 0.196 70 E C 1.057 177.513 176.600 -0.240 0.000 0.996 70 E CA 1.233 57.511 56.400 -0.203 0.000 0.832 70 E CB -1.165 28.366 29.700 -0.282 0.000 0.756 70 E HN 0.391 nan 8.360 nan 0.000 0.491 71 Y N 1.745 122.075 120.300 0.050 0.000 2.468 71 Y HA 0.151 4.718 4.550 0.027 0.000 0.268 71 Y C 2.222 178.193 175.900 0.119 0.000 1.177 71 Y CA 0.250 58.430 58.100 0.132 0.000 1.265 71 Y CB 0.300 38.969 38.460 0.347 0.000 1.103 71 Y HN 0.071 nan 8.280 nan 0.000 0.522 72 K N 0.519 121.019 120.400 0.168 0.000 2.280 72 K HA -0.161 4.175 4.320 0.027 0.000 0.202 72 K C 0.973 177.640 176.600 0.113 0.000 1.047 72 K CA 1.743 58.129 56.287 0.164 0.000 0.942 72 K CB -0.106 32.434 32.500 0.067 0.000 0.739 72 K HN 0.370 nan 8.250 nan 0.000 0.457 73 E N 0.411 120.642 120.200 0.052 0.000 2.299 73 E HA -0.016 4.350 4.350 0.027 0.000 0.193 73 E C 1.299 177.893 176.600 -0.010 0.000 0.998 73 E CA 0.422 56.834 56.400 0.019 0.000 0.851 73 E CB 0.144 29.838 29.700 -0.010 0.000 0.795 73 E HN 0.474 nan 8.360 nan 0.000 0.492 74 N N -0.214 118.455 118.700 -0.052 0.000 2.368 74 N HA 0.042 4.799 4.740 0.027 0.000 0.178 74 N C 0.164 175.457 175.510 -0.361 0.000 1.021 74 N CA 0.695 53.579 53.050 -0.277 0.000 0.875 74 N CB 0.432 38.632 38.487 -0.478 0.000 1.020 74 N HN -0.017 nan 8.380 nan 0.000 0.433 75 F N 0.372 120.447 119.950 0.210 0.000 2.563 75 F HA 0.379 4.923 4.527 0.027 0.000 0.316 75 F C -0.101 175.797 175.800 0.163 0.000 1.076 75 F CA -0.929 57.168 58.000 0.161 0.000 0.921 75 F CB 2.215 41.334 39.000 0.198 0.000 1.209 75 F HN -0.390 nan 8.300 nan 0.000 0.462 76 T N 3.036 117.772 114.554 0.303 0.000 2.833 76 T HA 0.249 4.616 4.350 0.027 0.000 0.297 76 T C -0.947 173.851 174.700 0.163 0.000 1.015 76 T CA -0.407 61.821 62.100 0.214 0.000 0.963 76 T CB 0.359 69.293 68.868 0.109 0.000 0.955 76 T HN 0.362 nan 8.240 nan 0.000 0.449 77 F N 3.566 123.554 119.950 0.062 0.000 2.504 77 F HA 0.284 4.827 4.527 0.027 0.000 0.369 77 F C 0.642 176.362 175.800 -0.135 0.000 1.082 77 F CA -0.815 57.148 58.000 -0.061 0.000 1.216 77 F CB 0.400 39.404 39.000 0.006 0.000 1.108 77 F HN 0.529 nan 8.300 nan 0.000 0.554 78 E N 5.434 125.042 120.200 -0.987 0.000 2.346 78 E HA 0.362 4.728 4.350 0.027 0.000 0.239 78 E C -0.331 175.433 176.600 -1.393 0.000 0.943 78 E CA -0.641 55.201 56.400 -0.930 0.000 0.751 78 E CB 0.466 29.878 29.700 -0.480 0.000 1.241 78 E HN 0.902 nan 8.360 nan 0.000 0.423 79 G N 2.691 110.537 108.800 -1.590 0.000 2.390 79 G HA2 0.069 4.046 3.960 0.027 0.000 0.270 79 G HA3 0.069 4.046 3.960 0.027 0.000 0.270 79 G C 0.006 174.680 174.900 -0.375 0.000 1.211 79 G CA -0.416 44.092 45.100 -0.988 0.000 0.842 79 G HN 0.623 nan 8.290 nan 0.000 0.519 80 W N 1.437 122.531 121.300 -0.343 0.000 3.220 80 W HA 0.416 5.092 4.660 0.027 0.000 0.328 80 W C -0.180 176.355 176.519 0.027 0.000 1.205 80 W CA -1.052 56.109 57.345 -0.307 0.000 1.773 80 W CB -0.673 28.607 29.460 -0.300 0.000 1.086 80 W HN 0.329 nan 8.180 nan 0.000 0.622 81 F N 0.056 120.155 119.950 0.249 0.000 2.684 81 F HA 0.260 4.804 4.527 0.027 0.000 0.329 81 F C -0.258 175.768 175.800 0.377 0.000 1.094 81 F CA -0.504 57.713 58.000 0.361 0.000 1.116 81 F CB 0.586 39.700 39.000 0.191 0.000 1.366 81 F HN -0.393 nan 8.300 nan 0.000 0.567 82 T N 2.896 117.639 114.554 0.315 0.000 2.897 82 T HA 0.886 5.253 4.350 0.027 0.000 0.278 82 T C -0.611 174.244 174.700 0.259 0.000 0.981 82 T CA 0.297 62.584 62.100 0.313 0.000 0.973 82 T CB 1.211 70.191 68.868 0.187 0.000 1.092 82 T HN 0.882 nan 8.240 nan 0.000 0.543 83 S N 0.988 116.802 115.700 0.190 0.000 2.643 83 S HA 0.485 4.971 4.470 0.027 0.000 0.270 83 S C -2.530 172.107 174.600 0.061 0.000 1.166 83 S CA -1.109 57.192 58.200 0.167 0.000 0.815 83 S CB 0.979 64.310 63.200 0.219 0.000 1.139 83 S HN 0.402 nan 8.310 nan 0.000 0.472 84 P HA -0.140 nan 4.420 nan 0.000 0.217 84 P C 1.529 178.809 177.300 -0.033 0.000 1.151 84 P CA 2.152 65.265 63.100 0.022 0.000 0.849 84 P CB -0.118 31.609 31.700 0.045 0.000 0.787 85 S N -2.478 113.193 115.700 -0.049 0.000 2.562 85 S HA -0.015 4.471 4.470 0.027 0.000 0.221 85 S C 1.518 175.994 174.600 -0.207 0.000 0.975 85 S CA 1.283 59.416 58.200 -0.112 0.000 0.918 85 S CB -1.269 61.864 63.200 -0.112 0.000 0.772 85 S HN 0.285 nan 8.310 nan 0.000 0.531 86 T N -0.509 113.913 114.554 -0.220 0.000 2.958 86 T HA 0.226 4.592 4.350 0.027 0.000 0.256 86 T C 1.676 176.244 174.700 -0.219 0.000 0.983 86 T CA 0.004 61.859 62.100 -0.408 0.000 0.924 86 T CB -0.244 68.114 68.868 -0.849 0.000 1.136 86 T HN 0.541 nan 8.240 nan 0.000 0.506 87 R N 1.627 122.050 120.500 -0.129 0.000 2.148 87 R HA 0.173 4.529 4.340 0.027 0.000 0.227 87 R C 2.448 178.650 176.300 -0.165 0.000 1.103 87 R CA 1.371 57.388 56.100 -0.139 0.000 0.983 87 R CB -1.215 28.949 30.300 -0.228 0.000 0.874 87 R HN 0.341 nan 8.270 nan 0.000 0.451 88 G N 1.463 110.178 108.800 -0.141 0.000 2.440 88 G HA2 -0.365 3.612 3.960 0.027 0.000 0.218 88 G HA3 -0.365 3.612 3.960 0.027 0.000 0.218 88 G C 1.635 176.473 174.900 -0.104 0.000 1.154 88 G CA 1.022 46.060 45.100 -0.103 0.000 0.767 88 G HN 0.534 nan 8.290 nan 0.000 0.552 89 S N 0.532 116.137 115.700 -0.158 0.000 2.382 89 S HA -0.043 4.443 4.470 0.027 0.000 0.228 89 S C 2.320 176.704 174.600 -0.361 0.000 1.027 89 S CA 1.187 59.118 58.200 -0.447 0.000 0.991 89 S CB -0.338 62.649 63.200 -0.355 0.000 0.823 89 S HN 0.347 nan 8.310 nan 0.000 0.469 90 I N 2.236 122.722 120.570 -0.139 0.000 2.286 90 I HA -0.058 4.128 4.170 0.027 0.000 0.245 90 I C 3.074 179.128 176.117 -0.106 0.000 1.104 90 I CA 1.052 62.302 61.300 -0.084 0.000 1.397 90 I CB -0.623 37.355 38.000 -0.037 0.000 1.072 90 I HN 0.416 nan 8.210 nan 0.000 0.417 91 A N 0.440 123.184 122.820 -0.127 0.000 1.933 91 A HA -0.224 4.112 4.320 0.027 0.000 0.218 91 A C 2.172 179.727 177.584 -0.049 0.000 1.175 91 A CA 1.782 53.758 52.037 -0.101 0.000 0.628 91 A CB -0.553 18.372 19.000 -0.124 0.000 0.814 91 A HN 0.468 nan 8.150 nan 0.000 0.444 92 E N -2.191 117.989 120.200 -0.034 0.000 2.285 92 E HA 0.231 4.598 4.350 0.027 0.000 0.194 92 E C 1.348 178.000 176.600 0.087 0.000 0.997 92 E CA 0.450 56.885 56.400 0.059 0.000 0.845 92 E CB -0.020 29.794 29.700 0.189 0.000 0.782 92 E HN 0.746 nan 8.360 nan 0.000 0.491 93 G N 1.035 109.837 108.800 0.003 0.000 2.253 93 G HA2 -0.258 3.718 3.960 0.027 0.000 0.209 93 G HA3 -0.258 3.718 3.960 0.027 0.000 0.209 93 G C 0.901 175.836 174.900 0.058 0.000 0.997 93 G CA 0.293 45.413 45.100 0.033 0.000 0.640 93 G HN 0.486 nan 8.290 nan 0.000 0.496 94 H N 1.026 120.131 119.070 0.058 0.000 2.551 94 H HA 0.403 4.976 4.556 0.027 0.000 0.266 94 H C 1.140 176.534 175.328 0.110 0.000 0.964 94 H CA 0.824 56.919 56.048 0.078 0.000 1.180 94 H CB 0.043 29.854 29.762 0.083 0.000 1.408 94 H HN 0.673 nan 8.280 nan 0.000 0.563 95 G N 0.956 109.593 108.800 -0.272 0.000 2.410 95 G HA2 0.448 4.424 3.960 0.027 0.000 0.330 95 G HA3 0.448 4.424 3.960 0.027 0.000 0.330 95 G C -0.670 174.226 174.900 -0.007 0.000 1.142 95 G CA -0.609 44.468 45.100 -0.038 0.000 0.902 95 G HN 0.158 nan 8.290 nan 0.000 0.491 96 Q N -0.340 119.439 119.800 -0.034 0.000 2.399 96 Q HA 0.524 4.880 4.340 0.027 0.000 0.276 96 Q C -1.834 174.132 176.000 -0.056 0.000 1.098 96 Q CA -0.770 55.005 55.803 -0.047 0.000 0.827 96 Q CB 3.093 31.783 28.738 -0.080 0.000 1.386 96 Q HN 0.467 nan 8.270 nan 0.000 0.443 97 F N 0.615 120.485 119.950 -0.132 0.000 2.539 97 F HA 0.433 4.976 4.527 0.027 0.000 0.318 97 F C -1.386 174.387 175.800 -0.045 0.000 1.135 97 F CA -0.805 57.131 58.000 -0.107 0.000 0.915 97 F CB 1.359 40.317 39.000 -0.070 0.000 1.176 97 F HN 0.210 nan 8.300 nan 0.000 0.440 98 V N 7.348 126.807 119.914 -0.758 0.000 2.370 98 V HA 0.401 4.537 4.120 0.027 0.000 0.283 98 V C -2.239 173.330 176.094 -0.875 0.000 1.023 98 V CA -1.885 60.091 62.300 -0.539 0.000 0.857 98 V CB 1.249 32.967 31.823 -0.174 0.000 0.985 98 V HN 0.582 nan 8.190 nan 0.000 0.443 99 P HA 0.302 nan 4.420 nan 0.000 0.275 99 P C -0.822 176.288 177.300 -0.316 0.000 1.276 99 P CA 0.127 63.039 63.100 -0.312 0.000 0.782 99 P CB 1.120 32.764 31.700 -0.094 0.000 0.851 100 V N 5.871 125.622 119.914 -0.272 0.000 2.777 100 V HA 0.428 4.564 4.120 0.027 0.000 0.306 100 V C -1.144 174.888 176.094 -0.103 0.000 1.112 100 V CA -0.933 61.201 62.300 -0.276 0.000 0.917 100 V CB 1.147 32.820 31.823 -0.251 0.000 1.018 100 V HN 0.138 nan 8.190 nan 0.000 0.426 101 F N 6.241 126.183 119.950 -0.013 0.000 2.572 101 F HA 0.253 4.796 4.527 0.027 0.000 0.370 101 F C 1.048 176.925 175.800 0.128 0.000 1.103 101 F CA -0.035 58.013 58.000 0.080 0.000 1.286 101 F CB 0.180 39.193 39.000 0.020 0.000 1.105 101 F HN 0.662 nan 8.300 nan 0.000 0.583 102 F N 3.844 123.977 119.950 0.305 0.000 2.095 102 F HA -0.254 4.290 4.527 0.027 0.000 0.298 102 F C 2.890 178.777 175.800 0.145 0.000 1.104 102 F CA 2.333 60.464 58.000 0.218 0.000 1.232 102 F CB -0.893 38.264 39.000 0.262 0.000 0.987 102 F HN 0.668 nan 8.300 nan 0.000 0.475 103 H N -0.442 118.737 119.070 0.182 0.000 2.489 103 H HA -0.141 4.431 4.556 0.027 0.000 0.293 103 H C 1.748 177.084 175.328 0.012 0.000 1.066 103 H CA 1.620 57.657 56.048 -0.019 0.000 1.305 103 H CB -0.822 28.859 29.762 -0.135 0.000 1.386 103 H HN 0.497 nan 8.280 nan 0.000 0.551 104 E N 0.813 120.654 120.200 -0.599 0.000 2.435 104 E HA 0.007 4.373 4.350 0.027 0.000 0.195 104 E C 2.141 178.598 176.600 -0.239 0.000 1.029 104 E CA 0.270 56.378 56.400 -0.487 0.000 0.865 104 E CB 0.363 29.781 29.700 -0.469 0.000 0.833 104 E HN 0.277 nan 8.360 nan 0.000 0.510 105 V N 1.748 121.608 119.914 -0.091 0.000 2.287 105 V HA -0.212 3.924 4.120 0.027 0.000 0.248 105 V C -0.815 175.257 176.094 -0.037 0.000 1.053 105 V CA 2.106 64.372 62.300 -0.057 0.000 1.027 105 V CB -1.365 30.539 31.823 0.135 0.000 0.646 105 V HN 0.300 nan 8.190 nan 0.000 0.447 106 P HA -0.158 nan 4.420 nan 0.000 0.216 106 P C 2.111 179.399 177.300 -0.021 0.000 1.150 106 P CA 2.077 65.202 63.100 0.042 0.000 0.837 106 P CB -0.129 31.612 31.700 0.068 0.000 0.786 107 S N -0.904 114.760 115.700 -0.061 0.000 2.370 107 S HA -0.130 4.356 4.470 0.027 0.000 0.226 107 S C 1.832 176.337 174.600 -0.159 0.000 1.033 107 S CA 1.096 59.243 58.200 -0.088 0.000 1.011 107 S CB -1.023 62.121 63.200 -0.093 0.000 0.852 107 S HN -0.017 nan 8.310 nan 0.000 0.457 108 L N 0.755 121.808 121.223 -0.284 0.000 2.141 108 L HA -0.042 4.315 4.340 0.027 0.000 0.209 108 L C 2.391 179.106 176.870 -0.259 0.000 1.094 108 L CA 1.040 55.604 54.840 -0.460 0.000 0.763 108 L CB -0.637 40.772 42.059 -1.083 0.000 0.908 108 L HN 0.382 nan 8.230 nan 0.000 0.437 109 I N -0.177 120.332 120.570 -0.102 0.000 2.142 109 I HA -0.300 3.886 4.170 0.027 0.000 0.240 109 I C 2.795 178.911 176.117 -0.001 0.000 1.078 109 I CA 1.365 62.677 61.300 0.020 0.000 1.343 109 I CB -0.368 37.664 38.000 0.053 0.000 1.046 109 I HN 0.212 nan 8.210 nan 0.000 0.405 110 R N 0.983 121.471 120.500 -0.020 0.000 2.105 110 R HA -0.179 4.177 4.340 0.027 0.000 0.239 110 R C 2.093 178.384 176.300 -0.015 0.000 1.135 110 R CA 1.317 57.411 56.100 -0.010 0.000 0.967 110 R CB -0.300 29.994 30.300 -0.010 0.000 0.861 110 R HN 0.375 nan 8.270 nan 0.000 0.442 111 K N 0.103 120.474 120.400 -0.047 0.000 2.486 111 K HA -0.085 4.251 4.320 0.027 0.000 0.194 111 K C 0.046 176.629 176.600 -0.029 0.000 1.033 111 K CA 0.617 56.873 56.287 -0.053 0.000 1.004 111 K CB 0.121 32.561 32.500 -0.100 0.000 0.798 111 K HN 0.045 nan 8.250 nan 0.000 0.495 112 D N -0.706 119.697 120.400 0.005 0.000 3.041 112 D HA -0.194 4.462 4.640 0.027 0.000 0.220 112 D C 0.473 176.806 176.300 0.054 0.000 1.157 112 D CA 0.508 54.554 54.000 0.077 0.000 0.876 112 D CB -1.245 39.611 40.800 0.094 0.000 1.107 112 D HN 0.222 nan 8.370 nan 0.000 0.422 113 I N -0.525 120.022 120.570 -0.039 0.000 2.233 113 I HA -0.121 4.066 4.170 0.027 0.000 0.243 113 I C 1.079 177.241 176.117 0.074 0.000 1.093 113 I CA 0.611 61.860 61.300 -0.085 0.000 1.380 113 I CB -0.111 37.718 38.000 -0.284 0.000 1.067 113 I HN -0.002 nan 8.210 nan 0.000 0.413 114 F N 1.400 121.287 119.950 -0.104 0.000 2.606 114 F HA 0.193 4.736 4.527 0.027 0.000 0.347 114 F C 0.596 176.421 175.800 0.042 0.000 1.207 114 F CA -1.129 56.833 58.000 -0.063 0.000 1.306 114 F CB -1.866 36.973 39.000 -0.269 0.000 1.657 114 F HN 0.049 nan 8.300 nan 0.000 0.606 115 H N 0.401 119.574 119.070 0.170 0.000 2.928 115 H HA 0.339 4.911 4.556 0.027 0.000 0.338 115 H C -0.862 174.530 175.328 0.106 0.000 1.047 115 H CA 0.242 56.352 56.048 0.103 0.000 1.435 115 H CB 0.793 30.596 29.762 0.068 0.000 1.428 115 H HN 0.092 nan 8.280 nan 0.000 0.590 116 V N 6.814 126.421 119.914 -0.512 0.000 2.376 116 V HA 0.081 4.217 4.120 0.027 0.000 0.287 116 V C 0.352 176.203 176.094 -0.404 0.000 1.015 116 V CA -0.620 61.504 62.300 -0.292 0.000 0.834 116 V CB 1.545 33.314 31.823 -0.090 0.000 1.001 116 V HN 0.927 nan 8.190 nan 0.000 0.428 117 D N 2.681 122.958 120.400 -0.205 0.000 2.137 117 D HA 0.028 4.684 4.640 0.027 0.000 0.202 117 D C 0.382 176.683 176.300 0.001 0.000 0.970 117 D CA 1.438 55.407 54.000 -0.051 0.000 0.837 117 D CB 0.873 41.714 40.800 0.069 0.000 0.981 117 D HN 0.364 nan 8.370 nan 0.000 0.475 118 V N 1.293 121.222 119.914 0.024 0.000 2.577 118 V HA 0.255 4.391 