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 2ik1_1_B DATA FIRST_RESID 1 DATA SEQUENCE TYTTRQIGAK NTLEYKVYIE KDGKPVSAFH DIPLYADKEN NIFNMVVEIP DATA SEQUENCE RWTNAKLEIT KEETLNPIIQ DTKKGKLRFV RNCFPHHGYI HNFGAFPQTW DATA SEQUENCE EDPNVSHPET KAVGDNDPID VLEIGETIAY TGQVKQVKAL GIMALLDEGE DATA SEQUENCE TDWKVIAIDI NDPLAPKLND IEDVEKYFPG LLRATNEWFR IYKIPDGKPE DATA SEQUENCE NQFAFSGEAK NKKYALDIIK ETHDSWKQLI AGKSSDSKGI DLTNVTLPDT DATA SEQUENCE PTYSKAASDA IPPASLKADA PIDKSIDKWF FIS 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.554 174.700 -0.243 0.000 1.109 1 T CA 0.000 61.977 62.100 -0.205 0.000 1.349 1 T CB 0.000 68.828 68.868 -0.066 0.000 0.612 2 Y N 2.233 122.560 120.300 0.045 0.000 2.320 2 Y HA 0.635 5.185 4.550 -0.000 0.000 0.334 2 Y C 1.340 177.287 175.900 0.079 0.000 1.055 2 Y CA -0.502 57.631 58.100 0.055 0.000 1.143 2 Y CB 1.382 39.870 38.460 0.047 0.000 1.193 2 Y HN 0.835 nan 8.280 nan 0.000 0.477 3 T N -2.005 112.699 114.554 0.250 0.000 2.742 3 T HA 0.794 5.144 4.350 -0.000 0.000 0.282 3 T C -0.298 174.515 174.700 0.190 0.000 1.025 3 T CA -0.980 61.235 62.100 0.192 0.000 1.020 3 T CB 1.611 70.550 68.868 0.119 0.000 1.317 3 T HN 0.513 nan 8.240 nan 0.000 0.538 4 T N -1.204 113.447 114.554 0.163 0.000 2.908 4 T HA 0.684 5.034 4.350 -0.000 0.000 0.290 4 T C -0.642 174.129 174.700 0.119 0.000 1.034 4 T CA -1.026 61.164 62.100 0.150 0.000 1.010 4 T CB 1.797 70.769 68.868 0.173 0.000 1.068 4 T HN 0.908 nan 8.240 nan 0.000 0.481 5 R N 1.735 122.314 120.500 0.133 0.000 2.388 5 R HA 0.376 4.716 4.340 -0.000 0.000 0.314 5 R C -0.748 175.636 176.300 0.140 0.000 0.959 5 R CA -0.535 55.636 56.100 0.119 0.000 0.851 5 R CB 1.228 31.587 30.300 0.098 0.000 1.168 5 R HN 0.837 nan 8.270 nan 0.000 0.472 6 Q N 5.351 125.215 119.800 0.107 0.000 2.271 6 Q HA 0.308 4.648 4.340 -0.000 0.000 0.258 6 Q C -0.771 175.297 176.000 0.112 0.000 0.936 6 Q CA -0.791 55.073 55.803 0.101 0.000 0.909 6 Q CB 1.119 29.941 28.738 0.140 0.000 1.253 6 Q HN 0.510 nan 8.270 nan 0.000 0.440 7 I N 4.102 124.738 120.570 0.109 0.000 2.321 7 I HA 0.486 4.656 4.170 -0.000 0.000 0.291 7 I C 0.958 177.168 176.117 0.155 0.000 0.998 7 I CA 0.553 61.924 61.300 0.118 0.000 1.227 7 I CB 0.052 38.129 38.000 0.128 0.000 1.368 7 I HN 0.934 nan 8.210 nan 0.000 0.466 8 G N 5.145 114.030 108.800 0.143 0.000 2.698 8 G HA2 0.041 4.001 3.960 -0.000 0.000 0.233 8 G HA3 0.041 4.001 3.960 -0.000 0.000 0.233 8 G C -0.318 174.695 174.900 0.188 0.000 1.352 8 G CA -0.237 44.955 45.100 0.152 0.000 0.879 8 G HN 1.050 nan 8.290 nan 0.000 0.567 9 A N -0.174 122.727 122.820 0.136 0.000 2.301 9 A HA 0.702 5.022 4.320 -0.000 0.000 0.312 9 A C 0.651 178.179 177.584 -0.093 0.000 1.182 9 A CA 0.575 52.643 52.037 0.052 0.000 0.826 9 A CB 0.816 19.828 19.000 0.019 0.000 1.134 9 A HN 1.078 nan 8.150 nan 0.000 0.501 10 K N 2.006 122.193 120.400 -0.355 0.000 2.527 10 K HA -0.050 4.269 4.320 -0.000 0.000 0.278 10 K C -0.158 176.178 176.600 -0.441 0.000 0.981 10 K CA 0.814 56.540 56.287 -0.936 0.000 1.009 10 K CB 0.001 32.137 32.500 -0.607 0.000 0.895 10 K HN 0.806 nan 8.250 nan 0.000 0.493 11 N N 0.674 119.126 118.700 -0.412 0.000 2.818 11 N HA -0.156 4.584 4.740 -0.000 0.000 0.250 11 N C -0.808 174.708 175.510 0.010 0.000 1.108 11 N CA 1.482 54.492 53.050 -0.067 0.000 0.745 11 N CB -1.856 36.669 38.487 0.063 0.000 1.104 11 N HN 0.844 nan 8.380 nan 0.000 0.557 12 T N -3.481 111.069 114.554 -0.006 0.000 2.907 12 T HA 0.688 5.038 4.350 -0.000 0.000 0.290 12 T C 1.388 176.141 174.700 0.088 0.000 1.066 12 T CA -0.963 61.171 62.100 0.056 0.000 1.012 12 T CB 1.567 70.471 68.868 0.060 0.000 1.184 12 T HN -0.034 nan 8.240 nan 0.000 0.522 13 L N 0.074 121.343 121.223 0.076 0.000 2.275 13 L HA 0.036 4.376 4.340 -0.000 0.000 0.215 13 L C 2.346 179.268 176.870 0.086 0.000 1.119 13 L CA 1.147 56.029 54.840 0.070 0.000 0.790 13 L CB -0.478 41.613 42.059 0.053 0.000 0.919 13 L HN 0.707 nan 8.230 nan 0.000 0.443 14 E N -1.101 119.160 120.200 0.101 0.000 2.358 14 E HA -0.121 4.229 4.350 -0.000 0.000 0.195 14 E C 0.133 176.820 176.600 0.145 0.000 1.010 14 E CA 0.057 56.520 56.400 0.104 0.000 0.856 14 E CB -0.118 29.639 29.700 0.095 0.000 0.795 14 E HN 0.239 nan 8.360 nan 0.000 0.504 15 Y N 2.342 122.654 120.300 0.020 0.000 2.721 15 Y HA -0.003 4.547 4.550 0.000 0.000 0.329 15 Y C -0.231 175.668 175.900 -0.001 0.000 1.211 15 Y CA 0.103 58.212 58.100 0.016 0.000 1.512 15 Y CB 0.137 38.601 38.460 0.007 0.000 1.249 15 Y HN -0.247 nan 8.280 nan 0.000 0.549 16 K N 4.575 124.777 120.400 -0.329 0.000 2.498 16 K HA 0.640 4.960 4.320 -0.000 0.000 0.254 16 K C -1.807 174.493 176.600 -0.500 0.000 0.933 16 K CA -1.089 54.941 56.287 -0.427 0.000 0.806 16 K CB 2.525 34.914 32.500 -0.185 0.000 1.301 16 K HN 0.326 nan 8.250 nan 0.000 0.432 17 V N 3.094 122.691 119.914 -0.528 0.000 2.443 17 V HA 0.346 4.466 4.120 -0.000 0.000 0.293 17 V C -1.314 174.615 176.094 -0.274 0.000 1.021 17 V CA -0.886 61.237 62.300 -0.295 0.000 0.848 17 V CB 0.691 32.364 31.823 -0.249 0.000 0.998 17 V HN 0.601 nan 8.190 nan 0.000 0.424 18 Y N 4.070 124.328 120.300 -0.070 0.000 2.334 18 Y HA 0.584 5.134 4.550 -0.000 0.000 0.328 18 Y C 0.493 176.391 175.900 -0.004 0.000 1.130 18 Y CA -0.695 57.386 58.100 -0.033 0.000 1.163 18 Y CB 1.356 39.809 38.460 -0.012 0.000 1.207 18 Y HN 0.449 nan 8.280 nan 0.000 0.471 19 I N 3.094 123.747 120.570 0.138 0.000 2.395 19 I HA 0.200 4.370 4.170 -0.000 0.000 0.289 19 I C -0.304 175.917 176.117 0.174 0.000 1.023 19 I CA -0.244 61.123 61.300 0.111 0.000 1.350 19 I CB 0.847 38.843 38.000 -0.007 0.000 1.409 19 I HN 0.589 nan 8.210 nan 0.000 0.507 20 E N 5.732 126.050 120.200 0.197 0.000 2.207 20 E HA 0.422 4.772 4.350 -0.000 0.000 0.270 20 E C -0.877 175.878 176.600 0.258 0.000 0.927 20 E CA -1.028 55.482 56.400 0.183 0.000 0.799 20 E CB 2.569 32.343 29.700 0.122 0.000 1.172 20 E HN 0.354 nan 8.360 nan 0.000 0.404 21 K N 2.342 122.855 120.400 0.188 0.000 2.323 21 K HA 0.124 4.444 4.320 -0.000 0.000 0.259 21 K C -1.032 175.580 176.600 0.019 0.000 0.947 21 K CA -0.427 55.899 56.287 0.065 0.000 0.819 21 K CB 0.766 33.296 32.500 0.049 0.000 1.109 21 K HN 0.456 nan 8.250 nan 0.000 0.429 22 D N 3.407 123.795 120.400 -0.019 0.000 2.772 22 D HA -0.196 4.444 4.640 -0.000 0.000 0.233 22 D C 0.605 176.910 176.300 0.009 0.000 1.143 22 D CA 1.508 55.502 54.000 -0.010 0.000 0.700 22 D CB -1.469 39.323 40.800 -0.013 0.000 1.076 22 D HN 1.101 nan 8.370 nan 0.000 0.430 23 G N -0.515 108.300 108.800 0.024 0.000 2.168 23 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.263 23 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.263 23 G C 0.163 175.075 174.900 0.021 0.000 0.977 23 G CA 0.863 45.978 45.100 0.025 0.000 0.659 23 G HN 0.512 nan 8.290 nan 0.000 0.533 24 K N 0.615 121.033 120.400 0.030 0.000 2.345 24 K HA 0.470 4.790 4.320 -0.000 0.000 0.255 24 K C -2.828 173.798 176.600 0.044 0.000 0.934 24 K CA -2.238 54.060 56.287 0.019 0.000 0.801 24 K CB 2.605 35.112 32.500 0.013 0.000 1.137 24 K HN -0.077 nan 8.250 nan 0.000 0.424 25 P HA -0.046 nan 4.420 nan 0.000 0.268 25 P C -0.661 176.696 177.300 0.094 0.000 1.204 25 P CA -0.382 62.754 63.100 0.060 0.000 0.768 25 P CB 0.648 32.322 31.700 -0.043 0.000 0.842 26 V N -0.004 119.996 119.914 0.144 0.000 3.113 26 V HA 0.629 4.749 4.120 -0.000 0.000 0.316 26 V C 0.001 176.186 176.094 0.152 0.000 1.125 26 V CA -1.105 61.284 62.300 0.149 0.000 1.026 26 V CB 1.815 33.743 31.823 0.176 0.000 1.080 26 V HN 0.435 nan 8.190 nan 0.000 0.444 27 S N 1.247 117.038 115.700 0.152 0.000 2.498 27 S HA 0.452 4.922 4.470 -0.000 0.000 0.281 27 S C 1.316 175.957 174.600 0.069 0.000 1.265 27 S CA 0.090 58.370 58.200 0.133 0.000 1.071 27 S CB 0.585 63.899 63.200 0.190 0.000 0.894 27 S HN 1.711 nan 8.310 nan 0.000 0.491 28 A N 5.647 128.478 122.820 0.019 0.000 2.121 28 A HA 0.071 4.391 4.320 -0.000 0.000 0.218 28 A C 1.550 179.113 177.584 -0.034 0.000 1.154 28 A CA 0.787 52.795 52.037 -0.048 0.000 0.679 28 A CB -0.503 18.441 19.000 -0.095 0.000 0.795 28 A HN 0.873 nan 8.150 nan 0.000 0.458 29 F N -0.225 119.570 119.950 -0.258 0.000 2.220 29 F HA 0.111 4.638 4.527 -0.000 0.000 0.290 29 F C 1.977 177.592 175.800 -0.307 0.000 1.080 29 F CA 1.450 59.220 58.000 -0.384 0.000 1.318 29 F CB -0.523 38.073 39.000 -0.673 0.000 1.063 29 F HN 0.438 nan 8.300 nan 0.000 0.498 30 H N -2.322 116.895 119.070 0.244 0.000 2.681 30 H HA 0.148 4.703 4.556 -0.000 0.000 0.268 30 H C 0.977 176.423 175.328 0.196 0.000 0.967 30 H CA 0.602 56.805 56.048 0.258 0.000 1.233 30 H CB 0.468 30.389 29.762 0.265 0.000 1.445 30 H HN 0.056 nan 8.280 nan 0.000 0.494 31 D N 0.483 121.015 120.400 0.220 0.000 2.367 31 D HA 0.112 4.752 4.640 -0.000 0.000 0.207 31 D C 0.139 176.516 176.300 0.128 0.000 1.034 31 D CA 0.287 54.404 54.000 0.194 0.000 0.861 31 D CB 0.879 41.797 40.800 0.196 0.000 0.943 31 D HN 0.301 nan 8.370 nan 0.000 0.515 32 I N 2.785 123.371 120.570 0.026 0.000 2.325 32 I HA 0.165 4.335 4.170 -0.000 0.000 0.291 32 I C -2.265 173.827 176.117 -0.041 0.000 1.019 32 I CA -1.995 59.280 61.300 -0.042 0.000 1.302 32 I CB 1.313 39.177 38.000 -0.226 0.000 1.401 32 I HN -0.369 nan 8.210 nan 0.000 0.485 33 P HA -0.035 nan 4.420 nan 0.000 0.268 33 P C 0.553 177.786 177.300 -0.112 0.000 1.204 33 P CA -0.305 62.788 63.100 -0.011 0.000 0.768 33 P CB 0.725 32.461 31.700 0.060 0.000 0.842 34 L N 4.221 125.308 121.223 -0.225 0.000 2.042 34 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 34 L C 0.206 176.800 176.870 -0.460 0.000 1.076 34 L CA 1.827 56.414 54.840 -0.421 0.000 0.749 34 L CB -1.014 40.611 42.059 -0.722 0.000 0.893 34 L HN 0.266 nan 8.230 nan 0.000 0.432 35 Y N -1.203 118.965 120.300 -0.220 0.000 2.330 35 Y HA 0.503 5.053 4.550 -0.000 0.000 0.336 35 Y C 1.124 176.920 175.900 -0.174 0.000 1.036 35 Y CA -0.218 57.711 58.100 -0.284 0.000 1.125 35 Y CB 1.243 39.512 38.460 -0.318 0.000 