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 1gae_1_P DATA FIRST_RESID 0 DATA SEQUENCE TIKVGINGFG RIGRIVFRAA QKRSDIEIVA INDLLXDADY MAYMLKYDST DATA SEQUENCE HGRFDGTVEV KDGHLIVNGK KIRVTAERDP ANLKWDEVGV DVVAEATGLF DATA SEQUENCE LTDETARKHI TAGAKKVVMT GPKDNTPMFV KGANFDKYGX XQDIVSNASC DATA SEQUENCE TTNCLAPLAK VINDNFGIIE GLMTTVHATT ATQKTVDGPS HKDWRGGRGA DATA SEQUENCE SQNIIPSSTG AAKAVGKVLP ELNGKLTGMA FRVPTPNVSV VDLTVRLEKA DATA SEQUENCE ATYEQIKAAV KAAAEGEMKG VLGYTEDDVV STDFNGEVCT SVFDAKAGIA DATA SEQUENCE LNDNFVKLVS WYDTETGYSN KVLDLIAHIS K 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 0 T HA 0.000 nan 4.350 nan 0.000 0.228 0 T C 0.000 174.681 174.700 -0.031 0.000 1.109 0 T CA 0.000 62.084 62.100 -0.026 0.000 1.349 0 T CB 0.000 68.853 68.868 -0.024 0.000 0.612 1 I N 1.388 121.934 120.570 -0.040 0.000 2.331 1 I HA 0.407 4.578 4.170 0.001 0.000 0.292 1 I C 0.262 176.351 176.117 -0.048 0.000 0.998 1 I CA -0.790 60.481 61.300 -0.049 0.000 1.267 1 I CB 1.371 39.333 38.000 -0.063 0.000 1.386 1 I HN 0.482 nan 8.210 nan 0.000 0.476 2 K N 5.434 125.807 120.400 -0.045 0.000 2.248 2 K HA 0.555 4.876 4.320 0.001 0.000 0.281 2 K C -0.937 175.622 176.600 -0.069 0.000 1.054 2 K CA -0.444 55.820 56.287 -0.039 0.000 0.903 2 K CB 1.685 34.175 32.500 -0.017 0.000 1.077 2 K HN 0.316 nan 8.250 nan 0.000 0.474 3 V N 1.681 121.555 119.914 -0.068 0.000 2.715 3 V HA 0.603 4.723 4.120 0.001 0.000 0.310 3 V C 0.283 176.310 176.094 -0.111 0.000 1.054 3 V CA -0.896 61.334 62.300 -0.116 0.000 0.928 3 V CB 2.036 33.805 31.823 -0.089 0.000 1.007 3 V HN 0.912 nan 8.190 nan 0.000 0.437 4 G N 3.198 111.829 108.800 -0.280 0.000 2.513 4 G HA2 0.738 4.699 3.960 0.001 0.000 0.317 4 G HA3 0.738 4.699 3.960 0.001 0.000 0.317 4 G C -1.078 173.661 174.900 -0.267 0.000 1.277 4 G CA -0.554 44.369 45.100 -0.295 0.000 0.955 4 G HN 0.585 nan 8.290 nan 0.000 0.484 5 I N 1.781 122.378 120.570 0.044 0.000 2.354 5 I HA 0.205 4.375 4.170 0.001 0.000 0.292 5 I C -0.503 175.758 176.117 0.240 0.000 0.989 5 I CA -0.866 60.505 61.300 0.117 0.000 1.188 5 I CB 1.972 40.119 38.000 0.245 0.000 1.342 5 I HN 0.319 nan 8.210 nan 0.000 0.457 6 N N 4.879 123.704 118.700 0.209 0.000 2.501 6 N HA 0.560 5.301 4.740 0.001 0.000 0.245 6 N C -0.349 175.330 175.510 0.282 0.000 0.974 6 N CA 0.084 53.336 53.050 0.336 0.000 0.941 6 N CB 1.169 39.911 38.487 0.425 0.000 1.122 6 N HN 0.846 nan 8.380 nan 0.000 0.507 7 G N 2.922 111.885 108.800 0.272 0.000 3.035 7 G HA2 -0.183 3.778 3.960 0.001 0.000 0.674 7 G HA3 -0.183 3.778 3.960 0.001 0.000 0.674 7 G C -0.778 174.274 174.900 0.253 0.000 1.159 7 G CA -0.821 44.414 45.100 0.225 0.000 1.098 7 G HN 0.472 nan 8.290 nan 0.000 0.473 8 F N 3.618 123.591 119.950 0.038 0.000 2.871 8 F HA 0.523 5.051 4.527 0.001 0.000 0.317 8 F C 1.207 176.992 175.800 -0.024 0.000 1.193 8 F CA -0.016 57.978 58.000 -0.010 0.000 1.311 8 F CB -0.035 38.928 39.000 -0.062 0.000 1.380 8 F HN 0.627 nan 8.300 nan 0.000 0.557 9 G N 0.860 109.639 108.800 -0.035 0.000 2.574 9 G HA2 0.167 4.128 3.960 0.001 0.000 0.248 9 G HA3 0.167 4.128 3.960 0.001 0.000 0.248 9 G C 1.031 175.846 174.900 -0.141 0.000 1.422 9 G CA -0.460 44.597 45.100 -0.073 0.000 1.051 9 G HN 0.132 nan 8.290 nan 0.000 0.560 10 R N -0.795 119.665 120.500 -0.068 0.000 2.112 10 R HA -0.121 4.219 4.340 0.001 0.000 0.242 10 R C 2.381 178.661 176.300 -0.033 0.000 1.137 10 R CA 1.085 57.160 56.100 -0.041 0.000 0.944 10 R CB -0.940 29.371 30.300 0.018 0.000 0.857 10 R HN 0.413 nan 8.270 nan 0.000 0.435 11 I N -0.030 120.547 120.570 0.011 0.000 2.202 11 I HA -0.107 4.064 4.170 0.001 0.000 0.242 11 I C 2.478 178.609 176.117 0.024 0.000 1.091 11 I CA 1.545 62.883 61.300 0.062 0.000 1.368 11 I CB -1.802 36.277 38.000 0.132 0.000 1.058 11 I HN 0.239 nan 8.210 nan 0.000 0.410 12 G N 0.927 109.722 108.800 -0.008 0.000 2.442 12 G HA2 -0.242 3.719 3.960 0.001 0.000 0.219 12 G HA3 -0.242 3.719 3.960 0.001 0.000 0.219 12 G C 1.875 176.690 174.900 -0.141 0.000 1.141 12 G CA 0.363 45.465 45.100 0.003 0.000 0.763 12 G HN 0.342 nan 8.290 nan 0.000 0.554 13 R N -0.348 119.897 120.500 -0.425 0.000 2.090 13 R HA 0.069 4.410 4.340 0.001 0.000 0.228 13 R C 2.382 178.601 176.300 -0.134 0.000 1.110 13 R CA 0.713 56.475 56.100 -0.563 0.000 0.973 13 R CB -0.231 29.652 30.300 -0.694 0.000 0.869 13 R HN 0.289 nan 8.270 nan 0.000 0.440 14 I N 0.468 120.980 120.570 -0.096 0.000 2.439 14 I HA -0.141 4.030 4.170 0.001 0.000 0.251 14 I C 2.346 178.462 176.117 -0.002 0.000 1.139 14 I CA 0.979 62.232 61.300 -0.078 0.000 1.438 14 I CB -0.867 37.066 38.000 -0.112 0.000 1.085 14 I HN -0.084 nan 8.210 nan 0.000 0.427 15 V N 0.889 120.825 119.914 0.038 0.000 2.343 15 V HA -0.291 3.830 4.120 0.001 0.000 0.247 15 V C 2.398 178.544 176.094 0.087 0.000 1.051 15 V CA 1.723 64.055 62.300 0.053 0.000 1.036 15 V CB -0.753 31.111 31.823 0.068 0.000 0.654 15 V HN 0.283 nan 8.190 nan 0.000 0.451 16 F N 1.279 121.241 119.950 0.021 0.000 2.075 16 F HA -0.188 4.339 4.527 0.001 0.000 0.297 16 F C 2.597 178.450 175.800 0.088 0.000 1.113 16 F CA 1.865 59.914 58.000 0.082 0.000 1.218 16 F CB -0.245 38.859 39.000 0.173 0.000 0.984 16 F HN -0.053 nan 8.300 nan 0.000 0.472 17 R N 0.135 120.753 120.500 0.197 0.000 2.081 17 R HA -0.119 4.222 4.340 0.001 0.000 0.235 17 R C 2.449 178.764 176.300 0.024 0.000 1.131 17 R CA 1.273 57.487 56.100 0.189 0.000 0.960 17 R CB -0.837 29.608 30.300 0.241 0.000 0.856 17 R HN 0.411 nan 8.270 nan 0.000 0.436 18 A N 1.076 123.888 122.820 -0.014 0.000 1.930 18 A HA -0.063 4.258 4.320 0.001 0.000 0.217 18 A C 2.320 179.866 177.584 -0.064 0.000 1.175 18 A CA 1.507 53.522 52.037 -0.036 0.000 0.627 18 A CB -0.596 18.387 19.000 -0.029 0.000 0.815 18 A HN 0.386 nan 8.150 nan 0.000 0.443 19 A N -1.029 121.731 122.820 -0.099 0.000 2.070 19 A HA -0.152 4.168 4.320 0.001 0.000 0.220 19 A C 1.983 179.477 177.584 -0.150 0.000 1.159 19 A CA 1.522 53.483 52.037 -0.127 0.000 0.656 19 A CB -0.373 18.534 19.000 -0.156 0.000 0.800 19 A HN 0.491 nan 8.150 nan 0.000 0.453 20 Q N 0.117 119.814 119.800 -0.170 0.000 2.224 20 Q HA -0.097 4.244 4.340 0.001 0.000 0.203 20 Q C 1.232 177.183 176.000 -0.081 0.000 0.970 20 Q CA 1.403 57.130 55.803 -0.127 0.000 0.865 20 Q CB -0.274 28.424 28.738 -0.067 0.000 0.922 20 Q HN 0.742 nan 8.270 nan 0.000 0.445 21 K N 0.335 120.693 120.400 -0.070 0.000 2.458 21 K HA 0.129 4.449 4.320 0.001 0.000 0.194 21 K C 0.174 176.747 176.600 -0.046 0.000 1.024 21 K CA 0.045 56.300 56.287 -0.054 0.000 1.108 21 K CB 0.493 32.966 32.500 -0.045 0.000 0.846 21 K HN -0.016 nan 8.250 nan 0.000 0.518 22 R N 0.253 120.722 120.500 -0.052 0.000 2.494 22 R HA 0.136 4.477 4.340 0.001 0.000 0.305 22 R C 0.645 176.919 176.300 -0.043 0.000 0.959 22 R CA -0.233 55.841 56.100 -0.043 0.000 0.864 22 R CB 1.627 31.900 30.300 -0.045 0.000 1.159 22 R HN 0.033 nan 8.270 nan 0.000 0.446 23 S N 0.134 115.815 115.700 -0.033 0.000 2.503 23 S HA -0.100 4.371 4.470 0.001 0.000 0.217 23 S C 1.088 175.671 174.600 -0.029 0.000 0.999 23 S CA 0.518 58.701 58.200 -0.029 0.000 0.914 23 S CB 0.068 63.255 63.200 -0.023 0.000 0.782 23 S HN 0.738 nan 8.310 nan 0.000 0.520 24 D N 1.244 121.626 120.400 -0.030 0.000 2.305 24 D HA 0.121 4.762 4.640 0.001 0.000 0.206 24 D C 0.529 176.807 176.300 -0.037 0.000 0.974 24 D CA 0.117 54.099 54.000 -0.030 0.000 0.871 24 D CB -0.080 40.704 40.800 -0.027 0.000 0.947 24 D HN 0.441 nan 8.370 nan 0.000 0.516 25 I N 0.320 120.864 120.570 -0.043 0.000 2.474 25 I HA 0.312 4.483 4.170 0.001 0.000 0.294 25 I C -0.536 175.550 176.117 -0.053 0.000 1.005 25 I CA -0.861 60.409 61.300 -0.050 0.000 1.113 25 I CB 2.489 40.456 38.000 -0.055 0.000 1.289 25 I HN -0.156 nan 8.210 nan 0.000 0.436 26 E N 6.676 126.849 120.200 -0.047 0.000 2.265 26 E HA 0.346 4.697 4.350 0.001 0.000 0.262 26 E C -1.367 175.219 176.600 -0.023 0.000 0.889 26 E CA -0.704 55.672 56.400 -0.040 0.000 0.789 26 E CB 1.481 31.166 29.700 -0.025 0.000 1.221 26 E HN 0.365 nan 8.360 nan 0.000 0.414 27 I N 5.847 126.408 120.570 -0.015 0.000 2.396 27 I HA 0.028 4.199 4.170 0.001 0.000 0.289 27 I C 1.272 177.442 176.117 0.088 0.000 1.056 27 I CA 0.050 61.384 61.300 0.057 0.000 1.365 27 I CB 0.800 38.891 38.000 0.153 0.000 1.407 27 I HN 0.541 nan 8.210 nan 0.000 0.509 28 V N 2.925 122.888 119.914 0.082 0.000 3.645 28 V HA 0.688 4.809 4.120 0.001 0.000 0.275 28 V C 0.518 176.669 176.094 0.095 0.000 1.356 28 V CA 0.224 62.570 62.300 0.077 0.000 1.051 28 V CB 0.354 32.210 31.823 0.054 0.000 0.828 28 V HN 0.742 nan 8.190 nan 0.000 0.441 29 A N 0.145 123.055 122.820 0.149 0.000 2.594 29 A HA 0.885 5.206 4.320 0.001 0.000 0.295 29 A C -1.343 176.371 177.584 0.216 0.000 1.071 29 A CA -0.544 51.606 52.037 0.188 0.000 0.685 29 A CB 1.814 21.020 19.000 0.343 0.000 1.285 29 A HN 0.299 nan 8.150 nan 0.000 0.405 30 I N 1.176 121.817 120.570 0.119 0.000 2.656 30 I HA 0.385 4.555 4.170 0.001 0.000 0.292 30 I C -0.789 175.365 176.117 0.062 0.000 1.144 30 I CA -0.603 60.735 61.300 0.062 0.000 1.038 30 I CB 2.645 40.482 38.000 -0.272 0.000 1.244 30 I HN 0.722 nan 8.210 nan 0.000 0.420 31 N N 4.126 122.919 118.700 0.154 0.000 2.258 31 N HA 0.565 5.306 4.740 0.001 0.000 0.299 31 N C -1.822 173.767 175.510 0.131 0.000 1.047 31 N CA -0.283 52.834 53.050 0.110 0.000 0.814 31 N CB 1.933 40.503 38.487 0.138 0.000 1.413 31 N HN 0.647 nan 8.380 nan 0.000 0.478 