4.120 0.027 0.000 0.303 118 V C -1.052 175.128 176.094 0.143 0.000 1.042 118 V CA -0.923 61.414 62.300 0.061 0.000 0.872 118 V CB 2.344 34.182 31.823 0.025 0.000 0.998 118 V HN -0.080 nan 8.190 nan 0.000 0.423 119 F N 6.107 126.055 119.950 -0.003 0.000 2.427 119 F HA 0.736 5.279 4.527 0.027 0.000 0.346 119 F C -0.187 175.627 175.800 0.023 0.000 1.120 119 F CA -0.992 57.027 58.000 0.032 0.000 1.033 119 F CB 1.551 40.578 39.000 0.045 0.000 1.126 119 F HN 0.367 nan 8.300 nan 0.000 0.462 120 M N 7.829 127.121 119.600 -0.514 0.000 2.167 120 M HA 0.533 5.029 4.480 0.027 0.000 0.333 120 M C -1.381 174.466 176.300 -0.754 0.000 1.030 120 M CA -0.974 54.029 55.300 -0.494 0.000 0.963 120 M CB 1.722 34.133 32.600 -0.314 0.000 1.589 120 M HN 0.434 nan 8.290 nan 0.000 0.431 121 V N 5.161 124.741 119.914 -0.557 0.000 2.760 121 V HA 0.561 4.697 4.120 0.027 0.000 0.309 121 V C -1.296 174.668 176.094 -0.216 0.000 1.077 121 V CA -0.746 61.294 62.300 -0.433 0.000 0.910 121 V CB 2.669 34.293 31.823 -0.332 0.000 1.008 121 V HN 1.000 nan 8.190 nan 0.000 0.424 122 M N 7.322 126.824 119.600 -0.163 0.000 2.188 122 M HA 0.721 5.217 4.480 0.027 0.000 0.357 122 M C -0.961 175.301 176.300 -0.063 0.000 1.204 122 M CA -0.272 54.968 55.300 -0.100 0.000 1.095 122 M CB 1.173 33.714 32.600 -0.098 0.000 1.604 122 M HN 0.774 nan 8.290 nan 0.000 0.464 123 V N 1.763 121.662 119.914 -0.024 0.000 3.130 123 V HA 0.784 4.920 4.120 0.027 0.000 0.310 123 V C -0.307 175.793 176.094 0.009 0.000 1.158 123 V CA -0.798 61.504 62.300 0.003 0.000 1.029 123 V CB 1.479 33.339 31.823 0.061 0.000 1.057 123 V HN 0.930 nan 8.190 nan 0.000 0.436 124 S N 1.869 117.573 115.700 0.006 0.000 2.593 124 S HA 0.528 5.014 4.470 0.027 0.000 0.269 124 S C -2.170 172.457 174.600 0.046 0.000 1.334 124 S CA -0.770 57.438 58.200 0.015 0.000 1.015 124 S CB 0.512 63.721 63.200 0.016 0.000 0.912 124 S HN 0.956 nan 8.310 nan 0.000 0.541 125 P HA 0.247 nan 4.420 nan 0.000 0.270 125 P C -2.538 174.723 177.300 -0.065 0.000 1.223 125 P CA -1.360 61.746 63.100 0.010 0.000 0.785 125 P CB -0.896 30.822 31.700 0.029 0.000 0.923 126 P HA 0.016 nan 4.420 nan 0.000 0.269 126 P C -0.143 177.051 177.300 -0.177 0.000 1.209 126 P CA 0.256 63.166 63.100 -0.317 0.000 0.776 126 P CB 0.308 31.561 31.700 -0.745 0.000 0.876 127 D N 0.915 121.233 120.400 -0.136 0.000 2.398 127 D HA -0.086 4.570 4.640 0.027 0.000 0.264 127 D C 1.587 177.863 176.300 -0.040 0.000 1.263 127 D CA 0.032 54.033 54.000 0.001 0.000 1.037 127 D CB -0.508 40.328 40.800 0.060 0.000 1.101 127 D HN 0.511 nan 8.370 nan 0.000 0.551 128 H N -1.230 117.863 119.070 0.038 0.000 2.456 128 H HA -0.029 4.543 4.556 0.027 0.000 0.296 128 H C 0.297 175.762 175.328 0.228 0.000 1.079 128 H CA 0.891 57.045 56.048 0.177 0.000 1.322 128 H CB -0.520 29.317 29.762 0.126 0.000 1.388 128 H HN 0.277 nan 8.280 nan 0.000 0.538 129 N N 0.386 118.841 118.700 -0.409 0.000 2.270 129 N HA 0.105 4.861 4.740 0.027 0.000 0.198 129 N C 0.971 175.893 175.510 -0.979 0.000 1.117 129 N CA 0.822 53.661 53.050 -0.352 0.000 0.845 129 N CB 0.839 39.214 38.487 -0.186 0.000 0.980 129 N HN 0.677 nan 8.380 nan 0.000 0.486 130 G N 0.534 108.303 108.800 -1.718 0.000 2.132 130 G HA2 -0.256 3.721 3.960 0.027 0.000 0.234 130 G HA3 -0.256 3.721 3.960 0.027 0.000 0.234 130 G C -0.323 173.772 174.900 -1.341 0.000 0.989 130 G CA -0.429 43.201 45.100 -2.450 0.000 0.676 130 G HN 0.257 nan 8.290 nan 0.000 0.522 131 F N 0.866 120.472 119.950 -0.573 0.000 2.405 131 F HA 0.542 5.086 4.527 0.027 0.000 0.355 131 F C 1.303 177.042 175.800 -0.103 0.000 1.121 131 F CA -0.867 57.008 58.000 -0.209 0.000 1.112 131 F CB 0.958 39.888 39.000 -0.116 0.000 1.126 131 F HN 0.122 nan 8.300 nan 0.000 0.481 132 C N 2.153 121.537 119.300 0.140 0.000 2.443 132 C HA 0.520 4.996 4.460 0.027 0.000 0.369 132 C C 0.214 175.339 174.990 0.226 0.000 1.241 132 C CA -1.033 58.069 59.018 0.141 0.000 2.413 132 C CB 0.979 28.794 27.740 0.125 0.000 2.451 132 C HN 0.941 nan 8.230 nan 0.000 0.595 133 C N 1.897 121.262 119.300 0.108 0.000 2.379 133 C HA 0.510 4.987 4.460 0.027 0.000 0.323 133 C C 1.265 176.191 174.990 -0.107 0.000 1.262 133 C CA -0.422 58.539 59.018 -0.096 0.000 1.581 133 C CB 0.398 28.064 27.740 -0.124 0.000 2.221 133 C HN 0.833 nan 8.230 nan 0.000 0.497 134 V N 5.526 125.345 119.914 -0.158 0.000 2.548 134 V HA 0.149 4.285 4.120 0.027 0.000 0.249 134 V C 2.274 178.293 176.094 -0.125 0.000 1.055 134 V CA 2.378 64.618 62.300 -0.099 0.000 1.065 134 V CB -1.086 30.702 31.823 -0.059 0.000 0.681 134 V HN 1.424 nan 8.190 nan 0.000 0.462 135 G N 0.428 109.123 108.800 -0.175 0.000 2.708 135 G HA2 -0.342 3.634 3.960 0.027 0.000 0.229 135 G HA3 -0.342 3.634 3.960 0.027 0.000 0.229 135 G C 1.044 175.872 174.900 -0.119 0.000 1.236 135 G CA 1.312 46.320 45.100 -0.153 0.000 0.749 135 G HN 1.278 nan 8.290 nan 0.000 0.515 136 V N -3.039 116.813 119.914 -0.104 0.000 3.432 136 V HA 0.743 4.879 4.120 0.027 0.000 0.298 136 V C 0.429 176.559 176.094 0.061 0.000 1.464 136 V CA 0.919 63.185 62.300 -0.057 0.000 1.046 136 V CB 0.782 32.493 31.823 -0.186 0.000 0.887 136 V HN 0.874 nan 8.190 nan 0.000 0.441 137 S N -0.310 115.417 115.700 0.044 0.000 2.546 137 S HA 0.703 5.189 4.470 0.027 0.000 0.272 137 S C 0.158 174.791 174.600 0.056 0.000 1.140 137 S CA 0.308 58.580 58.200 0.120 0.000 0.920 137 S CB 2.259 65.507 63.200 0.080 0.000 1.083 137 S HN 0.336 nan 8.310 nan 0.000 0.476 138 S N 1.684 117.434 115.700 0.083 0.000 3.429 138 S HA 0.136 4.622 4.470 0.027 0.000 0.237 138 S C 0.700 175.313 174.600 0.020 0.000 1.037 138 S CA 1.341 59.561 58.200 0.033 0.000 0.806 138 S CB -0.857 62.362 63.200 0.033 0.000 0.882 138 S HN 0.972 nan 8.310 nan 0.000 0.556 139 D N 1.693 122.115 120.400 0.037 0.000 4.016 139 D HA -0.366 4.290 4.640 0.027 0.000 0.232 139 D C 0.904 177.206 176.300 0.004 0.000 0.707 139 D CA 2.742 56.718 54.000 -0.041 0.000 0.860 139 D CB -1.501 39.294 40.800 -0.008 0.000 0.390 139 D HN 0.729 nan 8.370 nan 0.000 0.314 140 Y N -2.857 117.513 120.300 0.116 0.000 2.462 140 Y HA 0.461 5.027 4.550 0.027 0.000 0.261 140 Y C 2.342 178.283 175.900 0.068 0.000 1.146 140 Y CA 0.363 58.533 58.100 0.116 0.000 1.283 140 Y CB -0.630 37.966 38.460 0.226 0.000 1.090 140 Y HN 0.239 nan 8.280 nan 0.000 0.526 141 T N 1.415 115.873 114.554 -0.160 0.000 2.684 141 T HA -0.180 4.186 4.350 0.027 0.000 0.267 141 T C 1.762 176.448 174.700 -0.024 0.000 1.036 141 T CA 2.198 64.291 62.100 -0.012 0.000 1.148 141 T CB -0.178 68.729 68.868 0.065 0.000 0.863 141 T HN 0.270 nan 8.240 nan 0.000 0.436 142 M N 0.979 120.584 119.600 0.009 0.000 2.117 142 M HA -0.038 4.458 4.480 0.027 0.000 0.262 142 M C 2.362 178.655 176.300 -0.012 0.000 1.065 142 M CA 1.427 56.736 55.300 0.016 0.000 1.114 142 M CB -1.423 31.195 32.600 0.029 0.000 1.361 142 M HN 0.180 nan 8.290 nan 0.000 0.408 143 Q N 0.494 120.293 119.800 -0.001 0.000 2.119 143 Q HA 0.022 4.379 4.340 0.027 0.000 0.201 143 Q C 2.066 178.011 176.000 -0.092 0.000 0.972 143 Q CA 2.190 57.987 55.803 -0.010 0.000 0.847 143 Q CB -0.434 28.326 28.738 0.037 0.000 0.903 143 Q HN 0.464 nan 8.270 nan 0.000 0.433 144 A N 0.192 122.883 122.820 -0.215 0.000 1.940 144 A HA -0.161 4.175 4.320 0.027 0.000 0.219 144 A C 2.131 179.402 177.584 -0.522 0.000 1.176 144 A CA 1.491 53.217 52.037 -0.518 0.000 0.631 144 A CB -0.759 17.541 19.000 -1.165 0.000 0.814 144 A HN 0.486 nan 8.150 nan 0.000 0.446 145 I N -0.552 119.794 120.570 -0.374 0.000 2.179 145 I HA -0.302 3.884 4.170 0.027 0.000 0.242 145 I C 2.478 178.589 176.117 -0.010 0.000 1.088 145 I CA 1.804 63.070 61.300 -0.056 0.000 1.357 145 I CB -0.250 37.799 38.000 0.082 0.000 1.051 145 I HN 0.312 nan 8.210 nan 0.000 0.409 146 K N 0.159 120.547 120.400 -0.019 0.000 2.057 146 K HA -0.077 4.259 4.320 0.027 0.000 0.206 146 K C 2.146 178.745 176.600 -0.003 0.000 1.050 146 K CA 1.622 57.914 56.287 0.008 0.000 0.935 146 K CB -0.124 32.385 32.500 0.014 0.000 0.715 146 K HN 0.174 nan 8.250 nan 0.000 0.439 147 S N 0.651 116.331 115.700 -0.033 0.000 2.458 147 S HA 0.124 4.611 4.470 0.027 0.000 0.223 147 S C 0.725 175.298 174.600 -0.044 0.000 1.019 147 S CA -0.042 58.141 58.200 -0.029 0.000 0.937 147 S CB 0.202 63.383 63.200 -0.031 0.000 0.788 147 S HN 0.355 nan 8.310 nan 0.000 0.511 148 A N 1.916 124.703 122.820 -0.054 0.000 2.498 148 A HA 0.209 4.545 4.320 0.027 0.000 0.239 148 A C 1.096 178.678 177.584 -0.004 0.000 1.068 148 A CA -0.040 51.978 52.037 -0.033 0.000 0.766 148 A CB 0.247 19.282 19.000 0.058 0.000 1.003 148 A HN 0.334 nan 8.150 nan 0.000 0.497 149 K N 0.845 121.235 120.400 -0.017 0.000 2.097 149 K HA 0.067 4.403 4.320 0.027 0.000 0.205 149 K C -0.143 176.479 176.600 0.037 0.000 1.050 149 K CA 1.131 57.432 56.287 0.023 0.000 0.938 149 K CB -0.078 32.447 32.500 0.042 0.000 0.718 149 K HN 0.715 nan 8.250 nan 0.000 0.442 150 I N 0.933 121.528 120.570 0.041 0.000 2.533 150 I HA 0.164 4.350 4.170 0.027 0.000 0.290 150 I C -1.135 175.019 176.117 0.062 0.000 1.056 150 I CA -0.958 60.366 61.300 0.041 0.000 1.057 150 I CB 2.515 40.535 38.000 0.032 0.000 1.240 150 I HN -0.304 nan 8.210 nan 0.000 0.423 151 V N 7.057 126.997 119.914 0.043 0.000 2.384 151 V HA 0.446 4.582 4.120 0.027 0.000 0.287 151 V C -0.135 175.918 176.094 -0.068 0.000 1.020 151 V CA -0.516 61.817 62.300 0.055 0.000 0.850 151 V CB 1.603 33.484 31.823 0.098 0.000 0.987 151 V HN 0.440 nan 8.190 nan 0.000 0.436 152 L N 4.603 125.769 121.223 -0.094 0.000 2.296 152 L HA 0.854 5.211 4.340 0.027 0.000 0.286 152 L C 0.225 176.977 176.870 -0.197 0.000 1.023 152 L CA -0.472 54.272 54.840 -0.159 0.000 0.812 152 L CB 1.652 43.639 42.059 -0.119 0.000 1.223 152 L HN 0.694 nan 8.230 nan 0.000 0.421 153 A N 2.769 125.451 122.820 -0.230 0.000 2.331 153 A HA 0.452 4.789 4.320 0.027 0.000 0.320 153 A C -0.538 177.007 177.584 -0.064 0.000 1.138 153 A CA -0.524 51.420 52.037 -0.155 0.000 0.790 153 A CB 1.182 20.095 19.000 -0.144 0.000 1.206 153 A HN 0.757 nan 8.150 nan 0.000 0.470 154 E N 2.565 122.733 120.200 -0.054 0.000 2.130 154 E HA 0.417 4.783 4.350 0.027 0.000 0.284 154 E C -1.199 175.425 176.600 0.040 0.000 1.018 154 E CA -0.335 56.062 56.400 -0.005 0.000 0.817 154 E CB 0.809 30.490 29.700 -0.031 0.000 1.078 154 E HN 0.374 nan 8.360 nan 0.000 0.396 155 V N 5.816 125.792 119.914 0.104 0.000 2.339 155 V HA 0.127 4.263 4.120 0.027 0.000 0.261 155 V C 0.007 176.132 176.094 0.052 0.000 1.058 155 V CA -0.644 61.736 62.300 0.134 0.000 0.897 155 V CB 0.473 32.458 31.823 0.269 0.000 1.052 155 V HN 0.539 nan 8.190 nan 0.000 0.480 156 N N 3.663 122.351 118.700 -0.020 0.000 2.476 156 N HA 0.203 4.960 4.740 0.027 0.000 0.257 156 N C 0.609 176.064 175.510 -0.091 0.000 0.970 156 N CA -0.753 52.227 53.050 -0.116 0.000 0.938 156 N CB 1.687 40.004 38.487 -0.284 0.000 1.144 156 N HN 0.641 nan 8.380 nan 0.000 0.500 157 D N 2.285 122.649 120.400 -0.060 0.000 2.371 157 D HA -0.105 4.551 4.640 0.027 0.000 0.234 157 D C 0.323 176.594 176.300 -0.048 0.000 1.049 157 D CA 0.887 54.869 54.000 -0.031 0.000 0.907 157 D CB 0.046 40.846 40.800 -0.000 0.000 0.891 157 D HN 0.640 nan 8.370 nan 0.000 0.531 158 Q N -0.055 119.687 119.800 -0.096 0.000 2.319 158 Q HA 0.156 4.512 4.340 0.027 0.000 0.202 158 Q C 0.110 176.057 176.000 -0.090 0.000 0.896 158 Q CA -0.124 55.630 55.803 -0.082 0.000 0.942 158 Q CB 1.293 29.977 28.738 -0.090 0.000 1.083 158 Q HN 0.170 nan 8.270 nan 0.000 0.510 159 V N 4.725 124.574 119.914 -0.107 0.000 2.521 159 V HA 0.089 4.225 4.120 0.027 0.000 0.286 159 V C -1.710 174.341 176.094 -0.071 0.000 1.034 159 V CA -1.071 61.162 62.300 -0.112 0.000 1.045 159 V CB 0.280 32.038 31.823 -0.107 0.000 0.974 159 V HN 0.148 nan 8.190 nan 0.000 0.480 160 P HA 0.229 nan 4.420 nan 0.000 0.276 160 P C -0.755 176.516 177.300 -0.047 0.000 1.244 160 P CA -0.286 62.787 63.100 -0.045 0.000 0.801 160 P CB 1.171 32.850 31.700 -0.035 0.000 1.006 161 V N 2.609 122.515 119.914 -0.013 0.000 2.368 161 V HA 0.177 4.313 4.120 0.027 0.000 0.266 161 V C 0.452 176.525 176.094 -0.035 0.000 1.045 161 V CA -0.239 62.083 62.300 0.037 0.000 0.899 161 V CB 1.047 32.959 31.823 0.148 0.000 1.006 161 V HN 0.262 nan 8.190 nan 0.000 0.470 162 V N 5.508 125.370 119.914 -0.087 0.000 2.604 162 V HA 0.479 4.615 4.120 0.027 0.000 0.305 162 V C -0.524 175.566 176.094 -0.007 0.000 1.043 162 V CA -1.016 61.187 62.300 -0.161 0.000 0.888 162 V CB 1.880 33.613 31.823 -0.151 0.000 0.995 162 V HN 0.658 nan 8.190 nan 0.000 0.429 163 Y N 2.311 122.634 120.300 0.038 0.000 2.426 163 Y HA 0.624 5.190 4.550 0.027 0.000 0.344 163 Y C 1.156 177.086 175.900 0.050 0.000 1.256 163 Y CA 0.641 58.810 58.100 0.114 0.000 1.451 163 Y CB 0.221 38.717 38.460 0.061 0.000 1.342 163 Y HN 1.035 nan 8.280 nan 0.000 0.600 164 G N 0.761 109.737 108.800 0.294 0.000 2.378 164 G HA2 -0.175 3.801 3.960 0.027 0.000 0.198 164 G HA3 -0.175 3.801 3.960 0.027 0.000 0.198 164 G C -1.223 173.747 174.900 0.116 0.000 1.223 164 G CA -0.494 44.684 45.100 0.129 0.000 1.088 164 G HN 0.603 nan 8.290 nan 0.000 0.530 165 D N 1.547 121.964 120.400 0.029 0.000 2.563 165 D HA 0.498 5.154 4.640 0.027 0.000 0.222 165 D C 1.505 177.777 176.300 -0.047 0.000 1.145 165 D CA 0.744 54.758 54.000 