1.194 35 Y HN 0.037 nan 8.280 nan 0.000 0.469 36 A N 1.459 124.265 122.820 -0.024 0.000 1.975 36 A HA -0.022 4.298 4.320 -0.000 0.000 0.215 36 A C 0.243 177.812 177.584 -0.024 0.000 1.170 36 A CA 1.467 53.502 52.037 -0.005 0.000 0.656 36 A CB 0.057 19.052 19.000 -0.008 0.000 0.821 36 A HN 0.650 nan 8.150 nan 0.000 0.449 37 D N -1.621 118.742 120.400 -0.062 0.000 2.337 37 D HA 0.256 4.896 4.640 -0.000 0.000 0.238 37 D C 0.478 176.666 176.300 -0.187 0.000 1.331 37 D CA -0.387 53.550 54.000 -0.104 0.000 0.967 37 D CB 1.125 41.870 40.800 -0.092 0.000 1.382 37 D HN -0.042 nan 8.370 nan 0.000 0.549 38 K N 2.351 122.584 120.400 -0.279 0.000 2.032 38 K HA -0.174 4.145 4.320 -0.000 0.000 0.209 38 K C 1.814 178.139 176.600 -0.458 0.000 1.048 38 K CA 2.628 58.538 56.287 -0.628 0.000 0.927 38 K CB -0.295 31.800 32.500 -0.674 0.000 0.712 38 K HN 0.358 nan 8.250 nan 0.000 0.441 39 E N 0.783 120.814 120.200 -0.281 0.000 2.160 39 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 39 E C 1.354 177.853 176.600 -0.168 0.000 0.991 39 E CA 1.742 58.021 56.400 -0.201 0.000 0.810 39 E CB -0.688 nan 29.700 nan 0.000 0.742 39 E HN 0.515 nan 8.360 nan 0.000 0.466 40 N N 0.482 119.083 118.700 -0.166 0.000 2.214 40 N HA 0.009 4.749 4.740 -0.000 0.000 0.214 40 N C -0.405 175.012 175.510 -0.155 0.000 1.132 40 N CA 0.254 53.227 53.050 -0.128 0.000 0.856 40 N CB 0.703 39.132 38.487 -0.096 0.000 1.020 40 N HN 0.318 nan 8.380 nan 0.000 0.509 41 N N 1.044 119.601 118.700 -0.238 0.000 2.727 41 N HA -0.163 4.576 4.740 -0.000 0.000 0.249 41 N C -0.794 174.415 175.510 -0.502 0.000 1.048 41 N CA 0.687 53.523 53.050 -0.357 0.000 0.714 41 N CB -0.983 37.416 38.487 -0.148 0.000 0.959 41 N HN 0.271 nan 8.380 nan 0.000 0.544 42 I N 1.016 121.359 120.570 -0.378 0.000 2.325 42 I HA 0.301 4.470 4.170 -0.000 0.000 0.291 42 I C 0.835 176.703 176.117 -0.415 0.000 1.019 42 I CA -0.285 60.848 61.300 -0.278 0.000 1.302 42 I CB -0.282 37.644 38.000 -0.123 0.000 1.401 42 I HN -0.081 nan 8.210 nan 0.000 0.485 43 F N 4.467 124.309 119.950 -0.180 0.000 2.425 43 F HA 0.384 4.911 4.527 -0.000 0.000 0.331 43 F C 0.981 176.658 175.800 -0.206 0.000 1.085 43 F CA -0.736 57.026 58.000 -0.396 0.000 1.028 43 F CB 0.928 39.402 39.000 -0.877 0.000 1.177 43 F HN 0.362 nan 8.300 nan 0.000 0.487 44 N N 3.152 121.837 118.700 -0.025 0.000 2.458 44 N HA 0.220 4.960 4.740 -0.000 0.000 0.270 44 N C -0.783 174.791 175.510 0.106 0.000 1.102 44 N CA -0.100 52.959 53.050 0.015 0.000 0.967 44 N CB 1.399 39.864 38.487 -0.037 0.000 1.078 44 N HN 0.629 nan 8.380 nan 0.000 0.471 45 M N 2.614 122.271 119.600 0.095 0.000 2.227 45 M HA 0.295 4.775 4.480 -0.000 0.000 0.335 45 M C -1.274 174.964 176.300 -0.102 0.000 1.053 45 M CA -0.794 54.537 55.300 0.052 0.000 0.973 45 M CB 1.152 33.741 32.600 -0.018 0.000 1.623 45 M HN 0.024 nan 8.290 nan 0.000 0.434 46 V N 5.968 125.791 119.914 -0.151 0.000 2.385 46 V HA 0.225 4.345 4.120 -0.000 0.000 0.269 46 V C -0.076 175.887 176.094 -0.220 0.000 1.043 46 V CA -0.584 61.598 62.300 -0.197 0.000 0.906 46 V CB 1.027 32.734 31.823 -0.194 0.000 0.995 46 V HN 0.674 nan 8.190 nan 0.000 0.467 47 V N 5.562 125.340 119.914 -0.227 0.000 2.530 47 V HA 0.223 4.343 4.120 -0.000 0.000 0.282 47 V C 0.838 176.834 176.094 -0.164 0.000 1.048 47 V CA 0.046 62.215 62.300 -0.217 0.000 0.997 47 V CB 1.253 32.923 31.823 -0.254 0.000 0.987 47 V HN 0.989 nan 8.190 nan 0.000 0.477 48 E N 3.732 123.861 120.200 -0.118 0.000 2.228 48 E HA 0.351 4.701 4.350 -0.000 0.000 0.197 48 E C -0.181 176.378 176.600 -0.068 0.000 0.909 48 E CA 0.283 56.641 56.400 -0.069 0.000 0.911 48 E CB 0.674 30.366 29.700 -0.012 0.000 0.887 48 E HN 0.564 nan 8.360 nan 0.000 0.481 49 I N 2.657 123.170 120.570 -0.094 0.000 2.439 49 I HA 0.286 4.456 4.170 -0.000 0.000 0.283 49 I C -2.611 173.410 176.117 -0.160 0.000 1.023 49 I CA -2.611 58.567 61.300 -0.203 0.000 1.100 49 I CB 1.970 39.625 38.000 -0.575 0.000 1.238 49 I HN -0.202 nan 8.210 nan 0.000 0.445 50 P HA 0.093 nan 4.420 nan 0.000 0.269 50 P C -0.386 176.851 177.300 -0.106 0.000 1.215 50 P CA -0.446 62.609 63.100 -0.075 0.000 0.780 50 P CB 0.537 32.235 31.700 -0.003 0.000 0.898 51 R N 2.445 122.837 120.500 -0.181 0.000 2.585 51 R HA -0.074 4.266 4.340 -0.000 0.000 0.275 51 R C -0.041 176.157 176.300 -0.171 0.000 1.018 51 R CA 0.403 56.291 56.100 -0.353 0.000 1.072 51 R CB -0.249 29.616 30.300 -0.725 0.000 0.953 51 R HN 0.543 nan 8.270 nan 0.000 0.419 52 W N 0.648 121.885 121.300 -0.104 0.000 2.829 52 W HA -0.252 4.409 4.660 0.001 0.000 0.293 52 W C 0.066 176.380 176.519 -0.343 0.000 1.133 52 W CA 1.009 58.179 57.345 -0.292 0.000 0.572 52 W CB -2.804 26.498 29.460 -0.264 0.000 2.175 52 W HN 0.710 nan 8.180 nan 0.000 1.311 53 T N -2.530 112.060 114.554 0.059 0.000 2.937 53 T HA 0.613 4.963 4.350 -0.000 0.000 0.283 53 T C 0.991 175.822 174.700 0.218 0.000 1.012 53 T CA -0.095 62.058 62.100 0.089 0.000 0.997 53 T CB 2.257 71.169 68.868 0.074 0.000 1.136 53 T HN 0.005 nan 8.240 nan 0.000 0.551 54 N N -0.469 118.394 118.700 0.271 0.000 2.360 54 N HA 0.204 4.943 4.740 -0.000 0.000 0.211 54 N C 0.586 176.336 175.510 0.401 0.000 1.147 54 N CA -0.060 53.231 53.050 0.401 0.000 0.866 54 N CB 0.505 39.236 38.487 0.406 0.000 1.206 54 N HN 0.856 nan 8.380 nan 0.000 0.478 55 A N 1.771 124.766 122.820 0.293 0.000 2.520 55 A HA 0.079 4.399 4.320 -0.000 0.000 0.245 55 A C 0.477 178.016 177.584 -0.074 0.000 1.072 55 A CA 0.279 52.281 52.037 -0.058 0.000 0.761 55 A CB 0.106 19.063 19.000 -0.071 0.000 1.004 55 A HN 0.029 nan 8.150 nan 0.000 0.499 56 K N 3.605 123.923 120.400 -0.136 0.000 2.142 56 K HA 0.393 4.712 4.320 -0.000 0.000 0.250 56 K C -0.905 175.646 176.600 -0.082 0.000 1.148 56 K CA 0.259 56.513 56.287 -0.055 0.000 1.040 56 K CB -0.816 31.690 32.500 0.009 0.000 1.569 56 K HN 0.596 nan 8.250 nan 0.000 0.361 57 L N 2.903 124.074 121.223 -0.086 0.000 2.292 57 L HA 0.437 4.777 4.340 -0.000 0.000 0.284 57 L C 0.038 176.876 176.870 -0.053 0.000 1.065 57 L CA -0.342 54.469 54.840 -0.048 0.000 0.806 57 L CB 1.195 43.253 42.059 -0.003 0.000 1.175 57 L HN 0.485 nan 8.230 nan 0.000 0.431 58 E N 3.237 123.403 120.200 -0.057 0.000 2.308 58 E HA 0.388 4.738 4.350 -0.000 0.000 0.275 58 E C -0.988 175.551 176.600 -0.103 0.000 0.890 58 E CA -0.817 55.550 56.400 -0.056 0.000 0.754 58 E CB 2.821 32.501 29.700 -0.033 0.000 1.207 58 E HN 0.431 nan 8.360 nan 0.000 0.426 59 I N 2.241 122.730 120.570 -0.136 0.000 2.906 59 I HA -0.091 4.079 4.170 -0.000 0.000 0.301 59 I C 0.241 176.267 176.117 -0.151 0.000 1.221 59 I CA 1.036 62.228 61.300 -0.179 0.000 1.435 59 I CB 0.030 37.874 38.000 -0.260 0.000 1.345 59 I HN 0.392 nan 8.210 nan 0.000 0.558 60 T N 7.504 121.985 114.554 -0.122 0.000 2.747 60 T HA 0.152 4.502 4.350 -0.000 0.000 0.301 60 T C 1.112 175.810 174.700 -0.004 0.000 0.952 60 T CA -0.623 61.438 62.100 -0.065 0.000 0.983 60 T CB 0.714 69.538 68.868 -0.073 0.000 0.930 60 T HN 0.521 nan 8.240 nan 0.000 0.494 61 K N 1.971 122.392 120.400 0.035 0.000 2.211 61 K HA -0.076 4.244 4.320 -0.000 0.000 0.203 61 K C 1.212 177.915 176.600 0.172 0.000 1.050 61 K CA 1.110 57.497 56.287 0.167 0.000 0.945 61 K CB 0.206 32.832 32.500 0.211 0.000 0.732 61 K HN 0.451 nan 8.250 nan 0.000 0.451 62 E N 0.551 120.813 120.200 0.103 0.000 2.474 62 E HA 0.019 4.369 4.350 -0.000 0.000 0.195 62 E C -0.441 176.202 176.600 0.071 0.000 1.039 62 E CA 0.064 56.517 56.400 0.088 0.000 0.881 62 E CB 0.539 30.282 29.700 0.071 0.000 0.970 62 E HN 0.137 nan 8.360 nan 0.000 0.486 63 E N 0.208 120.447 120.200 0.066 0.000 2.195 63 E HA 0.232 4.582 4.350 -0.000 0.000 0.271 63 E C -0.777 175.875 176.600 0.086 0.000 0.923 63 E CA -0.674 55.762 56.400 0.059 0.000 0.790 63 E CB 0.959 30.673 29.700 0.023 0.000 1.155 63 E HN -0.180 nan 8.360 nan 0.000 0.402 64 T N 5.519 120.133 114.554 0.100 0.000 2.867 64 T HA 0.114 4.464 4.350 -0.000 0.000 0.297 64 T C 0.811 175.616 174.700 0.174 0.000 0.989 64 T CA 0.394 62.567 62.100 0.122 0.000 1.159 64 T CB -0.112 68.815 68.868 0.098 0.000 0.928 64 T HN 0.678 nan 8.240 nan 0.000 0.538 65 L N 1.552 122.877 121.223 0.169 0.000 4.813 65 L HA -0.310 4.030 4.340 -0.000 0.000 0.434 65 L C 0.527 177.470 176.870 0.122 0.000 1.106 65 L CA 0.451 55.404 54.840 0.188 0.000 0.991 65 L CB -2.276 39.933 42.059 0.250 0.000 2.005 65 L HN 0.918 nan 8.230 nan 0.000 0.817 66 N N -2.469 116.270 118.700 0.065 0.000 2.714 66 N HA -0.126 4.614 4.740 -0.000 0.000 0.253 66 N C -2.122 173.297 175.510 -0.150 0.000 1.024 66 N CA 0.642 53.685 53.050 -0.012 0.000 0.726 66 N CB -0.810 37.704 38.487 0.045 0.000 0.908 66 N HN 0.461 nan 8.380 nan 0.000 0.542 67 P HA 0.063 nan 4.420 nan 0.000 0.270 67 P C 0.245 177.321 177.300 -0.374 0.000 1.223 67 P CA 0.058 62.798 63.100 -0.601 0.000 0.785 67 P CB 0.846 31.782 31.700 -1.272 0.000 0.923 68 I N 2.293 122.651 120.570 -0.352 0.000 2.396 68 I HA 0.231 4.401 4.170 -0.000 0.000 0.289 68 I C 0.649 176.586 176.117 -0.300 0.000 1.056 68 I CA 0.018 61.161 61.300 -0.262 0.000 1.365 68 I CB -0.031 37.839 38.000 -0.216 0.000 1.407 68 I HN 0.133 nan 8.210 nan 0.000 0.509 69 I N 5.475 125.928 120.570 -0.195 0.000 2.828 69 I HA 0.257 4.427 4.170 -0.000 0.000 0.302 69 I C -0.212 175.874 176.117 -0.052 0.000 1.101 69 I CA -0.842 60.376 61.300 -0.137 0.000 1.031 69 I CB 2.149 40.082 38.000 -0.111 0.000 1.231 69 I HN 0.520 nan 8.210 nan 0.000 0.427 70 Q N 3.025 122.834 119.800 0.015 0.000 2.313 70 Q HA 0.057 4.397 4.340 -0.000 0.000 0.266 70 Q C -0.652 175.318 176.000 -0.050 0.000 0.989 70 Q CA -0.246 55.543 55.803 -0.023 0.000 0.890 70 Q CB 0.917 29.631 28.738 -0.040 0.000 1.200 70 Q HN 0.431 nan 8.270 nan 0.000 0.396 71 D N 1.587 121.950 120.400 -0.062 0.000 2.368 71 D HA 0.120 4.760 4.640 -0.000 0.000 0.240 71 D C -0.763 175.505 176.300 -0.054 0.000 1.169 71 D CA 0.414 54.387 54.000 -0.044 0.000 0.906 71 D CB 0.830 41.612 40.800 -0.029 0.000 1.187 