32 D N 2.242 122.695 120.400 0.089 0.000 2.728 32 D HA 0.147 4.787 4.640 0.001 0.000 0.249 32 D C -0.692 175.659 176.300 0.084 0.000 1.225 32 D CA -0.346 53.721 54.000 0.111 0.000 0.748 32 D CB 1.015 41.886 40.800 0.119 0.000 1.326 32 D HN 0.491 nan 8.370 nan 0.000 0.426 33 L N 1.627 122.908 121.223 0.096 0.000 2.737 33 L HA 0.214 4.554 4.340 0.001 0.000 0.236 33 L C 0.147 177.073 176.870 0.094 0.000 1.219 33 L CA 0.017 54.907 54.840 0.084 0.000 1.021 33 L CB -0.301 41.809 42.059 0.086 0.000 1.291 33 L HN 0.064 nan 8.230 nan 0.000 0.470 37 A N 1.243 124.081 122.820 0.031 0.000 1.986 37 A HA -0.212 4.109 4.320 0.001 0.000 0.220 37 A C 1.459 179.066 177.584 0.039 0.000 1.171 37 A CA 1.690 53.726 52.037 -0.003 0.000 0.640 37 A CB -0.141 18.842 19.000 -0.029 0.000 0.811 37 A HN 0.564 nan 8.150 nan 0.000 0.451 38 D N -1.924 118.521 120.400 0.075 0.000 2.144 38 D HA -0.126 4.514 4.640 0.001 0.000 0.200 38 D C 1.662 178.097 176.300 0.225 0.000 0.978 38 D CA 1.253 55.319 54.000 0.111 0.000 0.833 38 D CB -0.192 40.652 40.800 0.073 0.000 0.961 38 D HN 0.542 nan 8.370 nan 0.000 0.470 39 Y N 1.294 121.637 120.300 0.071 0.000 2.263 39 Y HA -0.022 4.528 4.550 0.001 0.000 0.292 39 Y C 2.297 178.312 175.900 0.191 0.000 1.130 39 Y CA 0.831 59.010 58.100 0.130 0.000 1.179 39 Y CB -0.428 38.088 38.460 0.094 0.000 0.998 39 Y HN -0.128 nan 8.280 nan 0.000 0.532 40 M N -0.698 118.985 119.600 0.138 0.000 2.159 40 M HA -0.182 4.299 4.480 0.001 0.000 0.263 40 M C 2.420 178.770 176.300 0.083 0.000 1.063 40 M CA 1.702 57.039 55.300 0.061 0.000 1.110 40 M CB -0.436 32.122 32.600 -0.070 0.000 1.374 40 M HN 0.289 nan 8.290 nan 0.000 0.411 41 A N -0.458 122.403 122.820 0.068 0.000 1.902 41 A HA -0.231 4.090 4.320 0.001 0.000 0.217 41 A C 1.997 179.648 177.584 0.111 0.000 1.181 41 A CA 1.551 53.614 52.037 0.043 0.000 0.623 41 A CB -1.093 17.941 19.000 0.056 0.000 0.818 41 A HN 0.609 nan 8.150 nan 0.000 0.443 42 Y N 0.222 120.589 120.300 0.112 0.000 2.181 42 Y HA -0.173 4.377 4.550 0.001 0.000 0.288 42 Y C 2.225 178.226 175.900 0.168 0.000 1.146 42 Y CA 2.145 60.363 58.100 0.198 0.000 1.164 42 Y CB -0.323 38.319 38.460 0.304 0.000 0.982 42 Y HN 0.270 nan 8.280 nan 0.000 0.515 43 M N -0.516 119.068 119.600 -0.026 0.000 2.394 43 M HA -0.148 4.332 4.480 0.001 0.000 0.264 43 M C 2.181 178.390 176.300 -0.152 0.000 1.073 43 M CA 1.114 56.309 55.300 -0.175 0.000 1.111 43 M CB -0.175 32.321 32.600 -0.173 0.000 1.401 43 M HN 0.412 nan 8.290 nan 0.000 0.448 44 L N 0.142 121.306 121.223 -0.098 0.000 2.068 44 L HA -0.162 4.179 4.340 0.001 0.000 0.204 44 L C 2.435 179.215 176.870 -0.150 0.000 1.076 44 L CA 1.429 56.174 54.840 -0.158 0.000 0.753 44 L CB -0.270 41.666 42.059 -0.205 0.000 0.910 44 L HN 0.254 nan 8.230 nan 0.000 0.439 45 K N -0.805 119.494 120.400 -0.167 0.000 2.026 45 K HA -0.160 4.161 4.320 0.001 0.000 0.208 45 K C -0.351 176.022 176.600 -0.377 0.000 1.048 45 K CA 1.228 57.363 56.287 -0.253 0.000 0.929 45 K CB 0.013 32.290 32.500 -0.372 0.000 0.713 45 K HN 0.132 nan 8.250 nan 0.000 0.439 46 Y N -0.174 120.040 120.300 -0.142 0.000 2.393 46 Y HA 0.331 4.882 4.550 0.001 0.000 0.341 46 Y C -1.107 174.709 175.900 -0.139 0.000 0.988 46 Y CA -1.286 56.727 58.100 -0.145 0.000 1.078 46 Y CB 1.905 40.214 38.460 -0.252 0.000 1.203 46 Y HN -0.027 nan 8.280 nan 0.000 0.453 47 D N -0.209 120.262 120.400 0.117 0.000 2.890 47 D HA 0.325 4.966 4.640 0.001 0.000 0.233 47 D C -0.120 176.216 176.300 0.060 0.000 1.306 47 D CA -0.218 53.826 54.000 0.073 0.000 0.929 47 D CB 1.496 42.367 40.800 0.119 0.000 1.512 47 D HN 0.423 nan 8.370 nan 0.000 0.568 48 S N 1.181 116.895 115.700 0.024 0.000 2.419 48 S HA -0.109 4.361 4.470 0.001 0.000 0.233 48 S C 1.548 176.123 174.600 -0.043 0.000 1.016 48 S CA 1.165 59.365 58.200 0.001 0.000 0.974 48 S CB 0.025 63.223 63.200 -0.003 0.000 0.786 48 S HN 0.621 nan 8.310 nan 0.000 0.492 49 T N 0.491 114.983 114.554 -0.103 0.000 3.004 49 T HA 0.076 4.426 4.350 0.001 0.000 0.243 49 T C 1.245 175.756 174.700 -0.315 0.000 1.020 49 T CA 0.533 62.478 62.100 -0.259 0.000 1.145 49 T CB -0.172 68.435 68.868 -0.436 0.000 0.876 49 T HN 0.452 nan 8.240 nan 0.000 0.449 50 H N 0.762 119.847 119.070 0.025 0.000 2.539 50 H HA 0.421 4.978 4.556 0.001 0.000 0.269 50 H C 1.545 176.895 175.328 0.037 0.000 0.980 50 H CA 0.578 56.645 56.048 0.032 0.000 1.152 50 H CB -0.100 29.687 29.762 0.042 0.000 1.407 50 H HN 0.518 nan 8.280 nan 0.000 0.564 51 G N 1.596 110.464 108.800 0.113 0.000 2.760 51 G HA2 -0.259 3.701 3.960 0.001 0.000 0.246 51 G HA3 -0.259 3.701 3.960 0.001 0.000 0.246 51 G C -0.434 174.538 174.900 0.120 0.000 1.359 51 G CA -0.757 44.403 45.100 0.100 0.000 0.861 51 G HN 0.342 nan 8.290 nan 0.000 0.541 52 R N -0.881 119.679 120.500 0.099 0.000 2.543 52 R HA 0.370 4.710 4.340 0.001 0.000 0.277 52 R C 0.423 176.772 176.300 0.081 0.000 1.074 52 R CA -0.314 55.826 56.100 0.067 0.000 1.076 52 R CB 0.429 30.750 30.300 0.034 0.000 0.993 52 R HN 0.474 nan 8.270 nan 0.000 0.459 53 F N 2.434 122.348 119.950 -0.061 0.000 2.543 53 F HA -0.055 4.473 4.527 0.001 0.000 0.375 53 F C 0.441 176.232 175.800 -0.015 0.000 1.075 53 F CA -0.590 57.401 58.000 -0.016 0.000 1.225 53 F CB 0.354 39.352 39.000 -0.003 0.000 1.099 53 F HN 0.483 nan 8.300 nan 0.000 0.561 54 D N 4.711 124.723 120.400 -0.647 0.000 2.483 54 D HA 0.527 5.167 4.640 0.001 0.000 0.220 54 D C 0.033 175.893 176.300 -0.734 0.000 1.173 54 D CA 0.395 54.096 54.000 -0.498 0.000 0.964 54 D CB -0.074 40.535 40.800 -0.319 0.000 1.046 54 D HN 0.879 nan 8.370 nan 0.000 0.517 55 G N 1.264 109.811 108.800 -0.422 0.000 2.343 55 G HA2 0.368 4.329 3.960 0.001 0.000 0.289 55 G HA3 0.368 4.329 3.960 0.001 0.000 0.289 55 G C -0.846 174.138 174.900 0.140 0.000 1.295 55 G CA -0.355 44.647 45.100 -0.163 0.000 0.869 55 G HN 0.569 nan 8.290 nan 0.000 0.522 56 T N -2.021 112.661 114.554 0.213 0.000 2.824 56 T HA 0.717 5.067 4.350 0.001 0.000 0.280 56 T C -0.641 174.193 174.700 0.224 0.000 0.995 56 T CA -0.773 61.439 62.100 0.186 0.000 1.009 56 T CB 1.858 70.793 68.868 0.111 0.000 0.955 56 T HN 1.221 nan 8.240 nan 0.000 0.452 57 V N 3.595 123.601 119.914 0.153 0.000 2.482 57 V HA 0.564 4.684 4.120 0.001 0.000 0.295 57 V C -0.410 175.721 176.094 0.060 0.000 1.026 57 V CA -0.830 61.522 62.300 0.086 0.000 0.856 57 V CB 1.161 32.992 31.823 0.014 0.000 1.001 57 V HN 1.113 nan 8.190 nan 0.000 0.424 58 E N 3.852 124.084 120.200 0.053 0.000 2.340 58 E HA 0.780 5.131 4.350 0.001 0.000 0.273 58 E C -1.728 174.894 176.600 0.036 0.000 0.891 58 E CA -0.977 55.452 56.400 0.047 0.000 0.757 58 E CB 2.645 32.376 29.700 0.051 0.000 1.231 58 E HN 0.257 nan 8.360 nan 0.000 0.439 59 V N 2.321 122.254 119.914 0.032 0.000 2.370 59 V HA 0.408 4.529 4.120 0.001 0.000 0.279 59 V C -0.152 175.953 176.094 0.018 0.000 1.029 59 V CA -0.503 61.809 62.300 0.021 0.000 0.870 59 V CB 0.999 32.831 31.823 0.015 0.000 0.984 59 V HN 0.639 nan 8.190 nan 0.000 0.451 60 K N 3.427 123.838 120.400 0.019 0.000 2.541 60 K HA 0.306 4.626 4.320 0.001 0.000 0.250 60 K C -0.625 175.966 176.600 -0.014 0.000 0.950 60 K CA -0.510 55.785 56.287 0.013 0.000 0.805 60 K CB 1.239 33.760 32.500 0.035 0.000 1.166 60 K HN 0.662 nan 8.250 nan 0.000 0.430 61 D N 2.965 123.335 120.400 -0.050 0.000 2.723 61 D HA -0.174 4.466 4.640 0.001 0.000 0.236 61 D C 0.633 176.754 176.300 -0.299 0.000 1.138 61 D CA 2.027 55.959 54.000 -0.113 0.000 0.676 61 D CB -0.984 39.784 40.800 -0.053 0.000 1.069 61 D HN 1.091 nan 8.370 nan 0.000 0.430 62 G N -0.783 107.877 108.800 -0.233 0.000 2.189 62 G HA2 -0.337 3.624 3.960 0.001 0.000 0.267 62 G HA3 -0.337 3.624 3.960 0.001 0.000 0.267 62 G C 0.306 175.006 174.900 -0.333 0.000 0.975 62 G CA 0.852 45.776 45.100 -0.293 0.000 0.644 62 G HN 0.655 nan 8.290 nan 0.000 0.537 63 H N -0.943 118.111 119.070 -0.026 0.000 2.676 63 H HA 0.700 5.256 4.556 0.001 0.000 0.352 63 H C 0.460 175.762 175.328 -0.043 0.000 1.193 63 H CA -0.843 55.182 56.048 -0.038 0.000 1.243 63 H CB 1.174 30.922 29.762 -0.024 0.000 1.751 63 H HN 0.141 nan 8.280 nan 0.000 0.567 64 L N 1.889 123.162 121.223 0.083 0.000 2.322 64 L HA 0.300 4.641 4.340 0.001 0.000 0.279 64 L C -0.232 176.662 176.870 0.040 0.000 1.036 64 L CA -0.691 54.153 54.840 0.006 0.000 0.807 64 L CB 1.079 43.075 42.059 -0.105 0.000 1.226 64 L HN 0.309 nan 8.230 nan 0.000 0.433 65 I N 4.031 124.629 120.570 0.046 0.000 2.437 65 I HA 0.260 4.430 4.170 0.001 0.000 0.279 65 I C -0.359 175.811 176.117 0.088 0.000 1.028 65 I CA -0.385 60.956 61.300 0.067 0.000 1.142 65 I CB 1.453 39.491 38.000 0.064 0.000 1.266 65 I HN 0.145 nan 8.210 nan 0.000 0.461 66 V N 6.965 126.955 119.914 0.126 0.000 2.328 66 V HA 0.366 4.487 4.120 0.001 0.000 0.278 66 V C 0.599 176.813 176.094 0.200 0.000 1.021 66 V CA -0.549 61.871 62.300 0.201 0.000 0.838 66 V CB 0.878 32.891 31.823 0.317 0.000 0.999 66 V HN 0.780 nan 8.190 nan 0.000 0.447 67 N N 4.469 123.284 118.700 0.192 0.000 2.735 67 N HA -0.233 4.508 4.740 0.001 0.000 0.248 67 N C 1.192 176.756 175.510 0.090 0.000 1.083 67 N CA 1.453 54.584 53.050 0.135 0.000 0.703 67 N CB -1.115 37.453 38.487 0.134 0.000 1.005 67 N HN 1.398 nan 8.380 nan 0.000 0.550 68 G N -0.972 107.879 108.800 0.084 0.000 2.383 68 G HA2 -0.360 3.601 3.960 0.001 0.000 0.229 68 G HA3 -0.360 3.601 3.960 0.001 0.000 0.229 68 G C 0.064 174.999 174.900 0.059 0.000 1.089 68 G