0.023 0.000 1.001 165 D CB -0.294 40.508 40.800 0.003 0.000 1.049 165 D HN 0.819 nan 8.370 nan 0.000 0.515 166 T N -1.214 113.228 114.554 -0.187 0.000 3.130 166 T HA 0.248 4.614 4.350 0.027 0.000 0.288 166 T C 0.294 174.688 174.700 -0.510 0.000 0.936 166 T CA -0.393 61.471 62.100 -0.393 0.000 0.897 166 T CB -0.452 68.069 68.868 -0.579 0.000 1.178 166 T HN -0.022 nan 8.240 nan 0.000 0.543 167 F N 1.750 121.724 119.950 0.040 0.000 2.421 167 F HA 0.730 5.273 4.527 0.027 0.000 0.337 167 F C -0.120 175.783 175.800 0.171 0.000 1.105 167 F CA -1.441 56.606 58.000 0.079 0.000 1.049 167 F CB 1.934 40.915 39.000 -0.031 0.000 1.139 167 F HN -0.035 nan 8.300 nan 0.000 0.479 168 V N 4.040 124.195 119.914 0.403 0.000 2.577 168 V HA 0.334 4.471 4.120 0.027 0.000 0.303 168 V C -0.689 175.597 176.094 0.320 0.000 1.042 168 V CA -0.453 62.047 62.300 0.334 0.000 0.872 168 V CB 1.277 33.227 31.823 0.211 0.000 0.998 168 V HN 0.850 nan 8.190 nan 0.000 0.423 169 H N 4.585 123.735 119.070 0.133 0.000 2.707 169 H HA 0.190 4.762 4.556 0.027 0.000 0.359 169 H C 1.229 176.525 175.328 -0.054 0.000 1.113 169 H CA 0.709 56.602 56.048 -0.259 0.000 1.422 169 H CB 2.317 31.803 29.762 -0.459 0.000 1.443 169 H HN 0.762 nan 8.280 nan 0.000 0.591 170 V N 1.885 121.459 119.914 -0.568 0.000 2.568 170 V HA -0.242 3.894 4.120 0.027 0.000 0.253 170 V C 2.140 178.357 176.094 0.205 0.000 1.072 170 V CA 1.918 64.227 62.300 0.016 0.000 1.084 170 V CB -1.093 30.678 31.823 -0.086 0.000 0.676 170 V HN 0.728 nan 8.190 nan 0.000 0.469 171 S N 0.547 116.321 115.700 0.124 0.000 2.474 171 S HA -0.121 4.365 4.470 0.027 0.000 0.235 171 S C 1.587 176.299 174.600 0.187 0.000 0.997 171 S CA 1.318 59.660 58.200 0.238 0.000 0.949 171 S CB -0.625 62.764 63.200 0.315 0.000 0.766 171 S HN 0.814 nan 8.310 nan 0.000 0.517 172 E N 0.256 120.560 120.200 0.174 0.000 2.479 172 E HA 0.307 4.673 4.350 0.027 0.000 0.193 172 E C -0.188 176.463 176.600 0.084 0.000 1.049 172 E CA 0.056 56.533 56.400 0.129 0.000 0.870 172 E CB 0.162 29.947 29.700 0.142 0.000 0.944 172 E HN 0.591 nan 8.360 nan 0.000 0.492 173 I N 0.590 121.198 120.570 0.063 0.000 2.441 173 I HA 0.093 4.279 4.170 0.027 0.000 0.295 173 I C 0.126 176.139 176.117 -0.174 0.000 0.994 173 I CA -0.367 60.855 61.300 -0.130 0.000 1.144 173 I CB 1.927 39.699 38.000 -0.381 0.000 1.314 173 I HN -0.167 nan 8.210 nan 0.000 0.445 174 D N 3.478 123.766 120.400 -0.188 0.000 2.216 174 D HA 0.061 4.717 4.640 0.027 0.000 0.208 174 D C -0.203 176.006 176.300 -0.151 0.000 0.960 174 D CA 1.132 55.069 54.000 -0.104 0.000 0.861 174 D CB 0.345 41.117 40.800 -0.047 0.000 0.985 174 D HN 0.353 nan 8.370 nan 0.000 0.493 175 K N 0.080 120.292 120.400 -0.315 0.000 2.502 175 K HA 0.430 4.766 4.320 0.027 0.000 0.257 175 K C -1.464 174.854 176.600 -0.469 0.000 0.938 175 K CA -0.676 55.465 56.287 -0.243 0.000 0.819 175 K CB 2.372 34.813 32.500 -0.098 0.000 1.333 175 K HN -0.125 nan 8.250 nan 0.000 0.434 176 F N 0.619 120.541 119.950 -0.047 0.000 2.507 176 F HA 0.401 4.944 4.527 0.027 0.000 0.325 176 F C -0.194 175.562 175.800 -0.073 0.000 1.116 176 F CA -1.048 56.917 58.000 -0.058 0.000 0.930 176 F CB 1.979 40.895 39.000 -0.141 0.000 1.146 176 F HN 0.006 nan 8.300 nan 0.000 0.447 177 V N 2.733 122.715 119.914 0.113 0.000 2.376 177 V HA 0.263 4.399 4.120 0.027 0.000 0.287 177 V C -0.369 175.769 176.094 0.073 0.000 1.015 177 V CA -0.961 61.374 62.300 0.058 0.000 0.834 177 V CB 1.343 33.177 31.823 0.018 0.000 1.001 177 V HN 0.700 nan 8.190 nan 0.000 0.428 178 E N 3.233 123.470 120.200 0.060 0.000 2.259 178 E HA 0.522 4.888 4.350 0.027 0.000 0.281 178 E C 0.171 176.804 176.600 0.055 0.000 1.037 178 E CA -0.067 56.373 56.400 0.068 0.000 0.854 178 E CB 1.401 31.136 29.700 0.059 0.000 1.051 178 E HN 0.857 nan 8.360 nan 0.000 0.409 179 T N -0.708 113.878 114.554 0.052 0.000 2.812 179 T HA 0.574 4.940 4.350 0.027 0.000 0.294 179 T C -0.628 174.079 174.700 0.012 0.000 1.159 179 T CA -0.928 61.208 62.100 0.060 0.000 1.008 179 T CB 1.914 70.858 68.868 0.125 0.000 1.289 179 T HN 0.206 nan 8.240 nan 0.000 0.514 180 S N 1.266 116.983 115.700 0.029 0.000 2.680 180 S HA 0.516 5.002 4.470 0.027 0.000 0.262 180 S C -1.411 173.209 174.600 0.033 0.000 1.138 180 S CA -0.729 57.452 58.200 -0.031 0.000 1.072 180 S CB -0.095 63.107 63.200 0.005 0.000 1.097 180 S HN 1.196 nan 8.310 nan 0.000 0.468 181 H N 2.001 121.070 119.070 -0.002 0.000 3.064 181 H HA 0.547 5.119 4.556 0.027 0.000 0.352 181 H C -3.471 171.855 175.328 -0.003 0.000 1.260 181 H CA -1.894 54.152 56.048 -0.003 0.000 1.160 181 H CB 1.002 30.757 29.762 -0.012 0.000 1.879 181 H HN 0.317 nan 8.280 nan 0.000 0.544 182 P HA 0.072 nan 4.420 nan 0.000 0.270 182 P C 0.361 177.757 177.300 0.160 0.000 1.223 182 P CA -0.320 62.842 63.100 0.104 0.000 0.785 182 P CB 1.345 33.107 31.700 0.103 0.000 0.923 183 L N 2.699 123.974 121.223 0.087 0.000 2.436 183 L HA 0.290 4.647 4.340 0.027 0.000 0.265 183 L C -1.517 175.436 176.870 0.137 0.000 1.168 183 L CA -1.910 52.962 54.840 0.055 0.000 0.815 183 L CB -0.095 41.869 42.059 -0.159 0.000 1.109 183 L HN 0.279 nan 8.230 nan 0.000 0.462 184 P HA 0.159 nan 4.420 nan 0.000 0.271 184 P C -1.080 176.340 177.300 0.201 0.000 1.218 184 P CA -0.177 62.990 63.100 0.111 0.000 0.780 184 P CB 0.973 32.705 31.700 0.054 0.000 0.901 185 E N 1.076 121.361 120.200 0.143 0.000 2.299 185 E HA 0.571 4.937 4.350 0.027 0.000 0.265 185 E C -0.262 176.378 176.600 0.066 0.000 0.911 185 E CA -1.040 55.430 56.400 0.116 0.000 0.789 185 E CB 1.908 31.641 29.700 0.054 0.000 1.246 185 E HN 0.456 nan 8.360 nan 0.000 0.427 186 I N -1.922 118.671 120.570 0.039 0.000 2.493 186 I HA 0.674 4.860 4.170 0.027 0.000 0.298 186 I C 0.385 176.501 176.117 -0.001 0.000 0.998 186 I CA -0.890 60.426 61.300 0.027 0.000 1.137 186 I CB 1.638 39.664 38.000 0.043 0.000 1.310 186 I HN 0.495 nan 8.210 nan 0.000 0.445 187 G N 5.434 114.236 108.800 0.004 0.000 2.572 187 G HA2 0.480 4.456 3.960 0.027 0.000 0.261 187 G HA3 0.480 4.456 3.960 0.027 0.000 0.261 187 G C -0.279 174.614 174.900 -0.012 0.000 1.197 187 G CA -0.939 44.157 45.100 -0.007 0.000 0.870 187 G HN 0.670 nan 8.290 nan 0.000 0.548 188 L N 2.079 123.290 121.223 -0.020 0.000 2.331 188 L HA 0.297 4.653 4.340 0.027 0.000 0.278 188 L C -1.349 175.514 176.870 -0.012 0.000 1.106 188 L CA -1.468 53.359 54.840 -0.022 0.000 0.824 188 L CB 0.767 42.808 42.059 -0.031 0.000 1.142 188 L HN 0.400 nan 8.230 nan 0.000 0.443 189 P HA 0.278 nan 4.420 nan 0.000 0.276 189 P C -0.618 176.679 177.300 -0.006 0.000 1.244 189 P CA -0.587 62.512 63.100 -0.002 0.000 0.801 189 P CB 0.697 32.398 31.700 0.003 0.000 1.006 190 K N 1.886 122.285 120.400 -0.002 0.000 2.276 190 K HA 0.347 4.684 4.320 0.027 0.000 0.283 190 K C 0.118 176.715 176.600 -0.005 0.000 1.044 190 K CA -0.433 55.851 56.287 -0.005 0.000 0.944 190 K CB -0.264 32.236 32.500 -0.002 0.000 1.012 190 K HN 0.520 nan 8.250 nan 0.000 0.472 191 I N 3.089 123.653 120.570 -0.010 0.000 2.307 191 I HA 0.349 4.535 4.170 0.027 0.000 0.289 191 I C 1.096 177.206 176.117 -0.012 0.000 1.021 191 I CA -0.701 60.592 61.300 -0.012 0.000 1.224 191 I CB 1.712 39.701 38.000 -0.018 0.000 1.376 191 I HN 0.813 nan 8.210 nan 0.000 0.470 192 G N 3.632 112.426 108.800 -0.010 0.000 2.557 192 G HA2 0.152 4.129 3.960 0.027 0.000 0.292 192 G HA3 0.152 4.129 3.960 0.027 0.000 0.292 192 G C 0.535 175.424 174.900 -0.018 0.000 1.237 192 G CA -0.296 44.798 45.100 -0.009 0.000 0.978 192 G HN 0.725 nan 8.290 nan 0.000 0.498 193 E N -1.183 119.007 120.200 -0.018 0.000 2.110 193 E HA -0.141 4.225 4.350 0.027 0.000 0.193 193 E C 2.588 179.159 176.600 -0.048 0.000 0.988 193 E CA 0.866 57.247 56.400 -0.031 0.000 0.804 193 E CB -0.008 29.678 29.700 -0.024 0.000 0.745 193 E HN 0.228 nan 8.360 nan 0.000 0.458 194 V N 0.970 120.861 119.914 -0.038 0.000 2.255 194 V HA -0.291 3.845 4.120 0.027 0.000 0.247 194 V C 2.010 178.078 176.094 -0.043 0.000 1.051 194 V CA 2.331 64.600 62.300 -0.051 0.000 1.018 194 V CB -0.471 31.341 31.823 -0.019 0.000 0.641 194 V HN 0.262 nan 8.190 nan 0.000 0.445 195 E N 0.235 120.420 120.200 -0.025 0.000 2.106 195 E HA -0.111 4.255 4.350 0.027 0.000 0.192 195 E C 2.228 178.809 176.600 -0.032 0.000 0.984 195 E CA 1.333 57.721 56.400 -0.019 0.000 0.806 195 E CB -0.592 29.102 29.700 -0.011 0.000 0.750 195 E HN 0.586 nan 8.360 nan 0.000 0.458 196 A N 1.097 123.892 122.820 -0.043 0.000 1.908 196 A HA -0.164 4.172 4.320 0.027 0.000 0.218 196 A C 2.376 179.906 177.584 -0.089 0.000 1.181 196 A CA 1.985 53.987 52.037 -0.058 0.000 0.627 196 A CB -0.917 18.050 19.000 -0.055 0.000 0.818 196 A HN 0.302 nan 8.150 nan 0.000 0.445 197 A N -0.106 122.652 122.820 -0.104 0.000 1.902 197 A HA -0.073 4.263 4.320 0.027 0.000 0.217 197 A C 2.121 179.621 177.584 -0.140 0.000 1.181 197 A CA 1.481 53.416 52.037 -0.169 0.000 0.623 197 A CB -0.637 18.272 19.000 -0.151 0.000 0.818 197 A HN 0.500 nan 8.150 nan 0.000 0.443 198 I N -0.158 120.400 120.570 -0.020 0.000 2.151 198 I HA -0.264 3.922 4.170 0.027 0.000 0.243 198 I C 2.710 178.839 176.117 0.020 0.000 1.080 198 I CA 1.279 62.613 61.300 0.056 0.000 1.339 198 I CB -0.691 37.334 38.000 0.040 0.000 1.039 198 I HN 0.407 nan 8.210 nan 0.000 0.409 199 G N 0.580 109.364 108.800 -0.025 0.000 2.440 199 G HA2 -0.304 3.672 3.960 0.027 0.000 0.218 199 G HA3 -0.304 3.672 3.960 0.027 0.000 0.218 199 G C 1.711 176.577 174.900 -0.056 0.000 1.154 199 G CA 0.930 46.010 45.100 -0.033 0.000 0.767 199 G HN 0.328 nan 8.290 nan 0.000 0.552 200 K N -0.468 119.861 120.400 -0.118 0.000 2.057 200 K HA -0.142 4.194 4.320 0.027 0.000 0.207 200 K C 2.328 178.842 176.600 -0.143 0.000 1.049 200 K CA 1.150 57.340 56.287 -0.162 0.000 0.931 200 K CB -0.216 32.137 32.500 -0.245 0.000 0.714 200 K HN 0.341 nan 8.250 nan 0.000 0.440 201 H N 0.051 119.103 119.070 -0.030 0.000 2.353 201 H HA -0.124 4.448 4.556 0.027 0.000 0.300 201 H C 2.428 177.728 175.328 -0.046 0.000 1.090 201 H CA 1.517 57.548 56.048 -0.029 0.000 1.327 201 H CB -0.636 29.116 29.762 -0.016 0.000 1.383 201 H HN 0.328 nan 8.280 nan 0.000 0.508 202 C N 0.835 120.179 119.300 0.073 0.000 2.429 202 C HA -0.066 4.411 4.460 0.027 0.000 0.277 202 C C 3.149 178.126 174.990 -0.022 0.000 1.262 202 C CA 0.844 59.866 59.018 0.007 0.000 1.733 202 C CB -1.098 26.647 27.740 0.008 0.000 2.010 202 C HN 0.637 nan 8.230 nan 0.000 0.483 203 A N 1.161 123.969 122.820 -0.021 0.000 1.978 203 A HA -0.173 4.163 4.320 0.027 0.000 0.220 203 A C 2.259 179.826 177.584 -0.029 0.000 1.170 203 A CA 2.230 54.250 52.037 -0.029 0.000 0.636 203 A CB -0.838 18.140 19.000 -0.036 0.000 0.810 203 A HN 0.735 nan 8.150 nan 0.000 0.448 204 S N -0.553 115.135 115.700 -0.020 0.000 2.507 204 S HA 0.027 4.513 4.470 0.027 0.000 0.235 204 S C 1.407 175.983 174.600 -0.039 0.000 0.988 204 S CA 1.239 59.430 58.200 -0.015 0.000 0.944 204 S CB -0.455 62.755 63.200 0.016 0.000 0.762 204 S HN 0.458 nan 8.310 nan 0.000 0.526 205 L N 0.240 121.420 121.223 -0.072 0.000 2.607 205 L HA 0.484 4.840 4.340 0.027 0.000 0.228 205 L C 0.052 176.873 176.870 -0.082 0.000 1.123 205 L CA 0.037 54.801 54.840 -0.127 0.000 0.890 205 L CB 0.066 41.968 42.059 -0.262 0.000 1.103 205 L HN 0.268 nan 8.230 nan 0.000 0.468 206 I N 1.276 121.817 120.570 -0.048 0.000 2.328 206 I HA 0.115 4.301 4.170 0.027 0.000 0.287 206 I C 0.406 176.517 176.117 -0.010 0.000 1.012 206 I CA -0.376 60.909 61.300 -0.025 0.000 1.195 206 I CB 1.163 39.151 38.000 -0.019 0.000 1.350 206 I HN 0.184 nan 8.210 nan 0.000 0.464 207 E N 5.246 125.447 120.200 0.001 0.000 2.280 207 E HA 0.276 4.642 4.350 0.027 0.000 0.261 207 E C -0.968 175.646 176.600 0.023 0.000 1.088 207 E CA -0.961 55.445 56.400 0.011 0.000 0.915 207 E CB 0.973 30.683 29.700 0.016 0.000 1.141 207 E HN 0.323 nan 8.360 nan 0.000 0.433 208 D N 0.240 120.658 120.400 0.030 0.000 2.506 208 D HA 0.146 4.802 4.640 0.027 0.000 0.234 208 D C 1.062 177.406 176.300 0.073 0.000 1.143 208 D CA 1.819 55.850 54.000 0.052 0.000 0.871 208 D CB 0.743 41.584 40.800 0.069 0.000 1.190 208 D HN 0.840 nan 8.370 nan 0.000 0.459 209 G N 1.459 110.319 108.800 0.101 0.000 2.179 209 G HA2 -0.295 3.681 3.960 0.027 0.000 0.260 209 G HA3 -0.295 3.681 3.960 0.027 0.000 0.260 209 G C 0.480 175.423 174.900 0.072 0.000 0.977 209 G CA 0.386 45.546 45.100 0.100 0.000 0.641 209 G HN 0.533 nan 8.290 nan 0.000 0.533 210 S N 0.943 116.678 115.700 0.059 0.000 2.560 210 S HA 0.457 4.943 4.470 0.027 0.000 0.284 210 S C 0.658 175.296 174.600 0.063 0.000 1.327 210 S CA 0.676 58.907 58.200 0.051 0.000 1.055 210 S CB 1.024 64.246 63.200 0.037 0.000 0.868 210 S HN 0.444 nan 8.310 nan 0.000 0.506 211 T N 4.418 119.013 114.554 0.068 0.000 2.744 211 T HA 0.415 4.781 4.350 0.027 0.000 0.291 211 T C -0.054 174.699 174.700 0.088 0.000 0.957 211 T CA -0.411 61.742 62.100 0.089 0.000 1.002 211 T CB 0.050 68.976 68.868 0.097 0.000 0.919 211 T HN 0.331 nan 8.240 nan 0.000 0.468 212 L N 3.203 124.474 121.223 0.079 0.000 2.322 212 L HA 0.575 4.931 4.340 0.027 0.000 0.279 212 L C 0.253 177.135 176.870 0.021 0.000 1.036 212 L CA -0.908 53.958 54.840 0.043 0.000 0.807 212 L CB 1.334 43.404 42.059 0.019 0.000 1.226 212 L HN 0.420 nan 8.230 nan 0.000 