71 D HN 0.608 nan 8.370 nan 0.000 0.435 72 T N -1.863 112.675 114.554 -0.026 0.000 2.906 72 T HA 0.842 5.191 4.350 -0.000 0.000 0.295 72 T C -0.628 174.071 174.700 -0.003 0.000 1.075 72 T CA -1.024 61.067 62.100 -0.015 0.000 1.005 72 T CB 1.441 70.308 68.868 -0.002 0.000 1.136 72 T HN 0.427 nan 8.240 nan 0.000 0.498 73 K N -0.664 119.740 120.400 0.007 0.000 2.507 73 K HA 0.813 5.133 4.320 -0.000 0.000 0.252 73 K C 0.392 177.002 176.600 0.016 0.000 0.943 73 K CA -0.338 55.954 56.287 0.009 0.000 0.808 73 K CB 0.340 32.844 32.500 0.007 0.000 1.142 73 K HN 2.076 nan 8.250 nan 0.000 0.426 74 K N 0.138 120.546 120.400 0.014 0.000 3.016 74 K HA 0.006 4.326 4.320 -0.000 0.000 0.262 74 K C 2.014 178.627 176.600 0.022 0.000 1.043 74 K CA 2.302 58.599 56.287 0.017 0.000 0.761 74 K CB -2.695 29.815 32.500 0.018 0.000 1.230 74 K HN 2.860 nan 8.250 nan 0.000 0.485 75 G N -2.066 106.746 108.800 0.021 0.000 2.179 75 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.260 75 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.260 75 G C 0.117 175.036 174.900 0.031 0.000 0.977 75 G CA 0.796 45.910 45.100 0.024 0.000 0.641 75 G HN 1.061 nan 8.290 nan 0.000 0.533 76 K N 0.122 120.544 120.400 0.035 0.000 2.164 76 K HA 0.619 4.939 4.320 -0.000 0.000 0.258 76 K C 0.743 177.370 176.600 0.045 0.000 0.951 76 K CA -0.932 55.387 56.287 0.053 0.000 0.844 76 K CB 1.630 34.170 32.500 0.067 0.000 1.099 76 K HN 0.159 nan 8.250 nan 0.000 0.435 77 L N 2.795 124.051 121.223 0.056 0.000 2.578 77 L HA 0.031 4.371 4.340 -0.000 0.000 0.279 77 L C 0.753 177.594 176.870 -0.048 0.000 1.227 77 L CA 0.363 55.184 54.840 -0.031 0.000 0.900 77 L CB -0.088 41.963 42.059 -0.015 0.000 1.144 77 L HN 0.443 nan 8.230 nan 0.000 0.496 78 R N 3.108 123.500 120.500 -0.180 0.000 2.265 78 R HA 0.509 4.849 4.340 -0.000 0.000 0.319 78 R C -1.400 174.720 176.300 -0.300 0.000 1.006 78 R CA -0.429 55.607 56.100 -0.108 0.000 0.880 78 R CB 0.683 30.948 30.300 -0.058 0.000 1.077 78 R HN 0.321 nan 8.270 nan 0.000 0.454 79 F N 2.979 122.964 119.950 0.059 0.000 2.540 79 F HA 0.327 4.854 4.527 0.000 0.000 0.317 79 F C -0.045 175.805 175.800 0.083 0.000 1.104 79 F CA -0.951 57.101 58.000 0.087 0.000 0.913 79 F CB 1.901 40.950 39.000 0.082 0.000 1.170 79 F HN 0.097 nan 8.300 nan 0.000 0.450 80 V N 4.413 124.508 119.914 0.301 0.000 2.614 80 V HA 0.292 4.412 4.120 -0.000 0.000 0.291 80 V C 0.368 176.560 176.094 0.164 0.000 1.049 80 V CA -0.716 61.696 62.300 0.186 0.000 1.038 80 V CB 0.528 32.477 31.823 0.210 0.000 0.980 80 V HN 0.554 nan 8.190 nan 0.000 0.481 81 R N 2.976 123.491 120.500 0.024 0.000 2.528 81 R HA 0.321 4.661 4.340 -0.000 0.000 0.271 81 R C -0.183 176.195 176.300 0.131 0.000 1.056 81 R CA -0.730 55.405 56.100 0.059 0.000 1.117 81 R CB 0.139 30.323 30.300 -0.194 0.000 1.085 81 R HN 0.605 nan 8.270 nan 0.000 0.530 82 N N 0.628 119.507 118.700 0.298 0.000 2.442 82 N HA 0.064 4.804 4.740 -0.000 0.000 0.265 82 N C -0.654 175.147 175.510 0.485 0.000 1.138 82 N CA 0.149 53.425 53.050 0.377 0.000 0.956 82 N CB 0.605 39.259 38.487 0.279 0.000 1.067 82 N HN 0.350 nan 8.380 nan 0.000 0.474 83 C N 3.749 123.262 119.300 0.354 0.000 2.264 83 C HA 0.267 4.727 4.460 -0.000 0.000 0.322 83 C C 0.564 175.653 174.990 0.165 0.000 1.210 83 C CA -1.169 57.967 59.018 0.196 0.000 1.539 83 C CB -1.357 26.372 27.740 -0.019 0.000 2.167 83 C HN 0.657 nan 8.230 nan 0.000 0.463 84 F N 7.240 126.946 119.950 -0.406 0.000 2.623 84 F HA 0.176 4.702 4.527 -0.001 0.000 0.386 84 F C -0.988 174.501 175.800 -0.518 0.000 1.068 84 F CA -0.926 56.511 58.000 -0.937 0.000 1.265 84 F CB 0.864 38.686 39.000 -1.962 0.000 1.026 84 F HN 0.478 nan 8.300 nan 0.000 0.568 85 P HA 0.069 nan 4.420 nan 0.000 0.258 85 P C -1.006 176.067 177.300 -0.379 0.000 1.416 85 P CA 0.230 62.420 63.100 -1.517 0.000 0.927 85 P CB -0.263 30.585 31.700 -1.421 0.000 1.444 86 H N -0.519 118.696 119.070 0.242 0.000 2.488 86 H HA 0.323 4.879 4.556 -0.000 0.000 0.347 86 H C 0.035 175.671 175.328 0.513 0.000 1.174 86 H CA -0.324 55.958 56.048 0.389 0.000 1.307 86 H CB 0.856 30.868 29.762 0.418 0.000 1.517 86 H HN 0.084 nan 8.280 nan 0.000 0.554 87 H N 1.550 120.864 119.070 0.407 0.000 2.718 87 H HA 0.337 4.893 4.556 -0.000 0.000 0.295 87 H C 0.650 176.211 175.328 0.389 0.000 1.051 87 H CA -0.169 56.006 56.048 0.211 0.000 1.260 87 H CB -0.073 29.659 29.762 -0.050 0.000 1.403 87 H HN 1.020 nan 8.280 nan 0.000 0.488 88 G N 3.131 112.189 108.800 0.430 0.000 2.574 88 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.282 88 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.282 88 G C -0.796 174.352 174.900 0.414 0.000 1.257 88 G CA 0.153 45.465 45.100 0.354 0.000 0.956 88 G HN 0.620 nan 8.290 nan 0.000 0.560 89 Y N 0.792 121.158 120.300 0.110 0.000 2.425 89 Y HA 0.414 4.964 4.550 -0.000 0.000 0.331 89 Y C 1.876 177.497 175.900 -0.466 0.000 1.157 89 Y CA 0.537 58.430 58.100 -0.345 0.000 1.372 89 Y CB 0.775 39.025 38.460 -0.349 0.000 1.253 89 Y HN 0.615 nan 8.280 nan 0.000 0.536 90 I N -0.366 119.734 120.570 -0.783 0.000 3.928 90 I HA 0.266 4.436 4.170 -0.000 0.000 0.335 90 I C -0.197 175.330 176.117 -0.984 0.000 1.325 90 I CA 0.079 60.929 61.300 -0.750 0.000 1.107 90 I CB -0.116 37.497 38.000 -0.646 0.000 1.014 90 I HN 0.436 nan 8.210 nan 0.000 0.400 91 H N 0.464 119.314 119.070 -0.366 0.000 2.894 91 H HA 0.430 4.986 4.556 0.000 0.000 0.368 91 H C -0.682 174.514 175.328 -0.220 0.000 1.181 91 H CA -1.043 54.843 56.048 -0.270 0.000 1.146 91 H CB 0.710 30.367 29.762 -0.176 0.000 1.839 91 H HN 0.021 nan 8.280 nan 0.000 0.557 92 N N 1.344 119.991 118.700 -0.087 0.000 2.431 92 N HA 0.032 4.772 4.740 -0.000 0.000 0.265 92 N C -0.798 174.674 175.510 -0.062 0.000 1.184 92 N CA 0.318 53.308 53.050 -0.100 0.000 0.943 92 N CB 0.366 38.772 38.487 -0.134 0.000 1.080 92 N HN 0.358 nan 8.380 nan 0.000 0.477 93 F N 1.481 121.299 119.950 -0.220 0.000 2.436 93 F HA 0.673 5.200 4.527 -0.000 0.000 0.340 93 F C 0.671 176.318 175.800 -0.255 0.000 1.113 93 F CA -0.135 57.727 58.000 -0.229 0.000 1.022 93 F CB 0.997 39.831 39.000 -0.277 0.000 1.128 93 F HN 0.467 nan 8.300 nan 0.000 0.466 94 G N 2.658 111.006 108.800 -0.752 0.000 2.677 94 G HA2 0.719 4.679 3.960 -0.000 0.000 0.283 94 G HA3 0.719 4.679 3.960 -0.000 0.000 0.283 94 G C -2.117 172.376 174.900 -0.678 0.000 1.221 94 G CA -0.265 44.524 45.100 -0.519 0.000 0.851 94 G HN 1.002 nan 8.290 nan 0.000 0.504 95 A N -1.073 121.455 122.820 -0.487 0.000 2.556 95 A HA 0.794 5.113 4.320 -0.000 0.000 0.294 95 A C -1.545 175.818 177.584 -0.368 0.000 1.091 95 A CA -0.694 51.067 52.037 -0.460 0.000 0.704 95 A CB 0.958 19.770 19.000 -0.313 0.000 1.300 95 A HN 0.645 nan 8.150 nan 0.000 0.406 96 F N 2.222 122.001 119.950 -0.285 0.000 2.420 96 F HA 0.393 4.920 4.527 -0.000 0.000 0.352 96 F C -1.614 174.051 175.800 -0.225 0.000 1.108 96 F CA -1.904 55.933 58.000 -0.272 0.000 1.162 96 F CB 1.574 40.372 39.000 -0.337 0.000 1.118 96 F HN 0.362 nan 8.300 nan 0.000 0.510 97 P HA -0.000 nan 4.420 nan 0.000 0.274 97 P C -1.000 176.145 177.300 -0.259 0.000 1.246 97 P CA -0.018 63.019 63.100 -0.105 0.000 0.795 97 P CB 0.670 32.290 31.700 -0.134 0.000 1.006 98 Q N -2.684 116.784 119.800 -0.554 0.000 2.481 98 Q HA -0.148 4.192 4.340 -0.000 0.000 0.272 98 Q C -0.084 175.591 176.000 -0.542 0.000 1.157 98 Q CA 1.050 55.927 55.803 -1.543 0.000 0.935 98 Q CB -2.631 25.316 28.738 -1.319 0.000 1.338 98 Q HN 0.809 nan 8.270 nan 0.000 0.494 99 T N -3.756 110.782 114.554 -0.027 0.000 2.883 99 T HA 0.731 5.081 4.350 -0.000 0.000 0.296 99 T C -1.511 173.579 174.700 0.650 0.000 1.117 99 T CA -0.792 61.516 62.100 0.347 0.000 1.006 99 T CB 2.445 71.448 68.868 0.225 0.000 1.191 99 T HN 0.308 nan 8.240 nan 0.000 0.508 100 W N 1.140 122.667 121.300 0.378 0.000 3.615 100 W HA 0.434 5.094 4.660 -0.000 0.000 0.319 100 W C -1.405 175.282 176.519 0.281 0.000 1.172 100 W CA -0.879 56.691 57.345 0.374 0.000 1.240 100 W CB 1.645 31.363 29.460 0.430 0.000 1.313 100 W HN 0.726 nan 8.180 nan 0.000 0.487 101 E N 3.666 123.919 120.200 0.088 0.000 1.932 101 E HA 0.010 4.360 4.350 -0.000 0.000 0.275 101 E C -0.278 176.084 176.600 -0.397 0.000 1.159 101 E CA -0.075 56.289 56.400 -0.060 0.000 0.905 101 E CB 0.554 30.210 29.700 -0.074 0.000 1.059 101 E HN 0.279 nan 8.360 nan 0.000 0.400 102 D N 4.469 124.705 120.400 -0.275 0.000 2.451 102 D HA -0.033 4.607 4.640 -0.000 0.000 0.254 102 D C -1.518 174.578 176.300 -0.341 0.000 1.204 102 D CA -1.614 52.003 54.000 -0.638 0.000 0.896 102 D CB 0.977 41.611 40.800 -0.276 0.000 1.136 102 D HN 0.137 nan 8.370 nan 0.000 0.499 103 P HA 0.040 nan 4.420 nan 0.000 0.255 103 P C 0.172 177.416 177.300 -0.094 0.000 1.248 103 P CA 0.163 63.148 63.100 -0.191 0.000 0.807 103 P CB 0.493 32.111 31.700 -0.136 0.000 1.150 104 N N 0.067 118.697 118.700 -0.117 0.000 2.236 104 N HA 0.085 4.825 4.740 -0.000 0.000 0.196 104 N C 0.533 176.019 175.510 -0.039 0.000 1.114 104 N CA 0.304 53.329 53.050 -0.042 0.000 0.859 104 N CB 1.148 39.632 38.487 -0.005 0.000 0.982 104 N HN 0.163 nan 8.380 nan 0.000 0.493 105 V N -2.702 117.175 119.914 -0.061 0.000 2.962 105 V HA 0.542 4.662 4.120 -0.000 0.000 0.313 105 V C 0.107 176.181 176.094 -0.033 0.000 1.099 105 V CA -1.151 61.106 62.300 -0.072 0.000 0.971 105 V CB 1.887 33.626 31.823 -0.141 0.000 1.028 105 V HN -0.093 nan 8.190 nan 0.000 0.430 106 S N 1.947 117.639 115.700 -0.014 0.000 2.499 106 S HA 0.353 4.823 4.470 -0.000 0.000 0.275 106 S C -0.038 174.582 174.600 0.034 0.000 1.257 106 S CA -0.403 57.827 58.200 0.049 0.000 1.050 106 S CB -0.326 62.889 63.200 0.025 0.000 0.937 106 S HN 0.878 nan 8.310 nan 0.000 0.490 107 H N 6.074 125.151 119.070 0.011 0.000 2.646 107 H HA 0.182 4.738 4.556 -0.000 0.000 0.325 107 H C -1.439 173.931 175.328 0.070 0.000 1.075 107 H CA -1.773 54.316 56.048 0.068 0.000 1.421 107 H CB 1.212 31.043 29.762 0.116 0.000 1.461 107 H HN 0.602 