CA 0.585 45.722 45.100 0.062 0.000 0.640 68 G HN 0.466 nan 8.290 nan 0.000 0.510 69 K N 1.618 122.058 120.400 0.067 0.000 2.416 69 K HA 0.330 4.650 4.320 0.001 0.000 0.283 69 K C 0.466 177.103 176.600 0.062 0.000 1.037 69 K CA -0.092 56.231 56.287 0.059 0.000 0.995 69 K CB 0.985 33.522 32.500 0.063 0.000 0.938 69 K HN 0.355 nan 8.250 nan 0.000 0.475 70 K N 4.154 124.578 120.400 0.040 0.000 2.276 70 K HA 0.195 4.515 4.320 0.001 0.000 0.283 70 K C -0.749 175.855 176.600 0.007 0.000 1.044 70 K CA -0.237 56.065 56.287 0.025 0.000 0.944 70 K CB 0.496 33.000 32.500 0.006 0.000 1.012 70 K HN 0.492 nan 8.250 nan 0.000 0.472 71 I N 4.927 125.497 120.570 -0.000 0.000 2.410 71 I HA 0.243 4.413 4.170 0.001 0.000 0.286 71 I C 0.142 176.198 176.117 -0.102 0.000 1.009 71 I CA -0.837 60.454 61.300 -0.014 0.000 1.111 71 I CB 1.619 39.639 38.000 0.034 0.000 1.262 71 I HN 0.588 nan 8.210 nan 0.000 0.443 72 R N 5.690 126.088 120.500 -0.170 0.000 2.449 72 R HA 0.346 4.687 4.340 0.001 0.000 0.296 72 R C -1.241 175.011 176.300 -0.081 0.000 1.047 72 R CA -0.006 55.908 56.100 -0.310 0.000 1.018 72 R CB 0.668 30.825 30.300 -0.238 0.000 0.962 72 R HN 0.420 nan 8.270 nan 0.000 0.428 73 V N 4.599 124.571 119.914 0.096 0.000 2.495 73 V HA 0.402 4.523 4.120 0.001 0.000 0.298 73 V C 0.100 176.246 176.094 0.087 0.000 1.031 73 V CA -0.497 61.851 62.300 0.080 0.000 0.871 73 V CB 1.924 33.790 31.823 0.072 0.000 0.988 73 V HN 1.043 nan 8.190 nan 0.000 0.432 74 T N 0.993 115.550 114.554 0.005 0.000 2.838 74 T HA 0.832 5.183 4.350 0.001 0.000 0.292 74 T C -0.343 174.350 174.700 -0.013 0.000 1.113 74 T CA -0.359 61.730 62.100 -0.017 0.000 1.008 74 T CB 2.287 71.103 68.868 -0.086 0.000 1.259 74 T HN 0.996 nan 8.240 nan 0.000 0.520 75 A N 0.939 123.752 122.820 -0.011 0.000 3.308 75 A HA 0.532 4.852 4.320 0.001 0.000 0.275 75 A C -0.205 177.386 177.584 0.011 0.000 0.950 75 A CA -0.593 51.451 52.037 0.012 0.000 0.987 75 A CB 0.113 19.124 19.000 0.018 0.000 1.146 75 A HN 0.613 nan 8.150 nan 0.000 0.488 76 E N 0.547 120.745 120.200 -0.003 0.000 2.194 76 E HA 0.183 4.533 4.350 0.001 0.000 0.284 76 E C 0.675 177.300 176.600 0.042 0.000 1.035 76 E CA -0.339 56.057 56.400 -0.008 0.000 0.836 76 E CB 1.516 31.177 29.700 -0.065 0.000 1.070 76 E HN 0.566 nan 8.360 nan 0.000 0.401 77 R N 2.042 122.573 120.500 0.051 0.000 2.236 77 R HA -0.041 4.300 4.340 0.001 0.000 0.208 77 R C 0.125 176.484 176.300 0.099 0.000 1.036 77 R CA 0.575 56.735 56.100 0.100 0.000 1.001 77 R CB 0.461 30.812 30.300 0.085 0.000 0.896 77 R HN 0.415 nan 8.270 nan 0.000 0.464 78 D N -0.328 120.079 120.400 0.012 0.000 2.440 78 D HA 0.138 4.779 4.640 0.001 0.000 0.239 78 D C -2.124 174.092 176.300 -0.140 0.000 1.084 78 D CA -2.258 51.700 54.000 -0.071 0.000 0.843 78 D CB 2.088 42.852 40.800 -0.060 0.000 1.097 78 D HN -0.129 nan 8.370 nan 0.000 0.531 79 P HA -0.158 nan 4.420 nan 0.000 0.217 79 P C 1.073 178.255 177.300 -0.196 0.000 1.148 79 P CA 1.172 64.096 63.100 -0.293 0.000 0.834 79 P CB 0.241 31.472 31.700 -0.782 0.000 0.783 80 A N -0.813 121.891 122.820 -0.192 0.000 2.125 80 A HA -0.187 4.133 4.320 0.001 0.000 0.219 80 A C 1.665 179.188 177.584 -0.101 0.000 1.156 80 A CA 1.660 53.627 52.037 -0.116 0.000 0.671 80 A CB -1.441 17.498 19.000 -0.101 0.000 0.794 80 A HN 0.316 nan 8.150 nan 0.000 0.459 81 N N -0.544 118.082 118.700 -0.123 0.000 2.280 81 N HA 0.249 4.990 4.740 0.001 0.000 0.192 81 N C 0.955 176.344 175.510 -0.202 0.000 1.109 81 N CA -0.130 52.844 53.050 -0.126 0.000 0.855 81 N CB 0.106 38.535 38.487 -0.097 0.000 0.974 81 N HN 0.385 nan 8.380 nan 0.000 0.482 82 L N 1.046 122.084 121.223 -0.309 0.000 2.362 82 L HA -0.032 4.309 4.340 0.001 0.000 0.219 82 L C 0.371 176.856 176.870 -0.642 0.000 1.134 82 L CA 0.664 55.128 54.840 -0.626 0.000 0.807 82 L CB -0.411 40.998 42.059 -1.083 0.000 0.927 82 L HN 0.158 nan 8.230 nan 0.000 0.447 83 K N -1.215 118.975 120.400 -0.349 0.000 3.156 83 K HA -0.252 4.069 4.320 0.001 0.000 0.266 83 K C 0.437 176.970 176.600 -0.112 0.000 0.966 83 K CA 0.590 56.773 56.287 -0.174 0.000 0.719 83 K CB -1.829 30.591 32.500 -0.132 0.000 1.333 83 K HN 0.404 nan 8.250 nan 0.000 0.468 84 W N 1.250 122.565 121.300 0.025 0.000 2.364 84 W HA -0.212 4.448 4.660 0.001 0.000 0.281 84 W C 2.104 178.627 176.519 0.006 0.000 1.219 84 W CA 1.082 58.437 57.345 0.018 0.000 1.220 84 W CB -0.212 29.264 29.460 0.027 0.000 1.127 84 W HN 0.477 nan 8.180 nan 0.000 0.556 85 D N 0.625 121.155 120.400 0.217 0.000 2.218 85 D HA -0.206 4.434 4.640 0.001 0.000 0.204 85 D C 1.270 177.619 176.300 0.082 0.000 0.976 85 D CA 1.380 55.456 54.000 0.126 0.000 0.853 85 D CB -0.835 40.017 40.800 0.088 0.000 0.939 85 D HN 0.341 nan 8.370 nan 0.000 0.481 86 E N 0.081 120.317 120.200 0.060 0.000 2.268 86 E HA -0.050 4.300 4.350 0.001 0.000 0.195 86 E C 1.635 178.256 176.600 0.036 0.000 0.995 86 E CA 0.567 56.985 56.400 0.030 0.000 0.836 86 E CB 0.380 30.081 29.700 0.001 0.000 0.763 86 E HN 0.246 nan 8.360 nan 0.000 0.491 87 V N -0.451 119.506 119.914 0.071 0.000 3.578 87 V HA 0.208 4.328 4.120 0.001 0.000 0.290 87 V C 1.128 177.269 176.094 0.079 0.000 1.376 87 V CA 0.445 62.789 62.300 0.072 0.000 1.083 87 V CB 0.253 32.141 31.823 0.107 0.000 0.911 87 V HN 0.345 nan 8.190 nan 0.000 0.433 88 G N 1.225 110.073 108.800 0.080 0.000 2.221 88 G HA2 -0.233 3.728 3.960 0.001 0.000 0.265 88 G HA3 -0.233 3.728 3.960 0.001 0.000 0.265 88 G C 0.181 175.112 174.900 0.052 0.000 1.041 88 G CA 0.343 45.477 45.100 0.058 0.000 0.807 88 G HN 0.438 nan 8.290 nan 0.000 0.502 89 V N 0.644 120.611 119.914 0.088 0.000 2.529 89 V HA 0.137 4.258 4.120 0.001 0.000 0.292 89 V C 1.320 177.386 176.094 -0.045 0.000 1.028 89 V CA 0.569 62.876 62.300 0.012 0.000 1.074 89 V CB 1.183 33.004 31.823 -0.002 0.000 0.958 89 V HN 0.384 nan 8.190 nan 0.000 0.481 90 D N 3.134 123.486 120.400 -0.081 0.000 2.214 90 D HA 0.078 4.719 4.640 0.001 0.000 0.217 90 D C 0.306 176.526 176.300 -0.133 0.000 0.973 90 D CA 1.108 55.058 54.000 -0.083 0.000 0.880 90 D CB 0.519 41.276 40.800 -0.072 0.000 1.031 90 D HN 0.385 nan 8.370 nan 0.000 0.468 91 V N 1.328 121.135 119.914 -0.179 0.000 2.680 91 V HA 0.363 4.484 4.120 0.001 0.000 0.309 91 V C -0.084 175.805 176.094 -0.342 0.000 1.052 91 V CA -0.839 61.330 62.300 -0.218 0.000 0.908 91 V CB 2.783 34.505 31.823 -0.169 0.000 1.001 91 V HN -0.212 nan 8.190 nan 0.000 0.431 92 V N 3.083 122.747 119.914 -0.417 0.000 2.370 92 V HA 0.649 4.770 4.120 0.001 0.000 0.283 92 V C 0.487 176.368 176.094 -0.355 0.000 1.023 92 V CA -0.513 61.426 62.300 -0.602 0.000 0.857 92 V CB 1.668 32.915 31.823 -0.960 0.000 0.985 92 V HN 1.016 nan 8.190 nan 0.000 0.443 93 A N 3.822 126.486 122.820 -0.259 0.000 2.415 93 A HA 0.507 4.827 4.320 0.001 0.000 0.309 93 A C 0.183 177.734 177.584 -0.056 0.000 1.356 93 A CA -0.275 51.698 52.037 -0.107 0.000 0.998 93 A CB -0.001 18.973 19.000 -0.043 0.000 1.145 93 A HN 0.816 nan 8.150 nan 0.000 0.545 94 E N 2.728 122.922 120.200 -0.009 0.000 2.003 94 E HA 0.463 4.814 4.350 0.001 0.000 0.279 94 E C 0.418 177.109 176.600 0.152 0.000 1.132 94 E CA 0.474 56.943 56.400 0.115 0.000 0.888 94 E CB 0.428 30.252 29.700 0.207 0.000 1.056 94 E HN 0.533 nan 8.360 nan 0.000 0.399 95 A N 3.405 126.321 122.820 0.159 0.000 2.564 95 A HA 0.096 4.416 4.320 0.001 0.000 0.279 95 A C 1.430 179.083 177.584 0.114 0.000 1.232 95 A CA 0.311 52.431 52.037 0.138 0.000 0.950 95 A CB -0.234 18.843 19.000 0.129 0.000 1.138 95 A HN 0.610 nan 8.150 nan 0.000 0.526 96 T N -4.193 110.430 114.554 0.114 0.000 3.014 96 T HA 0.302 4.652 4.350 0.001 0.000 0.263 96 T C 1.606 176.274 174.700 -0.054 0.000 1.078 96 T CA 1.325 63.444 62.100 0.031 0.000 1.135 96 T CB -0.222 68.638 68.868 -0.012 0.000 0.895 96 T HN 1.648 nan 8.240 nan 0.000 0.480 97 G N 0.628 109.397 108.800 -0.052 0.000 2.143 97 G HA2 -0.180 3.781 3.960 0.001 0.000 0.249 97 G HA3 -0.180 3.781 3.960 0.001 0.000 0.249 97 G C 0.424 175.229 174.900 -0.158 0.000 0.981 97 G CA 0.368 45.430 45.100 -0.063 0.000 0.665 97 G HN 0.495 nan 8.290 nan 0.000 0.528 98 L N -1.268 119.732 121.223 -0.372 0.000 2.609 98 L HA 0.517 4.858 4.340 0.001 0.000 0.230 98 L C 0.784 177.312 176.870 -0.570 0.000 1.064 98 L CA 0.590 55.077 54.840 -0.589 0.000 0.873 98 L CB -0.049 41.415 42.059 -0.992 0.000 1.139 98 L HN 0.175 nan 8.230 nan 0.000 0.490 99 F N -0.070 119.934 119.950 0.091 0.000 2.434 99 F HA 0.338 4.865 4.527 0.001 0.000 0.316 99 F C 0.659 176.515 175.800 0.093 0.000 1.222 99 F CA -0.652 57.400 58.000 0.087 0.000 1.207 99 F CB -0.060 39.002 39.000 0.104 0.000 1.466 99 F HN -0.214 nan 8.300 nan 0.000 0.545 100 L N 1.190 122.505 121.223 0.154 0.000 2.688 100 L HA 0.206 4.546 4.340 0.001 0.000 0.234 100 L C 0.891 177.831 176.870 0.117 0.000 1.192 100 L CA 0.054 54.968 54.840 0.124 0.000 0.984 100 L CB -1.488 40.614 42.059 0.073 0.000 1.232 100 L HN 0.447 nan 8.230 nan 0.000 0.465 101 T N -6.826 107.810 114.554 0.137 0.000 2.916 101 T HA 0.248 4.598 4.350 0.001 0.000 0.292 101 T C 0.852 175.617 174.700 0.109 0.000 1.064 101 T CA -0.657 61.506 62.100 0.106 0.000 1.011 101 T CB 2.124 71.045 68.868 0.089 0.000 1.152 101 T HN 0.040 nan 8.240 nan 0.000 0.510 102 D N 0.434 120.885 120.400 0.084 0.000 2.084 102 D HA -0.198 4.442 4.640 0.001 0.000 0.194 102 D C 1.684 178.022 176.300 0.063 0.000 0.990 102 D CA 2.005 56.050 54.000 0.076 0.000 0.826 102 