0.433 213 Q N 4.147 123.914 119.800 -0.055 0.000 2.340 213 Q HA 0.658 5.014 4.340 0.027 0.000 0.268 213 Q C -1.852 174.032 176.000 -0.194 0.000 1.031 213 Q CA -0.646 55.016 55.803 -0.235 0.000 0.804 213 Q CB 2.191 30.530 28.738 -0.665 0.000 1.286 213 Q HN 0.536 nan 8.270 nan 0.000 0.448 214 L N 0.818 121.939 121.223 -0.171 0.000 2.720 214 L HA 0.895 5.251 4.340 0.027 0.000 0.261 214 L C 0.033 176.850 176.870 -0.088 0.000 1.046 214 L CA -0.717 54.061 54.840 -0.104 0.000 0.886 214 L CB 0.726 42.751 42.059 -0.057 0.000 1.493 214 L HN 0.552 nan 8.230 nan 0.000 0.407 215 G N -0.219 108.560 108.800 -0.035 0.000 3.134 215 G HA2 0.778 4.755 3.960 0.027 0.000 0.158 215 G HA3 0.778 4.755 3.960 0.027 0.000 0.158 215 G C -0.509 174.386 174.900 -0.008 0.000 1.334 215 G CA -0.129 44.967 45.100 -0.007 0.000 1.001 215 G HN 0.977 nan 8.290 nan 0.000 0.600 216 I N -3.072 117.515 120.570 0.028 0.000 2.910 216 I HA 0.917 5.103 4.170 0.027 0.000 0.310 216 I C 0.312 176.452 176.117 0.038 0.000 1.043 216 I CA -0.478 60.835 61.300 0.023 0.000 1.053 216 I CB 1.963 39.984 38.000 0.035 0.000 1.242 216 I HN 1.339 nan 8.210 nan 0.000 0.452 217 G N 1.763 110.578 108.800 0.024 0.000 2.408 217 G HA2 0.278 4.254 3.960 0.027 0.000 0.682 217 G HA3 0.278 4.254 3.960 0.027 0.000 0.682 217 G C 0.132 175.040 174.900 0.012 0.000 1.303 217 G CA -0.138 44.978 45.100 0.027 0.000 0.966 217 G HN 1.267 nan 8.290 nan 0.000 0.560 218 A N -0.601 122.226 122.820 0.012 0.000 1.933 218 A HA 0.161 4.498 4.320 0.027 0.000 0.218 218 A C 2.509 180.094 177.584 0.001 0.000 1.175 218 A CA 2.266 54.305 52.037 0.003 0.000 0.628 218 A CB -0.436 18.566 19.000 0.004 0.000 0.814 218 A HN 0.919 nan 8.150 nan 0.000 0.444 219 I N 0.325 120.901 120.570 0.010 0.000 2.113 219 I HA -0.146 4.040 4.170 0.027 0.000 0.238 219 I C -0.367 175.753 176.117 0.004 0.000 1.070 219 I CA 1.543 62.850 61.300 0.011 0.000 1.332 219 I CB -0.983 37.031 38.000 0.023 0.000 1.044 219 I HN 0.241 nan 8.210 nan 0.000 0.402 220 P HA -0.140 nan 4.420 nan 0.000 0.218 220 P C 0.795 178.084 177.300 -0.017 0.000 1.149 220 P CA 1.553 64.649 63.100 -0.007 0.000 0.817 220 P CB -0.118 31.577 31.700 -0.009 0.000 0.785 221 D N 0.101 120.491 120.400 -0.017 0.000 2.144 221 D HA -0.099 4.558 4.640 0.027 0.000 0.199 221 D C 2.151 178.435 176.300 -0.027 0.000 0.984 221 D CA 1.550 55.535 54.000 -0.026 0.000 0.834 221 D CB -0.757 40.029 40.800 -0.024 0.000 0.955 221 D HN 0.085 nan 8.370 nan 0.000 0.465 222 A N 0.476 123.283 122.820 -0.022 0.000 1.902 222 A HA -0.142 4.195 4.320 0.027 0.000 0.217 222 A C 2.516 180.083 177.584 -0.029 0.000 1.181 222 A CA 1.322 53.343 52.037 -0.026 0.000 0.623 222 A CB -0.777 18.208 19.000 -0.024 0.000 0.818 222 A HN 0.139 nan 8.150 nan 0.000 0.443 223 V N 0.276 120.176 119.914 -0.023 0.000 2.255 223 V HA -0.305 3.831 4.120 0.027 0.000 0.247 223 V C 2.586 178.663 176.094 -0.028 0.000 1.051 223 V CA 2.143 64.429 62.300 -0.023 0.000 1.018 223 V CB -0.948 30.865 31.823 -0.016 0.000 0.641 223 V HN 0.580 nan 8.190 nan 0.000 0.445 224 L N 1.042 122.248 121.223 -0.029 0.000 2.042 224 L HA -0.198 4.158 4.340 0.027 0.000 0.210 224 L C 2.720 179.568 176.870 -0.036 0.000 1.076 224 L CA 1.982 56.802 54.840 -0.033 0.000 0.749 224 L CB -0.850 41.187 42.059 -0.037 0.000 0.893 224 L HN 0.582 nan 8.230 nan 0.000 0.432 225 S N -1.079 114.599 115.700 -0.037 0.000 2.442 225 S HA -0.175 4.311 4.470 0.027 0.000 0.236 225 S C 1.694 176.270 174.600 -0.040 0.000 1.007 225 S CA 0.786 58.963 58.200 -0.039 0.000 0.965 225 S CB -0.160 63.017 63.200 -0.038 0.000 0.773 225 S HN 0.440 nan 8.310 nan 0.000 0.504 226 Q N -0.111 119.665 119.800 -0.040 0.000 2.220 226 Q HA 0.354 4.710 4.340 0.027 0.000 0.205 226 Q C 0.273 176.250 176.000 -0.039 0.000 0.865 226 Q CA 0.028 55.805 55.803 -0.043 0.000 0.960 226 Q CB 0.428 29.136 28.738 -0.050 0.000 1.097 226 Q HN 0.422 nan 8.270 nan 0.000 0.493 227 L N -0.107 121.094 121.223 -0.037 0.000 2.728 227 L HA 0.168 4.524 4.340 0.027 0.000 0.238 227 L C 1.469 178.316 176.870 -0.039 0.000 1.143 227 L CA 0.551 55.371 54.840 -0.034 0.000 0.937 227 L CB 0.198 42.240 42.059 -0.028 0.000 1.225 227 L HN -0.033 nan 8.230 nan 0.000 0.507 228 K N 0.252 120.627 120.400 -0.042 0.000 2.362 228 K HA -0.107 4.229 4.320 0.027 0.000 0.200 228 K C 1.063 177.633 176.600 -0.050 0.000 1.046 228 K CA 1.199 57.458 56.287 -0.047 0.000 0.952 228 K CB 0.069 32.543 32.500 -0.045 0.000 0.753 228 K HN 0.411 nan 8.250 nan 0.000 0.466 229 D N 0.117 120.490 120.400 -0.044 0.000 2.339 229 D HA -0.011 4.646 4.640 0.027 0.000 0.217 229 D C 0.221 176.492 176.300 -0.047 0.000 1.050 229 D CA 0.154 54.128 54.000 -0.043 0.000 0.856 229 D CB 0.253 41.032 40.800 -0.035 0.000 0.922 229 D HN -0.156 nan 8.370 nan 0.000 0.518 230 K N 0.538 120.908 120.400 -0.050 0.000 2.090 230 K HA 0.452 4.788 4.320 0.027 0.000 0.250 230 K C -0.033 176.515 176.600 -0.087 0.000 1.004 230 K CA -0.303 55.954 56.287 -0.049 0.000 0.919 230 K CB 1.351 33.832 32.500 -0.031 0.000 1.045 230 K HN -0.155 nan 8.250 nan 0.000 0.471 231 K N 1.027 121.368 120.400 -0.099 0.000 2.422 231 K HA 0.303 4.639 4.320 0.027 0.000 0.251 231 K C -1.090 175.418 176.600 -0.153 0.000 0.933 231 K CA -0.766 55.372 56.287 -0.249 0.000 0.798 231 K CB 1.786 34.090 32.500 -0.328 0.000 1.238 231 K HN 0.653 nan 8.250 nan 0.000 0.428 232 H N 0.137 119.216 119.070 0.014 0.000 2.820 232 H HA -0.184 4.388 4.556 0.027 0.000 0.295 232 H C -0.325 175.025 175.328 0.037 0.000 1.187 232 H CA 0.165 56.229 56.048 0.027 0.000 1.144 232 H CB -1.584 28.193 29.762 0.024 0.000 1.354 232 H HN 0.255 nan 8.280 nan 0.000 0.395 233 L N 0.552 121.833 121.223 0.097 0.000 2.467 233 L HA 0.448 4.804 4.340 0.027 0.000 0.270 233 L C 1.501 178.436 176.870 0.108 0.000 1.205 233 L CA 1.030 55.922 54.840 0.086 0.000 0.828 233 L CB 0.956 43.045 42.059 0.050 0.000 1.101 233 L HN 0.452 nan 8.230 nan 0.000 0.479 234 G N 2.529 111.390 108.800 0.102 0.000 2.685 234 G HA2 0.709 4.685 3.960 0.027 0.000 0.298 234 G HA3 0.709 4.685 3.960 0.027 0.000 0.298 234 G C -1.301 173.664 174.900 0.109 0.000 1.277 234 G CA -0.428 44.741 45.100 0.115 0.000 0.986 234 G HN 0.321 nan 8.290 nan 0.000 0.487 235 I N 0.624 121.266 120.570 0.122 0.000 2.447 235 I HA 0.326 4.512 4.170 0.027 0.000 0.287 235 I C -1.302 174.918 176.117 0.171 0.000 1.023 235 I CA -0.613 60.754 61.300 0.111 0.000 1.083 235 I CB 1.740 39.782 38.000 0.070 0.000 1.245 235 I HN 0.719 nan 8.210 nan 0.000 0.434 236 H N 4.056 123.181 119.070 0.093 0.000 3.177 236 H HA 0.556 5.129 4.556 0.027 0.000 0.314 236 H C -1.303 174.125 175.328 0.167 0.000 1.059 236 H CA 0.018 56.155 56.048 0.148 0.000 1.515 236 H CB 1.102 30.964 29.762 0.166 0.000 1.672 236 H HN 0.571 nan 8.280 nan 0.000 0.514 237 S N 2.839 118.528 115.700 -0.019 0.000 2.541 237 S HA 0.110 4.596 4.470 0.027 0.000 0.271 237 S C 0.881 175.470 174.600 -0.018 0.000 1.133 237 S CA -0.647 57.498 58.200 -0.091 0.000 0.876 237 S CB 1.763 64.889 63.200 -0.124 0.000 1.105 237 S HN 0.883 nan 8.310 nan 0.000 0.470 238 E N 2.024 122.227 120.200 0.005 0.000 2.058 238 E HA -0.129 4.237 4.350 0.027 0.000 0.194 238 E C 0.751 177.349 176.600 -0.004 0.000 0.997 238 E CA 1.502 58.028 56.400 0.210 0.000 0.801 238 E CB 0.032 29.974 29.700 0.403 0.000 0.746 238 E HN 0.703 nan 8.360 nan 0.000 0.450 239 M N -0.437 119.033 119.600 -0.217 0.000 2.631 239 M HA 0.489 4.986 4.480 0.027 0.000 0.288 239 M C -0.812 175.339 176.300 -0.247 0.000 1.260 239 M CA -1.064 53.963 55.300 -0.455 0.000 0.842 239 M CB 2.289 34.300 32.600 -0.981 0.000 1.743 239 M HN -0.056 nan 8.290 nan 0.000 0.461 240 I N -0.307 120.138 120.570 -0.209 0.000 2.797 240 I HA 0.898 5.084 4.170 0.027 0.000 0.307 240 I C -0.381 175.657 176.117 -0.133 0.000 1.033 240 I CA -0.640 60.580 61.300 -0.133 0.000 1.071 240 I CB 2.197 40.152 38.000 -0.075 0.000 1.255 240 I HN 0.948 nan 8.210 nan 0.000 0.445 241 S N 1.001 116.634 115.700 -0.112 0.000 2.726 241 S HA 0.417 4.903 4.470 0.027 0.000 0.308 241 S C 0.153 174.677 174.600 -0.127 0.000 1.115 241 S CA -0.484 57.652 58.200 -0.107 0.000 0.965 241 S CB 1.617 64.766 63.200 -0.084 0.000 1.145 241 S HN 0.720 nan 8.310 nan 0.000 0.532 242 D N 1.149 121.470 120.400 -0.132 0.000 2.158 242 D HA 0.008 4.664 4.640 0.027 0.000 0.197 242 D C 2.073 178.289 176.300 -0.140 0.000 0.995 242 D CA 1.971 55.882 54.000 -0.149 0.000 0.846 242 D CB -0.731 39.992 40.800 -0.129 0.000 0.941 242 D HN 0.739 nan 8.370 nan 0.000 0.456 243 G N 0.233 108.970 108.800 -0.106 0.000 2.442 243 G HA2 -0.250 3.726 3.960 0.027 0.000 0.219 243 G HA3 -0.250 3.726 3.960 0.027 0.000 0.219 243 G C 1.757 176.600 174.900 -0.096 0.000 1.141 243 G CA 0.773 45.819 45.100 -0.089 0.000 0.763 243 G HN 0.248 nan 8.290 nan 0.000 0.554 244 V N 0.478 120.328 119.914 -0.107 0.000 2.358 244 V HA -0.167 3.970 4.120 0.027 0.000 0.246 244 V C 3.037 179.040 176.094 -0.151 0.000 1.047 244 V CA 1.436 63.678 62.300 -0.098 0.000 1.035 244 V CB -0.281 31.491 31.823 -0.084 0.000 0.658 244 V HN 0.263 nan 8.190 nan 0.000 0.452 245 V N 0.230 119.973 119.914 -0.284 0.000 2.287 245 V HA -0.293 3.844 4.120 0.027 0.000 0.248 245 V C 2.323 178.271 176.094 -0.243 0.000 1.053 245 V CA 2.262 64.259 62.300 -0.504 0.000 1.027 245 V CB -0.772 30.654 31.823 -0.663 0.000 0.646 245 V HN 0.556 nan 8.190 nan 0.000 0.447 246 D N -0.145 120.157 120.400 -0.164 0.000 2.116 246 D HA -0.181 4.475 4.640 0.027 0.000 0.193 246 D C 1.969 178.228 176.300 -0.069 0.000 0.998 246 D CA 1.310 55.250 54.000 -0.100 0.000 0.836 246 D CB -0.295 40.454 40.800 -0.084 0.000 0.951 246 D HN 0.317 nan 8.370 nan 0.000 0.449 247 L N -0.107 121.083 121.223 -0.055 0.000 2.156 247 L HA -0.126 4.231 4.340 0.027 0.000 0.208 247 L C 2.172 179.035 176.870 -0.011 0.000 1.095 247 L CA 1.194 56.013 54.840 -0.034 0.000 0.770 247 L CB -0.718 41.327 42.059 -0.023 0.000 0.914 247 L HN 0.050 nan 8.230 nan 0.000 0.439 248 Y N 1.211 121.450 120.300 -0.102 0.000 2.145 248 Y HA -0.267 4.299 4.550 0.027 0.000 0.286 248 Y C 2.389 178.267 175.900 -0.038 0.000 1.145 248 Y CA 2.217 60.282 58.100 -0.059 0.000 1.148 248 Y CB -0.243 38.173 38.460 -0.074 0.000 0.981 248 Y HN 0.529 nan 8.280 nan 0.000 0.507 249 E N -0.302 119.830 120.200 -0.114 0.000 2.427 249 E HA -0.007 4.360 4.350 0.027 0.000 0.196 249 E C 1.908 178.416 176.600 -0.153 0.000 1.028 249 E CA 0.672 56.973 56.400 -0.165 0.000 0.864 249 E CB -0.292 29.399 29.700 -0.015 0.000 0.813 249 E HN 0.458 nan 8.360 nan 0.000 0.514 250 A N 1.399 124.143 122.820 -0.127 0.000 2.167 250 A HA 0.251 4.587 4.320 0.027 0.000 0.214 250 A C 2.012 179.517 177.584 -0.131 0.000 1.151 250 A CA 0.834 52.806 52.037 -0.107 0.000 0.735 250 A CB -0.560 18.393 19.000 -0.079 0.000 0.802 250 A HN 0.518 nan 8.150 nan 0.000 0.467 251 G N -2.225 106.459 108.800 -0.193 0.000 2.176 251 G HA2 -0.277 3.699 3.960 0.027 0.000 0.253 251 G HA3 -0.277 3.699 3.960 0.027 0.000 0.253 251 G C 0.924 175.738 174.900 -0.144 0.000 0.979 251 G CA 0.563 45.549 45.100 -0.191 0.000 0.641 251 G HN 0.609 nan 8.290 nan 0.000 0.530 252 V N 0.568 120.415 119.914 -0.111 0.000 2.346 252 V HA 0.212 4.348 4.120 0.027 0.000 0.244 252 V C 1.686 177.759 176.094 -0.034 0.000 1.037 252 V CA 1.629 63.878 62.300 -0.084 0.000 1.029 252 V CB -0.103 31.683 31.823 -0.062 0.000 0.663 252 V HN 0.460 nan 8.190 nan 0.000 0.454 253 I N 2.176 122.758 120.570 0.020 0.000 2.312 253 I HA 0.208 4.394 4.170 0.027 0.000 0.291 253 I C 0.230 176.454 176.117 0.178 0.000 1.031 253 I CA 0.008 61.375 61.300 0.112 0.000 1.293 253 I CB 0.972 39.069 38.000 0.162 0.000 1.403 253 I HN 0.380 nan 8.210 nan 0.000 0.484 254 D N 2.981 123.486 120.400 0.175 0.000 2.525 254 D HA 0.036 4.693 4.640 0.027 0.000 0.231 254 D C 0.617 177.038 176.300 0.202 0.000 1.216 254 D CA -0.141 53.985 54.000 0.210 0.000 0.813 254 D CB 0.014 40.910 40.800 0.158 0.000 1.108 254 D HN 0.493 nan 8.370 nan 0.000 0.524 255 C N 1.160 120.565 119.300 0.175 0.000 4.331 255 C HA -0.173 4.304 4.460 0.027 0.000 0.293 255 C C 2.084 177.144 174.990 0.117 0.000 1.436 255 C CA 0.985 60.088 59.018 0.142 0.000 1.993 255 C CB -3.197 24.627 27.740 0.140 0.000 1.266 255 C HN 0.652 nan 8.230 nan 0.000 0.795 256 S N -1.135 114.634 115.700 0.115 0.000 2.528 256 S HA 0.017 4.503 4.470 0.027 0.000 0.219 256 S C 1.013 175.626 174.600 0.023 0.000 0.985 256 S CA 0.763 59.002 58.200 0.064 0.000 0.914 256 S CB -0.064 63.166 63.200 0.050 0.000 0.776 256 S HN 0.841 nan 8.310 nan 0.000 0.526 257 Q N 0.541 120.367 119.800 0.044 0.000 2.157 257 Q HA 0.299 4.655 4.340 0.027 0.000 0.229 257 Q C -0.660 175.365 176.000 0.042 0.000 0.827 257 Q CA -0.199 55.618 55.803 0.024 0.000 1.055 257 Q CB 0.646 29.397 28.738 0.021 0.000 1.157 257 Q HN 0.468 nan 8.270 nan 0.000 0.482 258 K N 0.702 121.136 120.400 0.056 0.000 2.258 258 K HA 0.096 4.432 4.320 0.027 0.000 0.264 258 K C 1.115 177.741 176.600 0.044 0.000 1.007 258 K CA 0.161 56.485 56.287 0.062 0.000 0.941 258 K CB 0.957 33.509 32.500 0.088 0.000 0.966 258 K HN 0.065 nan 8.250 nan 0.000 0.480 259 S N 1.601 117.323 115.700 0.036 0.000 2.439 259 S HA 0.025 4.511 4.470 0.027 0.000 0.224 259 S C 0.967 175.587 174.600 0.034 0.000 1.029 259 S CA -0.005 58.209 58.200 