nan 8.280 nan 0.000 0.525 108 P HA -0.098 nan 4.420 nan 0.000 0.223 108 P C 0.600 178.000 177.300 0.166 0.000 1.151 108 P CA 0.908 64.091 63.100 0.138 0.000 0.787 108 P CB 0.475 32.248 31.700 0.121 0.000 0.788 109 E N -0.220 120.135 120.200 0.258 0.000 2.216 109 E HA -0.060 4.289 4.350 -0.000 0.000 0.192 109 E C 1.798 178.368 176.600 -0.050 0.000 0.988 109 E CA 1.740 58.302 56.400 0.270 0.000 0.834 109 E CB -0.787 29.297 29.700 0.640 0.000 0.772 109 E HN 0.398 nan 8.360 nan 0.000 0.479 110 T N -2.974 111.536 114.554 -0.072 0.000 2.975 110 T HA 0.228 4.578 4.350 -0.000 0.000 0.257 110 T C 0.470 175.099 174.700 -0.120 0.000 1.003 110 T CA -0.325 61.651 62.100 -0.208 0.000 0.932 110 T CB 0.025 68.704 68.868 -0.315 0.000 1.087 110 T HN -0.054 nan 8.240 nan 0.000 0.512 111 K N 1.030 121.410 120.400 -0.034 0.000 3.077 111 K HA -0.087 4.233 4.320 -0.000 0.000 0.264 111 K C -0.136 176.449 176.600 -0.025 0.000 1.008 111 K CA 0.315 56.594 56.287 -0.014 0.000 0.740 111 K CB -1.943 30.541 32.500 -0.026 0.000 1.273 111 K HN 0.754 nan 8.250 nan 0.000 0.477 112 A N -0.256 122.554 122.820 -0.017 0.000 2.539 112 A HA 0.676 4.996 4.320 -0.000 0.000 0.296 112 A C 0.039 177.641 177.584 0.030 0.000 1.073 112 A CA -0.431 51.586 52.037 -0.032 0.000 0.700 112 A CB 1.274 20.211 19.000 -0.105 0.000 1.296 112 A HN 0.427 nan 8.150 nan 0.000 0.405 113 V N 0.247 120.173 119.914 0.021 0.000 3.096 113 V HA 0.628 4.748 4.120 -0.000 0.000 0.306 113 V C 0.876 176.933 176.094 -0.061 0.000 1.088 113 V CA 0.160 62.497 62.300 0.061 0.000 1.129 113 V CB 0.277 32.105 31.823 0.008 0.000 1.014 113 V HN 1.578 nan 8.190 nan 0.000 0.486 114 G N 1.598 110.355 108.800 -0.072 0.000 2.569 114 G HA2 0.251 4.211 3.960 -0.000 0.000 0.249 114 G HA3 0.251 4.211 3.960 -0.000 0.000 0.249 114 G C 0.485 175.286 174.900 -0.165 0.000 1.216 114 G CA 0.316 45.262 45.100 -0.257 0.000 0.845 114 G HN 1.140 nan 8.290 nan 0.000 0.568 115 D N -0.576 119.736 120.400 -0.147 0.000 2.352 115 D HA -0.075 4.565 4.640 -0.000 0.000 0.232 115 D C 1.048 177.344 176.300 -0.008 0.000 1.055 115 D CA 0.028 53.988 54.000 -0.067 0.000 0.891 115 D CB -0.212 40.560 40.800 -0.047 0.000 0.897 115 D HN 0.422 nan 8.370 nan 0.000 0.529 116 N N -0.415 118.256 118.700 -0.048 0.000 2.948 116 N HA -0.161 4.579 4.740 -0.000 0.000 0.239 116 N C -1.214 174.530 175.510 0.389 0.000 0.954 116 N CA 1.157 54.282 53.050 0.126 0.000 0.941 116 N CB -1.006 37.608 38.487 0.213 0.000 1.101 116 N HN 0.293 nan 8.380 nan 0.000 0.579 117 D N -0.642 119.896 120.400 0.231 0.000 2.392 117 D HA 0.464 5.104 4.640 -0.000 0.000 0.246 117 D C -2.336 174.110 176.300 0.244 0.000 1.013 117 D CA -1.363 52.753 54.000 0.194 0.000 0.993 117 D CB 1.188 42.021 40.800 0.054 0.000 1.219 117 D HN -0.022 nan 8.370 nan 0.000 0.538 118 P HA 0.056 nan 4.420 nan 0.000 0.269 118 P C 0.233 177.539 177.300 0.011 0.000 1.217 118 P CA -0.164 62.978 63.100 0.071 0.000 0.783 118 P CB 0.695 32.298 31.700 -0.162 0.000 0.898 119 I N 1.832 122.415 120.570 0.022 0.000 2.648 119 I HA -0.010 4.159 4.170 -0.000 0.000 0.284 119 I C 0.343 176.301 176.117 -0.264 0.000 1.153 119 I CA 0.213 61.477 61.300 -0.060 0.000 1.426 119 I CB 0.187 38.177 38.000 -0.017 0.000 1.381 119 I HN 0.224 nan 8.210 nan 0.000 0.571 120 D N 6.739 126.956 120.400 -0.305 0.000 2.264 120 D HA 0.342 4.982 4.640 -0.000 0.000 0.249 120 D C -0.659 175.217 176.300 -0.707 0.000 1.070 120 D CA -0.055 53.617 54.000 -0.547 0.000 0.912 120 D CB 2.021 42.547 40.800 -0.458 0.000 1.193 120 D HN 0.146 nan 8.370 nan 0.000 0.427 121 V N 2.241 121.604 119.914 -0.920 0.000 2.577 121 V HA 0.303 4.422 4.120 -0.000 0.000 0.303 121 V C -0.142 175.501 176.094 -0.751 0.000 1.042 121 V CA -0.790 60.988 62.300 -0.871 0.000 0.872 121 V CB 1.874 33.047 31.823 -1.083 0.000 0.998 121 V HN 0.313 nan 8.190 nan 0.000 0.423 122 L N 4.214 125.090 121.223 -0.577 0.000 2.276 122 L HA 0.574 4.914 4.340 -0.000 0.000 0.286 122 L C 0.073 176.737 176.870 -0.343 0.000 1.024 122 L CA -0.218 54.335 54.840 -0.478 0.000 0.826 122 L CB 1.310 42.953 42.059 -0.693 0.000 1.211 122 L HN 0.589 nan 8.230 nan 0.000 0.422 123 E N 4.783 124.837 120.200 -0.244 0.000 2.134 123 E HA 0.197 4.546 4.350 -0.000 0.000 0.278 123 E C 0.315 176.829 176.600 -0.144 0.000 0.959 123 E CA -0.405 55.882 56.400 -0.189 0.000 0.783 123 E CB 1.878 31.475 29.700 -0.171 0.000 1.095 123 E HN 0.715 nan 8.360 nan 0.000 0.399 124 I N 1.528 121.991 120.570 -0.179 0.000 3.928 124 I HA 0.403 4.573 4.170 -0.000 0.000 0.335 124 I C 0.814 176.857 176.117 -0.122 0.000 1.325 124 I CA -0.578 60.589 61.300 -0.222 0.000 1.107 124 I CB 0.402 38.103 38.000 -0.498 0.000 1.014 124 I HN 0.292 nan 8.210 nan 0.000 0.400 125 G N 1.982 110.756 108.800 -0.043 0.000 2.667 125 G HA2 0.090 4.049 3.960 -0.000 0.000 0.250 125 G HA3 0.090 4.049 3.960 -0.000 0.000 0.250 125 G C 0.797 175.741 174.900 0.073 0.000 1.212 125 G CA 0.237 45.378 45.100 0.068 0.000 0.874 125 G HN 0.620 nan 8.290 nan 0.000 0.561 126 E N -0.994 119.266 120.200 0.100 0.000 2.106 126 E HA -0.072 4.278 4.350 -0.000 0.000 0.192 126 E C 0.625 177.246 176.600 0.035 0.000 0.984 126 E CA 0.994 57.440 56.400 0.078 0.000 0.806 126 E CB -0.274 29.474 29.700 0.081 0.000 0.750 126 E HN 0.249 nan 8.360 nan 0.000 0.458 127 T N 1.892 116.462 114.554 0.026 0.000 2.832 127 T HA 0.327 4.677 4.350 -0.000 0.000 0.296 127 T C 0.274 174.970 174.700 -0.008 0.000 0.968 127 T CA -0.500 61.617 62.100 0.029 0.000 1.107 127 T CB 0.908 69.801 68.868 0.042 0.000 0.916 127 T HN 0.086 nan 8.240 nan 0.000 0.517 128 I N 3.034 123.608 120.570 0.006 0.000 2.533 128 I HA 0.289 4.459 4.170 -0.000 0.000 0.284 128 I C 1.055 177.189 176.117 0.027 0.000 1.109 128 I CA -0.368 60.922 61.300 -0.018 0.000 1.412 128 I CB 0.459 38.481 38.000 0.036 0.000 1.396 128 I HN 0.682 nan 8.210 nan 0.000 0.543 129 A N 7.011 129.823 122.820 -0.014 0.000 2.249 129 A HA 0.580 4.900 4.320 -0.000 0.000 0.281 129 A C -0.750 176.880 177.584 0.077 0.000 1.127 129 A CA -0.110 51.919 52.037 -0.013 0.000 0.833 129 A CB 0.447 19.374 19.000 -0.122 0.000 1.140 129 A HN 0.701 nan 8.150 nan 0.000 0.502 130 Y N -2.777 117.518 120.300 -0.008 0.000 2.499 130 Y HA 0.641 5.191 4.550 -0.000 0.000 0.347 130 Y C -0.034 175.867 175.900 0.002 0.000 0.987 130 Y CA -0.970 57.135 58.100 0.008 0.000 1.044 130 Y CB 0.441 38.916 38.460 0.026 0.000 1.245 130 Y HN 0.449 nan 8.280 nan 0.000 0.461 131 T N 2.937 117.586 114.554 0.157 0.000 2.867 131 T HA 0.369 4.719 4.350 -0.000 0.000 0.297 131 T C 1.145 175.895 174.700 0.083 0.000 0.989 131 T CA 1.613 63.757 62.100 0.073 0.000 1.159 131 T CB 0.014 68.967 68.868 0.141 0.000 0.928 131 T HN 1.505 nan 8.240 nan 0.000 0.538 132 G N 2.812 111.578 108.800 -0.057 0.000 2.176 132 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.253 132 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.253 132 G C 0.134 174.957 174.900 -0.128 0.000 0.979 132 G CA 0.211 45.279 45.100 -0.053 0.000 0.641 132 G HN 0.822 nan 8.290 nan 0.000 0.530 133 Q N 0.398 119.937 119.800 -0.435 0.000 2.330 133 Q HA 0.433 4.773 4.340 -0.000 0.000 0.279 133 Q C -0.122 175.681 176.000 -0.328 0.000 1.024 133 Q CA 0.008 55.405 55.803 -0.676 0.000 0.900 133 Q CB 0.763 28.722 28.738 -1.299 0.000 1.221 133 Q HN 0.282 nan 8.270 nan 0.000 0.396 134 V N 5.611 125.409 119.914 -0.194 0.000 2.328 134 V HA 0.309 4.429 4.120 -0.000 0.000 0.278 134 V C -0.399 175.652 176.094 -0.072 0.000 1.021 134 V CA -0.472 61.736 62.300 -0.153 0.000 0.838 134 V CB 0.980 32.677 31.823 -0.210 0.000 0.999 134 V HN 0.786 nan 8.190 nan 0.000 0.447 135 K N 3.706 124.057 120.400 -0.081 0.000 2.295 135 K HA 0.855 5.175 4.320 -0.000 0.000 0.239 135 K C -1.077 175.527 176.600 0.007 0.000 0.991 135 K CA -1.143 55.124 56.287 -0.032 0.000 0.845 135 K CB 1.853 34.318 32.500 -0.060 0.000 1.197 135 K HN 0.301 nan 8.250 nan 0.000 0.441 136 Q N 0.927 120.742 119.800 0.025 0.000 2.271 136 Q HA 0.434 4.774 4.340 -0.000 0.000 0.258 136 Q C -0.866 175.164 176.000 0.050 0.000 0.936 136 Q CA -0.748 55.079 55.803 0.040 0.000 0.909 136 Q CB 2.015 30.771 28.738 0.029 0.000 1.253 136 Q HN 0.571 nan 8.270 nan 0.000 0.440 137 V N -0.942 119.030 119.914 0.097 0.000 3.007 137 V HA 0.753 4.873 4.120 -0.000 0.000 0.311 137 V C -1.149 175.048 176.094 0.171 0.000 1.120 137 V CA -1.214 61.158 62.300 0.119 0.000 0.980 137 V CB 2.136 34.041 31.823 0.138 0.000 1.033 137 V HN 0.747 nan 8.190 nan 0.000 0.429 138 K N 2.911 123.390 120.400 0.133 0.000 2.138 138 K HA 0.872 5.192 4.320 -0.000 0.000 0.263 138 K C -0.207 176.498 176.600 0.175 0.000 0.965 138 K CA -0.210 56.172 56.287 0.157 0.000 0.868 138 K CB 2.091 34.637 32.500 0.077 0.000 1.083 138 K HN 1.207 nan 8.250 nan 0.000 0.443 139 A N 3.669 126.635 122.820 0.243 0.000 2.363 139 A HA 0.361 4.681 4.320 -0.000 0.000 0.270 139 A C 0.543 178.177 177.584 0.082 0.000 1.121 139 A CA -0.769 51.355 52.037 0.144 0.000 0.800 139 A CB 0.079 19.166 19.000 0.144 0.000 1.052 139 A HN 0.890 nan 8.150 nan 0.000 0.493 140 L N 1.748 122.987 121.223 0.026 0.000 2.685 140 L HA 0.439 4.779 4.340 -0.000 0.000 0.235 140 L C 1.117 177.991 176.870 0.007 0.000 1.070 140 L CA 0.632 55.481 54.840 0.016 0.000 0.888 140 L CB 0.310 42.363 42.059 -0.009 0.000 1.203 140 L HN 0.876 nan 8.230 nan 0.000 0.499 141 G N -0.153 108.640 108.800 -0.012 0.000 2.428 141 G HA2 0.506 4.466 3.960 -0.000 0.000 0.304 141 G HA3 0.506 4.466 3.960 -0.000 0.000 0.304 141 G C -2.183 172.703 174.900 -0.024 0.000 1.303 141 G CA -0.331 44.762 45.100 -0.012 0.000 0.825 141 G HN -0.135 nan 8.290 nan 0.000 0.484 142 I N -0.547 120.022 120.570 -0.001 0.000 2.787 142 I HA 0.608 4.778 4.170 -0.000 0.000 0.294 142 I C -1.208 175.000 176.117 0.152 0.000 1.365 142 I CA -1.025 60.309 61.300 0.056 0.000 1.029 142 I CB 2.086 40.110 38.000 0.040 0.000 1.313 142 I HN 0.582 nan 8.210 nan 0.000 0.431 143 M N 6.071 125.810 119.600 0.232 0.000 2.383 