D CB 0.062 40.898 40.800 0.060 0.000 0.971 102 D HN 0.893 nan 8.370 nan 0.000 0.453 103 E N -0.005 120.226 120.200 0.052 0.000 2.265 103 E HA -0.157 4.194 4.350 0.001 0.000 0.196 103 E C 1.915 178.527 176.600 0.020 0.000 0.996 103 E CA 1.726 58.146 56.400 0.034 0.000 0.832 103 E CB -0.383 29.334 29.700 0.030 0.000 0.756 103 E HN 0.343 nan 8.360 nan 0.000 0.491 104 T N -1.374 113.211 114.554 0.053 0.000 2.901 104 T HA 0.236 4.587 4.350 0.001 0.000 0.252 104 T C 2.212 176.877 174.700 -0.059 0.000 1.035 104 T CA 0.559 62.676 62.100 0.028 0.000 1.142 104 T CB -0.216 68.788 68.868 0.226 0.000 0.869 104 T HN 0.249 nan 8.240 nan 0.000 0.442 105 A N 2.004 124.871 122.820 0.078 0.000 1.969 105 A HA 0.033 4.354 4.320 0.001 0.000 0.218 105 A C 2.425 180.045 177.584 0.060 0.000 1.169 105 A CA 1.753 53.865 52.037 0.125 0.000 0.635 105 A CB -0.784 18.342 19.000 0.210 0.000 0.810 105 A HN 0.435 nan 8.150 nan 0.000 0.445 106 R N 0.552 121.073 120.500 0.034 0.000 2.170 106 R HA -0.155 4.185 4.340 0.001 0.000 0.242 106 R C 1.758 178.053 176.300 -0.008 0.000 1.145 106 R CA 2.068 58.185 56.100 0.029 0.000 0.984 106 R CB -0.575 29.738 30.300 0.021 0.000 0.869 106 R HN 0.577 nan 8.270 nan 0.000 0.455 107 K N -0.946 119.387 120.400 -0.112 0.000 2.160 107 K HA -0.184 4.136 4.320 0.001 0.000 0.206 107 K C 1.906 178.453 176.600 -0.088 0.000 1.047 107 K CA 1.592 57.779 56.287 -0.165 0.000 0.930 107 K CB -0.238 32.064 32.500 -0.331 0.000 0.720 107 K HN 0.415 nan 8.250 nan 0.000 0.450 108 H N 0.259 119.381 119.070 0.087 0.000 2.389 108 H HA -0.027 4.530 4.556 0.001 0.000 0.299 108 H C 2.085 177.521 175.328 0.180 0.000 1.081 108 H CA 1.114 57.296 56.048 0.222 0.000 1.345 108 H CB -0.070 29.772 29.762 0.134 0.000 1.393 108 H HN 0.195 nan 8.280 nan 0.000 0.520 109 I N 0.296 120.984 120.570 0.197 0.000 2.439 109 I HA -0.169 4.002 4.170 0.001 0.000 0.251 109 I C 2.128 178.309 176.117 0.106 0.000 1.139 109 I CA 0.953 62.327 61.300 0.124 0.000 1.438 109 I CB -0.174 37.873 38.000 0.078 0.000 1.085 109 I HN 0.123 nan 8.210 nan 0.000 0.427 110 T N 0.756 115.360 114.554 0.083 0.000 2.857 110 T HA -0.021 4.330 4.350 0.001 0.000 0.266 110 T C 1.843 176.586 174.700 0.072 0.000 1.048 110 T CA 1.245 63.376 62.100 0.052 0.000 1.139 110 T CB -0.123 68.752 68.868 0.012 0.000 0.874 110 T HN 0.434 nan 8.240 nan 0.000 0.455 111 A N 0.195 123.090 122.820 0.125 0.000 2.235 111 A HA 0.506 4.827 4.320 0.001 0.000 0.208 111 A C 1.910 179.619 177.584 0.208 0.000 1.172 111 A CA 1.017 53.134 52.037 0.134 0.000 0.786 111 A CB -0.664 18.419 19.000 0.138 0.000 0.804 111 A HN 0.659 nan 8.150 nan 0.000 0.479 112 G N -2.408 106.518 108.800 0.210 0.000 2.284 112 G HA2 0.163 4.124 3.960 0.001 0.000 0.201 112 G HA3 0.163 4.124 3.960 0.001 0.000 0.201 112 G C 0.500 175.513 174.900 0.188 0.000 0.998 112 G CA 0.065 45.279 45.100 0.190 0.000 0.651 112 G HN 1.444 nan 8.290 nan 0.000 0.489 113 A N 0.158 123.106 122.820 0.213 0.000 2.313 113 A HA 0.747 5.068 4.320 0.001 0.000 0.261 113 A C 1.187 178.786 177.584 0.024 0.000 1.090 113 A CA 1.055 53.116 52.037 0.040 0.000 0.807 113 A CB 0.461 19.368 19.000 -0.155 0.000 1.055 113 A HN 0.323 nan 8.150 nan 0.000 0.492 114 K N -0.171 120.215 120.400 -0.022 0.000 2.244 114 K HA 0.121 4.442 4.320 0.001 0.000 0.200 114 K C 0.075 176.665 176.600 -0.015 0.000 1.052 114 K CA 0.912 57.192 56.287 -0.011 0.000 0.980 114 K CB 0.170 32.658 32.500 -0.020 0.000 0.838 114 K HN 0.610 nan 8.250 nan 0.000 0.481 115 K N 0.510 120.881 120.400 -0.050 0.000 2.512 115 K HA 0.474 4.794 4.320 0.001 0.000 0.263 115 K C -1.482 175.073 176.600 -0.076 0.000 0.966 115 K CA -0.772 55.491 56.287 -0.041 0.000 0.851 115 K CB 3.088 35.560 32.500 -0.046 0.000 1.395 115 K HN -0.260 nan 8.250 nan 0.000 0.440 116 V N 1.439 121.333 119.914 -0.034 0.000 2.709 116 V HA 0.434 4.555 4.120 0.001 0.000 0.308 116 V C -1.036 175.050 176.094 -0.013 0.000 1.062 116 V CA -0.921 61.355 62.300 -0.040 0.000 0.901 116 V CB 2.035 33.891 31.823 0.056 0.000 1.003 116 V HN 0.453 nan 8.190 nan 0.000 0.425 117 V N 5.178 125.071 119.914 -0.035 0.000 2.376 117 V HA 0.432 4.552 4.120 0.001 0.000 0.287 117 V C -0.005 176.116 176.094 0.044 0.000 1.015 117 V CA -0.395 61.903 62.300 -0.003 0.000 0.834 117 V CB 1.576 33.367 31.823 -0.054 0.000 1.001 117 V HN 0.864 nan 8.190 nan 0.000 0.428 118 M N 3.571 123.230 119.600 0.097 0.000 2.200 118 M HA 0.196 4.676 4.480 0.001 0.000 0.355 118 M C 0.981 177.375 176.300 0.157 0.000 1.283 118 M CA -0.023 55.358 55.300 0.135 0.000 1.124 118 M CB 1.083 33.771 32.600 0.148 0.000 1.625 118 M HN 0.739 nan 8.290 nan 0.000 0.463 119 T N -0.440 114.222 114.554 0.180 0.000 3.332 119 T HA 0.515 4.865 4.350 0.001 0.000 0.246 119 T C 0.309 175.208 174.700 0.332 0.000 0.943 119 T CA -0.325 61.950 62.100 0.291 0.000 0.922 119 T CB -0.605 68.425 68.868 0.269 0.000 1.086 119 T HN 0.867 nan 8.240 nan 0.000 0.590 120 G N 0.920 109.867 108.800 0.244 0.000 2.576 120 G HA2 0.583 4.543 3.960 0.001 0.000 0.290 120 G HA3 0.583 4.543 3.960 0.001 0.000 0.290 120 G C -3.229 171.748 174.900 0.129 0.000 1.442 120 G CA -1.308 43.877 45.100 0.143 0.000 0.792 120 G HN -0.037 nan 8.290 nan 0.000 0.491 121 P HA 0.265 nan 4.420 nan 0.000 0.330 121 P C 0.455 177.793 177.300 0.063 0.000 1.377 121 P CA 0.457 63.598 63.100 0.068 0.000 0.793 121 P CB 0.608 32.329 31.700 0.035 0.000 1.813 122 K N -1.582 118.846 120.400 0.048 0.000 2.521 122 K HA 0.123 4.443 4.320 0.001 0.000 0.213 122 K C 0.010 176.629 176.600 0.032 0.000 1.223 122 K CA 0.087 56.395 56.287 0.035 0.000 1.013 122 K CB 0.359 32.880 32.500 0.036 0.000 1.017 122 K HN 0.477 nan 8.250 nan 0.000 0.591 123 D N -0.202 120.221 120.400 0.038 0.000 2.636 123 D HA -0.012 4.628 4.640 0.001 0.000 0.236 123 D C 0.404 176.721 176.300 0.027 0.000 1.176 123 D CA -0.446 53.573 54.000 0.032 0.000 1.081 123 D CB -0.385 40.439 40.800 0.040 0.000 1.213 123 D HN -0.143 nan 8.370 nan 0.000 0.633 124 N N -1.114 117.601 118.700 0.025 0.000 2.362 124 N HA 0.009 4.750 4.740 0.001 0.000 0.204 124 N C -0.386 175.138 175.510 0.024 0.000 1.166 124 N CA -0.180 52.880 53.050 0.017 0.000 0.831 124 N CB -0.813 37.682 38.487 0.013 0.000 1.008 124 N HN 0.201 nan 8.380 nan 0.000 0.472 125 T N 4.065 118.643 114.554 0.041 0.000 2.871 125 T HA 0.073 4.423 4.350 0.001 0.000 0.296 125 T C -2.324 172.402 174.700 0.043 0.000 0.998 125 T CA -0.590 61.547 62.100 0.062 0.000 1.162 125 T CB 0.653 69.572 68.868 0.084 0.000 0.947 125 T HN 0.291 nan 8.240 nan 0.000 0.536 126 P HA 0.104 nan 4.420 nan 0.000 0.268 126 P C -0.599 176.627 177.300 -0.123 0.000 1.204 126 P CA -0.001 63.056 63.100 -0.072 0.000 0.768 126 P CB 0.521 32.229 31.700 0.014 0.000 0.842 127 M N 3.003 122.420 119.600 -0.305 0.000 2.404 127 M HA 0.479 4.959 4.480 0.001 0.000 0.338 127 M C -0.474 175.540 176.300 -0.477 0.000 1.150 127 M CA -0.419 54.771 55.300 -0.183 0.000 1.016 127 M CB 1.146 33.706 32.600 -0.067 0.000 1.672 127 M HN 0.200 nan 8.290 nan 0.000 0.448 128 F N 0.784 120.816 119.950 0.136 0.000 2.565 128 F HA 0.670 5.197 4.527 0.001 0.000 0.313 128 F C -0.553 175.420 175.800 0.289 0.000 1.091 128 F CA -0.914 57.212 58.000 0.211 0.000 0.915 128 F CB 1.939 41.029 39.000 0.150 0.000 1.208 128 F HN 0.131 nan 8.300 nan 0.000 0.453 129 V N 2.599 122.758 119.914 0.408 0.000 2.525 129 V HA 0.313 4.434 4.120 0.001 0.000 0.299 129 V C -0.292 175.718 176.094 -0.141 0.000 1.034 129 V CA -1.325 61.071 62.300 0.160 0.000 0.863 129 V CB 1.863 33.722 31.823 0.061 0.000 0.999 129 V HN 0.657 nan 8.190 nan 0.000 0.423 130 K N 2.943 122.972 120.400 -0.618 0.000 2.451 130 K HA 0.413 4.733 4.320 0.001 0.000 0.280 130 K C 1.238 177.541 176.600 -0.495 0.000 1.020 130 K CA 1.386 56.974 56.287 -1.164 0.000 1.008 130 K CB 0.341 32.184 32.500 -1.094 0.000 0.917 130 K HN 1.095 nan 8.250 nan 0.000 0.478 131 G N 2.190 110.747 108.800 -0.405 0.000 2.258 131 G HA2 -0.339 3.622 3.960 0.001 0.000 0.233 131 G HA3 -0.339 3.622 3.960 0.001 0.000 0.233 131 G C 0.688 175.515 174.900 -0.123 0.000 1.006 131 G CA 0.455 45.432 45.100 -0.205 0.000 0.620 131 G HN 0.781 nan 8.290 nan 0.000 0.511 132 A N 0.597 123.355 122.820 -0.103 0.000 1.983 132 A HA 0.505 4.826 4.320 0.001 0.000 0.207 132 A C 1.430 179.040 177.584 0.044 0.000 1.412 132 A CA 1.837 53.860 52.037 -0.023 0.000 0.750 132 A CB 0.031 19.025 19.000 -0.010 0.000 1.047 132 A HN 1.257 nan 8.150 nan 0.000 0.504 133 N N -1.628 117.155 118.700 0.138 0.000 2.390 133 N HA 0.120 4.861 4.740 0.001 0.000 0.259 133 N C 0.017 175.825 175.510 0.496 0.000 1.395 133 N CA -0.289 52.915 53.050 0.258 0.000 0.852 133 N CB -0.490 38.121 38.487 0.207 0.000 1.371 133 N HN 0.079 nan 8.380 nan 0.000 0.491 134 F N 2.679 122.683 119.950 0.090 0.000 2.202 134 F HA -0.118 4.410 4.527 0.001 0.000 0.301 134 F C 1.916 177.721 175.800 0.008 0.000 1.082 134 F CA 1.340 59.274 58.000 -0.109 0.000 1.313 134 F CB -0.297 38.384 39.000 -0.532 0.000 1.024 134 F HN 0.222 nan 8.300 nan 0.000 0.495 135 D N -0.561 119.994 120.400 0.258 0.000 2.310 135 D HA -0.159 4.481 4.640 0.001 0.000 0.212 135 D C 1.424 177.869 176.300 0.242 0.000 0.965 135 D CA 0.766 54.906 54.000 0.233 0.000 0.879 135 D CB -0.422 40.469 40.800 0.151 0.000 0.921 135 D HN 0.149 nan 8.370 nan 0.000 0.510 136 K N -0.214 120.372 120.400 0.311 0.000 2.459 136 K HA -0.003 4.317 4.320 0.001 0.000 0.193 136 K C 0.723 177.540 