0.023 0.000 0.946 259 S CB -0.476 62.727 63.200 0.006 0.000 0.797 259 S HN 0.622 nan 8.310 nan 0.000 0.504 260 I N -1.973 118.628 120.570 0.053 0.000 2.934 260 I HA 0.533 4.719 4.170 0.027 0.000 0.306 260 I C -1.401 174.793 176.117 0.128 0.000 1.110 260 I CA -0.846 60.505 61.300 0.085 0.000 1.019 260 I CB 1.573 39.629 38.000 0.093 0.000 1.227 260 I HN -0.172 nan 8.210 nan 0.000 0.434 261 D N 1.909 122.390 120.400 0.134 0.000 2.697 261 D HA -0.162 4.494 4.640 0.027 0.000 0.235 261 D C -0.420 175.946 176.300 0.110 0.000 1.167 261 D CA 0.863 54.942 54.000 0.132 0.000 0.656 261 D CB -0.765 40.156 40.800 0.202 0.000 1.025 261 D HN 0.686 nan 8.370 nan 0.000 0.419 262 K N -0.241 120.208 120.400 0.082 0.000 2.436 262 K HA 0.290 4.626 4.320 0.027 0.000 0.275 262 K C 1.566 178.210 176.600 0.075 0.000 0.999 262 K CA 0.617 56.948 56.287 0.073 0.000 0.980 262 K CB 0.584 33.116 32.500 0.053 0.000 0.919 262 K HN 0.320 nan 8.250 nan 0.000 0.484 263 G N 1.873 110.724 108.800 0.084 0.000 2.184 263 G HA2 -0.318 3.658 3.960 0.027 0.000 0.264 263 G HA3 -0.318 3.658 3.960 0.027 0.000 0.264 263 G C -0.311 174.647 174.900 0.097 0.000 0.975 263 G CA 0.370 45.526 45.100 0.092 0.000 0.642 263 G HN 0.528 nan 8.290 nan 0.000 0.536 264 K N -0.360 120.097 120.400 0.095 0.000 2.371 264 K HA 0.619 4.955 4.320 0.027 0.000 0.251 264 K C 0.141 176.796 176.600 0.092 0.000 0.934 264 K CA -0.936 55.402 56.287 0.085 0.000 0.798 264 K CB 1.516 34.066 32.500 0.082 0.000 1.204 264 K HN 0.137 nan 8.250 nan 0.000 0.427 265 M N 2.430 122.070 119.600 0.066 0.000 2.156 265 M HA 0.193 4.689 4.480 0.027 0.000 0.345 265 M C -0.164 176.167 176.300 0.050 0.000 1.398 265 M CA -0.239 55.099 55.300 0.062 0.000 1.148 265 M CB 0.832 33.458 32.600 0.043 0.000 1.663 265 M HN 0.623 nan 8.290 nan 0.000 0.464 266 A N 6.581 129.435 122.820 0.057 0.000 2.252 266 A HA 0.789 5.125 4.320 0.027 0.000 0.309 266 A C -0.348 177.194 177.584 -0.069 0.000 1.285 266 A CA -0.647 51.405 52.037 0.024 0.000 0.900 266 A CB 0.135 19.192 19.000 0.094 0.000 1.157 266 A HN 0.946 nan 8.150 nan 0.000 0.536 267 I N -1.241 119.314 120.570 -0.025 0.000 3.174 267 I HA 0.673 4.859 4.170 0.027 0.000 0.313 267 I C 0.227 176.368 176.117 0.039 0.000 1.155 267 I CA -0.758 60.529 61.300 -0.022 0.000 0.977 267 I CB 2.051 40.030 38.000 -0.034 0.000 1.248 267 I HN 0.306 nan 8.210 nan 0.000 0.453 268 T N 0.637 115.250 114.554 0.098 0.000 2.969 268 T HA 0.402 4.768 4.350 0.027 0.000 0.250 268 T C -0.390 174.516 174.700 0.343 0.000 1.021 268 T CA 0.239 62.446 62.100 0.179 0.000 1.003 268 T CB 0.007 68.953 68.868 0.130 0.000 1.040 268 T HN 0.597 nan 8.240 nan 0.000 0.492 269 F N -0.090 119.938 119.950 0.131 0.000 2.741 269 F HA 0.737 5.280 4.527 0.027 0.000 0.313 269 F C -2.482 173.390 175.800 0.120 0.000 1.153 269 F CA -1.773 56.316 58.000 0.149 0.000 0.931 269 F CB 0.933 40.106 39.000 0.289 0.000 1.335 269 F HN -0.230 nan 8.300 nan 0.000 0.460 270 L N 2.837 124.128 121.223 0.113 0.000 2.381 270 L HA 0.738 5.094 4.340 0.027 0.000 0.268 270 L C -0.962 176.035 176.870 0.211 0.000 0.997 270 L CA -0.788 54.078 54.840 0.043 0.000 0.818 270 L CB 2.116 44.278 42.059 0.172 0.000 1.310 270 L HN 0.905 nan 8.230 nan 0.000 0.416 271 M N 2.527 122.212 119.600 0.141 0.000 2.274 271 M HA 0.655 5.151 4.480 0.027 0.000 0.272 271 M C -0.958 175.392 176.300 0.083 0.000 1.053 271 M CA -0.077 55.364 55.300 0.235 0.000 0.978 271 M CB 1.945 34.695 32.600 0.250 0.000 1.836 271 M HN 0.746 nan 8.290 nan 0.000 0.484 272 G N 1.584 110.394 108.800 0.016 0.000 2.485 272 G HA2 0.380 4.356 3.960 0.027 0.000 0.182 272 G HA3 0.380 4.356 3.960 0.027 0.000 0.182 272 G C -0.907 173.806 174.900 -0.313 0.000 1.172 272 G CA 0.142 45.139 45.100 -0.172 0.000 0.996 272 G HN 0.783 nan 8.290 nan 0.000 0.496 273 T N -1.423 112.900 114.554 -0.385 0.000 2.897 273 T HA 0.473 4.839 4.350 0.027 0.000 0.278 273 T C 1.297 175.632 174.700 -0.608 0.000 0.981 273 T CA 0.467 62.361 62.100 -0.344 0.000 0.973 273 T CB 1.945 70.705 68.868 -0.181 0.000 1.092 273 T HN 0.669 nan 8.240 nan 0.000 0.543 274 K N -0.083 120.139 120.400 -0.297 0.000 2.211 274 K HA -0.154 4.182 4.320 0.027 0.000 0.204 274 K C 2.439 178.960 176.600 -0.132 0.000 1.047 274 K CA 1.041 57.243 56.287 -0.142 0.000 0.935 274 K CB -0.162 32.364 32.500 0.043 0.000 0.728 274 K HN 0.640 nan 8.250 nan 0.000 0.452 275 R N 0.632 121.049 120.500 -0.138 0.000 2.103 275 R HA -0.188 4.168 4.340 0.027 0.000 0.242 275 R C 2.292 178.554 176.300 -0.064 0.000 1.142 275 R CA 1.611 57.666 56.100 -0.075 0.000 0.960 275 R CB -0.312 29.941 30.300 -0.078 0.000 0.858 275 R HN 0.261 nan 8.270 nan 0.000 0.439 276 L N 0.218 121.323 121.223 -0.197 0.000 2.027 276 L HA -0.162 4.194 4.340 0.027 0.000 0.206 276 L C 1.802 178.699 176.870 0.046 0.000 1.074 276 L CA 1.675 56.442 54.840 -0.122 0.000 0.745 276 L CB -0.659 41.246 42.059 -0.258 0.000 0.898 276 L HN 0.145 nan 8.230 nan 0.000 0.433 277 Y N 0.000 120.326 120.300 0.042 0.000 2.181 277 Y HA -0.191 4.375 4.550 0.027 0.000 0.288 277 Y C 2.503 178.411 175.900 0.013 0.000 1.146 277 Y CA 0.992 59.103 58.100 0.018 0.000 1.164 277 Y CB -1.315 37.148 38.460 0.004 0.000 0.982 277 Y HN 0.280 nan 8.280 nan 0.000 0.515 278 D N -0.622 119.874 120.400 0.159 0.000 2.117 278 D HA -0.177 4.479 4.640 0.027 0.000 0.198 278 D C 2.110 178.456 176.300 0.077 0.000 0.982 278 D CA 1.010 55.067 54.000 0.094 0.000 0.828 278 D CB -0.818 40.029 40.800 0.078 0.000 0.967 278 D HN 0.292 nan 8.370 nan 0.000 0.464 279 F N 1.910 121.842 119.950 -0.030 0.000 2.095 279 F HA -0.205 4.339 4.527 0.027 0.000 0.298 279 F C 2.195 177.942 175.800 -0.088 0.000 1.104 279 F CA 1.838 59.805 58.000 -0.056 0.000 1.232 279 F CB -0.307 38.652 39.000 -0.068 0.000 0.987 279 F HN -0.053 nan 8.300 nan 0.000 0.475 280 A N 0.766 123.541 122.820 -0.075 0.000 2.015 280 A HA 0.218 4.554 4.320 0.027 0.000 0.219 280 A C 1.579 178.980 177.584 -0.306 0.000 1.163 280 A CA 0.681 52.592 52.037 -0.211 0.000 0.646 280 A CB -1.616 17.384 19.000 -0.001 0.000 0.806 280 A HN 0.487 nan 8.150 nan 0.000 0.448 281 A N 0.615 123.311 122.820 -0.206 0.000 2.546 281 A HA 0.342 4.678 4.320 0.027 0.000 0.243 281 A C 0.527 177.919 177.584 -0.319 0.000 1.063 281 A CA 0.073 51.986 52.037 -0.207 0.000 0.757 281 A CB -0.409 18.536 19.000 -0.091 0.000 0.991 281 A HN 0.612 nan 8.150 nan 0.000 0.503 282 N N 0.891 119.334 118.700 -0.428 0.000 2.699 282 N HA -0.183 4.573 4.740 0.027 0.000 0.256 282 N C -0.582 174.635 175.510 -0.488 0.000 0.993 282 N CA 1.039 53.809 53.050 -0.467 0.000 0.759 282 N CB -0.813 37.626 38.487 -0.080 0.000 0.906 282 N HN 0.733 nan 8.380 nan 0.000 0.541 283 N N 0.247 118.467 118.700 -0.801 0.000 2.531 283 N HA 0.300 5.056 4.740 0.027 0.000 0.268 283 N C -1.969 173.383 175.510 -0.263 0.000 1.023 283 N CA -1.938 50.828 53.050 -0.474 0.000 0.896 283 N CB 1.580 39.686 38.487 -0.635 0.000 1.233 283 N HN -0.155 nan 8.380 nan 0.000 0.512 284 P HA -0.042 nan 4.420 nan 0.000 0.223 284 P C 0.587 177.938 177.300 0.086 0.000 1.144 284 P CA 1.006 64.253 63.100 0.244 0.000 0.783 284 P CB 0.521 32.318 31.700 0.162 0.000 0.771 285 K N -1.201 119.171 120.400 -0.047 0.000 2.459 285 K HA 0.104 4.440 4.320 0.027 0.000 0.193 285 K C 0.063 176.616 176.600 -0.079 0.000 1.030 285 K CA 0.295 56.543 56.287 -0.065 0.000 1.026 285 K CB 0.051 32.454 32.500 -0.162 0.000 0.809 285 K HN -0.013 nan 8.250 nan 0.000 0.504 286 V N 0.623 120.471 119.914 -0.109 0.000 2.588 286 V HA 0.395 4.532 4.120 0.027 0.000 0.304 286 V C -0.913 175.175 176.094 -0.010 0.000 1.042 286 V CA -1.001 61.249 62.300 -0.083 0.000 0.877 286 V CB 1.922 33.641 31.823 -0.173 0.000 0.996 286 V HN 0.035 nan 8.190 nan 0.000 0.425 287 E N 3.692 123.908 120.200 0.026 0.000 2.278 287 E HA 0.554 4.920 4.350 0.027 0.000 0.272 287 E C -1.746 174.876 176.600 0.036 0.000 0.890 287 E CA -0.646 55.790 56.400 0.061 0.000 0.770 287 E CB 1.911 31.658 29.700 0.079 0.000 1.212 287 E HN 0.622 nan 8.360 nan 0.000 0.415 288 L N 4.130 125.370 121.223 0.028 0.000 2.312 288 L HA 0.504 4.861 4.340 0.027 0.000 0.281 288 L C 0.053 176.936 176.870 0.021 0.000 1.070 288 L CA -0.196 54.657 54.840 0.022 0.000 0.805 288 L CB 0.898 42.959 42.059 0.002 0.000 1.174 288 L HN 0.395 nan 8.230 nan 0.000 0.434 289 K N 3.385 123.810 120.400 0.041 0.000 2.482 289 K HA 0.528 4.865 4.320 0.027 0.000 0.257 289 K C -2.643 174.001 176.600 0.074 0.000 0.969 289 K CA -1.932 54.375 56.287 0.034 0.000 0.842 289 K CB 2.368 34.886 32.500 0.031 0.000 1.359 289 K HN 0.154 nan 8.250 nan 0.000 0.441 290 P HA -0.015 nan 4.420 nan 0.000 0.270 290 P C 0.734 178.079 177.300 0.074 0.000 1.223 290 P CA -0.307 62.833 63.100 0.066 0.000 0.785 290 P CB 0.626 32.367 31.700 0.069 0.000 0.923 291 V N 1.446 121.344 119.914 -0.026 0.000 2.626 291 V HA -0.159 3.977 4.120 0.027 0.000 0.252 291 V C 1.251 177.338 176.094 -0.011 0.000 1.067 291 V CA 2.253 64.460 62.300 -0.154 0.000 1.081 291 V CB -1.095 30.362 31.823 -0.610 0.000 0.686 291 V HN 0.609 nan 8.190 nan 0.000 0.468 292 D N -1.982 118.468 120.400 0.083 0.000 2.363 292 D HA -0.140 4.516 4.640 0.027 0.000 0.226 292 D C 1.518 177.969 176.300 0.252 0.000 1.020 292 D CA 0.526 54.639 54.000 0.188 0.000 0.892 292 D CB -0.159 40.750 40.800 0.181 0.000 0.900 292 D HN 0.614 nan 8.370 nan 0.000 0.531 293 Y N 0.617 120.965 120.300 0.080 0.000 2.333 293 Y HA 0.153 4.720 4.550 0.027 0.000 0.287 293 Y C 2.064 178.025 175.900 0.101 0.000 1.149 293 Y CA 0.262 58.404 58.100 0.070 0.000 1.193 293 Y CB -0.072 38.414 38.460 0.044 0.000 1.175 293 Y HN -0.253 nan 8.280 nan 0.000 0.518 294 I N 1.298 121.944 120.570 0.126 0.000 2.208 294 I HA -0.286 3.900 4.170 0.027 0.000 0.245 294 I C 0.898 177.017 176.117 0.003 0.000 1.097 294 I CA 1.633 62.958 61.300 0.041 0.000 1.363 294 I CB -1.288 36.743 38.000 0.052 0.000 1.051 294 I HN 0.360 nan 8.210 nan 0.000 0.413 295 N N -0.788 117.865 118.700 -0.078 0.000 2.270 295 N HA -0.029 4.727 4.740 0.027 0.000 0.198 295 N C 0.414 175.710 175.510 -0.356 0.000 1.117 295 N CA 0.090 52.976 53.050 -0.273 0.000 0.845 295 N CB -0.537 37.915 38.487 -0.059 0.000 0.980 295 N HN 0.371 nan 8.380 nan 0.000 0.486 296 H N 0.672 119.542 119.070 -0.333 0.000 2.899 296 H HA 0.088 4.661 4.556 0.027 0.000 0.303 296 H C -1.481 173.563 175.328 -0.473 0.000 1.042 296 H CA -1.457 54.353 56.048 -0.397 0.000 1.479 296 H CB 1.210 30.829 29.762 -0.238 0.000 1.493 296 H HN 0.014 nan 8.280 nan 0.000 0.534 297 P HA -0.179 nan 4.420 nan 0.000 0.216 297 P C 1.172 178.387 177.300 -0.142 0.000 1.150 297 P CA 1.433 64.321 63.100 -0.353 0.000 0.843 297 P CB 0.307 31.758 31.700 -0.415 0.000 0.787 298 S N -1.157 114.603 115.700 0.100 0.000 2.423 298 S HA -0.080 4.406 4.470 0.027 0.000 0.231 298 S C 1.911 176.428 174.600 -0.137 0.000 1.014 298 S CA 0.958 59.154 58.200 -0.007 0.000 0.965 298 S CB -0.939 62.249 63.200 -0.020 0.000 0.785 298 S HN -0.001 nan 8.310 nan 0.000 0.495 299 V N 1.147 120.943 119.914 -0.197 0.000 2.346 299 V HA -0.062 4.074 4.120 0.027 0.000 0.244 299 V C 2.286 178.162 176.094 -0.364 0.000 1.037 299 V CA 1.070 63.169 62.300 -0.334 0.000 1.029 299 V CB -0.642 30.852 31.823 -0.547 0.000 0.663 299 V HN 0.325 nan 8.190 nan 0.000 0.454 300 V N 0.875 120.571 119.914 -0.365 0.000 2.380 300 V HA -0.296 3.840 4.120 0.027 0.000 0.251 300 V C 2.717 178.673 176.094 -0.229 0.000 1.063 300 V CA 2.005 64.087 62.300 -0.363 0.000 1.055 300 V CB -1.287 30.315 31.823 -0.369 0.000 0.657 300 V HN 0.559 nan 8.190 nan 0.000 0.455 301 A N -0.727 121.985 122.820 -0.181 0.000 2.076 301 A HA -0.264 4.073 4.320 0.027 0.000 0.220 301 A C 2.130 179.651 177.584 -0.106 0.000 1.160 301 A CA 1.700 53.667 52.037 -0.118 0.000 0.653 301 A CB -0.408 18.534 19.000 -0.097 0.000 0.801 301 A HN 0.678 nan 8.150 nan 0.000 0.455 302 Q N -1.232 118.486 119.800 -0.137 0.000 2.432 302 Q HA 0.053 4.410 4.340 0.027 0.000 0.205 302 Q C 0.164 176.104 176.000 -0.101 0.000 0.945 302 Q CA -0.172 55.567 55.803 -0.107 0.000 0.924 302 Q CB -0.123 28.552 28.738 -0.104 0.000 1.016 302 Q HN 0.656 nan 8.270 nan 0.000 0.503 303 C N 1.216 120.433 119.300 -0.140 0.000 2.644 303 C HA 0.199 4.675 4.460 0.027 0.000 0.417 303 C C 1.034 176.002 174.990 -0.037 0.000 1.304 303 C CA -0.630 58.325 59.018 -0.106 0.000 2.035 303 C CB 0.524 28.175 27.740 -0.148 0.000 2.673 303 C HN 0.259 nan 8.230 nan 0.000 0.602 304 S N 2.008 117.703 115.700 -0.007 0.000 2.499 304 S HA 0.231 4.717 4.470 0.027 0.000 0.275 304 S C 0.194 174.809 174.600 0.025 0.000 1.257 304 S CA -0.244 57.962 58.200 0.010 0.000 1.050 304 S CB -0.142 63.069 63.200 0.018 0.000 0.937 304 S HN 0.798 nan 8.310 nan 0.000 0.490 305 K N 1.922 122.337 120.400 0.025 0.000 3.278 305 K HA -0.214 4.122 4.320 0.027 0.000 0.270 305 K C -0.280 176.347 176.600 0.044 0.000 0.955 305 K CA 0.314 56.621 56.287 0.035 0.000 0.723 305 K CB -1.465 31.056 32.500 0.036 0.000 1.382 305 K HN 0.660 nan 8.250 nan 0.000 0.461 306 M N 1.066 120.695 119.600 0.047 0.000 2.238 306 M HA 0.088 4.585 4.480 0.027 0.000 0.350 306 M C -0.583 175.763 176.300 0.077 0.000 1.321 306 M CA 0.310 55.651 55.300 0.069 0.000 1.097 306 M CB 0.947 33.589 32.600 0.071 0.000 1.713 306 M HN 0.079 nan 8.290 nan 0.000 