143 M HA 0.542 5.022 4.480 -0.000 0.000 0.325 143 M C -0.225 176.304 176.300 0.381 0.000 1.092 143 M CA -0.676 54.796 55.300 0.286 0.000 0.961 143 M CB 2.072 34.797 32.600 0.208 0.000 1.672 143 M HN 0.633 nan 8.290 nan 0.000 0.438 144 A N 3.597 126.588 122.820 0.284 0.000 3.094 144 A HA 0.441 4.761 4.320 -0.000 0.000 0.288 144 A C -0.587 176.811 177.584 -0.311 0.000 1.519 144 A CA -0.464 51.372 52.037 -0.335 0.000 1.227 144 A CB -0.514 18.225 19.000 -0.435 0.000 1.175 144 A HN 0.736 nan 8.150 nan 0.000 0.568 145 L N 2.132 123.114 121.223 -0.401 0.000 2.416 145 L HA 0.299 4.638 4.340 -0.000 0.000 0.272 145 L C -0.510 176.003 176.870 -0.595 0.000 1.161 145 L CA 0.048 54.403 54.840 -0.809 0.000 0.845 145 L CB 0.499 42.120 42.059 -0.730 0.000 1.119 145 L HN 0.379 nan 8.230 nan 0.000 0.464 146 L N 5.253 126.152 121.223 -0.541 0.000 2.264 146 L HA 0.359 4.699 4.340 -0.000 0.000 0.287 146 L C -0.521 176.184 176.870 -0.276 0.000 1.039 146 L CA -0.063 54.562 54.840 -0.358 0.000 0.829 146 L CB 0.711 42.599 42.059 -0.285 0.000 1.211 146 L HN 0.637 nan 8.230 nan 0.000 0.427 147 D N 4.528 124.809 120.400 -0.199 0.000 2.392 147 D HA 0.154 4.794 4.640 -0.000 0.000 0.228 147 D C 0.239 176.489 176.300 -0.084 0.000 1.074 147 D CA -0.081 53.864 54.000 -0.092 0.000 0.838 147 D CB 0.980 41.783 40.800 0.005 0.000 1.067 147 D HN 0.541 nan 8.370 nan 0.000 0.511 148 E N 2.207 122.355 120.200 -0.088 0.000 2.269 148 E HA -0.258 4.092 4.350 -0.000 0.000 0.223 148 E C 0.792 177.341 176.600 -0.086 0.000 1.244 148 E CA 0.570 56.920 56.400 -0.085 0.000 0.713 148 E CB -1.397 28.260 29.700 -0.072 0.000 1.178 148 E HN 0.900 nan 8.360 nan 0.000 0.370 149 G N -0.005 108.732 108.800 -0.105 0.000 2.162 149 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.260 149 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.260 149 G C -0.060 174.769 174.900 -0.118 0.000 0.976 149 G CA 0.743 45.780 45.100 -0.106 0.000 0.655 149 G HN 0.413 nan 8.290 nan 0.000 0.533 150 E N 0.326 120.445 120.200 -0.136 0.000 2.212 150 E HA 0.475 4.825 4.350 -0.000 0.000 0.268 150 E C -0.208 176.252 176.600 -0.233 0.000 0.902 150 E CA -0.664 55.644 56.400 -0.154 0.000 0.779 150 E CB 1.215 30.847 29.700 -0.114 0.000 1.172 150 E HN 0.076 nan 8.360 nan 0.000 0.409 151 T N 2.040 116.414 114.554 -0.300 0.000 2.831 151 T HA 0.010 4.359 4.350 -0.000 0.000 0.291 151 T C -0.187 174.281 174.700 -0.387 0.000 0.981 151 T CA 0.641 62.469 62.100 -0.454 0.000 1.174 151 T CB -0.078 68.420 68.868 -0.616 0.000 0.929 151 T HN 0.379 nan 8.240 nan 0.000 0.532 152 D N 2.960 123.114 120.400 -0.409 0.000 3.060 152 D HA 0.165 4.805 4.640 -0.000 0.000 0.326 152 D C -0.610 175.570 176.300 -0.200 0.000 1.253 152 D CA -0.652 53.209 54.000 -0.232 0.000 0.737 152 D CB -0.036 40.656 40.800 -0.181 0.000 1.260 152 D HN 0.513 nan 8.370 nan 0.000 0.542 153 W N 1.860 123.063 121.300 -0.161 0.000 2.477 153 W HA 0.041 4.700 4.660 -0.000 0.000 0.339 153 W C 0.957 177.348 176.519 -0.213 0.000 1.195 153 W CA 0.077 57.342 57.345 -0.133 0.000 1.324 153 W CB 0.629 30.044 29.460 -0.075 0.000 1.170 153 W HN -0.141 nan 8.180 nan 0.000 0.570 154 K N 3.104 123.534 120.400 0.051 0.000 2.483 154 K HA 0.338 4.658 4.320 -0.000 0.000 0.256 154 K C -0.951 175.561 176.600 -0.146 0.000 0.961 154 K CA -0.881 55.297 56.287 -0.182 0.000 0.873 154 K CB 1.246 33.535 32.500 -0.350 0.000 1.107 154 K HN 0.174 nan 8.250 nan 0.000 0.432 155 V N 4.895 124.657 119.914 -0.254 0.000 2.555 155 V HA 0.243 4.363 4.120 -0.000 0.000 0.286 155 V C 0.720 176.642 176.094 -0.286 0.000 1.044 155 V CA -0.479 61.672 62.300 -0.249 0.000 1.026 155 V CB 0.528 32.144 31.823 -0.344 0.000 0.981 155 V HN 0.523 nan 8.190 nan 0.000 0.480 156 I N 4.577 125.030 120.570 -0.196 0.000 2.342 156 I HA 0.678 4.847 4.170 -0.000 0.000 0.291 156 I C 0.391 176.413 176.117 -0.157 0.000 1.010 156 I CA 0.225 61.404 61.300 -0.202 0.000 1.308 156 I CB 1.185 39.095 38.000 -0.151 0.000 1.400 156 I HN 0.742 nan 8.210 nan 0.000 0.488 157 A N 6.505 129.218 122.820 -0.178 0.000 2.566 157 A HA 0.895 5.215 4.320 -0.000 0.000 0.292 157 A C -1.505 176.013 177.584 -0.110 0.000 1.112 157 A CA -0.525 51.451 52.037 -0.102 0.000 0.707 157 A CB 1.844 20.795 19.000 -0.081 0.000 1.302 157 A HN 0.612 nan 8.150 nan 0.000 0.409 158 I N 0.429 120.970 120.570 -0.048 0.000 2.582 158 I HA 0.387 4.557 4.170 -0.000 0.000 0.292 158 I C -0.824 175.290 176.117 -0.004 0.000 1.066 158 I CA -0.270 61.005 61.300 -0.043 0.000 1.053 158 I CB 1.878 39.862 38.000 -0.026 0.000 1.241 158 I HN 0.691 nan 8.210 nan 0.000 0.421 159 D N 6.565 126.960 120.400 -0.009 0.000 2.487 159 D HA 0.012 4.652 4.640 -0.000 0.000 0.243 159 D C 1.514 177.822 176.300 0.014 0.000 1.154 159 D CA 0.291 54.293 54.000 0.003 0.000 0.876 159 D CB 0.832 41.630 40.800 -0.003 0.000 1.161 159 D HN 0.589 nan 8.370 nan 0.000 0.478 160 I N 1.227 121.808 120.570 0.018 0.000 2.756 160 I HA -0.179 3.991 4.170 -0.000 0.000 0.262 160 I C 0.899 177.023 176.117 0.012 0.000 1.225 160 I CA 0.858 62.167 61.300 0.014 0.000 1.472 160 I CB -0.328 37.679 38.000 0.012 0.000 1.094 160 I HN 0.196 nan 8.210 nan 0.000 0.454 161 N N 0.999 119.708 118.700 0.015 0.000 2.467 161 N HA -0.031 4.709 4.740 -0.000 0.000 0.184 161 N C 0.472 175.992 175.510 0.017 0.000 1.106 161 N CA -0.056 53.004 53.050 0.016 0.000 0.892 161 N CB 0.009 38.509 38.487 0.022 0.000 0.969 161 N HN 0.450 nan 8.380 nan 0.000 0.454 162 D N 1.178 121.590 120.400 0.019 0.000 2.455 162 D HA -0.004 4.636 4.640 -0.000 0.000 0.241 162 D C -1.533 174.775 176.300 0.013 0.000 1.138 162 D CA -1.622 52.394 54.000 0.026 0.000 0.877 162 D CB 1.333 42.160 40.800 0.045 0.000 1.187 162 D HN -0.012 nan 8.370 nan 0.000 0.451 163 P HA -0.127 nan 4.420 nan 0.000 0.217 163 P C 1.302 178.578 177.300 -0.039 0.000 1.148 163 P CA 1.020 64.113 63.100 -0.010 0.000 0.834 163 P CB 0.194 31.890 31.700 -0.007 0.000 0.783 164 L N -2.117 119.078 121.223 -0.047 0.000 2.558 164 L HA 0.092 4.431 4.340 -0.000 0.000 0.225 164 L C 2.315 179.129 176.870 -0.093 0.000 1.128 164 L CA 0.368 55.135 54.840 -0.122 0.000 0.868 164 L CB -0.787 41.183 42.059 -0.149 0.000 1.006 164 L HN -0.066 nan 8.230 nan 0.000 0.454 165 A N 1.516 124.319 122.820 -0.029 0.000 1.903 165 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 165 A C -0.144 177.423 177.584 -0.030 0.000 1.191 165 A CA 1.921 53.950 52.037 -0.014 0.000 0.638 165 A CB -1.796 17.205 19.000 0.001 0.000 0.823 165 A HN 0.281 nan 8.150 nan 0.000 0.451 166 P HA -0.043 nan 4.420 nan 0.000 0.221 166 P C 1.405 178.681 177.300 -0.040 0.000 1.145 166 P CA 2.278 65.359 63.100 -0.031 0.000 0.795 166 P CB -0.121 31.562 31.700 -0.028 0.000 0.775 167 K N -0.651 119.692 120.400 -0.095 0.000 2.426 167 K HA 0.124 4.444 4.320 -0.000 0.000 0.193 167 K C 0.846 177.405 176.600 -0.067 0.000 1.028 167 K CA 0.547 56.760 56.287 -0.124 0.000 1.047 167 K CB -0.780 31.513 32.500 -0.345 0.000 0.821 167 K HN 0.169 nan 8.250 nan 0.000 0.513 168 L N 1.654 122.854 121.223 -0.038 0.000 2.277 168 L HA 0.383 4.723 4.340 -0.000 0.000 0.284 168 L C -0.068 176.828 176.870 0.044 0.000 1.028 168 L CA -0.752 54.113 54.840 0.042 0.000 0.835 168 L CB 1.595 43.690 42.059 0.059 0.000 1.215 168 L HN 0.186 nan 8.230 nan 0.000 0.425 169 N N 0.350 119.086 118.700 0.060 0.000 2.297 169 N HA 0.129 4.869 4.740 -0.000 0.000 0.208 169 N C -0.324 175.216 175.510 0.051 0.000 1.176 169 N CA 0.129 53.208 53.050 0.048 0.000 0.882 169 N CB 1.363 39.875 38.487 0.042 0.000 1.134 169 N HN 0.526 nan 8.380 nan 0.000 0.489 170 D N -0.499 119.937 120.400 0.060 0.000 2.626 170 D HA 0.216 4.856 4.640 -0.000 0.000 0.278 170 D C 0.616 176.948 176.300 0.054 0.000 1.211 170 D CA -0.657 53.373 54.000 0.051 0.000 0.903 170 D CB 1.961 42.788 40.800 0.045 0.000 1.408 170 D HN -0.252 nan 8.370 nan 0.000 0.454 171 I N 1.432 122.024 120.570 0.037 0.000 2.454 171 I HA -0.163 4.006 4.170 -0.000 0.000 0.254 171 I C 1.531 177.676 176.117 0.046 0.000 1.156 171 I CA 1.715 63.032 61.300 0.028 0.000 1.433 171 I CB -0.117 37.886 38.000 0.006 0.000 1.082 171 I HN 0.355 nan 8.210 nan 0.000 0.432 172 E N 0.418 120.648 120.200 0.050 0.000 2.204 172 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 172 E C 1.765 178.420 176.600 0.091 0.000 0.990 172 E CA 1.271 57.704 56.400 0.055 0.000 0.821 172 E CB -0.335 29.390 29.700 0.041 0.000 0.750 172 E HN 0.508 nan 8.360 nan 0.000 0.477 173 D N -0.095 120.383 120.400 0.131 0.000 2.219 173 D HA -0.094 4.545 4.640 -0.000 0.000 0.205 173 D C 1.880 178.378 176.300 0.329 0.000 0.970 173 D CA 0.638 54.781 54.000 0.238 0.000 0.851 173 D CB -0.061 40.891 40.800 0.252 0.000 0.943 173 D HN 0.076 nan 8.370 nan 0.000 0.488 174 V N 1.037 121.090 119.914 0.232 0.000 2.343 174 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 174 V C 2.455 178.721 176.094 0.287 0.000 1.051 174 V CA 1.577 64.034 62.300 0.261 0.000 1.036 174 V CB -0.400 31.453 31.823 0.050 0.000 0.654 174 V HN 0.061 nan 8.190 nan 0.000 0.451 175 E N 0.484 120.780 120.200 0.159 0.000 2.153 175 E HA -0.218 4.131 4.350 -0.000 0.000 0.194 175 E C 2.164 178.811 176.600 0.078 0.000 0.988 175 E CA 1.464 57.932 56.400 0.114 0.000 0.811 175 E CB -0.252 29.484 29.700 0.060 0.000 0.746 175 E HN 0.580 nan 8.360 nan 0.000 0.466 176 K N -1.195 119.230 120.400 0.042 0.000 2.001 176 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 176 K C 1.518 177.955 176.600 -0.273 0.000 1.048 176 K CA 1.501 57.695 56.287 -0.154 0.000 0.932 176 K CB -0.201 32.137 32.500 -0.270 0.000 0.715 176 K HN 0.219 nan 8.250 nan 0.000 0.437 177 Y N -1.492 118.852 120.300 0.072 0.000 2.510 177 Y HA 0.130 4.680 4.550 -0.000 0.000 0.273 177 Y C 0.143 175.845 175.900 -0.329 0.000 1.119 177 Y CA -0.029 58.002 58.100 -0.115 0.000 1.286 177 Y CB 0.655 39.028 38.460 -0.145 0.000 1.061 177 Y HN -0.066 nan 8.280 nan 0.000 0.542 178 F N 1.061 121.096 119.950 0.142 0.000 2.597 178 F HA 