176.600 0.362 0.000 1.030 136 K CA -0.352 56.120 56.287 0.309 0.000 1.026 136 K CB -0.649 32.042 32.500 0.319 0.000 0.809 136 K HN 0.311 nan 8.250 nan 0.000 0.504 137 Y N 1.281 121.679 120.300 0.162 0.000 2.341 137 Y HA 0.124 4.675 4.550 0.001 0.000 0.357 137 Y C 1.130 177.009 175.900 -0.036 0.000 1.261 137 Y CA 0.540 58.539 58.100 -0.168 0.000 1.547 137 Y CB 0.117 38.274 38.460 -0.505 0.000 1.363 137 Y HN 0.058 nan 8.280 nan 0.000 0.692 142 D N 0.730 121.177 120.400 0.077 0.000 2.277 142 D HA 0.140 4.781 4.640 0.001 0.000 0.208 142 D C 0.520 176.870 176.300 0.083 0.000 0.962 142 D CA 0.743 54.788 54.000 0.075 0.000 0.865 142 D CB 0.549 41.376 40.800 0.045 0.000 0.939 142 D HN 0.508 nan 8.370 nan 0.000 0.510 143 I N 0.584 121.218 120.570 0.106 0.000 2.436 143 I HA 0.408 4.579 4.170 0.001 0.000 0.289 143 I C -0.853 175.359 176.117 0.158 0.000 1.010 143 I CA -1.004 60.364 61.300 0.112 0.000 1.098 143 I CB 2.474 40.537 38.000 0.106 0.000 1.266 143 I HN -0.245 nan 8.210 nan 0.000 0.434 144 V N 3.966 123.972 119.914 0.153 0.000 3.159 144 V HA 0.516 4.637 4.120 0.001 0.000 0.308 144 V C -0.642 175.560 176.094 0.181 0.000 1.190 144 V CA -0.527 61.907 62.300 0.223 0.000 1.037 144 V CB 2.641 34.590 31.823 0.210 0.000 1.060 144 V HN 0.755 nan 8.190 nan 0.000 0.437 145 S N 1.281 117.113 115.700 0.220 0.000 2.536 145 S HA 0.410 4.881 4.470 0.001 0.000 0.298 145 S C 0.124 174.849 174.600 0.209 0.000 1.083 145 S CA -0.594 57.713 58.200 0.178 0.000 0.995 145 S CB 1.503 64.787 63.200 0.140 0.000 1.058 145 S HN 0.849 nan 8.310 nan 0.000 0.488 146 N N 2.226 121.046 118.700 0.200 0.000 2.276 146 N HA 0.311 5.052 4.740 0.001 0.000 0.212 146 N C 0.672 176.361 175.510 0.298 0.000 1.127 146 N CA 0.481 53.656 53.050 0.208 0.000 0.834 146 N CB -0.055 38.454 38.487 0.037 0.000 1.014 146 N HN 0.902 nan 8.380 nan 0.000 0.491 147 A N 0.444 123.410 122.820 0.244 0.000 5.953 147 A HA -0.244 4.077 4.320 0.001 0.000 0.267 147 A C 0.210 177.943 177.584 0.248 0.000 2.116 147 A CA 0.843 52.998 52.037 0.196 0.000 0.711 147 A CB -1.862 17.228 19.000 0.150 0.000 1.100 147 A HN 0.589 nan 8.150 nan 0.000 0.364 148 S N -1.865 113.916 115.700 0.135 0.000 2.726 148 S HA 0.549 5.020 4.470 0.001 0.000 0.308 148 S C 1.345 175.937 174.600 -0.014 0.000 1.115 148 S CA 0.251 58.424 58.200 -0.044 0.000 0.965 148 S CB 1.009 64.180 63.200 -0.049 0.000 1.145 148 S HN 2.377 nan 8.310 nan 0.000 0.532 149 C N -0.158 119.034 119.300 -0.181 0.000 2.429 149 C HA 0.013 4.474 4.460 0.001 0.000 0.277 149 C C 2.508 177.468 174.990 -0.049 0.000 1.262 149 C CA 1.240 60.288 59.018 0.049 0.000 1.733 149 C CB -2.270 25.554 27.740 0.140 0.000 2.010 149 C HN 0.898 nan 8.230 nan 0.000 0.483 150 T N 1.374 115.905 114.554 -0.038 0.000 2.821 150 T HA -0.108 4.242 4.350 0.001 0.000 0.267 150 T C 1.855 176.424 174.700 -0.219 0.000 1.046 150 T CA 2.273 64.233 62.100 -0.234 0.000 1.139 150 T CB -0.649 68.241 68.868 0.037 0.000 0.871 150 T HN 0.696 nan 8.240 nan 0.000 0.454 151 T N 2.336 116.840 114.554 -0.084 0.000 2.821 151 T HA -0.055 4.296 4.350 0.001 0.000 0.267 151 T C 1.955 176.622 174.700 -0.056 0.000 1.046 151 T CA 0.694 62.763 62.100 -0.052 0.000 1.139 151 T CB -0.286 68.583 68.868 0.001 0.000 0.871 151 T HN 0.369 nan 8.240 nan 0.000 0.454 152 N N 0.376 119.060 118.700 -0.027 0.000 2.309 152 N HA -0.083 4.658 4.740 0.001 0.000 0.182 152 N C 2.071 177.521 175.510 -0.100 0.000 1.018 152 N CA 0.777 53.823 53.050 -0.008 0.000 0.876 152 N CB -0.196 38.360 38.487 0.115 0.000 0.972 152 N HN 0.402 nan 8.380 nan 0.000 0.434 153 C N 0.049 119.199 119.300 -0.251 0.000 2.538 153 C HA 0.120 4.580 4.460 0.001 0.000 0.281 153 C C 2.628 177.503 174.990 -0.192 0.000 1.320 153 C CA -0.048 58.783 59.018 -0.313 0.000 1.714 153 C CB -1.045 26.216 27.740 -0.797 0.000 2.095 153 C HN 0.321 nan 8.230 nan 0.000 0.497 154 L N 2.345 123.455 121.223 -0.188 0.000 2.027 154 L HA 0.148 4.488 4.340 0.001 0.000 0.206 154 L C 2.683 179.518 176.870 -0.059 0.000 1.074 154 L CA 2.569 57.347 54.840 -0.103 0.000 0.745 154 L CB -1.157 40.849 42.059 -0.090 0.000 0.898 154 L HN 0.389 nan 8.230 nan 0.000 0.433 155 A N 0.128 122.914 122.820 -0.057 0.000 1.873 155 A HA -0.167 4.154 4.320 0.001 0.000 0.218 155 A C 0.161 177.721 177.584 -0.039 0.000 1.193 155 A CA 2.269 54.283 52.037 -0.038 0.000 0.629 155 A CB -2.144 16.838 19.000 -0.030 0.000 0.826 155 A HN 0.447 nan 8.150 nan 0.000 0.447 156 P HA -0.118 nan 4.420 nan 0.000 0.216 156 P C 1.686 178.964 177.300 -0.037 0.000 1.153 156 P CA 0.896 63.967 63.100 -0.049 0.000 0.848 156 P CB -0.059 31.609 31.700 -0.055 0.000 0.787 157 L N -0.060 121.150 121.223 -0.021 0.000 2.005 157 L HA -0.072 4.269 4.340 0.001 0.000 0.207 157 L C 2.247 179.115 176.870 -0.003 0.000 1.072 157 L CA 2.125 56.965 54.840 -0.001 0.000 0.744 157 L CB -1.619 40.465 42.059 0.043 0.000 0.895 157 L HN -0.123 nan 8.230 nan 0.000 0.433 158 A N -0.634 122.185 122.820 -0.002 0.000 1.940 158 A HA -0.294 4.027 4.320 0.001 0.000 0.219 158 A C 2.462 180.041 177.584 -0.008 0.000 1.176 158 A CA 2.126 54.165 52.037 0.004 0.000 0.631 158 A CB -0.670 18.329 19.000 -0.000 0.000 0.814 158 A HN 0.546 nan 8.150 nan 0.000 0.446 159 K N -0.385 120.001 120.400 -0.025 0.000 2.025 159 K HA -0.078 4.242 4.320 0.001 0.000 0.207 159 K C 1.833 178.399 176.600 -0.058 0.000 1.049 159 K CA 1.564 57.828 56.287 -0.037 0.000 0.933 159 K CB -0.259 32.216 32.500 -0.041 0.000 0.714 159 K HN 0.235 nan 8.250 nan 0.000 0.438 160 V N 1.940 121.813 119.914 -0.067 0.000 2.295 160 V HA -0.272 3.848 4.120 0.001 0.000 0.246 160 V C 2.374 178.400 176.094 -0.114 0.000 1.049 160 V CA 1.379 63.617 62.300 -0.103 0.000 1.024 160 V CB -0.393 31.364 31.823 -0.109 0.000 0.648 160 V HN 0.337 nan 8.190 nan 0.000 0.447 161 I N 0.731 121.281 120.570 -0.033 0.000 2.179 161 I HA -0.207 3.964 4.170 0.001 0.000 0.242 161 I C 2.361 178.494 176.117 0.028 0.000 1.088 161 I CA 1.942 63.282 61.300 0.068 0.000 1.357 161 I CB -1.664 36.410 38.000 0.125 0.000 1.051 161 I HN 0.420 nan 8.210 nan 0.000 0.409 162 N N 1.279 119.978 118.700 -0.001 0.000 2.120 162 N HA -0.193 4.548 4.740 0.001 0.000 0.188 162 N C 1.415 176.883 175.510 -0.070 0.000 1.024 162 N CA 1.546 54.591 53.050 -0.008 0.000 0.852 162 N CB -0.065 38.419 38.487 -0.005 0.000 1.003 162 N HN 0.180 nan 8.380 nan 0.000 0.424 163 D N -0.328 120.005 120.400 -0.110 0.000 2.178 163 D HA -0.092 4.548 4.640 0.001 0.000 0.201 163 D C 1.340 177.498 176.300 -0.235 0.000 0.980 163 D CA 0.844 54.759 54.000 -0.141 0.000 0.842 163 D CB -0.241 40.479 40.800 -0.132 0.000 0.948 163 D HN 0.409 nan 8.370 nan 0.000 0.472 164 N N -0.940 117.509 118.700 -0.418 0.000 2.387 164 N HA 0.001 4.741 4.740 0.001 0.000 0.176 164 N C 0.837 175.841 175.510 -0.843 0.000 1.022 164 N CA 0.597 53.178 53.050 -0.782 0.000 0.883 164 N CB 0.260 37.957 38.487 -1.316 0.000 1.019 164 N HN 0.211 nan 8.380 nan 0.000 0.435 165 F N -0.301 119.638 119.950 -0.019 0.000 2.784 165 F HA 0.386 4.914 4.527 0.001 0.000 0.323 165 F C 0.929 176.731 175.800 0.003 0.000 1.085 165 F CA -0.316 57.681 58.000 -0.005 0.000 1.196 165 F CB 0.156 39.156 39.000 -0.000 0.000 1.053 165 F HN -0.154 nan 8.300 nan 0.000 0.578 166 G N 2.525 111.386 108.800 0.102 0.000 3.450 166 G HA2 -0.229 3.732 3.960 0.001 0.000 0.668 166 G HA3 -0.229 3.732 3.960 0.001 0.000 0.668 166 G C -0.569 174.390 174.900 0.098 0.000 0.941 166 G CA -0.798 44.346 45.100 0.074 0.000 0.766 166 G HN 0.237 nan 8.290 nan 0.000 0.451 167 I N 3.372 123.987 120.570 0.074 0.000 2.352 167 I HA 0.210 4.381 4.170 0.001 0.000 0.290 167 I C 1.766 177.919 176.117 0.060 0.000 1.036 167 I CA -0.625 60.721 61.300 0.077 0.000 1.336 167 I CB 0.921 38.959 38.000 0.063 0.000 1.407 167 I HN 0.509 nan 8.210 nan 0.000 0.497 168 I N 5.156 125.765 120.570 0.065 0.000 2.339 168 I HA -0.045 4.126 4.170 0.001 0.000 0.245 168 I C 0.658 176.801 176.117 0.044 0.000 1.096 168 I CA 0.913 62.241 61.300 0.048 0.000 1.408 168 I CB 0.131 38.158 38.000 0.044 0.000 1.092 168 I HN 0.680 nan 8.210 nan 0.000 0.423 169 E N -0.180 120.056 120.200 0.060 0.000 2.396 169 E HA 0.589 4.940 4.350 0.001 0.000 0.280 169 E C -0.971 175.678 176.600 0.082 0.000 1.065 169 E CA -0.986 55.449 56.400 0.057 0.000 0.831 169 E CB 1.633 31.360 29.700 0.046 0.000 1.272 169 E HN 0.023 nan 8.360 nan 0.000 0.443 170 G N 0.816 109.658 108.800 0.069 0.000 2.698 170 G HA2 0.576 4.537 3.960 0.001 0.000 0.293 170 G HA3 0.576 4.537 3.960 0.001 0.000 0.293 170 G C -1.714 173.219 174.900 0.055 0.000 1.437 170 G CA -0.858 44.288 45.100 0.076 0.000 0.852 170 G HN 0.353 nan 8.290 nan 0.000 0.499 171 L N 1.528 122.783 121.223 0.055 0.000 2.385 171 L HA 0.676 5.016 4.340 0.001 0.000 0.273 171 L C -0.078 176.803 176.870 0.018 0.000 0.990 171 L CA -0.732 54.129 54.840 0.035 0.000 0.821 171 L CB 2.359 44.447 42.059 0.049 0.000 1.279 171 L HN 0.541 nan 8.230 nan 0.000 0.412 172 M N 2.093 121.697 119.600 0.006 0.000 2.528 172 M HA 0.587 5.067 4.480 0.001 0.000 0.321 172 M C -1.390 174.909 176.300 -0.001 0.000 1.153 172 M CA -0.100 55.200 55.300 -0.000 0.000 0.951 172 M CB 2.287 34.884 32.600 -0.005 0.000 1.705 172 M HN 0.517 nan 8.290 nan 0.000 0.451 173 T N 2.018 116.578 114.554 0.011 0.000 2.879 173 T HA 0.340 4.691 4.350 0.001 0.000 0.290 173 T C -0.989 173.744 174.700 0.055 0.000 0.993 173 T CA -0.367 61.751 62.100 0.030 0.000 0.975 