0.455 307 V N 5.769 125.729 119.914 0.076 0.000 2.443 307 V HA 0.415 4.551 4.120 0.027 0.000 0.293 307 V C -1.015 175.116 176.094 0.061 0.000 1.021 307 V CA -0.865 61.472 62.300 0.063 0.000 0.848 307 V CB 1.215 33.055 31.823 0.029 0.000 0.998 307 V HN 0.980 nan 8.190 nan 0.000 0.424 308 C N 6.289 125.639 119.300 0.083 0.000 2.303 308 C HA 0.658 5.134 4.460 0.027 0.000 0.326 308 C C -0.066 174.952 174.990 0.045 0.000 1.285 308 C CA -0.857 58.194 59.018 0.055 0.000 1.675 308 C CB 0.367 28.199 27.740 0.153 0.000 2.289 308 C HN 0.618 nan 8.230 nan 0.000 0.512 309 I N 4.499 125.069 120.570 0.001 0.000 2.382 309 I HA 0.446 4.632 4.170 0.027 0.000 0.286 309 I C -0.508 175.626 176.117 0.028 0.000 1.002 309 I CA 0.155 61.468 61.300 0.021 0.000 1.135 309 I CB 0.918 38.920 38.000 0.004 0.000 1.288 309 I HN 0.721 nan 8.210 nan 0.000 0.448 310 N N 3.664 122.404 118.700 0.066 0.000 2.357 310 N HA 0.712 5.468 4.740 0.027 0.000 0.284 310 N C -0.960 174.605 175.510 0.092 0.000 1.236 310 N CA -0.508 52.595 53.050 0.088 0.000 0.774 310 N CB 3.044 41.605 38.487 0.124 0.000 1.534 310 N HN 0.645 nan 8.380 nan 0.000 0.478 311 A N 0.078 122.957 122.820 0.099 0.000 2.320 311 A HA 0.791 5.127 4.320 0.027 0.000 0.334 311 A C 0.191 177.830 177.584 0.090 0.000 1.147 311 A CA -0.497 51.591 52.037 0.085 0.000 0.820 311 A CB 0.482 19.526 19.000 0.073 0.000 1.218 311 A HN 0.862 nan 8.150 nan 0.000 0.482 312 C N -0.497 118.845 119.300 0.071 0.000 3.119 312 C HA 0.807 5.283 4.460 0.027 0.000 0.359 312 C C 1.001 176.007 174.990 0.027 0.000 1.486 312 C CA -0.637 58.417 59.018 0.060 0.000 1.556 312 C CB -0.011 27.770 27.740 0.068 0.000 2.063 312 C HN 0.778 nan 8.230 nan 0.000 0.454 313 L N 0.412 121.641 121.223 0.009 0.000 2.467 313 L HA 0.292 4.648 4.340 0.027 0.000 0.213 313 L C 0.684 177.542 176.870 -0.020 0.000 1.053 313 L CA 0.556 55.380 54.840 -0.028 0.000 0.847 313 L CB -0.195 41.825 42.059 -0.065 0.000 1.075 313 L HN 0.942 nan 8.230 nan 0.000 0.479 314 Q N -0.876 118.924 119.800 0.001 0.000 2.522 314 Q HA 0.613 4.970 4.340 0.027 0.000 0.285 314 Q C -1.598 174.419 176.000 0.028 0.000 0.982 314 Q CA -0.795 55.010 55.803 0.004 0.000 0.805 314 Q CB 2.760 31.490 28.738 -0.015 0.000 1.457 314 Q HN -0.189 nan 8.270 nan 0.000 0.394 315 V N 1.971 121.907 119.914 0.036 0.000 2.623 315 V HA 0.348 4.485 4.120 0.027 0.000 0.304 315 V C -0.887 175.246 176.094 0.064 0.000 1.054 315 V CA -0.633 61.705 62.300 0.063 0.000 0.882 315 V CB 1.683 33.557 31.823 0.085 0.000 1.002 315 V HN 0.971 nan 8.190 nan 0.000 0.424 316 D N 2.975 123.412 120.400 0.061 0.000 2.432 316 D HA 0.261 4.917 4.640 0.027 0.000 0.258 316 D C 1.013 177.426 176.300 0.190 0.000 1.146 316 D CA -0.683 53.331 54.000 0.025 0.000 1.015 316 D CB 0.705 41.486 40.800 -0.033 0.000 1.107 316 D HN 0.368 nan 8.370 nan 0.000 0.529 317 F N -1.031 118.908 119.950 -0.020 0.000 2.307 317 F HA -0.134 4.407 4.527 0.022 0.000 0.301 317 F C 2.171 178.054 175.800 0.138 0.000 1.076 317 F CA 0.489 58.540 58.000 0.084 0.000 1.383 317 F CB -0.049 39.000 39.000 0.081 0.000 1.055 317 F HN 0.092 nan 8.300 nan 0.000 0.526 318 M N -0.440 119.325 119.600 0.274 0.000 2.561 318 M HA 0.134 4.630 4.480 0.027 0.000 0.238 318 M C 1.482 177.862 176.300 0.134 0.000 1.131 318 M CA 0.826 56.244 55.300 0.197 0.000 1.046 318 M CB -0.033 32.658 32.600 0.150 0.000 1.532 318 M HN 0.249 nan 8.290 nan 0.000 0.497 319 G N 1.267 110.148 108.800 0.135 0.000 2.136 319 G HA2 -0.227 3.749 3.960 0.027 0.000 0.242 319 G HA3 -0.227 3.749 3.960 0.027 0.000 0.242 319 G C -0.164 174.788 174.900 0.086 0.000 0.989 319 G CA -0.213 44.947 45.100 0.099 0.000 0.682 319 G HN 0.516 nan 8.290 nan 0.000 0.522 320 Q N -0.511 119.342 119.800 0.088 0.000 2.313 320 Q HA 0.527 4.883 4.340 0.027 0.000 0.266 320 Q C 0.305 176.350 176.000 0.075 0.000 0.989 320 Q CA 0.314 56.164 55.803 0.078 0.000 0.890 320 Q CB 1.100 29.882 28.738 0.073 0.000 1.200 320 Q HN 0.519 nan 8.270 nan 0.000 0.396 321 I N 2.655 123.272 120.570 0.077 0.000 2.389 321 I HA 0.259 4.445 4.170 0.027 0.000 0.288 321 I C -0.621 175.539 176.117 0.073 0.000 0.999 321 I CA -0.847 60.499 61.300 0.077 0.000 1.129 321 I CB 1.780 39.833 38.000 0.087 0.000 1.288 321 I HN 0.258 nan 8.210 nan 0.000 0.444 322 V N 5.522 125.470 119.914 0.058 0.000 2.370 322 V HA 0.292 4.429 4.120 0.027 0.000 0.283 322 V C 0.456 176.577 176.094 0.044 0.000 1.023 322 V CA 0.049 62.378 62.300 0.048 0.000 0.857 322 V CB 1.402 33.243 31.823 0.030 0.000 0.985 322 V HN 0.896 nan 8.190 nan 0.000 0.443 323 S N 1.677 117.410 115.700 0.055 0.000 2.649 323 S HA 0.075 4.561 4.470 0.027 0.000 0.246 323 S C 0.923 175.548 174.600 0.042 0.000 1.057 323 S CA 0.143 58.379 58.200 0.061 0.000 1.051 323 S CB 0.268 63.531 63.200 0.105 0.000 1.018 323 S HN 0.981 nan 8.310 nan 0.000 0.569 324 D N 1.098 121.514 120.400 0.025 0.000 2.539 324 D HA 0.118 4.775 4.640 0.027 0.000 0.232 324 D C 0.045 176.344 176.300 -0.002 0.000 1.256 324 D CA 0.005 53.998 54.000 -0.012 0.000 0.810 324 D CB 0.399 41.166 40.800 -0.055 0.000 1.090 324 D HN 0.285 nan 8.370 nan 0.000 0.519 325 S N -0.228 115.493 115.700 0.036 0.000 2.556 325 S HA 0.668 5.154 4.470 0.027 0.000 0.271 325 S C -0.920 173.743 174.600 0.104 0.000 1.135 325 S CA -0.904 57.355 58.200 0.098 0.000 0.858 325 S CB 1.705 64.904 63.200 -0.002 0.000 1.114 325 S HN 0.132 nan 8.310 nan 0.000 0.468 326 I N 2.697 123.391 120.570 0.207 0.000 2.420 326 I HA 0.564 4.750 4.170 0.027 0.000 0.282 326 I C 1.180 177.361 176.117 0.106 0.000 1.019 326 I CA -0.077 61.289 61.300 0.109 0.000 1.130 326 I CB 0.671 38.723 38.000 0.087 0.000 1.262 326 I HN 1.232 nan 8.210 nan 0.000 0.454 327 G N 4.937 113.769 108.800 0.053 0.000 2.634 327 G HA2 -0.404 3.573 3.960 0.027 0.000 0.309 327 G HA3 -0.404 3.573 3.960 0.027 0.000 0.309 327 G C 0.932 175.838 174.900 0.010 0.000 1.265 327 G CA 0.828 45.949 45.100 0.036 0.000 0.998 327 G HN 0.688 nan 8.290 nan 0.000 0.551 328 T N -0.949 113.607 114.554 0.003 0.000 3.160 328 T HA 0.242 4.608 4.350 0.027 0.000 0.257 328 T C 0.996 175.671 174.700 -0.042 0.000 1.147 328 T CA 1.607 63.689 62.100 -0.029 0.000 1.064 328 T CB 0.039 68.894 68.868 -0.021 0.000 0.949 328 T HN 0.510 nan 8.240 nan 0.000 0.526 329 K N 2.272 122.666 120.400 -0.011 0.000 2.285 329 K HA 0.260 4.596 4.320 0.027 0.000 0.286 329 K C -0.192 176.334 176.600 -0.123 0.000 1.072 329 K CA -0.351 55.887 56.287 -0.081 0.000 0.913 329 K CB 1.108 33.596 32.500 -0.020 0.000 1.067 329 K HN 0.215 nan 8.250 nan 0.000 0.479 330 Q N 2.708 122.334 119.800 -0.291 0.000 2.286 330 Q HA 0.125 4.482 4.340 0.027 0.000 0.257 330 Q C -0.522 175.196 176.000 -0.471 0.000 0.941 330 Q CA 0.551 56.127 55.803 -0.377 0.000 0.912 330 Q CB 0.568 28.956 28.738 -0.583 0.000 1.192 330 Q HN 0.549 nan 8.270 nan 0.000 0.410 331 F N 0.603 120.391 119.950 -0.269 0.000 2.557 331 F HA 0.185 4.728 4.527 0.027 0.000 0.278 331 F C 1.348 177.019 175.800 -0.215 0.000 1.051 331 F CA 0.854 58.744 58.000 -0.182 0.000 1.357 331 F CB 0.579 39.511 39.000 -0.114 0.000 1.104 331 F HN 0.711 nan 8.300 nan 0.000 0.654 332 S N -1.420 114.169 115.700 -0.186 0.000 3.865 332 S HA 0.814 5.300 4.470 0.027 0.000 0.182 332 S C 0.217 174.270 174.600 -0.911 0.000 1.141 332 S CA 0.061 57.942 58.200 -0.533 0.000 1.257 332 S CB 0.995 63.967 63.200 -0.381 0.000 1.779 332 S HN 0.272 nan 8.310 nan 0.000 0.816 333 G N -0.278 107.911 108.800 -1.018 0.000 2.451 333 G HA2 0.473 4.449 3.960 0.027 0.000 0.292 333 G HA3 0.473 4.449 3.960 0.027 0.000 0.292 333 G C 0.136 175.050 174.900 0.023 0.000 1.427 333 G CA 0.018 44.897 45.100 -0.368 0.000 0.792 333 G HN 1.055 nan 8.290 nan 0.000 0.498 334 V N 0.806 120.873 119.914 0.255 0.000 2.490 334 V HA 0.251 4.387 4.120 0.027 0.000 0.250 334 V C 2.317 178.708 176.094 0.494 0.000 1.061 334 V CA 3.188 65.693 62.300 0.341 0.000 1.064 334 V CB -0.961 31.068 31.823 0.343 0.000 0.670 334 V HN 2.659 nan 8.190 nan 0.000 0.461 335 G N 0.087 109.261 108.800 0.623 0.000 2.672 335 G HA2 -0.356 3.620 3.960 0.027 0.000 0.324 335 G HA3 -0.356 3.620 3.960 0.027 0.000 0.324 335 G C 0.943 176.194 174.900 0.585 0.000 1.286 335 G CA 0.291 45.720 45.100 0.549 0.000 1.004 335 G HN 1.482 nan 8.290 nan 0.000 0.548 336 G N -0.208 108.957 108.800 0.609 0.000 3.337 336 G HA2 0.374 4.351 3.960 0.027 0.000 0.246 336 G HA3 0.374 4.351 3.960 0.027 0.000 0.246 336 G C 1.216 176.434 174.900 0.531 0.000 1.131 336 G CA 1.330 46.809 45.100 0.633 0.000 0.773 336 G HN 0.896 nan 8.290 nan 0.000 0.544 337 Q N 0.036 120.098 119.800 0.437 0.000 2.030 337 Q HA -0.139 4.217 4.340 0.027 0.000 0.204 337 Q C 2.295 178.470 176.000 0.292 0.000 0.986 337 Q CA 2.060 58.069 55.803 0.343 0.000 0.843 337 Q CB -0.142 28.772 28.738 0.293 0.000 0.904 337 Q HN 0.248 nan 8.270 nan 0.000 0.420 338 V N 1.561 121.633 119.914 0.264 0.000 2.548 338 V HA -0.215 3.921 4.120 0.027 0.000 0.249 338 V C 1.708 177.762 176.094 -0.067 0.000 1.055 338 V CA 1.801 64.167 62.300 0.109 0.000 1.065 338 V CB -0.681 31.242 31.823 0.166 0.000 0.681 338 V HN 0.421 nan 8.190 nan 0.000 0.462 339 D N 0.299 120.665 120.400 -0.058 0.000 2.106 339 D HA -0.204 4.452 4.640 0.027 0.000 0.191 339 D C 1.961 178.118 176.300 -0.238 0.000 0.997 339 D CA 1.742 55.610 54.000 -0.220 0.000 0.834 339 D CB -0.377 40.359 40.800 -0.106 0.000 0.956 339 D HN 0.472 nan 8.370 nan 0.000 0.448 340 F N 0.360 120.316 119.950 0.011 0.000 2.234 340 F HA -0.067 4.476 4.527 0.027 0.000 0.296 340 F C 2.492 178.302 175.800 0.016 0.000 1.089 340 F CA 0.252 58.269 58.000 0.028 0.000 1.343 340 F CB -0.455 38.596 39.000 0.085 0.000 1.040 340 F HN -0.193 nan 8.300 nan 0.000 0.498 341 V N 0.430 120.457 119.914 0.188 0.000 2.282 341 V HA -0.348 3.788 4.120 0.027 0.000 0.249 341 V C 2.424 178.537 176.094 0.032 0.000 1.057 341 V CA 2.057 64.424 62.300 0.112 0.000 1.032 341 V CB -0.578 31.305 31.823 0.101 0.000 0.645 341 V HN 0.255 nan 8.190 nan 0.000 0.447 342 R N -0.135 120.341 120.500 -0.041 0.000 2.073 342 R HA -0.096 4.260 4.340 0.027 0.000 0.234 342 R C 2.509 178.747 176.300 -0.102 0.000 1.134 342 R CA 1.466 57.508 56.100 -0.096 0.000 0.952 342 R CB -0.933 29.258 30.300 -0.182 0.000 0.850 342 R HN 0.600 nan 8.270 nan 0.000 0.433 343 G N 0.795 109.510 108.800 -0.141 0.000 2.440 343 G HA2 -0.298 3.679 3.960 0.027 0.000 0.218 343 G HA3 -0.298 3.679 3.960 0.027 0.000 0.218 343 G C 1.555 176.420 174.900 -0.059 0.000 1.154 343 G CA 0.890 45.903 45.100 -0.145 0.000 0.767 343 G HN 0.425 nan 8.290 nan 0.000 0.552 344 A N 0.657 123.482 122.820 0.008 0.000 1.902 344 A HA -0.027 4.309 4.320 0.027 0.000 0.217 344 A C 2.668 180.266 177.584 0.024 0.000 1.181 344 A CA 2.405 54.468 52.037 0.044 0.000 0.623 344 A CB -0.808 18.252 19.000 0.101 0.000 0.818 344 A HN 0.549 nan 8.150 nan 0.000 0.443 345 S N -0.785 114.921 115.700 0.010 0.000 2.402 345 S HA -0.108 4.379 4.470 0.027 0.000 0.229 345 S C 1.828 176.418 174.600 -0.017 0.000 1.021 345 S CA 1.634 59.832 58.200 -0.002 0.000 0.974 345 S CB -0.431 62.763 63.200 -0.011 0.000 0.800 345 S HN 0.514 nan 8.310 nan 0.000 0.484 346 M N 2.356 121.936 119.600 -0.034 0.000 2.618 346 M HA 0.135 4.631 4.480 0.027 0.000 0.240 346 M C 0.683 176.961 176.300 -0.037 0.000 1.123 346 M CA -0.038 55.237 55.300 -0.041 0.000 1.060 346 M CB -0.072 32.490 32.600 -0.063 0.000 1.535 346 M HN 0.396 nan 8.290 nan 0.000 0.507 347 S N 0.539 116.223 115.700 -0.027 0.000 2.626 347 S HA -0.001 4.485 4.470 0.027 0.000 0.303 347 S C 0.947 175.534 174.600 -0.021 0.000 1.256 347 S CA -0.183 58.002 58.200 -0.025 0.000 1.069 347 S CB 0.242 63.439 63.200 -0.005 0.000 0.807 347 S HN 0.387 nan 8.310 nan 0.000 0.500 348 I N 1.834 122.387 120.570 -0.028 0.000 2.394 348 I HA -0.151 4.035 4.170 0.027 0.000 0.251 348 I C 1.988 178.097 176.117 -0.013 0.000 1.136 348 I CA 1.419 62.705 61.300 -0.023 0.000 1.425 348 I CB -0.383 37.600 38.000 -0.029 0.000 1.079 348 I HN 0.801 nan 8.210 nan 0.000 0.425 349 D N 0.550 120.944 120.400 -0.009 0.000 2.347 349 D HA -0.030 4.626 4.640 0.027 0.000 0.215 349 D C 1.651 177.954 176.300 0.005 0.000 0.976 349 D CA 0.878 54.877 54.000 -0.001 0.000 0.884 349 D CB -0.356 40.445 40.800 0.002 0.000 0.915 349 D HN 0.312 nan 8.370 nan 0.000 0.526 350 G N 0.633 109.435 108.800 0.005 0.000 2.155 350 G HA2 -0.367 3.609 3.960 0.027 0.000 0.257 350 G HA3 -0.367 3.609 3.960 0.027 0.000 0.257 350 G C 0.869 175.784 174.900 0.024 0.000 0.983 350 G CA 0.593 45.700 45.100 0.011 0.000 0.676 350 G HN 0.492 nan 8.290 nan 0.000 0.528 351 K N 0.113 120.529 120.400 0.027 0.000 2.358 351 K HA 0.290 4.627 4.320 0.027 0.000 0.200 351 K C 1.558 178.191 176.600 0.054 0.000 1.030 351 K CA 0.177 56.488 56.287 0.040 0.000 1.097 351 K CB 0.834 33.353 32.500 0.032 0.000 0.862 351 K HN 0.372 nan 8.250 nan 0.000 0.534 352 G N 1.960 110.791 108.800 0.051 0.000 2.432 352 G HA2 0.062 4.038 3.960 0.027 0.000 0.239 352 G HA3 0.062 4.038 3.960 0.027 0.000 0.239 352 G C -0.615 174.349 174.900 0.108 0.000 1.291 352 G CA -0.034 45.106 45.100 0.067 0.000 0.863 352 G HN 0.078 nan 8.290 nan 0.000 0.560 353 K N 0.562 121.041 120.400 0.132 0.000 2.422 353 K HA 0.638 4.974 4.320 0.027 0.000 0.251 353 K C -0.655 176.062 176.600 0.196 0.000 0.933 