0.360 4.887 4.527 -0.000 0.000 0.336 178 F C -2.578 173.261 175.800 0.066 0.000 1.432 178 F CA -3.180 54.881 58.000 0.101 0.000 1.120 178 F CB 0.106 39.165 39.000 0.098 0.000 1.253 178 F HN -0.205 nan 8.300 nan 0.000 0.546 179 P HA 0.162 nan 4.420 nan 0.000 0.264 179 P C 1.006 178.373 177.300 0.112 0.000 1.193 179 P CA 1.145 64.306 63.100 0.102 0.000 0.763 179 P CB 1.264 32.990 31.700 0.044 0.000 0.810 180 G N 2.313 111.173 108.800 0.101 0.000 2.217 180 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.246 180 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.246 180 G C 0.624 175.596 174.900 0.120 0.000 0.990 180 G CA 0.277 45.437 45.100 0.099 0.000 0.627 180 G HN 0.539 nan 8.290 nan 0.000 0.522 181 L N 0.907 122.218 121.223 0.147 0.000 2.027 181 L HA 0.291 4.631 4.340 -0.000 0.000 0.206 181 L C 2.746 179.685 176.870 0.115 0.000 1.074 181 L CA 2.540 57.465 54.840 0.143 0.000 0.745 181 L CB -0.566 41.595 42.059 0.170 0.000 0.898 181 L HN 0.408 nan 8.230 nan 0.000 0.433 182 L N -0.847 120.428 121.223 0.086 0.000 2.046 182 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 182 L C 2.780 179.674 176.870 0.040 0.000 1.077 182 L CA 1.413 56.283 54.840 0.051 0.000 0.747 182 L CB -0.575 41.493 42.059 0.017 0.000 0.896 182 L HN 0.291 nan 8.230 nan 0.000 0.432 183 R N 0.337 120.865 120.500 0.047 0.000 2.091 183 R HA -0.197 4.143 4.340 -0.000 0.000 0.238 183 R C 2.339 178.689 176.300 0.083 0.000 1.136 183 R CA 1.558 57.684 56.100 0.043 0.000 0.959 183 R CB -0.255 30.076 30.300 0.052 0.000 0.856 183 R HN 0.356 nan 8.270 nan 0.000 0.437 184 A N -0.259 122.633 122.820 0.120 0.000 1.933 184 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 184 A C 2.117 179.780 177.584 0.131 0.000 1.175 184 A CA 1.949 54.083 52.037 0.161 0.000 0.628 184 A CB -0.711 18.412 19.000 0.205 0.000 0.814 184 A HN 0.444 nan 8.150 nan 0.000 0.444 185 T N 0.346 115.000 114.554 0.167 0.000 2.746 185 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 185 T C 2.000 176.918 174.700 0.364 0.000 1.039 185 T CA 1.260 63.545 62.100 0.310 0.000 1.142 185 T CB -0.456 68.587 68.868 0.291 0.000 0.866 185 T HN 0.677 nan 8.240 nan 0.000 0.444 186 N N 1.080 119.857 118.700 0.129 0.000 2.069 186 N HA -0.203 4.537 4.740 -0.000 0.000 0.191 186 N C 1.990 177.645 175.510 0.241 0.000 1.031 186 N CA 1.766 54.804 53.050 -0.019 0.000 0.852 186 N CB -0.132 38.218 38.487 -0.227 0.000 1.018 186 N HN 0.582 nan 8.380 nan 0.000 0.423 187 E N -0.503 119.809 120.200 0.187 0.000 2.051 187 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 187 E C 1.983 178.695 176.600 0.187 0.000 0.991 187 E CA 1.165 57.677 56.400 0.187 0.000 0.799 187 E CB -0.432 29.377 29.700 0.180 0.000 0.748 187 E HN 0.502 nan 8.360 nan 0.000 0.449 188 W N 0.030 121.287 121.300 -0.072 0.000 2.333 188 W HA -0.201 4.459 4.660 -0.001 0.000 0.316 188 W C 1.831 178.215 176.519 -0.226 0.000 1.215 188 W CA 1.819 58.986 57.345 -0.296 0.000 1.278 188 W CB -0.397 28.722 29.460 -0.568 0.000 1.154 188 W HN 0.091 nan 8.180 nan 0.000 0.486 189 F N 0.081 120.324 119.950 0.489 0.000 2.407 189 F HA -0.023 4.504 4.527 -0.000 0.000 0.299 189 F C 2.442 178.436 175.800 0.324 0.000 1.097 189 F CA 1.259 59.508 58.000 0.414 0.000 1.422 189 F CB -0.548 38.687 39.000 0.391 0.000 1.067 189 F HN -0.244 nan 8.300 nan 0.000 0.539 190 R N 0.494 121.246 120.500 0.420 0.000 2.081 190 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 190 R C 2.101 178.449 176.300 0.080 0.000 1.131 190 R CA 1.874 58.118 56.100 0.239 0.000 0.960 190 R CB -0.423 30.023 30.300 0.243 0.000 0.856 190 R HN 0.430 nan 8.270 nan 0.000 0.436 191 I N -2.101 118.473 120.570 0.005 0.000 3.941 191 I HA 0.038 4.208 4.170 -0.000 0.000 0.321 191 I C 1.652 177.611 176.117 -0.264 0.000 1.284 191 I CA -0.035 61.197 61.300 -0.114 0.000 1.226 191 I CB -0.088 37.860 38.000 -0.086 0.000 1.045 191 I HN 0.026 nan 8.210 nan 0.000 0.420 192 Y N 1.974 121.924 120.300 -0.583 0.000 2.497 192 Y HA 0.132 4.682 4.550 -0.000 0.000 0.292 192 Y C 1.683 177.260 175.900 -0.537 0.000 1.137 192 Y CA 0.698 58.277 58.100 -0.868 0.000 1.285 192 Y CB -0.733 36.727 38.460 -1.667 0.000 0.991 192 Y HN 0.061 nan 8.280 nan 0.000 0.556 193 K N 0.247 120.164 120.400 -0.805 0.000 2.358 193 K HA 0.271 4.591 4.320 -0.000 0.000 0.200 193 K C 1.473 177.839 176.600 -0.391 0.000 1.030 193 K CA 0.108 56.005 56.287 -0.649 0.000 1.097 193 K CB 0.197 32.261 32.500 -0.727 0.000 0.862 193 K HN 0.369 nan 8.250 nan 0.000 0.534 194 I N 1.890 122.265 120.570 -0.325 0.000 2.208 194 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 194 I C -0.941 175.027 176.117 -0.249 0.000 1.097 194 I CA 1.274 62.439 61.300 -0.225 0.000 1.363 194 I CB -0.943 36.964 38.000 -0.156 0.000 1.051 194 I HN 0.021 nan 8.210 nan 0.000 0.413 195 P HA -0.114 nan 4.420 nan 0.000 0.225 195 P C 0.478 177.553 177.300 -0.375 0.000 1.148 195 P CA 1.194 63.962 63.100 -0.554 0.000 0.779 195 P CB -0.049 30.960 31.700 -1.150 0.000 0.780 196 D N -1.635 118.592 120.400 -0.288 0.000 2.328 196 D HA 0.170 4.810 4.640 -0.000 0.000 0.221 196 D C 1.436 177.653 176.300 -0.139 0.000 1.072 196 D CA 0.519 54.404 54.000 -0.191 0.000 0.850 196 D CB -0.302 40.382 40.800 -0.193 0.000 0.922 196 D HN 0.094 nan 8.370 nan 0.000 0.516 197 G N 1.213 109.931 108.800 -0.136 0.000 2.137 197 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.237 197 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.237 197 G C 0.260 175.099 174.900 -0.101 0.000 1.002 197 G CA -0.044 44.999 45.100 -0.094 0.000 0.702 197 G HN 0.296 nan 8.290 nan 0.000 0.515 198 K N 0.315 120.632 120.400 -0.138 0.000 2.139 198 K HA 0.588 4.908 4.320 -0.000 0.000 0.243 198 K C -2.250 174.273 176.600 -0.129 0.000 0.983 198 K CA -2.005 54.200 56.287 -0.136 0.000 0.890 198 K CB 1.436 33.830 32.500 -0.177 0.000 1.090 198 K HN 0.015 nan 8.250 nan 0.000 0.445 199 P HA 0.055 nan 4.420 nan 0.000 0.274 199 P C -0.638 176.601 177.300 -0.101 0.000 1.256 199 P CA -0.212 62.835 63.100 -0.088 0.000 0.795 199 P CB 0.133 31.791 31.700 -0.070 0.000 1.038 200 E N 1.284 121.442 120.200 -0.071 0.000 2.442 200 E HA 0.020 4.370 4.350 -0.000 0.000 0.262 200 E C 0.315 176.884 176.600 -0.052 0.000 1.004 200 E CA -0.066 56.303 56.400 -0.053 0.000 0.928 200 E CB -0.535 29.154 29.700 -0.018 0.000 0.937 200 E HN 0.390 nan 8.360 nan 0.000 0.446 201 N N 0.929 119.607 118.700 -0.038 0.000 2.405 201 N HA 0.362 5.101 4.740 -0.000 0.000 0.269 201 N C -0.057 175.426 175.510 -0.045 0.000 1.249 201 N CA -0.239 52.775 53.050 -0.061 0.000 0.974 201 N CB 0.851 39.306 38.487 -0.054 0.000 1.204 201 N HN 0.698 nan 8.380 nan 0.000 0.565 202 Q N -0.583 119.137 119.800 -0.133 0.000 2.495 202 Q HA 0.535 4.875 4.340 -0.000 0.000 0.287 202 Q C -1.385 174.471 176.000 -0.239 0.000 1.078 202 Q CA -0.606 55.152 55.803 -0.074 0.000 0.793 202 Q CB 2.074 30.769 28.738 -0.073 0.000 1.459 202 Q HN 0.390 nan 8.270 nan 0.000 0.422 203 F N 0.250 120.155 119.950 -0.075 0.000 2.551 203 F HA 0.623 5.150 4.527 -0.000 0.000 0.316 203 F C 0.175 175.865 175.800 -0.183 0.000 1.089 203 F CA -0.778 57.150 58.000 -0.121 0.000 0.915 203 F CB 1.702 40.671 39.000 -0.052 0.000 1.186 203 F HN 0.640 nan 8.300 nan 0.000 0.456 204 A N 1.817 124.546 122.820 -0.152 0.000 2.366 204 A HA 0.479 4.799 4.320 -0.000 0.000 0.250 204 A C 0.037 177.459 177.584 -0.270 0.000 1.099 204 A CA -0.264 51.525 52.037 -0.413 0.000 0.794 204 A CB -0.451 18.022 19.000 -0.878 0.000 1.056 204 A HN 0.947 nan 8.150 nan 0.000 0.499 205 F N -0.623 119.340 119.950 0.021 0.000 3.093 205 F HA -0.265 4.262 4.527 -0.000 0.000 0.287 205 F C 1.114 176.916 175.800 0.003 0.000 0.882 205 F CA 0.649 58.655 58.000 0.009 0.000 1.063 205 F CB -2.431 36.560 39.000 -0.015 0.000 1.097 205 F HN 0.623 nan 8.300 nan 0.000 0.604 206 S N -1.028 114.737 115.700 0.109 0.000 3.521 206 S HA -0.084 4.386 4.470 -0.000 0.000 0.362 206 S C 1.460 176.080 174.600 0.032 0.000 1.044 206 S CA 1.430 59.672 58.200 0.071 0.000 1.091 206 S CB -1.480 61.756 63.200 0.059 0.000 0.908 206 S HN 2.145 nan 8.310 nan 0.000 0.473 207 G N 0.144 108.960 108.800 0.027 0.000 2.162 207 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.260 207 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.260 207 G C -0.211 174.593 174.900 -0.161 0.000 0.976 207 G CA 0.488 45.447 45.100 -0.234 0.000 0.655 207 G HN 0.827 nan 8.290 nan 0.000 0.533 208 E N 0.680 120.883 120.200 0.006 0.000 2.465 208 E HA 0.402 4.752 4.350 -0.000 0.000 0.260 208 E C 0.852 177.438 176.600 -0.023 0.000 0.980 208 E CA 0.232 56.627 56.400 -0.007 0.000 0.927 208 E CB 0.320 30.026 29.700 0.010 0.000 0.934 208 E HN 0.764 nan 8.360 nan 0.000 0.459 209 A N 6.231 129.020 122.820 -0.053 0.000 2.376 209 A HA 0.144 4.464 4.320 -0.000 0.000 0.298 209 A C -0.091 177.445 177.584 -0.080 0.000 1.271 209 A CA -0.523 51.486 52.037 -0.045 0.000 0.926 209 A CB 0.260 19.236 19.000 -0.041 0.000 1.141 209 A HN 0.444 nan 8.150 nan 0.000 0.539 210 K N 1.927 122.244 120.400 -0.138 0.000 2.276 210 K HA 0.059 4.379 4.320 -0.000 0.000 0.259 210 K C 0.587 177.137 176.600 -0.083 0.000 1.001 210 K CA -0.206 55.935 56.287 -0.242 0.000 0.927 210 K CB 0.532 32.630 32.500 -0.670 0.000 0.969 210 K HN 0.926 nan 8.250 nan 0.000 0.490 211 N N 0.324 119.009 118.700 -0.024 0.000 2.366 211 N HA -0.009 4.731 4.740 -0.000 0.000 0.277 211 N C 0.767 176.311 175.510 0.058 0.000 1.275 211 N CA -0.093 52.972 53.050 0.025 0.000 0.964 211 N CB 0.400 38.905 38.487 0.031 0.000 1.167 211 N HN 0.485 nan 8.380 nan 0.000 0.568 212 K N -0.108 120.322 120.400 0.049 0.000 2.032 212 K HA -0.213 4.107 4.320 -0.000 0.000 0.209 212 K C 1.723 178.360 176.600 0.062 0.000 1.048 212 K CA 1.491 57.811 56.287 0.055 0.000 0.927 212 K CB -0.164 32.368 32.500 0.053 0.000 0.712 212 K HN 0.609 nan 8.250 nan 0.000 0.441 213 K N -0.394 120.040 120.400 0.057 0.000 2.063 213 K HA -0.227 4.092 4.320 -0.000 0.000 