173 T CB 1.549 70.472 68.868 0.093 0.000 0.981 173 T HN 0.710 nan 8.240 nan 0.000 0.439 174 T N 2.905 117.506 114.554 0.078 0.000 2.770 174 T HA 0.473 4.824 4.350 0.001 0.000 0.283 174 T C -0.255 174.545 174.700 0.166 0.000 0.988 174 T CA -0.481 61.697 62.100 0.130 0.000 0.957 174 T CB 0.318 69.315 68.868 0.214 0.000 0.930 174 T HN 0.331 nan 8.240 nan 0.000 0.443 175 V N 7.772 127.755 119.914 0.115 0.000 2.356 175 V HA 0.238 4.358 4.120 0.001 0.000 0.258 175 V C 0.645 176.788 176.094 0.081 0.000 1.065 175 V CA -0.615 61.764 62.300 0.131 0.000 0.935 175 V CB -0.316 31.537 31.823 0.050 0.000 1.061 175 V HN 0.805 nan 8.190 nan 0.000 0.484 176 H N 3.418 122.529 119.070 0.068 0.000 2.487 176 H HA 0.607 5.164 4.556 0.001 0.000 0.333 176 H C 0.216 175.553 175.328 0.016 0.000 1.114 176 H CA -0.057 56.007 56.048 0.026 0.000 1.310 176 H CB 1.962 31.750 29.762 0.042 0.000 1.462 176 H HN 0.696 nan 8.280 nan 0.000 0.516 177 A N 3.434 126.264 122.820 0.017 0.000 2.351 177 A HA 0.191 4.511 4.320 0.001 0.000 0.257 177 A C 0.345 178.033 177.584 0.173 0.000 1.087 177 A CA -0.415 51.659 52.037 0.062 0.000 0.798 177 A CB 0.053 19.030 19.000 -0.038 0.000 1.033 177 A HN 0.768 nan 8.150 nan 0.000 0.488 178 T N 2.009 116.621 114.554 0.096 0.000 2.866 178 T HA 0.318 4.669 4.350 0.001 0.000 0.293 178 T C 0.842 175.588 174.700 0.077 0.000 1.005 178 T CA 1.136 63.283 62.100 0.078 0.000 1.162 178 T CB -0.145 68.750 68.868 0.046 0.000 0.968 178 T HN 0.987 nan 8.240 nan 0.000 0.530 179 T N 0.301 114.892 114.554 0.062 0.000 2.923 179 T HA 0.617 4.968 4.350 0.001 0.000 0.281 179 T C 1.546 176.262 174.700 0.027 0.000 0.995 179 T CA -0.436 61.691 62.100 0.046 0.000 0.985 179 T CB 1.188 70.064 68.868 0.013 0.000 1.114 179 T HN 0.469 nan 8.240 nan 0.000 0.548 180 A N 0.592 123.426 122.820 0.024 0.000 2.121 180 A HA 0.081 4.402 4.320 0.001 0.000 0.218 180 A C 2.318 179.911 177.584 0.016 0.000 1.154 180 A CA 1.772 53.822 52.037 0.021 0.000 0.679 180 A CB -1.399 17.614 19.000 0.022 0.000 0.795 180 A HN 1.068 nan 8.150 nan 0.000 0.458 181 T N -2.453 112.105 114.554 0.007 0.000 3.088 181 T HA 0.078 4.428 4.350 0.001 0.000 0.259 181 T C 0.921 175.623 174.700 0.004 0.000 1.122 181 T CA 0.310 62.412 62.100 0.003 0.000 1.095 181 T CB -0.177 68.686 68.868 -0.008 0.000 0.930 181 T HN 0.573 nan 8.240 nan 0.000 0.508 182 Q N 0.706 120.510 119.800 0.006 0.000 2.316 182 Q HA 0.437 4.777 4.340 0.001 0.000 0.215 182 Q C -0.345 175.660 176.000 0.008 0.000 1.020 182 Q CA -0.697 55.110 55.803 0.008 0.000 0.970 182 Q CB 0.640 29.386 28.738 0.014 0.000 1.187 182 Q HN 0.083 nan 8.270 nan 0.000 0.546 183 K N 0.343 120.746 120.400 0.005 0.000 2.221 183 K HA 0.225 4.546 4.320 0.001 0.000 0.243 183 K C 0.801 177.404 176.600 0.005 0.000 0.968 183 K CA -0.271 56.017 56.287 0.002 0.000 0.846 183 K CB 1.484 33.978 32.500 -0.010 0.000 1.141 183 K HN 0.787 nan 8.250 nan 0.000 0.434 184 T N -2.551 112.006 114.554 0.005 0.000 2.896 184 T HA 0.053 4.404 4.350 0.001 0.000 0.263 184 T C 1.047 175.748 174.700 0.002 0.000 1.050 184 T CA 0.393 62.496 62.100 0.006 0.000 1.140 184 T CB 0.150 69.022 68.868 0.008 0.000 0.877 184 T HN 0.214 nan 8.240 nan 0.000 0.457 185 V N 1.043 120.955 119.914 -0.004 0.000 3.130 185 V HA 0.365 4.486 4.120 0.001 0.000 0.310 185 V C -1.417 174.667 176.094 -0.017 0.000 1.158 185 V CA -1.149 61.146 62.300 -0.009 0.000 1.029 185 V CB 2.201 34.018 31.823 -0.009 0.000 1.057 185 V HN 0.195 nan 8.190 nan 0.000 0.436 186 D N 3.266 123.653 120.400 -0.022 0.000 2.518 186 D HA 0.373 5.013 4.640 0.001 0.000 0.270 186 D C 0.323 176.592 176.300 -0.051 0.000 1.338 186 D CA 1.234 55.213 54.000 -0.036 0.000 0.983 186 D CB 0.406 41.183 40.800 -0.039 0.000 1.126 186 D HN 0.823 nan 8.370 nan 0.000 0.543 187 G N 1.888 110.652 108.800 -0.060 0.000 3.015 187 G HA2 0.624 4.585 3.960 0.001 0.000 0.281 187 G HA3 0.624 4.585 3.960 0.001 0.000 0.281 187 G C -2.822 172.005 174.900 -0.123 0.000 1.386 187 G CA -1.312 43.743 45.100 -0.075 0.000 0.959 187 G HN 0.125 nan 8.290 nan 0.000 0.522 188 P HA 0.379 nan 4.420 nan 0.000 0.276 188 P C -0.553 176.544 177.300 -0.338 0.000 1.235 188 P CA 0.014 62.932 63.100 -0.303 0.000 0.772 188 P CB 1.582 33.108 31.700 -0.290 0.000 0.871 189 S N 1.781 117.256 115.700 -0.374 0.000 2.564 189 S HA 0.136 4.606 4.470 0.001 0.000 0.141 189 S C 0.995 175.561 174.600 -0.057 0.000 1.474 189 S CA -0.482 57.609 58.200 -0.182 0.000 1.236 189 S CB -0.631 62.548 63.200 -0.035 0.000 1.481 189 S HN 0.392 nan 8.310 nan 0.000 0.397 190 H N 2.876 122.039 119.070 0.156 0.000 2.325 190 H HA -0.177 4.380 4.556 0.001 0.000 0.293 190 H C 1.893 177.378 175.328 0.261 0.000 1.106 190 H CA 2.088 58.280 56.048 0.239 0.000 1.247 190 H CB -0.093 29.754 29.762 0.142 0.000 1.359 190 H HN 0.696 nan 8.280 nan 0.000 0.488 191 K N 0.890 121.437 120.400 0.245 0.000 2.400 191 K HA -0.010 4.310 4.320 0.001 0.000 0.194 191 K C -0.166 176.474 176.600 0.067 0.000 1.033 191 K CA 1.032 57.391 56.287 0.120 0.000 1.021 191 K CB 0.651 33.199 32.500 0.079 0.000 0.808 191 K HN 0.040 nan 8.250 nan 0.000 0.505 192 D N -0.323 120.157 120.400 0.133 0.000 2.381 192 D HA 0.103 4.744 4.640 0.001 0.000 0.245 192 D C -0.168 176.267 176.300 0.224 0.000 1.297 192 D CA -0.682 53.378 54.000 0.101 0.000 0.931 192 D CB 0.063 40.892 40.800 0.049 0.000 1.334 192 D HN 0.025 nan 8.370 nan 0.000 0.535 193 W N 2.232 123.517 121.300 -0.025 0.000 2.318 193 W HA -0.073 4.588 4.660 0.001 0.000 0.313 193 W C 1.979 178.482 176.519 -0.027 0.000 1.221 193 W CA 0.712 58.039 57.345 -0.030 0.000 1.266 193 W CB -0.577 28.874 29.460 -0.016 0.000 1.150 193 W HN 0.427 nan 8.180 nan 0.000 0.496 194 R N -0.719 119.911 120.500 0.216 0.000 2.096 194 R HA -0.079 4.262 4.340 0.001 0.000 0.235 194 R C 2.439 178.785 176.300 0.077 0.000 1.127 194 R CA 1.407 57.580 56.100 0.121 0.000 0.968 194 R CB -1.208 29.143 30.300 0.086 0.000 0.861 194 R HN 0.238 nan 8.270 nan 0.000 0.440 195 G N 0.065 108.906 108.800 0.068 0.000 2.509 195 G HA2 -0.164 3.796 3.960 0.001 0.000 0.218 195 G HA3 -0.164 3.796 3.960 0.001 0.000 0.218 195 G C 1.265 176.178 174.900 0.022 0.000 1.124 195 G CA 0.700 45.822 45.100 0.036 0.000 0.776 195 G HN 0.454 nan 8.290 nan 0.000 0.547 196 G N -0.169 108.643 108.800 0.020 0.000 2.880 196 G HA2 0.100 4.061 3.960 0.001 0.000 0.209 196 G HA3 0.100 4.061 3.960 0.001 0.000 0.209 196 G C 0.918 175.805 174.900 -0.022 0.000 1.157 196 G CA -0.489 44.598 45.100 -0.021 0.000 0.779 196 G HN 0.160 nan 8.290 nan 0.000 0.539 197 R N 0.595 121.095 120.500 -0.000 0.000 2.582 197 R HA 0.278 4.618 4.340 0.001 0.000 0.271 197 R C 0.776 177.078 176.300 0.004 0.000 1.078 197 R CA -0.419 55.680 56.100 -0.001 0.000 1.127 197 R CB 0.058 30.368 30.300 0.016 0.000 1.038 197 R HN 0.067 nan 8.270 nan 0.000 0.500 198 G N 0.484 109.284 108.800 0.000 0.000 2.202 198 G HA2 0.126 4.087 3.960 0.001 0.000 0.251 198 G HA3 0.126 4.087 3.960 0.001 0.000 0.251 198 G C 1.003 175.911 174.900 0.013 0.000 1.219 198 G CA 0.335 45.438 45.100 0.004 0.000 0.943 198 G HN 0.680 nan 8.290 nan 0.000 0.465 199 A N 2.622 125.451 122.820 0.015 0.000 1.930 199 A HA -0.032 4.289 4.320 0.001 0.000 0.217 199 A C 2.684 180.281 177.584 0.022 0.000 1.175 199 A CA 2.056 54.107 52.037 0.023 0.000 0.627 199 A CB -0.428 18.587 19.000 0.024 0.000 0.815 199 A HN 1.221 nan 8.150 nan 0.000 0.443 200 S N -0.380 115.329 115.700 0.015 0.000 2.428 200 S HA -0.174 4.297 4.470 0.001 0.000 0.230 200 S C 1.639 176.245 174.600 0.010 0.000 1.014 200 S CA 1.281 59.489 58.200 0.012 0.000 0.957 200 S CB -0.351 62.854 63.200 0.008 0.000 0.784 200 S HN 0.712 nan 8.310 nan 0.000 0.499 201 Q N 0.807 120.613 119.800 0.010 0.000 2.384 201 Q HA 0.340 4.681 4.340 0.001 0.000 0.207 201 Q C -0.169 175.838 176.000 0.011 0.000 0.904 201 Q CA 0.083 55.890 55.803 0.008 0.000 0.933 201 Q CB 0.222 28.963 28.738 0.005 0.000 1.077 201 Q HN 0.492 nan 8.270 nan 0.000 0.522 202 N N 0.359 119.070 118.700 0.019 0.000 2.312 202 N HA 0.437 5.178 4.740 0.001 0.000 0.296 202 N C -1.088 174.444 175.510 0.038 0.000 1.193 202 N CA -0.560 52.506 53.050 0.027 0.000 0.773 202 N CB 2.023 40.530 38.487 0.035 0.000 1.435 202 N HN -0.039 nan 8.380 nan 0.000 0.484 203 I N 1.917 122.512 120.570 0.042 0.000 2.330 203 I HA 0.372 4.543 4.170 0.001 0.000 0.289 203 I C -0.245 175.947 176.117 0.126 0.000 1.001 203 I CA -0.408 60.929 61.300 0.062 0.000 1.193 203 I CB 0.850 38.842 38.000 -0.014 0.000 1.345 203 I HN 0.242 nan 8.210 nan 0.000 0.461 204 I N 8.712 129.381 120.570 0.165 0.000 2.354 204 I HA 0.331 4.501 4.170 0.001 0.000 0.286 204 I C -2.349 173.878 176.117 0.184 0.000 1.007 204 I CA -2.059 59.332 61.300 0.152 0.000 1.167 204 I CB 1.430 39.484 38.000 0.090 0.000 1.320 204 I HN 0.198 nan 8.210 nan 0.000 0.458 205 P HA 0.092 nan 4.420 nan 0.000 0.268 205 P C -0.573 176.683 177.300 -0.073 0.000 1.205 205 P CA 0.079 63.171 63.100 -0.013 0.000 0.771 205 P CB 0.873 32.584 31.700 0.019 0.000 0.858 206 S N 1.137 116.734 115.700 -0.172 0.000 2.550 206 S HA 0.595 5.065 4.470 0.001 0.000 0.270 206 S C -0.927 173.585 174.600 -0.146 0.000 1.145 206 S CA -0.601 57.528 58.200 -0.119 0.000 0.852 206 S CB 0.722 63.869 63.200 -0.089 0.000 1.119 206 S HN 0.386 nan 8.310 nan 0.000 0.465 207 S N 1.629 117.265 115.700 -0.107 0.000 2.617 207 S HA 0.805 5.275 4.470 0.001 0.000 0.283 207 S C -0.228 174.322 174.600 -0.082 0.000 1.189 207 S CA -0.546 57.596 58.200 -0.097 0.000 1.036 207 S CB 1.506 64.659 63.200 -0.078 0.000 1.014 207 S HN 0.857 nan 8.310 nan 0.000 0.522 208 T N -0.242 114.271 114.554 -0.069 0.000 2.956 208 T HA 0.605 4.956 4.350 0.001 0.000 0.312 208 T C 0.662 175.340 174.700 -0.038 0.000 1.151 208 T CA -0.153 61.916 62.100 -0.051 0.000 1.024 208 T CB 1.176 70.022 68.868 -0.037 0.000 1.140 208 T HN 0.887 nan 8.240 nan 0.000 0.473 209 G N 1.235 110.017 108.800 -0.030 0.000 3.088 209 G HA2 0.409 4.369 3.960 0.001 0.000 0.217 209 G HA3 0.409 4.369 3.960 0.001 0.000 0.217 209 G C 1.483 176.373 174.900 -0.017 0.000 1.159 209 G CA 0.606 45.692 45.100 -0.023 0.000 0.760 209 G HN 0.962 nan 8.290 nan 0.000 0.550 210 A N 1.238 124.050 122.820 -0.015 0.000 1.940 210 A HA 0.185 4.506 4.320 0.001 0.000 0.219 210 A C 2.718 180.292 177.584 -0.017 0.000 1.176 210 A CA 2.215 54.245 52.037 -0.012 0.000 0.631 210 A CB -0.532 18.465 19.000 -0.004 0.000 0.814 210 A HN 0.648 nan 8.150 nan 0.000 0.446 211 A N -0.187 122.623 122.820 -0.017 0.000 1.873 211 A HA -0.114 4.207 4.320 0.001 0.000 0.215 211 A C 2.108 179.684 177.584 -0.013 0.000 1.186 211 A CA 1.629 53.656 52.037 -0.016 0.000 0.616 211 A CB -0.391 18.601 19.000 -0.013 0.000 0.823 211 A HN 0.536 nan 8.150 nan 0.000 0.442 212 K N -0.107 120.285 120.400 -0.014 0.000 2.057 212 K HA -0.046 4.275 4.320 0.001 0.000 0.207 212 K C 2.180 178.772 176.600 -0.013 0.000 1.049 212 K CA 1.061 57.341 56.287 -0.012 0.000 0.931 212 K CB -0.364 32.128 32.500 -0.014 0.000 0.714 212 K HN 0.414 nan 8.250 nan 0.000 0.440 213 A N 1.343 124.155 122.820 -0.013 0.000 2.076 213 A HA -0.119 4.201 4.320 0.001 0.000 0.220 213 A C 2.292 179.867 177.584 -0.015 0.000 1.160 213 A CA 1.207 53.237 52.037 -0.013 0.000 0.653 213 A CB -0.645 18.351 19.000 -0.008 0.000 0.801 213 A HN 0.079 nan 8.150 nan 0.000 0.455 214 V N -0.224 119.681 119.914 -0.015 0.000 2.490 214 V HA -0.201 3.920 4.120 0.001 0.000 0.250 214 V C 2.732 178.817 176.094 -0.016 0.000 1.061 214 V CA 1.801 64.092 62.300 -0.016 0.000 1.064 214 V CB -1.273 30.541 31.823 -0.015 0.000 0.670 214 V HN 0.628 nan 8.190 nan 0.000 0.461 215 G N -0.283 108.509 108.800 -0.015 0.000 2.448 215 G HA2 -0.217 3.743 3.960 0.001 0.000 0.219 215 G HA3 -0.217 3.743 3.960 0.001 0.000 0.219 215 G C 1.637 176.524 174.900 -0.021 0.000 1.127 215 G CA 0.597 45.689 45.100 -0.014 0.000 0.766 215 G HN 0.500 nan 8.290 nan 0.000 0.552 216 K N 0.025 120.408 120.400 -0.029 0.000 2.167 216 K HA 0.038 4.359 4.320 0.001 0.000 0.203 216 K C 2.584 179.146 176.600 -0.064 0.000 1.052 216 K CA 1.244 57.503 56.287 -0.045 0.000 0.956 216 K CB 0.001 32.471 32.500 -0.050 0.000 0.735 216 K HN 0.393 nan 8.250 nan 0.000 0.451 217 V N -1.459 118.425 119.914 -0.051 0.000 2.878 217 V HA 0.129 4.250 4.120 0.001 0.000 0.250 217 V C 0.885 176.967 176.094 -0.019 0.000 1.075 217 V CA 0.529 62.800 62.300 -0.049 0.000 1.096 217 V CB -0.223 31.586 31.823 -0.023 0.000 0.724 217 V HN 0.050 nan 8.190 nan 0.000 0.467 218 L N 1.049 122.262 121.223 -0.016 0.000 2.433 218 L HA 0.435 4.775 4.340 0.001 0.000 0.256 218 L C -1.958 174.906 176.870 -0.009 0.000 1.063 218 L CA -1.483 53.352 54.840 -0.008 0.000 0.922 218 L CB 1.832 43.886 42.059 -0.008 0.000 1.238 218 L HN 0.033 nan 8.230 nan 0.000 0.466 219 P HA -0.236 nan 4.420 nan 0.000 0.216 219 P C 1.360 178.657 177.300 -0.005 0.000 1.150 219 P CA 1.126 64.221 63.100 -0.008 0.000 0.843 219 P CB 0.194 31.890 31.700 -0.006 0.000 0.787 220 E N -0.022 120.176 120.200 -0.003 0.000 2.401 220 E HA -0.143 4.208 4.350 0.001 0.000 0.199 220 E C 1.366 177.966 176.600 0.000 0.000 1.023 220 E CA 1.040 57.439 56.400 -0.002 0.000 0.859 220 E CB -0.885 28.813 29.700 -0.003 0.000 0.780 220 E HN 0.336 nan 8.360 nan 0.000 0.523 221 L N 0.777 121.999 121.223 -0.001 0.000 2.693 221 L HA 0.184 4.524 4.340 0.001 0.000 0.235 221 L C 0.634 177.504 176.870 0.001 0.000 1.127 221 L CA -0.550 54.291 54.840 0.002 0.000 0.914 221 L CB -0.044 42.015 42.059 0.001 0.000 1.193 221 L HN -0.048 nan 8.230 nan 0.000 0.502 222 N N 1.207 119.906 118.700 -0.002 0.000 2.411 222 N HA 0.096 4.837 4.740 0.001 0.000 0.261 222 N C 1.223 176.733 175.510 -0.001 0.000 1.248 222 N CA 1.488 54.535 53.050 -0.004 0.000 0.885 222 N CB 0.679 39.162 38.487 -0.006 0.000 1.062 222 N HN 0.320 nan 8.380 nan 0.000 0.471 223 G N 3.135 111.934 108.800 -0.001 0.000 2.179 223 G HA2 -0.313 3.647 3.960 0.001 0.000 0.260 223 G HA3 -0.313 3.647 3.960 0.001 0.000 0.260 223 G C 0.823 175.726 174.900 0.005 0.000 0.977 223 G CA 0.619 45.719 45.100 0.000 0.000 0.641 223 G HN 0.646 nan 8.290 nan 0.000 0.533 224 K N -0.579 119.826 120.400 0.008 0.000 2.367 224 K HA 0.474 4.794 4.320 0.001 0.000 0.194 224 K C 0.601 177.212 176.600 0.019 0.000 1.027 224 K CA 0.338 56.634 56.287 0.015 0.000 1.075 224 K CB 0.472 32.983 32.500 0.018 0.000 0.845 224 K HN 0.412 nan 8.250 nan 0.000 0.529 225 L N -0.583 120.647 121.223 0.012 0.000 2.409 225 L HA 0.453 4.794 4.340 0.001 0.000 0.262 225 L C -0.394 176.478 176.870 0.004 0.000 0.992 225 L CA -0.742 54.105 54.840 0.012 0.000 0.817 225 L CB 2.428 44.492 42.059 0.008 0.000 1.350 225 L HN -0.222 nan 8.230 nan 0.000 0.411 226 T N -0.055 114.501 114.554 0.003 0.000 2.718 226 T HA 0.841 5.191 4.350 0.001 0.000 0.306 226 T C -1.081 173.614 174.700 -0.009 0.000 1.485 226 T CA 0.162 62.258 62.100 -0.006 0.000 0.997 226 T CB 2.063 70.926 68.868 -0.007 0.000 1.504 226 T HN 1.018 nan 8.240 nan 0.000 0.497 227 G N 0.613 109.400 108.800 -0.021 0.000 2.427 227 G HA2 0.603 4.564 3.960 0.001 0.000 0.306 227 G HA3 0.603 4.564 3.960 0.001 0.000 0.306 227 G C -1.448 173.418 174.900 -0.057 0.000 1.280 227 G CA -0.123 44.959 45.100 -0.030 0.000 0.837 227 G HN 1.055 nan 8.290 nan 0.000 0.482 228 M N -1.714 117.835 119.600 -0.084 0.000 3.079 228 M HA 0.950 5.431 4.480 0.001 0.000 0.277 228 M C -0.747 175.455 176.300 -0.164 0.000 1.317 228 M CA -0.986 54.225 55.300 -0.148 0.000 0.793 228 M CB 1.804 34.268 32.600 -0.227 0.000 1.690 228 M HN 1.797 nan 8.290 nan 0.000 0.451 229 A N 0.307 122.976 122.820 -0.252 0.000 2.556 229 A HA 0.891 5.212 4.320 0.001 0.000 0.294 229 A C -2.136 175.256 177.584 -0.321 0.000 1.091 229 A CA -0.528 51.406 52.037 -0.172 0.000 0.704 229 A CB 1.501 20.477 19.000 -0.040 0.000 1.300 229 A HN 0.680 nan 8.150 nan 0.000 0.406 230 F N 0.843 120.823 119.950 0.051 0.000 2.499 230 F HA 0.488 5.016 4.527 0.001 0.000 0.333 230 F C 0.563 176.401 175.800 0.063 0.000 1.138 230 F CA -0.272 57.752 58.000 0.040 0.000 0.945 230 F CB 2.112 41.128 39.000 0.027 0.000 1.181 230 F HN 0.545 nan 8.300 nan 0.000 0.435 231 R N 3.021 123.654 120.500 0.223 0.000 2.216 231 R HA 0.596 4.937 4.340 0.001 0.000 0.332 231 R C -0.666 175.719 176.300 0.142 0.000 1.056 231 R CA -0.567 55.630 56.100 0.161 0.000 0.901 231 R CB 1.040 31.394 30.300 0.089 0.000 1.039 231 R HN 0.485 nan 8.270 nan 0.000 0.456 232 V N 0.904 120.892 119.914 0.123 0.000 2.919 232 V HA 0.494 4.614 4.120 0.001 0.000 0.316 232 V C -2.362 173.768 176.094 0.060 0.000 1.077 232 V CA -2.812 59.535 62.300 0.079 0.000 0.977 232 V CB 2.034 33.895 31.823 0.063 0.000 1.039 232 V HN 0.546 nan 8.190 nan 0.000 0.441 233 P HA 0.126 nan 4.420 nan 0.000 0.286 233 P C 0.198 177.511 177.300 0.022 0.000 1.577 233 P CA 0.528 63.645 63.100 0.029 0.000 0.805 233 P CB -0.855 30.856 31.700 0.019 0.000 1.706 234 T N -3.934 110.636 114.554 0.027 0.000 2.925 234 T HA 0.409 4.760 4.350 0.001 0.000 0.285 234 T C -1.758 172.946 174.700 0.007 0.000 1.021 234 T CA -2.298 59.810 62.100 0.014 0.000 1.042 234 T CB 1.919 70.800 68.868 0.021 0.000 1.037 234 T HN -0.154 nan 8.240 nan 0.000 0.481 235 P HA 0.060 nan 4.420 nan 0.000 0.219 235 P C 0.651 177.931 177.300 -0.034 0.000 1.154 235 P CA 1.055 64.141 63.100 -0.023 0.000 0.826 235 P CB 0.314 31.990 31.700 -0.041 0.000 0.795 236 N N -1.610 117.063 118.700 -0.046 0.000 2.297 236 N HA 0.046 4.787 4.740 0.001 0.000 0.247 236 N C -0.375 175.092 175.510 -0.072 0.000 1.138 236 N CA 0.273 53.291 53.050 -0.052 0.000 0.813 236 N CB 0.561 39.002 38.487 -0.078 0.000 1.496 236 N HN -0.239 nan 8.380 nan 0.000 0.480 237 V N 1.370 121.248 119.914 -0.060 0.000 2.439 237 V HA 0.563 4.683 4.120 0.001 0.000 0.282 237 V C 0.078 176.086 176.094 -0.144 0.000 1.039 237 V CA -0.484 61.771 62.300 -0.075 0.000 0.913 237 V CB 1.309 33.165 31.823 0.054 0.000 0.983 237 V HN 0.118 nan 8.190 nan 0.000 0.460 238 S N 2.607 118.037 115.700 -0.450 0.000 2.704 238 S HA 0.790 5.261 4.470 0.001 0.000 0.305 238 S C -0.737 173.643 174.600 -0.365 0.000 1.107 238 S CA -0.599 57.265 58.200 -0.561 0.000 0.993 238 S CB 2.203 64.709 63.200 -1.158 0.000 1.110 238 S HN 0.630 nan 8.310 nan 0.000 0.534 239 V N 1.710 121.501 119.914 -0.204 0.000 2.733 239 V HA 0.555 4.676 4.120 0.001 0.000 0.306 239 V C -1.171 174.882 176.094 -0.070 0.000 1.084 239 V CA -0.507 61.643 62.300 -0.250 0.000 0.905 239 V CB 1.881 33.228 31.823 -0.794 0.000 1.010 239 V HN 0.649 nan 8.190 nan 0.000 0.424 240 V N 5.449 125.345 119.914 -0.030 0.000 2.465 240 V HA 0.448 4.569 4.120 0.001 0.000 0.279 240 V C -0.307 175.714 176.094 -0.121 0.000 1.045 240 V CA -0.199 62.083 62.300 -0.030 0.000 0.938 240 V CB 1.688 33.483 31.823 -0.047 0.000 0.986 240 V HN 0.928 nan 8.190 nan 0.000 0.467 241 D N 4.944 125.299 120.400 -0.076 0.000 2.464 241 D HA 0.281 4.922 4.640 0.001 