353 K CA -0.714 55.703 56.287 0.217 0.000 0.798 353 K CB 2.683 35.299 32.500 0.192 0.000 1.238 353 K HN 0.563 nan 8.250 nan 0.000 0.428 354 A N 3.513 126.479 122.820 0.244 0.000 2.304 354 A HA 0.617 4.953 4.320 0.027 0.000 0.314 354 A C -0.672 177.063 177.584 0.251 0.000 1.187 354 A CA -0.716 51.443 52.037 0.202 0.000 0.810 354 A CB 0.205 19.301 19.000 0.160 0.000 1.183 354 A HN 0.710 nan 8.150 nan 0.000 0.487 355 I N 3.682 124.359 120.570 0.178 0.000 2.354 355 I HA 0.353 4.539 4.170 0.027 0.000 0.292 355 I C -0.667 175.529 176.117 0.132 0.000 0.989 355 I CA -0.429 60.968 61.300 0.163 0.000 1.188 355 I CB 1.458 39.504 38.000 0.076 0.000 1.342 355 I HN 0.425 nan 8.210 nan 0.000 0.457 356 I N 5.716 126.369 120.570 0.138 0.000 2.389 356 I HA 0.573 4.760 4.170 0.027 0.000 0.288 356 I C 0.132 176.309 176.117 0.101 0.000 0.999 356 I CA -0.273 61.096 61.300 0.114 0.000 1.129 356 I CB 1.510 39.579 38.000 0.115 0.000 1.288 356 I HN 0.586 nan 8.210 nan 0.000 0.444 357 A N 8.326 131.196 122.820 0.084 0.000 2.380 357 A HA 1.034 5.370 4.320 0.027 0.000 0.315 357 A C -0.513 177.109 177.584 0.063 0.000 1.101 357 A CA -0.571 51.510 52.037 0.073 0.000 0.771 357 A CB 2.227 21.265 19.000 0.064 0.000 1.287 357 A HN 0.793 nan 8.150 nan 0.000 0.436 358 M N -0.046 119.589 119.600 0.059 0.000 2.562 358 M HA 0.558 5.054 4.480 0.027 0.000 0.281 358 M C -3.181 173.148 176.300 0.048 0.000 1.195 358 M CA -1.688 53.641 55.300 0.047 0.000 0.888 358 M CB 1.566 34.192 32.600 0.043 0.000 1.731 358 M HN 0.231 nan 8.290 nan 0.000 0.493 359 P HA 0.130 nan 4.420 nan 0.000 0.269 359 P C 0.444 177.787 177.300 0.072 0.000 1.209 359 P CA -0.069 63.060 63.100 0.048 0.000 0.776 359 P CB 0.796 32.517 31.700 0.035 0.000 0.876 360 S N 1.124 116.902 115.700 0.130 0.000 2.453 360 S HA 0.053 4.539 4.470 0.027 0.000 0.231 360 S C 0.721 175.372 174.600 0.084 0.000 1.005 360 S CA 0.710 59.009 58.200 0.165 0.000 0.949 360 S CB -0.793 62.617 63.200 0.350 0.000 0.774 360 S HN 0.404 nan 8.310 nan 0.000 0.510 361 V N -2.858 117.105 119.914 0.082 0.000 3.078 361 V HA 0.963 5.099 4.120 0.027 0.000 0.311 361 V C -0.633 175.462 176.094 0.001 0.000 1.138 361 V CA -0.988 61.311 62.300 -0.001 0.000 1.007 361 V CB 1.259 33.103 31.823 0.034 0.000 1.045 361 V HN 0.426 nan 8.190 nan 0.000 0.432 362 A N 1.559 124.364 122.820 -0.025 0.000 2.401 362 A HA 0.816 5.152 4.320 0.027 0.000 0.310 362 A C -0.552 177.036 177.584 0.007 0.000 1.075 362 A CA -0.901 51.129 52.037 -0.011 0.000 0.746 362 A CB 1.804 20.785 19.000 -0.033 0.000 1.277 362 A HN 0.976 nan 8.150 nan 0.000 0.425 363 K N 1.921 122.328 120.400 0.012 0.000 2.262 363 K HA 0.267 4.603 4.320 0.027 0.000 0.282 363 K C -0.228 176.380 176.600 0.013 0.000 1.066 363 K CA -0.302 55.996 56.287 0.019 0.000 0.901 363 K CB 0.489 33.001 32.500 0.019 0.000 1.089 363 K HN 0.684 nan 8.250 nan 0.000 0.476 364 K N 2.610 123.021 120.400 0.019 0.000 2.219 364 K HA 0.022 4.358 4.320 0.027 0.000 0.258 364 K C 0.734 177.344 176.600 0.017 0.000 1.008 364 K CA 0.113 56.410 56.287 0.016 0.000 0.928 364 K CB 0.698 33.212 32.500 0.022 0.000 0.983 364 K HN 0.479 nan 8.250 nan 0.000 0.484 365 K N 1.027 121.437 120.400 0.017 0.000 2.283 365 K HA -0.131 4.205 4.320 0.027 0.000 0.202 365 K C 1.094 177.704 176.600 0.017 0.000 1.048 365 K CA 1.370 57.668 56.287 0.017 0.000 0.948 365 K CB 0.042 32.554 32.500 0.020 0.000 0.742 365 K HN 0.569 nan 8.250 nan 0.000 0.458 366 D N -0.600 119.810 120.400 0.018 0.000 2.363 366 D HA -0.036 4.620 4.640 0.027 0.000 0.226 366 D C 1.142 177.451 176.300 0.015 0.000 1.020 366 D CA 0.969 54.979 54.000 0.016 0.000 0.892 366 D CB 0.174 40.984 40.800 0.017 0.000 0.900 366 D HN 0.270 nan 8.370 nan 0.000 0.531 367 G N 0.175 108.985 108.800 0.016 0.000 2.217 367 G HA2 -0.295 3.681 3.960 0.027 0.000 0.246 367 G HA3 -0.295 3.681 3.960 0.027 0.000 0.246 367 G C 0.445 175.356 174.900 0.018 0.000 0.990 367 G CA 0.444 45.553 45.100 0.015 0.000 0.627 367 G HN 0.833 nan 8.290 nan 0.000 0.522 368 S N -0.167 115.547 115.700 0.024 0.000 2.603 368 S HA 0.761 5.248 4.470 0.027 0.000 0.268 368 S C 0.140 174.773 174.600 0.055 0.000 1.317 368 S CA 0.012 58.232 58.200 0.034 0.000 1.012 368 S CB 1.761 64.984 63.200 0.040 0.000 0.926 368 S HN 0.475 nan 8.310 nan 0.000 0.539 369 M N 1.612 121.267 119.600 0.091 0.000 2.423 369 M HA 0.615 5.111 4.480 0.027 0.000 0.335 369 M C -0.673 175.796 176.300 0.282 0.000 1.177 369 M CA -0.946 54.450 55.300 0.160 0.000 1.038 369 M CB 1.140 33.846 32.600 0.177 0.000 1.641 369 M HN 0.772 nan 8.290 nan 0.000 0.455 370 I N -0.837 119.810 120.570 0.129 0.000 2.608 370 I HA 0.651 4.838 4.170 0.027 0.000 0.295 370 I C -0.496 175.366 176.117 -0.426 0.000 1.049 370 I CA -0.806 60.466 61.300 -0.047 0.000 1.063 370 I CB 2.187 40.161 38.000 -0.044 0.000 1.248 370 I HN 0.524 nan 8.210 nan 0.000 0.424 371 S N 3.164 118.313 115.700 -0.918 0.000 2.548 371 S HA 0.310 4.796 4.470 0.027 0.000 0.277 371 S C 0.722 175.119 174.600 -0.340 0.000 1.315 371 S CA -0.412 57.278 58.200 -0.850 0.000 1.050 371 S CB 0.773 63.372 63.200 -1.002 0.000 0.918 371 S HN 0.783 nan 8.310 nan 0.000 0.497 372 K N 3.251 123.532 120.400 -0.199 0.000 2.379 372 K HA 0.241 4.577 4.320 0.027 0.000 0.194 372 K C -0.043 176.530 176.600 -0.046 0.000 1.031 372 K CA 0.230 56.462 56.287 -0.093 0.000 1.037 372 K CB 0.179 32.651 32.500 -0.047 0.000 0.824 372 K HN 0.523 nan 8.250 nan 0.000 0.516 373 I N 2.956 123.503 120.570 -0.039 0.000 2.337 373 I HA 0.099 4.285 4.170 0.027 0.000 0.291 373 I C 0.097 176.207 176.117 -0.011 0.000 1.046 373 I CA -0.431 60.893 61.300 0.039 0.000 1.324 373 I CB 0.541 38.611 38.000 0.117 0.000 1.409 373 I HN -0.208 nan 8.210 nan 0.000 0.494 374 V N 5.505 125.382 119.914 -0.062 0.000 2.962 374 V HA 0.532 4.668 4.120 0.027 0.000 0.313 374 V C -2.426 173.264 176.094 -0.673 0.000 1.099 374 V CA -1.720 60.436 62.300 -0.241 0.000 0.971 374 V CB 1.928 33.659 31.823 -0.154 0.000 1.028 374 V HN 0.315 nan 8.190 nan 0.000 0.430 375 P HA 0.125 nan 4.420 nan 0.000 0.216 375 P C -0.281 176.201 177.300 -1.362 0.000 1.153 375 P CA 1.226 63.198 63.100 -1.880 0.000 0.844 375 P CB 0.027 30.903 31.700 -1.373 0.000 0.787 376 F N -1.221 118.531 119.950 -0.331 0.000 2.576 376 F HA 0.359 4.900 4.527 0.022 0.000 0.313 376 F C 0.773 176.508 175.800 -0.109 0.000 1.078 376 F CA -1.864 56.033 58.000 -0.171 0.000 0.921 376 F CB 1.074 39.998 39.000 -0.128 0.000 1.232 376 F HN -0.274 nan 8.300 nan 0.000 0.459 377 I N -0.872 119.772 120.570 0.123 0.000 2.993 377 I HA 0.214 4.401 4.170 0.027 0.000 0.286 377 I C -0.107 176.057 176.117 0.078 0.000 1.215 377 I CA -0.410 60.930 61.300 0.068 0.000 1.393 377 I CB 0.339 38.372 38.000 0.055 0.000 1.371 377 I HN 0.401 nan 8.210 nan 0.000 0.602 378 D N 2.370 122.800 120.400 0.050 0.000 2.449 378 D HA -0.029 4.627 4.640 0.027 0.000 0.236 378 D C -0.042 176.303 176.300 0.075 0.000 1.149 378 D CA 0.456 54.493 54.000 0.062 0.000 0.878 378 D CB 0.198 41.025 40.800 0.045 0.000 1.198 378 D HN 0.658 nan 8.370 nan 0.000 0.446 379 H N 0.316 119.387 119.070 0.000 0.000 3.157 379 H HA 0.232 4.804 4.556 0.027 0.000 0.299 379 H C 1.481 176.807 175.328 -0.002 0.000 0.961 379 H CA 1.337 57.379 56.048 -0.010 0.000 1.428 379 H CB 0.015 29.765 29.762 -0.020 0.000 1.459 379 H HN 0.579 nan 8.280 nan 0.000 0.566 380 G N 2.542 111.051 108.800 -0.485 0.000 2.184 380 G HA2 -0.271 3.706 3.960 0.027 0.000 0.264 380 G HA3 -0.271 3.706 3.960 0.027 0.000 0.264 380 G C 0.519 175.333 174.900 -0.144 0.000 0.975 380 G CA 0.288 45.170 45.100 -0.364 0.000 0.642 380 G HN 1.034 nan 8.290 nan 0.000 0.536 381 A N 0.035 122.808 122.820 -0.079 0.000 2.483 381 A HA 0.726 5.062 4.320 0.027 0.000 0.238 381 A C 0.914 178.484 177.584 -0.023 0.000 1.070 381 A CA 1.056 53.076 52.037 -0.030 0.000 0.770 381 A CB 0.452 19.452 19.000 -0.001 0.000 1.008 381 A HN 2.091 nan 8.150 nan 0.000 0.497 382 A N 1.973 124.787 122.820 -0.009 0.000 2.301 382 A HA 0.533 4.869 4.320 0.027 0.000 0.298 382 A C 0.029 177.631 177.584 0.029 0.000 1.185 382 A CA -0.436 51.606 52.037 0.008 0.000 0.830 382 A CB 0.191 19.200 19.000 0.014 0.000 1.112 382 A HN 1.007 nan 8.150 nan 0.000 0.508 383 V N 3.904 123.840 119.914 0.038 0.000 2.479 383 V HA 0.082 4.218 4.120 0.027 0.000 0.281 383 V C 1.258 177.399 176.094 0.079 0.000 1.031 383 V CA 0.796 63.130 62.300 0.057 0.000 1.038 383 V CB 0.554 32.413 31.823 0.059 0.000 0.981 383 V HN 1.098 nan 8.190 nan 0.000 0.478 384 T N 2.859 117.470 114.554 0.095 0.000 2.904 384 T HA 0.003 4.369 4.350 0.027 0.000 0.243 384 T C 0.812 175.611 174.700 0.165 0.000 1.024 384 T CA 0.705 62.886 62.100 0.134 0.000 1.158 384 T CB 0.127 69.076 68.868 0.135 0.000 0.867 384 T HN 0.634 nan 8.240 nan 0.000 0.429 385 T N 3.625 118.263 114.554 0.140 0.000 2.770 385 T HA 0.466 4.832 4.350 0.027 0.000 0.297 385 T C 0.213 174.977 174.700 0.108 0.000 0.997 385 T CA -0.597 61.584 62.100 0.135 0.000 0.949 385 T CB 0.930 69.874 68.868 0.128 0.000 0.941 385 T HN 0.417 nan 8.240 nan 0.000 0.457 386 S N 3.429 119.193 115.700 0.107 0.000 2.589 386 S HA 0.097 4.583 4.470 0.027 0.000 0.265 386 S C 1.729 176.372 174.600 0.071 0.000 1.342 386 S CA -0.661 57.591 58.200 0.086 0.000 1.005 386 S CB 0.665 63.916 63.200 0.085 0.000 0.909 386 S HN 0.853 nan 8.310 nan 0.000 0.555 387 R N 1.729 122.267 120.500 0.065 0.000 2.127 387 R HA -0.137 4.220 4.340 0.027 0.000 0.238 387 R C 1.218 177.543 176.300 0.042 0.000 1.134 387 R CA 1.767 57.901 56.100 0.057 0.000 0.975 387 R CB -0.820 29.518 30.300 0.062 0.000 0.865 387 R HN 0.657 nan 8.270 nan 0.000 0.447 388 N N 0.742 119.466 118.700 0.040 0.000 2.396 388 N HA -0.090 4.666 4.740 0.027 0.000 0.180 388 N C 0.664 176.187 175.510 0.022 0.000 1.028 388 N CA 1.103 54.169 53.050 0.027 0.000 0.893 388 N CB -0.054 38.449 38.487 0.027 0.000 0.967 388 N HN 0.390 nan 8.380 nan 0.000 0.440 389 D N 1.034 121.455 120.400 0.036 0.000 2.289 389 D HA 0.056 4.712 4.640 0.027 0.000 0.207 389 D C 0.598 176.917 176.300 0.031 0.000 0.966 389 D CA 0.069 54.090 54.000 0.034 0.000 0.868 389 D CB 0.239 41.073 40.800 0.056 0.000 0.943 389 D HN 0.102 nan 8.370 nan 0.000 0.514 390 A N 1.136 123.975 122.820 0.032 0.000 2.540 390 A HA 0.062 4.398 4.320 0.027 0.000 0.239 390 A C 0.553 178.130 177.584 -0.012 0.000 1.061 390 A CA 0.326 52.381 52.037 0.029 0.000 0.758 390 A CB 0.651 19.672 19.000 0.035 0.000 0.991 390 A HN -0.013 nan 8.150 nan 0.000 0.502 391 D N 0.053 120.446 120.400 -0.013 0.000 3.505 391 D HA 0.250 4.906 4.640 0.027 0.000 0.197 391 D C -0.692 175.511 176.300 -0.162 0.000 1.138 391 D CA 0.082 54.014 54.000 -0.112 0.000 1.372 391 D CB -0.149 40.634 40.800 -0.028 0.000 0.945 391 D HN 0.480 nan 8.370 nan 0.000 0.175 392 Y N 0.185 120.510 120.300 0.041 0.000 2.304 392 Y HA 0.458 5.024 4.550 0.027 0.000 0.328 392 Y C 0.044 175.971 175.900 0.044 0.000 1.123 392 Y CA -0.499 57.624 58.100 0.038 0.000 1.218 392 Y CB 1.538 40.020 38.460 0.037 0.000 1.207 392 Y HN -0.164 nan 8.280 nan 0.000 0.495 393 V N 4.504 124.533 119.914 0.193 0.000 2.495 393 V HA 0.519 4.655 4.120 0.027 0.000 0.298 393 V C -0.685 175.482 176.094 0.122 0.000 1.031 393 V CA -0.853 61.529 62.300 0.137 0.000 0.871 393 V CB 1.671 33.556 31.823 0.104 0.000 0.988 393 V HN 0.492 nan 8.190 nan 0.000 0.432 394 V N 4.004 123.977 119.914 0.099 0.000 2.588 394 V HA 0.751 4.887 4.120 0.027 0.000 0.304 394 V C 0.182 176.318 176.094 0.069 0.000 1.042 394 V CA -0.278 62.063 62.300 0.068 0.000 0.877 394 V CB 2.266 34.131 31.823 0.071 0.000 0.996 394 V HN 1.051 nan 8.190 nan 0.000 0.425 395 T N -0.225 114.364 114.554 0.058 0.000 2.773 395 T HA 0.390 4.756 4.350 0.027 0.000 0.278 395 T C 0.916 175.655 174.700 0.066 0.000 1.011 395 T CA -0.110 62.035 62.100 0.076 0.000 1.014 395 T CB 1.733 70.678 68.868 0.128 0.000 1.293 395 T HN 0.678 nan 8.240 nan 0.000 0.554 396 E N 0.079 120.267 120.200 -0.021 0.000 2.333 396 E HA -0.175 4.191 4.350 0.027 0.000 0.198 396 E C 0.652 177.129 176.600 -0.204 0.000 1.007 396 E CA 1.382 57.699 56.400 -0.139 0.000 0.845 396 E CB -0.502 29.000 29.700 -0.329 0.000 0.766 396 E HN 0.808 nan 8.360 nan 0.000 0.507 397 Y N 0.586 120.942 120.300 0.093 0.000 2.462 397 Y HA 0.384 4.951 4.550 0.029 0.000 0.261 397 Y C 1.461 177.281 175.900 -0.134 0.000 1.146 397 Y CA 0.425 58.548 58.100 0.038 0.000 1.283 397 Y CB 1.073 39.540 38.460 0.011 0.000 1.090 397 Y HN 0.274 nan 8.280 nan 0.000 0.526 398 G N -0.256 108.353 108.800 -0.318 0.000 2.320 398 G HA2 0.123 4.099 3.960 0.027 0.000 0.274 398 G HA3 0.123 4.099 3.960 0.027 0.000 0.274 398 G C -1.719 172.972 174.900 -0.349 0.000 1.324 398 G CA -1.066 43.616 45.100 -0.696 0.000 0.957 398 G HN -0.079 nan 8.290 nan 0.000 0.481 399 I N 1.259 121.710 120.570 -0.199 0.000 2.404 399 I HA 0.654 4.840 4.170 0.027 0.000 0.293 399 I C 0.492 176.641 176.117 0.053 0.000 0.992 399 I CA -0.729 60.557 61.300 -0.024 0.000 1.149 399 I CB 1.976 39.985 38.000 0.014 0.000 1.315 399 I HN 0.884 nan 8.210 nan 0.000 0.446 400 A N 5.557 128.436 122.820 0.098 0.000 2.318 400 A HA 0.591 4.927 4.320 0.027 0.000 0.317 400 A C -0.579 177.062 177.584 0.095 0.000 1.159 400 A CA -0.602 51.486 52.037 0.085 0.000 0.799 400 A CB 0.591 19.632 