0.208 213 K C 2.087 178.703 176.600 0.027 0.000 1.048 213 K CA 1.673 57.982 56.287 0.036 0.000 0.928 213 K CB -0.312 32.203 32.500 0.025 0.000 0.713 213 K HN 0.245 nan 8.250 nan 0.000 0.442 214 Y N 0.527 120.792 120.300 -0.058 0.000 2.145 214 Y HA -0.264 4.286 4.550 -0.000 0.000 0.286 214 Y C 2.190 178.000 175.900 -0.149 0.000 1.145 214 Y CA 1.685 59.726 58.100 -0.098 0.000 1.148 214 Y CB -0.181 38.218 38.460 -0.100 0.000 0.981 214 Y HN 0.238 nan 8.280 nan 0.000 0.507 215 A N 0.099 122.974 122.820 0.091 0.000 1.883 215 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 215 A C 2.193 179.739 177.584 -0.063 0.000 1.186 215 A CA 1.895 53.918 52.037 -0.024 0.000 0.624 215 A CB -1.149 17.844 19.000 -0.011 0.000 0.822 215 A HN 0.540 nan 8.150 nan 0.000 0.444 216 L N -0.772 120.452 121.223 0.001 0.000 2.083 216 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 216 L C 2.378 179.242 176.870 -0.011 0.000 1.083 216 L CA 1.703 56.570 54.840 0.045 0.000 0.752 216 L CB -0.673 41.443 42.059 0.094 0.000 0.899 216 L HN 0.403 nan 8.230 nan 0.000 0.433 217 D N 0.372 120.722 120.400 -0.083 0.000 2.097 217 D HA -0.185 4.455 4.640 -0.000 0.000 0.195 217 D C 2.104 178.313 176.300 -0.152 0.000 0.989 217 D CA 1.182 55.103 54.000 -0.132 0.000 0.827 217 D CB 0.171 40.821 40.800 -0.251 0.000 0.966 217 D HN 0.064 nan 8.370 nan 0.000 0.456 218 I N 0.495 120.916 120.570 -0.250 0.000 2.353 218 I HA -0.158 4.012 4.170 -0.000 0.000 0.248 218 I C 2.023 178.021 176.117 -0.198 0.000 1.119 218 I CA 0.496 61.590 61.300 -0.343 0.000 1.417 218 I CB -0.912 36.600 38.000 -0.813 0.000 1.078 218 I HN 0.100 nan 8.210 nan 0.000 0.421 219 I N 1.165 121.644 120.570 -0.152 0.000 2.163 219 I HA -0.277 3.893 4.170 -0.000 0.000 0.243 219 I C 2.547 178.681 176.117 0.029 0.000 1.085 219 I CA 1.261 62.511 61.300 -0.084 0.000 1.347 219 I CB -1.271 36.615 38.000 -0.191 0.000 1.044 219 I HN 0.259 nan 8.210 nan 0.000 0.408 220 K N 0.711 121.147 120.400 0.060 0.000 2.044 220 K HA -0.269 4.051 4.320 -0.000 0.000 0.210 220 K C 2.204 178.895 176.600 0.152 0.000 1.049 220 K CA 1.964 58.337 56.287 0.142 0.000 0.927 220 K CB -0.243 32.321 32.500 0.107 0.000 0.713 220 K HN 0.383 nan 8.250 nan 0.000 0.443 221 E N 0.010 120.258 120.200 0.080 0.000 2.070 221 E HA -0.223 4.127 4.350 -0.000 0.000 0.197 221 E C 1.758 178.457 176.600 0.165 0.000 1.004 221 E CA 2.212 58.669 56.400 0.095 0.000 0.805 221 E CB -0.215 29.520 29.700 0.058 0.000 0.744 221 E HN 0.589 nan 8.360 nan 0.000 0.451 222 T N -2.009 112.650 114.554 0.175 0.000 2.951 222 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 222 T C 1.972 176.889 174.700 0.361 0.000 1.073 222 T CA 1.399 63.657 62.100 0.262 0.000 1.134 222 T CB -0.534 68.466 68.868 0.219 0.000 0.884 222 T HN 0.331 nan 8.240 nan 0.000 0.479 223 H N 1.257 120.449 119.070 0.204 0.000 2.357 223 H HA -0.076 4.480 4.556 -0.000 0.000 0.301 223 H C 1.492 177.026 175.328 0.344 0.000 1.082 223 H CA 1.510 57.710 56.048 0.252 0.000 1.342 223 H CB -0.019 29.838 29.762 0.158 0.000 1.389 223 H HN 0.311 nan 8.280 nan 0.000 0.511 224 D N -0.031 120.493 120.400 0.207 0.000 2.144 224 D HA -0.106 4.534 4.640 -0.000 0.000 0.199 224 D C 2.336 178.723 176.300 0.146 0.000 0.984 224 D CA 0.898 54.966 54.000 0.112 0.000 0.834 224 D CB -0.194 40.671 40.800 0.108 0.000 0.955 224 D HN 0.259 nan 8.370 nan 0.000 0.465 225 S N 0.008 115.853 115.700 0.243 0.000 2.368 225 S HA -0.163 4.307 4.470 -0.000 0.000 0.225 225 S C 1.651 176.506 174.600 0.425 0.000 1.030 225 S CA 0.855 59.255 58.200 0.334 0.000 0.999 225 S CB -0.379 63.047 63.200 0.375 0.000 0.844 225 S HN 0.478 nan 8.310 nan 0.000 0.459 226 W N 2.589 124.036 121.300 0.245 0.000 2.358 226 W HA -0.086 4.574 4.660 -0.000 0.000 0.303 226 W C 1.875 178.352 176.519 -0.070 0.000 1.208 226 W CA 1.180 58.588 57.345 0.105 0.000 1.274 226 W CB -0.184 29.370 29.460 0.156 0.000 1.138 226 W HN 0.134 nan 8.180 nan 0.000 0.515 227 K N -0.060 120.284 120.400 -0.094 0.000 2.103 227 K HA -0.307 4.013 4.320 -0.000 0.000 0.207 227 K C 2.137 178.518 176.600 -0.366 0.000 1.048 227 K CA 1.996 58.067 56.287 -0.361 0.000 0.930 227 K CB -0.497 31.913 32.500 -0.150 0.000 0.716 227 K HN 0.364 nan 8.250 nan 0.000 0.444 228 Q N 0.996 120.684 119.800 -0.187 0.000 2.079 228 Q HA -0.173 4.167 4.340 -0.000 0.000 0.200 228 Q C 2.179 178.043 176.000 -0.227 0.000 0.974 228 Q CA 1.103 56.824 55.803 -0.136 0.000 0.840 228 Q CB -0.056 28.679 28.738 -0.004 0.000 0.898 228 Q HN 0.224 nan 8.270 nan 0.000 0.430 229 L N 0.496 121.540 121.223 -0.299 0.000 1.994 229 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 229 L C 2.159 178.658 176.870 -0.618 0.000 1.071 229 L CA 1.609 56.157 54.840 -0.487 0.000 0.745 229 L CB -0.625 40.962 42.059 -0.786 0.000 0.892 229 L HN 0.410 nan 8.230 nan 0.000 0.431 230 I N -0.160 119.877 120.570 -0.888 0.000 2.676 230 I HA -0.057 4.113 4.170 -0.000 0.000 0.259 230 I C 2.198 177.980 176.117 -0.558 0.000 1.194 230 I CA 1.188 61.945 61.300 -0.906 0.000 1.473 230 I CB -0.559 36.598 38.000 -1.405 0.000 1.096 230 I HN 0.311 nan 8.210 nan 0.000 0.443 231 A N -0.035 122.515 122.820 -0.451 0.000 2.206 231 A HA 0.340 4.660 4.320 -0.000 0.000 0.211 231 A C 1.895 179.347 177.584 -0.220 0.000 1.158 231 A CA 0.655 52.521 52.037 -0.284 0.000 0.761 231 A CB -1.056 17.809 19.000 -0.225 0.000 0.801 231 A HN 0.753 nan 8.150 nan 0.000 0.473 232 G N -0.877 107.774 108.800 -0.247 0.000 2.147 232 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.244 232 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.244 232 G C 0.607 175.431 174.900 -0.125 0.000 1.005 232 G CA 0.569 45.562 45.100 -0.179 0.000 0.713 232 G HN 0.363 nan 8.290 nan 0.000 0.515 233 K N 0.155 120.481 120.400 -0.124 0.000 2.374 233 K HA 0.267 4.587 4.320 -0.000 0.000 0.202 233 K C 1.177 177.762 176.600 -0.026 0.000 1.040 233 K CA 0.360 56.605 56.287 -0.070 0.000 1.085 233 K CB 0.826 33.284 32.500 -0.070 0.000 0.873 233 K HN 0.400 nan 8.250 nan 0.000 0.539 234 S N 1.424 117.115 115.700 -0.016 0.000 2.562 234 S HA 0.007 4.477 4.470 -0.000 0.000 0.281 234 S C 1.479 176.120 174.600 0.068 0.000 1.333 234 S CA 0.118 58.367 58.200 0.082 0.000 1.052 234 S CB 0.803 64.100 63.200 0.161 0.000 0.884 234 S HN 0.400 nan 8.310 nan 0.000 0.506 235 S N 2.186 117.938 115.700 0.087 0.000 2.447 235 S HA -0.020 4.450 4.470 -0.000 0.000 0.233 235 S C 0.230 174.878 174.600 0.079 0.000 1.006 235 S CA 0.881 59.119 58.200 0.064 0.000 0.957 235 S CB -0.183 63.048 63.200 0.052 0.000 0.773 235 S HN 0.785 nan 8.310 nan 0.000 0.507 236 D N 0.408 120.887 120.400 0.132 0.000 2.333 236 D HA 0.202 4.842 4.640 -0.000 0.000 0.225 236 D C 0.128 176.567 176.300 0.231 0.000 1.345 236 D CA -0.008 54.076 54.000 0.140 0.000 0.971 236 D CB 1.209 42.083 40.800 0.123 0.000 1.451 236 D HN 0.126 nan 8.370 nan 0.000 0.561 237 S N 2.347 118.129 115.700 0.137 0.000 2.631 237 S HA 0.006 4.476 4.470 -0.000 0.000 0.217 237 S C 0.709 175.390 174.600 0.135 0.000 0.958 237 S CA -0.265 57.987 58.200 0.087 0.000 0.920 237 S CB -0.120 63.030 63.200 -0.083 0.000 0.776 237 S HN 0.447 nan 8.310 nan 0.000 0.517 238 K N 0.625 121.126 120.400 0.168 0.000 3.016 238 K HA -0.189 4.131 4.320 -0.000 0.000 0.262 238 K C 0.926 177.598 176.600 0.120 0.000 1.043 238 K CA 0.681 57.068 56.287 0.166 0.000 0.761 238 K CB -2.688 29.965 32.500 0.256 0.000 1.230 238 K HN 1.191 nan 8.250 nan 0.000 0.485 239 G N 0.353 109.199 108.800 0.077 0.000 2.203 239 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.263 239 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.263 239 G C 0.385 175.324 174.900 0.065 0.000 1.012 239 G CA 0.525 45.660 45.100 0.058 0.000 0.749 239 G HN 0.498 nan 8.290 nan 0.000 0.512 240 I N 0.726 121.336 120.570 0.067 0.000 2.648 240 I HA 0.067 4.237 4.170 -0.000 0.000 0.284 240 I C 0.586 176.733 176.117 0.049 0.000 1.153 240 I CA -0.176 61.176 61.300 0.086 0.000 1.426 240 I CB 0.562 38.596 38.000 0.057 0.000 1.381 240 I HN 0.023 nan 8.210 nan 0.000 0.571 241 D N 7.158 127.621 120.400 0.105 0.000 2.338 241 D HA 0.135 4.775 4.640 -0.000 0.000 0.255 241 D C 0.508 176.885 176.300 0.129 0.000 1.237 241 D CA 0.063 54.117 54.000 0.090 0.000 0.883 241 D CB 0.957 41.821 40.800 0.107 0.000 1.087 241 D HN 0.406 nan 8.370 nan 0.000 0.485 242 L N 2.855 124.055 121.223 -0.038 0.000 2.611 242 L HA 0.083 4.423 4.340 -0.000 0.000 0.229 242 L C 0.917 177.696 176.870 -0.152 0.000 1.137 242 L CA -0.048 54.635 54.840 -0.262 0.000 0.901 242 L CB -0.065 41.775 42.059 -0.365 0.000 1.098 242 L HN 0.215 nan 8.230 nan 0.000 0.456 243 T N 2.842 117.402 114.554 0.009 0.000 2.908 243 T HA 0.064 4.414 4.350 -0.000 0.000 0.301 243 T C 0.223 174.994 174.700 0.118 0.000 1.019 243 T CA 0.203 62.328 62.100 0.043 0.000 1.152 243 T CB -0.022 68.879 68.868 0.055 0.000 0.966 243 T HN 0.469 nan 8.240 nan 0.000 0.540 244 N N 0.748 119.507 118.700 0.097 0.000 2.494 244 N HA 0.339 5.079 4.740 -0.000 0.000 0.270 244 N C 0.026 175.612 175.510 0.127 0.000 1.285 244 N CA -0.885 52.264 53.050 0.164 0.000 0.812 244 N CB 1.968 40.578 38.487 0.205 0.000 1.557 244 N HN 0.380 nan 8.380 nan 0.000 0.487 245 V N -3.232 116.769 119.914 0.146 0.000 3.528 245 V HA 0.263 4.383 4.120 -0.000 0.000 0.294 245 V C 1.107 177.362 176.094 0.268 0.000 1.404 245 V CA 1.156 63.501 62.300 0.074 0.000 1.065 245 V CB -0.533 31.312 31.823 0.036 0.000 0.904 245 V HN 0.937 nan 8.190 nan 0.000 0.435 246 T N -2.216 112.552 114.554 0.357 0.000 3.058 246 T HA 0.427 4.777 4.350 -0.000 0.000 0.278 246 T C 0.349 175.178 174.700 0.214 0.000 0.974 246 T CA 0.054 62.342 62.100 0.313 0.000 0.893 246 T CB -0.114 68.882 68.868 0.214 0.000 1.138 246 T HN 0.349 nan 8.240 nan 0.000 0.529 247 L N 2.862 124.213 121.223 0.213 0.000 2.504 247 L HA 0.417 4.757 4.340 -0.000 0.000 0.249 247 L C -1.751 174.926 176.870 -0.322 0.000 1.120 247 L CA -2.287 52.556 54.840 0.004 0.000 0.997 247 L CB 