19.000 0.068 0.000 1.194 400 A HN 0.734 nan 8.150 nan 0.000 0.479 401 E N 2.932 123.153 120.200 0.036 0.000 2.200 401 E HA 0.258 4.624 4.350 0.027 0.000 0.283 401 E C 0.198 176.735 176.600 -0.105 0.000 1.015 401 E CA -0.545 55.795 56.400 -0.100 0.000 0.819 401 E CB 1.067 30.701 29.700 -0.111 0.000 1.081 401 E HN 0.654 nan 8.360 nan 0.000 0.397 402 M N 1.475 120.992 119.600 -0.140 0.000 2.545 402 M HA 0.059 4.555 4.480 0.027 0.000 0.264 402 M C 0.735 176.975 176.300 -0.100 0.000 1.155 402 M CA 0.369 55.619 55.300 -0.083 0.000 1.162 402 M CB -0.503 32.073 32.600 -0.040 0.000 1.330 402 M HN 0.209 nan 8.290 nan 0.000 0.479 403 K N 1.627 121.933 120.400 -0.156 0.000 2.412 403 K HA 0.277 4.614 4.320 0.027 0.000 0.284 403 K C 0.961 177.502 176.600 -0.100 0.000 1.046 403 K CA 1.148 57.359 56.287 -0.126 0.000 0.999 403 K CB -0.205 32.195 32.500 -0.167 0.000 0.941 403 K HN 0.486 nan 8.250 nan 0.000 0.474 404 G N 3.167 111.926 108.800 -0.068 0.000 2.155 404 G HA2 -0.250 3.727 3.960 0.027 0.000 0.257 404 G HA3 -0.250 3.727 3.960 0.027 0.000 0.257 404 G C -0.347 174.517 174.900 -0.060 0.000 0.983 404 G CA 0.360 45.426 45.100 -0.056 0.000 0.676 404 G HN 0.511 nan 8.290 nan 0.000 0.528 405 K N 1.042 121.403 120.400 -0.065 0.000 2.138 405 K HA 0.585 4.921 4.320 0.027 0.000 0.263 405 K C 0.863 177.423 176.600 -0.067 0.000 0.965 405 K CA 0.085 56.329 56.287 -0.072 0.000 0.868 405 K CB 1.685 34.138 32.500 -0.078 0.000 1.083 405 K HN 0.528 nan 8.250 nan 0.000 0.443 406 S N 1.802 117.450 115.700 -0.086 0.000 2.589 406 S HA 0.120 4.606 4.470 0.027 0.000 0.265 406 S C 1.706 176.241 174.600 -0.108 0.000 1.342 406 S CA -0.533 57.612 58.200 -0.093 0.000 1.005 406 S CB 0.334 63.461 63.200 -0.122 0.000 0.909 406 S HN 0.538 nan 8.310 nan 0.000 0.555 407 L N 0.843 122.010 121.223 -0.093 0.000 2.013 407 L HA -0.236 4.120 4.340 0.027 0.000 0.212 407 L C 3.053 179.710 176.870 -0.355 0.000 1.073 407 L CA 1.878 56.670 54.840 -0.080 0.000 0.753 407 L CB -0.877 41.237 42.059 0.093 0.000 0.890 407 L HN 0.786 nan 8.230 nan 0.000 0.432 408 Q N -0.368 119.070 119.800 -0.604 0.000 2.079 408 Q HA -0.198 4.158 4.340 0.027 0.000 0.200 408 Q C 1.854 177.678 176.000 -0.294 0.000 0.974 408 Q CA 1.495 56.849 55.803 -0.747 0.000 0.840 408 Q CB -0.083 28.308 28.738 -0.579 0.000 0.898 408 Q HN 0.490 nan 8.270 nan 0.000 0.430 409 D N 0.096 120.350 120.400 -0.243 0.000 2.183 409 D HA -0.080 4.576 4.640 0.027 0.000 0.203 409 D C 1.835 178.053 176.300 -0.136 0.000 0.969 409 D CA 0.806 54.686 54.000 -0.200 0.000 0.842 409 D CB -0.009 40.685 40.800 -0.177 0.000 0.957 409 D HN 0.159 nan 8.370 nan 0.000 0.484 410 R N 0.737 121.178 120.500 -0.099 0.000 2.070 410 R HA -0.038 4.318 4.340 0.027 0.000 0.233 410 R C 2.321 178.618 176.300 -0.006 0.000 1.137 410 R CA 1.353 57.434 56.100 -0.033 0.000 0.945 410 R CB -0.336 29.967 30.300 0.006 0.000 0.845 410 R HN 0.083 nan 8.270 nan 0.000 0.430 411 A N 1.340 124.149 122.820 -0.018 0.000 1.908 411 A HA -0.196 4.140 4.320 0.027 0.000 0.218 411 A C 2.130 179.682 177.584 -0.054 0.000 1.181 411 A CA 1.383 53.383 52.037 -0.062 0.000 0.627 411 A CB -0.430 18.519 19.000 -0.086 0.000 0.818 411 A HN 0.237 nan 8.150 nan 0.000 0.445 412 R N -0.627 119.816 120.500 -0.096 0.000 2.083 412 R HA -0.123 4.233 4.340 0.027 0.000 0.237 412 R C 2.492 178.783 176.300 -0.015 0.000 1.137 412 R CA 1.354 57.330 56.100 -0.207 0.000 0.951 412 R CB -0.488 29.474 30.300 -0.563 0.000 0.851 412 R HN 0.523 nan 8.270 nan 0.000 0.434 413 A N 0.997 123.796 122.820 -0.035 0.000 1.930 413 A HA -0.101 4.235 4.320 0.027 0.000 0.217 413 A C 2.172 179.790 177.584 0.057 0.000 1.175 413 A CA 1.079 53.124 52.037 0.013 0.000 0.627 413 A CB -0.433 18.566 19.000 -0.003 0.000 0.815 413 A HN 0.165 nan 8.150 nan 0.000 0.443 414 L N -0.618 120.647 121.223 0.069 0.000 2.056 414 L HA -0.136 4.220 4.340 0.027 0.000 0.207 414 L C 2.439 179.382 176.870 0.121 0.000 1.078 414 L CA 1.159 56.064 54.840 0.109 0.000 0.749 414 L CB -0.490 41.662 42.059 0.154 0.000 0.901 414 L HN 0.349 nan 8.230 nan 0.000 0.433 415 I N 0.114 120.754 120.570 0.117 0.000 2.264 415 I HA -0.290 3.896 4.170 0.027 0.000 0.248 415 I C 2.010 178.170 176.117 0.070 0.000 1.111 415 I CA 0.999 62.360 61.300 0.101 0.000 1.382 415 I CB -0.429 37.607 38.000 0.060 0.000 1.060 415 I HN 0.349 nan 8.210 nan 0.000 0.418 416 N N 1.168 119.934 118.700 0.109 0.000 2.364 416 N HA -0.128 4.628 4.740 0.027 0.000 0.183 416 N C 1.501 177.043 175.510 0.053 0.000 1.022 416 N CA 1.247 54.347 53.050 0.084 0.000 0.883 416 N CB -0.233 38.317 38.487 0.106 0.000 0.965 416 N HN 0.577 nan 8.380 nan 0.000 0.438 417 I N -3.370 117.246 120.570 0.076 0.000 3.941 417 I HA 0.472 4.658 4.170 0.027 0.000 0.335 417 I C 0.384 176.595 176.117 0.157 0.000 1.402 417 I CA -0.562 60.808 61.300 0.118 0.000 1.112 417 I CB 0.200 38.260 38.000 0.101 0.000 1.043 417 I HN -0.211 nan 8.210 nan 0.000 0.395 418 A N 1.093 123.963 122.820 0.084 0.000 2.287 418 A HA 0.262 4.598 4.320 0.027 0.000 0.273 418 A C -0.113 177.460 177.584 -0.019 0.000 1.091 418 A CA -0.345 51.754 52.037 0.103 0.000 0.817 418 A CB 0.035 19.101 19.000 0.111 0.000 1.069 418 A HN 0.503 nan 8.150 nan 0.000 0.492 419 H N 0.965 120.054 119.070 0.033 0.000 2.886 419 H HA 0.078 4.650 4.556 0.026 0.000 0.329 419 H C -1.673 173.606 175.328 -0.083 0.000 1.044 419 H CA -1.145 54.877 56.048 -0.044 0.000 1.456 419 H CB 0.990 30.930 29.762 0.298 0.000 1.464 419 H HN 0.243 nan 8.280 nan 0.000 0.573 420 P HA -0.183 nan 4.420 nan 0.000 0.218 420 P C 0.884 178.206 177.300 0.035 0.000 1.152 420 P CA 1.456 64.439 63.100 -0.195 0.000 0.857 420 P CB 0.328 31.850 31.700 -0.297 0.000 0.787 421 D N -2.148 118.415 120.400 0.270 0.000 2.265 421 D HA -0.115 4.541 4.640 0.027 0.000 0.208 421 D C 1.258 177.426 176.300 -0.221 0.000 0.977 421 D CA 1.055 55.053 54.000 -0.003 0.000 0.871 421 D CB -0.590 40.129 40.800 -0.135 0.000 0.925 421 D HN 0.298 nan 8.370 nan 0.000 0.485 422 F N 0.105 120.097 119.950 0.069 0.000 2.704 422 F HA 0.229 4.771 4.527 0.025 0.000 0.304 422 F C 2.003 177.807 175.800 0.007 0.000 1.094 422 F CA -0.194 57.828 58.000 0.036 0.000 1.275 422 F CB 0.382 39.416 39.000 0.057 0.000 1.073 422 F HN -0.239 nan 8.300 nan 0.000 0.586 423 K N 0.468 120.931 120.400 0.105 0.000 2.097 423 K HA -0.159 4.177 4.320 0.027 0.000 0.206 423 K C 1.345 177.906 176.600 -0.065 0.000 1.049 423 K CA 1.634 57.914 56.287 -0.011 0.000 0.933 423 K CB -0.139 32.302 32.500 -0.098 0.000 0.717 423 K HN 0.210 nan 8.250 nan 0.000 0.442 424 D N 0.704 121.073 120.400 -0.050 0.000 2.123 424 D HA -0.130 4.526 4.640 0.027 0.000 0.200 424 D C 1.734 178.036 176.300 0.004 0.000 0.976 424 D CA 1.102 55.068 54.000 -0.056 0.000 0.831 424 D CB 0.011 40.781 40.800 -0.051 0.000 0.974 424 D HN 0.291 nan 8.370 nan 0.000 0.469 425 E N 0.598 120.828 120.200 0.049 0.000 2.058 425 E HA -0.122 4.245 4.350 0.027 0.000 0.194 425 E C 2.401 179.094 176.600 0.154 0.000 0.997 425 E CA 0.554 57.015 56.400 0.102 0.000 0.801 425 E CB -0.068 29.714 29.700 0.136 0.000 0.746 425 E HN 0.226 nan 8.360 nan 0.000 0.450 426 L N 0.728 122.062 121.223 0.185 0.000 2.083 426 L HA -0.194 4.162 4.340 0.027 0.000 0.209 426 L C 2.284 179.321 176.870 0.279 0.000 1.083 426 L CA 1.210 56.229 54.840 0.297 0.000 0.752 426 L CB -0.271 41.971 42.059 0.305 0.000 0.899 426 L HN 0.036 nan 8.230 nan 0.000 0.433 427 K N 0.010 120.435 120.400 0.043 0.000 2.148 427 K HA -0.092 4.245 4.320 0.027 0.000 0.204 427 K C 2.243 178.953 176.600 0.183 0.000 1.050 427 K CA 1.160 57.431 56.287 -0.027 0.000 0.942 427 K CB -0.211 32.076 32.500 -0.355 0.000 0.724 427 K HN 0.271 nan 8.250 nan 0.000 0.446 428 A N 1.696 124.606 122.820 0.150 0.000 1.898 428 A HA -0.172 4.164 4.320 0.027 0.000 0.216 428 A C 1.907 179.626 177.584 0.226 0.000 1.181 428 A CA 1.346 53.483 52.037 0.166 0.000 0.620 428 A CB -0.207 18.860 19.000 0.112 0.000 0.819 428 A HN 0.144 nan 8.150 nan 0.000 0.442 429 E N -0.875 119.485 120.200 0.267 0.000 2.072 429 E HA -0.168 4.198 4.350 0.027 0.000 0.191 429 E C 1.747 178.593 176.600 0.411 0.000 0.985 429 E CA 0.982 57.551 56.400 0.281 0.000 0.801 429 E CB -0.525 29.311 29.700 0.226 0.000 0.750 429 E HN 0.715 nan 8.360 nan 0.000 0.452 430 F N 2.345 122.552 119.950 0.429 0.000 2.091 430 F HA -0.242 4.297 4.527 0.021 0.000 0.299 430 F C 2.164 178.158 175.800 0.323 0.000 1.103 430 F CA 1.851 60.086 58.000 0.391 0.000 1.228 430 F CB 0.098 39.262 39.000 0.273 0.000 0.984 430 F HN -0.005 nan 8.300 nan 0.000 0.477 431 E N 0.043 120.557 120.200 0.523 0.000 2.106 431 E HA -0.210 4.156 4.350 0.027 0.000 0.192 431 E C 2.106 178.814 176.600 0.180 0.000 0.984 431 E CA 1.348 57.966 56.400 0.364 0.000 0.806 431 E CB -0.148 29.733 29.700 0.302 0.000 0.750 431 E HN 0.495 nan 8.360 nan 0.000 0.458 432 K N 0.529 121.017 120.400 0.147 0.000 2.057 432 K HA -0.135 4.201 4.320 0.027 0.000 0.206 432 K C 2.262 178.868 176.600 0.009 0.000 1.050 432 K CA 0.980 57.318 56.287 0.084 0.000 0.935 432 K CB -0.079 32.481 32.500 0.100 0.000 0.715 432 K HN -0.114 nan 8.250 nan 0.000 0.439 433 R N 0.684 121.132 120.500 -0.088 0.000 2.073 433 R HA -0.038 4.319 4.340 0.027 0.000 0.229 433 R C 1.382 177.373 176.300 -0.515 0.000 1.120 433 R CA 1.566 57.457 56.100 -0.348 0.000 0.967 433 R CB -0.266 29.648 30.300 -0.644 0.000 0.862 433 R HN 0.151 nan 8.270 nan 0.000 0.436 434 F N -0.800 119.036 119.950 -0.190 0.000 2.704 434 F HA 0.269 4.811 4.527 0.025 0.000 0.304 434 F C 0.463 176.195 175.800 -0.114 0.000 1.094 434 F CA -0.064 57.786 58.000 -0.250 0.000 1.275 434 F CB 0.113 38.744 39.000 -0.615 0.000 1.073 434 F HN 0.060 nan 8.300 nan 0.000 0.586 435 N N 0.885 119.638 118.700 0.089 0.000 2.725 435 N HA -0.206 4.550 4.740 0.027 0.000 0.249 435 N C -0.830 174.752 175.510 0.120 0.000 1.103 435 N CA 0.688 53.795 53.050 0.094 0.000 0.707 435 N CB -0.791 37.735 38.487 0.065 0.000 1.043 435 N HN 0.348 nan 8.380 nan 0.000 0.553 436 A N -0.964 121.963 122.820 0.179 0.000 2.515 436 A HA 0.860 5.196 4.320 0.027 0.000 0.298 436 A C -0.048 177.739 177.584 0.338 0.000 1.059 436 A CA -0.168 51.993 52.037 0.207 0.000 0.698 436 A CB 1.215 20.318 19.000 0.173 0.000 1.289 436 A HN 0.721 nan 8.150 nan 0.000 0.404 437 A N 0.564 123.523 122.820 0.232 0.000 2.483 437 A HA 0.444 4.781 4.320 0.027 0.000 0.238 437 A C 0.681 178.377 177.584 0.186 0.000 1.070 437 A CA 0.179 52.346 52.037 0.216 0.000 0.770 437 A CB -0.303 18.769 19.000 0.121 0.000 1.008 437 A HN 1.684 nan 8.150 nan 0.000 0.497 438 F N 2.642 122.546 119.950 -0.076 0.000 2.102 438 F HA -0.057 4.484 4.527 0.024 0.000 0.298 438 F C 1.732 177.323 175.800 -0.348 0.000 1.105 438 F CA 1.998 59.680 58.000 -0.531 0.000 1.239 438 F CB -0.042 38.671 39.000 -0.478 0.000 0.991 438 F HN 0.466 nan 8.300 nan 0.000 0.474 439 S N 0.140 115.826 115.700 -0.022 0.000 2.481 439 S HA 0.422 4.908 4.470 0.027 0.000 0.276 439 S C 1.031 175.546 174.600 -0.142 0.000 1.247 439 S CA -0.075 58.119 58.200 -0.011 0.000 1.053 439 S CB 1.015 64.361 63.200 0.243 0.000 0.925 439 S HN 0.497 nan 8.310 nan 0.000 0.491 440 A N 6.794 129.381 122.820 -0.388 0.000 2.066 440 A HA 0.112 4.449 4.320 0.027 0.000 0.218 440 A C 0.880 178.257 177.584 -0.346 0.000 1.157 440 A CA 0.114 51.889 52.037 -0.438 0.000 0.670 440 A CB -0.168 18.437 19.000 -0.659 0.000 0.804 440 A HN 0.854 nan 8.150 nan 0.000 0.453 441 W N -0.464 120.767 121.300 -0.114 0.000 2.150 441 W HA 0.478 5.152 4.660 0.023 0.000 0.341 441 W C 0.356 176.792 176.519 -0.137 0.000 1.276 441 W CA 0.126 57.379 57.345 -0.153 0.000 1.238 441 W CB 0.590 29.994 29.460 -0.094 0.000 1.128 441 W HN 0.166 nan 8.180 nan 0.000 0.581 442 S N 1.866 117.568 115.700 0.004 0.000 2.609 442 S HA 0.202 4.688 4.470 0.027 0.000 0.250 442 S C -1.050 173.530 174.600 -0.035 0.000 1.112 442 S CA -0.567 57.654 58.200 0.035 0.000 1.102 442 S CB -0.131 63.093 63.200 0.040 0.000 1.124 442 S HN 0.388 nan 8.310 nan 0.000 0.460 443 H N 4.957 124.163 119.070 0.226 0.000 2.517 443 H HA 0.264 4.836 4.556 0.026 0.000 0.317 443 H C -1.671 173.747 175.328 0.150 0.000 1.080 443 H CA -1.602 54.560 56.048 0.191 0.000 1.301 443 H CB 1.517 31.415 29.762 0.226 0.000 1.425 443 H HN 0.442 nan 8.280 nan 0.000 0.471 444 P HA -0.239 nan 4.420 nan 0.000 0.218 444 P C 1.467 178.781 177.300 0.023 0.000 1.146 444 P CA 1.121 64.273 63.100 0.086 0.000 0.820 444 P CB 0.354 32.085 31.700 0.052 0.000 0.778 445 Q N -0.861 118.914 119.800 -0.042 0.000 2.248 445 Q HA -0.138 4.218 4.340 0.027 0.000 0.208 445 Q C -0.108 175.575 176.000 -0.529 0.000 0.984 445 Q CA 0.963 56.569 55.803 -0.328 0.000 0.875 445 Q CB -0.263 28.170 28.738 -0.508 0.000 0.910 445 Q HN 0.240 nan 8.270 nan 0.000 0.433 446 F N 1.061 121.052 119.950 0.068 0.000 2.308 446 F HA 0.339 4.883 4.527 0.028 0.000 0.370 446 F C 0.692 176.525 175.800 0.055 0.000 1.100 446 F CA -0.370 57.664 58.000 0.057 0.000 1.108 446 F CB 0.415 39.456 39.000 0.069 0.000 1.293 446 F HN -0.002 nan 8.300 nan 0.000 0.478 447 E N 0.000 120.288 120.200 0.146 0.000 2.725 447 E HA 0.000 4.366 4.350 0.027 0.000 0.291 447 E CA 0.000 56.457 56.400 0.095 0.000 0.976 447 E CB 0.000 29.739 29.700 0.065 0.000 0.812 447 E HN 0.000 nan 8.360 nan 0.000 0.440