1.233 43.349 42.059 0.094 0.000 1.349 247 L HN -0.048 nan 8.230 nan 0.000 0.439 248 P HA -0.159 nan 4.420 nan 0.000 0.219 248 P C 0.447 177.455 177.300 -0.486 0.000 1.146 248 P CA 1.112 63.498 63.100 -1.189 0.000 0.808 248 P CB 0.385 31.576 31.700 -0.848 0.000 0.779 249 D N -0.245 119.990 120.400 -0.274 0.000 2.336 249 D HA 0.006 4.646 4.640 -0.000 0.000 0.229 249 D C 0.836 177.059 176.300 -0.128 0.000 1.061 249 D CA 0.613 54.517 54.000 -0.160 0.000 0.875 249 D CB -0.226 40.503 40.800 -0.118 0.000 0.904 249 D HN 0.311 nan 8.370 nan 0.000 0.525 250 T N -2.420 112.060 114.554 -0.124 0.000 2.902 250 T HA 0.355 4.705 4.350 -0.000 0.000 0.283 250 T C -1.889 172.778 174.700 -0.055 0.000 1.009 250 T CA -1.794 60.239 62.100 -0.112 0.000 1.051 250 T CB 2.353 71.137 68.868 -0.140 0.000 0.999 250 T HN -0.318 nan 8.240 nan 0.000 0.474 251 P HA -0.033 nan 4.420 nan 0.000 0.219 251 P C 1.232 178.521 177.300 -0.018 0.000 1.146 251 P CA 1.005 64.078 63.100 -0.044 0.000 0.808 251 P CB -0.168 31.489 31.700 -0.072 0.000 0.779 252 T N -6.218 108.317 114.554 -0.033 0.000 3.145 252 T HA 0.081 4.431 4.350 -0.000 0.000 0.255 252 T C 0.287 175.014 174.700 0.044 0.000 1.039 252 T CA -0.594 61.494 62.100 -0.020 0.000 0.928 252 T CB -1.048 67.770 68.868 -0.083 0.000 1.029 252 T HN -0.072 nan 8.240 nan 0.000 0.554 253 Y N 2.603 122.872 120.300 -0.052 0.000 2.712 253 Y HA 0.382 4.931 4.550 -0.000 0.000 0.333 253 Y C 0.224 176.118 175.900 -0.009 0.000 1.225 253 Y CA -0.260 57.827 58.100 -0.022 0.000 1.499 253 Y CB 0.370 38.819 38.460 -0.019 0.000 1.288 253 Y HN 0.231 nan 8.280 nan 0.000 0.575 254 S N 6.337 121.765 115.700 -0.454 0.000 2.382 254 S HA 0.224 4.694 4.470 -0.000 0.000 0.228 254 S C 0.315 174.661 174.600 -0.423 0.000 0.996 254 S CA -0.831 57.128 58.200 -0.402 0.000 1.094 254 S CB 0.438 63.541 63.200 -0.162 0.000 1.209 254 S HN 0.913 nan 8.310 nan 0.000 0.420 255 K N 2.243 122.319 120.400 -0.540 0.000 2.103 255 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 255 K C 2.172 178.679 176.600 -0.154 0.000 1.048 255 K CA 1.493 57.602 56.287 -0.298 0.000 0.930 255 K CB -0.197 32.173 32.500 -0.216 0.000 0.716 255 K HN 0.703 nan 8.250 nan 0.000 0.444 256 A N 1.213 123.950 122.820 -0.138 0.000 2.024 256 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 256 A C 2.250 179.795 177.584 -0.066 0.000 1.164 256 A CA 1.738 53.725 52.037 -0.084 0.000 0.643 256 A CB -0.556 18.401 19.000 -0.071 0.000 0.806 256 A HN 0.373 nan 8.150 nan 0.000 0.451 257 A N -0.608 122.171 122.820 -0.069 0.000 1.978 257 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 257 A C 2.436 180.000 177.584 -0.034 0.000 1.170 257 A CA 2.160 54.175 52.037 -0.038 0.000 0.636 257 A CB -0.875 18.112 19.000 -0.021 0.000 0.810 257 A HN 0.589 nan 8.150 nan 0.000 0.448 258 S N -0.243 115.434 115.700 -0.038 0.000 2.368 258 S HA -0.170 4.300 4.470 -0.000 0.000 0.225 258 S C 1.564 176.127 174.600 -0.062 0.000 1.030 258 S CA 1.553 59.729 58.200 -0.040 0.000 0.999 258 S CB -0.507 62.681 63.200 -0.021 0.000 0.844 258 S HN 0.599 nan 8.310 nan 0.000 0.459 259 D N 1.421 121.790 120.400 -0.053 0.000 2.218 259 D HA 0.015 4.655 4.640 -0.000 0.000 0.204 259 D C 1.920 178.185 176.300 -0.058 0.000 0.976 259 D CA 1.095 55.064 54.000 -0.052 0.000 0.853 259 D CB -0.427 40.349 40.800 -0.041 0.000 0.939 259 D HN 0.525 nan 8.370 nan 0.000 0.481 260 A N 0.523 123.308 122.820 -0.058 0.000 2.167 260 A HA -0.005 4.314 4.320 -0.000 0.000 0.214 260 A C 0.972 178.509 177.584 -0.078 0.000 1.151 260 A CA 0.045 52.050 52.037 -0.052 0.000 0.735 260 A CB -0.117 18.863 19.000 -0.033 0.000 0.802 260 A HN 0.036 nan 8.150 nan 0.000 0.467 261 I N 1.318 121.807 120.570 -0.136 0.000 2.496 261 I HA 0.204 4.374 4.170 -0.000 0.000 0.285 261 I C -2.170 173.834 176.117 -0.188 0.000 1.080 261 I CA -2.844 58.309 61.300 -0.246 0.000 1.404 261 I CB -0.169 37.534 38.000 -0.496 0.000 1.403 261 I HN 0.014 nan 8.210 nan 0.000 0.539 262 P HA 0.184 nan 4.420 nan 0.000 0.270 262 P C -2.420 174.823 177.300 -0.095 0.000 1.223 262 P CA -0.827 62.222 63.100 -0.085 0.000 0.785 262 P CB -0.466 31.212 31.700 -0.037 0.000 0.923 263 P HA 0.082 nan 4.420 nan 0.000 0.272 263 P C -0.594 176.697 177.300 -0.015 0.000 1.240 263 P CA -0.221 62.857 63.100 -0.036 0.000 0.791 263 P CB 0.267 31.957 31.700 -0.018 0.000 0.978 264 A N 1.889 124.709 122.820 0.000 0.000 2.565 264 A HA 0.251 4.571 4.320 -0.000 0.000 0.237 264 A C 0.778 178.383 177.584 0.034 0.000 1.053 264 A CA 0.597 52.652 52.037 0.030 0.000 0.755 264 A CB -0.816 18.204 19.000 0.034 0.000 0.980 264 A HN 0.552 nan 8.150 nan 0.000 0.506 265 S N 2.343 118.074 115.700 0.052 0.000 2.399 265 S HA 0.349 4.819 4.470 -0.000 0.000 0.198 265 S C -0.390 174.250 174.600 0.068 0.000 1.294 265 S CA -0.451 57.781 58.200 0.052 0.000 1.237 265 S CB -0.381 62.849 63.200 0.050 0.000 1.286 265 S HN 0.849 nan 8.310 nan 0.000 0.404 266 L N 2.319 123.582 121.223 0.067 0.000 2.462 266 L HA 0.416 4.756 4.340 -0.000 0.000 0.272 266 L C -0.316 176.593 176.870 0.065 0.000 1.166 266 L CA 0.290 55.178 54.840 0.080 0.000 0.880 266 L CB 0.407 42.509 42.059 0.072 0.000 1.142 266 L HN 0.391 nan 8.230 nan 0.000 0.473 267 K N 4.241 124.685 120.400 0.072 0.000 2.281 267 K HA 0.657 4.977 4.320 -0.000 0.000 0.242 267 K C -0.479 176.145 176.600 0.040 0.000 0.971 267 K CA -0.916 55.401 56.287 0.051 0.000 0.834 267 K CB 1.686 34.216 32.500 0.050 0.000 1.181 267 K HN 0.715 nan 8.250 nan 0.000 0.435 268 A N 1.576 124.411 122.820 0.026 0.000 2.555 268 A HA -0.004 4.316 4.320 -0.000 0.000 0.233 268 A C -0.487 177.097 177.584 0.001 0.000 1.060 268 A CA 0.020 52.065 52.037 0.014 0.000 0.759 268 A CB -0.197 18.810 19.000 0.012 0.000 0.995 268 A HN 0.653 nan 8.150 nan 0.000 0.506 269 D N 0.948 121.341 120.400 -0.012 0.000 2.533 269 D HA 0.342 4.981 4.640 -0.000 0.000 0.236 269 D C 0.671 176.958 176.300 -0.022 0.000 1.137 269 D CA 1.443 55.420 54.000 -0.039 0.000 0.867 269 D CB 0.487 41.269 40.800 -0.031 0.000 1.170 269 D HN 0.752 nan 8.370 nan 0.000 0.474 270 A N 3.974 126.777 122.820 -0.029 0.000 2.351 270 A HA 0.492 4.812 4.320 -0.000 0.000 0.257 270 A C -2.113 175.473 177.584 0.004 0.000 1.087 270 A CA -1.113 50.922 52.037 -0.004 0.000 0.798 270 A CB -0.005 18.998 19.000 0.006 0.000 1.033 270 A HN 0.361 nan 8.150 nan 0.000 0.488 271 P HA 0.300 nan 4.420 nan 0.000 0.269 271 P C -0.776 176.525 177.300 0.002 0.000 1.215 271 P CA 0.246 63.346 63.100 0.000 0.000 0.780 271 P CB 0.366 32.064 31.700 -0.004 0.000 0.898 272 I N 1.011 121.563 120.570 -0.031 0.000 2.412 272 I HA 0.200 4.370 4.170 -0.000 0.000 0.296 272 I C 0.726 176.761 176.117 -0.137 0.000 0.987 272 I CA -0.793 60.444 61.300 -0.106 0.000 1.180 272 I CB 1.130 39.018 38.000 -0.187 0.000 1.340 272 I HN 0.320 nan 8.210 nan 0.000 0.455 273 D N 5.010 125.313 120.400 -0.162 0.000 2.525 273 D HA -0.060 4.580 4.640 -0.000 0.000 0.235 273 D C 1.025 177.248 176.300 -0.128 0.000 1.137 273 D CA 0.176 54.108 54.000 -0.113 0.000 0.868 273 D CB 0.922 41.667 40.800 -0.091 0.000 1.180 273 D HN 0.304 nan 8.370 nan 0.000 0.465 274 K N 1.815 122.169 120.400 -0.076 0.000 2.280 274 K HA -0.125 4.195 4.320 -0.000 0.000 0.202 274 K C 2.034 178.599 176.600 -0.058 0.000 1.047 274 K CA 0.895 57.143 56.287 -0.065 0.000 0.942 274 K CB -0.664 31.810 32.500 -0.043 0.000 0.739 274 K HN 0.571 nan 8.250 nan 0.000 0.457 275 S N 1.231 116.901 115.700 -0.049 0.000 2.400 275 S HA -0.118 4.352 4.470 -0.000 0.000 0.232 275 S C 1.861 176.460 174.600 -0.002 0.000 1.025 275 S CA 0.828 59.019 58.200 -0.014 0.000 0.993 275 S CB -0.319 62.889 63.200 0.013 0.000 0.808 275 S HN 0.087 nan 8.310 nan 0.000 0.478 276 I N 2.925 123.446 120.570 -0.082 0.000 2.756 276 I HA -0.073 4.096 4.170 -0.000 0.000 0.262 276 I C 1.455 177.567 176.117 -0.008 0.000 1.225 276 I CA 0.754 62.004 61.300 -0.082 0.000 1.472 276 I CB -1.512 36.278 38.000 -0.351 0.000 1.094 276 I HN 0.226 nan 8.210 nan 0.000 0.454 277 D N 1.124 121.503 120.400 -0.034 0.000 2.218 277 D HA -0.146 4.493 4.640 -0.000 0.000 0.204 277 D C 1.340 177.626 176.300 -0.024 0.000 0.976 277 D CA 0.658 54.630 54.000 -0.047 0.000 0.853 277 D CB -0.117 40.642 40.800 -0.070 0.000 0.939 277 D HN 0.319 nan 8.370 nan 0.000 0.481 278 K N 0.410 120.828 120.400 0.029 0.000 2.489 278 K HA -0.091 4.229 4.320 -0.000 0.000 0.278 278 K C -0.536 176.145 176.600 0.135 0.000 1.000 278 K CA -0.181 56.115 56.287 0.015 0.000 1.012 278 K CB 0.427 32.861 32.500 -0.110 0.000 0.903 278 K HN -0.092 nan 8.250 nan 0.000 0.485 279 W N 5.911 127.172 121.300 -0.064 0.000 2.335 279 W HA 0.267 4.927 4.660 -0.001 0.000 0.307 279 W C -1.083 175.340 176.519 -0.160 0.000 1.117 279 W CA -1.134 56.186 57.345 -0.042 0.000 1.228 279 W CB 0.063 29.504 29.460 -0.032 0.000 1.240 279 W HN 0.430 nan 8.180 nan 0.000 0.468 280 F N 5.018 125.044 119.950 0.126 0.000 2.394 280 F HA 0.330 4.857 4.527 0.000 0.000 0.340 280 F C -0.215 175.428 175.800 -0.262 0.000 1.105 280 F CA -0.432 57.581 58.000 0.022 0.000 1.124 280 F CB 0.547 39.569 39.000 0.036 0.000 1.145 280 F HN -0.035 nan 8.300 nan 0.000 0.505 281 F N 4.628 124.624 119.950 0.077 0.000 2.332 281 F HA 0.324 4.850 4.527 -0.001 0.000 0.368 281 F C 0.873 176.696 175.800 0.038 0.000 1.110 281 F CA -0.541 57.446 58.000 -0.021 0.000 1.087 281 F CB 0.632 39.521 39.000 -0.185 0.000 1.235 281 F HN 0.323 nan 8.300 nan 0.000 0.470 282 I N 0.485 121.141 120.570 0.144 0.000 2.480 282 I HA -0.016 4.154 4.170 -0.000 0.000 0.251 282 I C 1.124 177.295 176.117 0.090 0.000 1.124 282 I CA 0.810 62.172 61.300 0.104 0.000 1.444 282 I CB -0.857 37.175 38.000 0.053 0.000 1.098 282 I HN 0.505 nan 8.210 nan 0.000 0.428 283 S N 0.000 115.760 115.700 0.100 0.000 2.498 283 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 283 S CA 0.000 58.244 58.200 0.074 0.000 1.107 283 S CB 0.000 63.238 63.200 0.064 0.000 0.593 283 S HN 0.000 nan 8.310 nan 0.000 0.517