0.000 0.243 241 D C -0.992 175.280 176.300 -0.047 0.000 1.104 241 D CA -0.418 53.531 54.000 -0.084 0.000 0.883 241 D CB 1.435 42.198 40.800 -0.061 0.000 1.050 241 D HN 0.326 nan 8.370 nan 0.000 0.524 242 L N 3.603 124.800 121.223 -0.044 0.000 2.265 242 L HA 0.473 4.813 4.340 0.001 0.000 0.289 242 L C -0.573 176.277 176.870 -0.034 0.000 1.033 242 L CA -0.102 54.726 54.840 -0.020 0.000 0.814 242 L CB 1.495 43.557 42.059 0.005 0.000 1.203 242 L HN 0.159 nan 8.230 nan 0.000 0.423 243 T N 5.531 120.059 114.554 -0.043 0.000 2.743 243 T HA 0.605 4.956 4.350 0.001 0.000 0.292 243 T C -0.354 174.337 174.700 -0.016 0.000 0.972 243 T CA -0.402 61.633 62.100 -0.109 0.000 0.967 243 T CB 0.761 69.547 68.868 -0.137 0.000 0.926 243 T HN 0.486 nan 8.240 nan 0.000 0.459 244 V N 1.727 121.636 119.914 -0.008 0.000 2.914 244 V HA 0.690 4.810 4.120 0.001 0.000 0.314 244 V C -0.365 175.871 176.094 0.237 0.000 1.084 244 V CA -1.414 60.953 62.300 0.112 0.000 0.963 244 V CB 2.112 33.990 31.823 0.091 0.000 1.025 244 V HN 0.649 nan 8.190 nan 0.000 0.432 245 R N 2.386 123.038 120.500 0.255 0.000 2.295 245 R HA 0.603 4.944 4.340 0.001 0.000 0.324 245 R C -1.536 174.853 176.300 0.148 0.000 0.968 245 R CA -0.737 55.512 56.100 0.248 0.000 0.837 245 R CB 1.655 32.045 30.300 0.150 0.000 1.133 245 R HN 0.525 nan 8.270 nan 0.000 0.450 246 L N 2.232 123.534 121.223 0.133 0.000 2.357 246 L HA 0.217 4.558 4.340 0.001 0.000 0.273 246 L C 1.647 178.573 176.870 0.094 0.000 1.080 246 L CA 0.205 55.114 54.840 0.115 0.000 0.803 246 L CB 1.194 43.304 42.059 0.087 0.000 1.174 246 L HN 0.630 nan 8.230 nan 0.000 0.443 247 E N 1.207 121.469 120.200 0.103 0.000 2.051 247 E HA -0.002 4.348 4.350 0.001 0.000 0.189 247 E C -0.108 176.542 176.600 0.083 0.000 0.979 247 E CA 0.825 57.272 56.400 0.078 0.000 0.803 247 E CB 0.409 30.151 29.700 0.071 0.000 0.761 247 E HN 0.450 nan 8.360 nan 0.000 0.451 248 K N 0.849 121.326 120.400 0.128 0.000 2.183 248 K HA 0.402 4.723 4.320 0.001 0.000 0.274 248 K C -0.789 175.870 176.600 0.097 0.000 1.009 248 K CA -0.529 55.839 56.287 0.134 0.000 0.888 248 K CB 1.785 34.409 32.500 0.207 0.000 1.078 248 K HN 0.064 nan 8.250 nan 0.000 0.459 249 A N 2.177 125.027 122.820 0.050 0.000 2.511 249 A HA 0.457 4.778 4.320 0.001 0.000 0.242 249 A C -0.277 177.273 177.584 -0.057 0.000 1.069 249 A CA -0.004 52.032 52.037 -0.001 0.000 0.763 249 A CB 0.139 19.145 19.000 0.011 0.000 1.001 249 A HN 0.764 nan 8.150 nan 0.000 0.498 250 A N 2.294 125.011 122.820 -0.171 0.000 2.488 250 A HA 0.679 5.000 4.320 0.001 0.000 0.295 250 A C 0.074 177.535 177.584 -0.206 0.000 1.045 250 A CA 0.051 51.906 52.037 -0.303 0.000 0.703 250 A CB 0.569 18.994 19.000 -0.959 0.000 1.271 250 A HN 1.731 nan 8.150 nan 0.000 0.400 251 T N -0.391 114.098 114.554 -0.109 0.000 2.828 251 T HA 0.295 4.645 4.350 0.001 0.000 0.290 251 T C 0.949 175.641 174.700 -0.013 0.000 1.019 251 T CA 0.151 62.239 62.100 -0.021 0.000 1.031 251 T CB 0.298 69.176 68.868 0.017 0.000 1.001 251 T HN 0.675 nan 8.240 nan 0.000 0.531 252 Y N 1.151 121.426 120.300 -0.041 0.000 2.256 252 Y HA -0.115 4.435 4.550 0.001 0.000 0.288 252 Y C 2.475 178.397 175.900 0.038 0.000 1.155 252 Y CA 1.904 60.004 58.100 -0.001 0.000 1.203 252 Y CB -0.276 38.200 38.460 0.026 0.000 0.980 252 Y HN 0.710 nan 8.280 nan 0.000 0.530 253 E N -0.029 120.210 120.200 0.065 0.000 2.110 253 E HA -0.224 4.127 4.350 0.001 0.000 0.193 253 E C 2.043 178.629 176.600 -0.023 0.000 0.988 253 E CA 1.387 57.806 56.400 0.030 0.000 0.804 253 E CB -0.309 29.430 29.700 0.066 0.000 0.745 253 E HN 0.679 nan 8.360 nan 0.000 0.458 254 Q N 0.026 119.805 119.800 -0.035 0.000 2.172 254 Q HA -0.004 4.337 4.340 0.001 0.000 0.200 254 Q C 2.349 178.361 176.000 0.021 0.000 0.964 254 Q CA 0.666 56.471 55.803 0.003 0.000 0.855 254 Q CB 0.009 28.755 28.738 0.012 0.000 0.918 254 Q HN 0.289 nan 8.270 nan 0.000 0.444 255 I N 0.775 121.256 120.570 -0.148 0.000 2.202 255 I HA -0.273 3.898 4.170 0.001 0.000 0.242 255 I C 2.119 178.125 176.117 -0.185 0.000 1.091 255 I CA 1.169 62.378 61.300 -0.151 0.000 1.368 255 I CB -0.193 37.618 38.000 -0.315 0.000 1.058 255 I HN 0.113 nan 8.210 nan 0.000 0.410 256 K N 0.976 121.241 120.400 -0.225 0.000 2.057 256 K HA -0.150 4.171 4.320 0.001 0.000 0.207 256 K C 2.276 178.799 176.600 -0.129 0.000 1.049 256 K CA 1.520 57.769 56.287 -0.064 0.000 0.931 256 K CB -0.273 32.288 32.500 0.102 0.000 0.714 256 K HN 0.312 nan 8.250 nan 0.000 0.440 257 A N 1.680 124.438 122.820 -0.103 0.000 1.877 257 A HA -0.128 4.192 4.320 0.001 0.000 0.216 257 A C 2.409 179.901 177.584 -0.154 0.000 1.186 257 A CA 1.891 53.852 52.037 -0.126 0.000 0.620 257 A CB -0.670 18.299 19.000 -0.051 0.000 0.822 257 A HN 0.335 nan 8.150 nan 0.000 0.443 258 A N -0.591 122.175 122.820 -0.089 0.000 1.902 258 A HA -0.001 4.320 4.320 0.001 0.000 0.217 258 A C 2.243 179.713 177.584 -0.189 0.000 1.181 258 A CA 1.851 53.821 52.037 -0.111 0.000 0.623 258 A CB -0.945 18.032 19.000 -0.038 0.000 0.818 258 A HN 0.400 nan 8.150 nan 0.000 0.443 259 V N 0.214 119.970 119.914 -0.263 0.000 2.307 259 V HA -0.258 3.862 4.120 0.001 0.000 0.245 259 V C 2.530 178.454 176.094 -0.283 0.000 1.045 259 V CA 2.353 64.458 62.300 -0.325 0.000 1.024 259 V CB -0.680 30.739 31.823 -0.674 0.000 0.651 259 V HN 0.685 nan 8.190 nan 0.000 0.449 260 K N 0.323 120.427 120.400 -0.493 0.000 2.103 260 K HA -0.188 4.133 4.320 0.001 0.000 0.207 260 K C 2.173 178.581 176.600 -0.321 0.000 1.048 260 K CA 1.561 57.440 56.287 -0.681 0.000 0.930 260 K CB -0.329 31.526 32.500 -1.075 0.000 0.716 260 K HN 0.431 nan 8.250 nan 0.000 0.444 261 A N 0.904 123.577 122.820 -0.245 0.000 1.902 261 A HA -0.097 4.223 4.320 0.001 0.000 0.217 261 A C 2.297 179.807 177.584 -0.124 0.000 1.181 261 A CA 1.835 53.777 52.037 -0.158 0.000 0.623 261 A CB -0.736 18.183 19.000 -0.134 0.000 0.818 261 A HN 0.480 nan 8.150 nan 0.000 0.443 262 A N -0.232 122.511 122.820 -0.129 0.000 1.898 262 A HA 0.232 4.552 4.320 0.001 0.000 0.216 262 A C 2.471 180.015 177.584 -0.068 0.000 1.181 262 A CA 1.823 53.801 52.037 -0.097 0.000 0.620 262 A CB -0.939 17.999 19.000 -0.104 0.000 0.819 262 A HN 1.041 nan 8.150 nan 0.000 0.442 263 A N -0.149 122.635 122.820 -0.059 0.000 1.972 263 A HA -0.142 4.179 4.320 0.001 0.000 0.219 263 A C 1.750 179.329 177.584 -0.008 0.000 1.169 263 A CA 1.607 53.642 52.037 -0.003 0.000 0.635 263 A CB -0.365 18.675 19.000 0.067 0.000 0.810 263 A HN 0.637 nan 8.150 nan 0.000 0.446 264 E N -1.151 119.026 120.200 -0.039 0.000 2.481 264 E HA 0.226 4.577 4.350 0.001 0.000 0.198 264 E C 1.239 177.817 176.600 -0.035 0.000 1.027 264 E CA 0.145 56.526 56.400 -0.031 0.000 0.900 264 E CB 0.427 30.101 29.700 -0.043 0.000 0.993 264 E HN 0.559 nan 8.360 nan 0.000 0.482 265 G N 1.820 110.594 108.800 -0.044 0.000 3.069 265 G HA2 -0.075 3.885 3.960 0.001 0.000 0.205 265 G HA3 -0.075 3.885 3.960 0.001 0.000 0.205 265 G C 0.909 175.785 174.900 -0.040 0.000 1.771 265 G CA 0.017 45.091 45.100 -0.043 0.000 0.739 265 G HN 0.182 nan 8.290 nan 0.000 0.784 266 E N -0.212 119.959 120.200 -0.047 0.000 2.265 266 E HA -0.037 4.314 4.350 0.001 0.000 0.196 266 E C 1.643 178.211 176.600 -0.054 0.000 0.996 266 E CA 1.082 57.453 56.400 -0.047 0.000 0.832 266 E CB -0.159 29.511 29.700 -0.051 0.000 0.756 266 E HN 0.377 nan 8.360 nan 0.000 0.491 267 M N 0.766 120.334 119.600 -0.054 0.000 2.685 267 M HA 0.198 4.678 4.480 0.001 0.000 0.355 267 M C -0.033 176.244 176.300 -0.038 0.000 1.197 267 M CA -0.390 54.875 55.300 -0.057 0.000 0.947 267 M CB 0.776 33.341 32.600 -0.059 0.000 1.346 267 M HN -0.094 nan 8.290 nan 0.000 0.516 268 K N 0.961 121.344 120.400 -0.029 0.000 2.451 268 K HA 0.161 4.482 4.320 0.001 0.000 0.280 268 K C 1.123 177.714 176.600 -0.014 0.000 1.020 268 K CA 1.361 57.641 56.287 -0.011 0.000 1.008 268 K CB 0.393 32.887 32.500 -0.010 0.000 0.917 268 K HN 0.525 nan 8.250 nan 0.000 0.478 269 G N 1.930 110.732 108.800 0.004 0.000 2.253 269 G HA2 -0.267 3.694 3.960 0.001 0.000 0.251 269 G HA3 -0.267 3.694 3.960 0.001 0.000 0.251 269 G C 0.566 175.460 174.900 -0.010 0.000 0.998 269 G CA 0.323 45.423 45.100 0.000 0.000 0.621 269 G HN 0.471 nan 8.290 nan 0.000 0.524 270 V N -0.230 119.669 119.914 -0.024 0.000 2.721 270 V HA 0.520 4.641 4.120 0.001 0.000 0.236 270 V C 0.961 177.053 176.094 -0.003 0.000 1.116 270 V CA 1.268 63.543 62.300 -0.041 0.000 1.148 270 V CB 0.203 31.970 31.823 -0.094 0.000 0.886 270 V HN 0.356 nan 8.190 nan 0.000 0.490 271 L N 1.210 122.436 121.223 0.005 0.000 2.282 271 L HA 0.790 5.130 4.340 0.001 0.000 0.288 271 L C 0.183 177.105 176.870 0.087 0.000 1.033 271 L CA 0.143 55.008 54.840 0.041 0.000 0.807 271 L CB 0.717 42.787 42.059 0.018 0.000 1.209 271 L HN 0.181 nan 8.230 nan 0.000 0.423 272 G N 3.182 112.063 108.800 0.135 0.000 2.471 272 G HA2 0.476 4.436 3.960 0.001 0.000 0.332 272 G HA3 0.476 4.436 3.960 0.001 0.000 0.332 272 G C -2.138 172.937 174.900 0.291 0.000 1.176 272 G CA -0.366 44.847 45.100 0.187 0.000 0.949 272 G HN 0.580 nan 8.290 nan 0.000 0.488 273 Y N -0.322 120.078 120.300 0.167 0.000 2.457 273 Y HA 0.645 5.195 4.550 0.001 0.000 0.343 273 Y C -0.441 175.588 175.900 0.215 0.000 0.994 273 Y CA -0.648 57.585 58.100 0.222 0.000 1.031 273 Y CB 2.595 41.145 38.460 0.151 0.000 1.246 273 Y HN 0.763 nan 8.280 nan 0.000 0.449 274 T N 4.165 118.521 114.554 -0.330 0.000 2.923 274 T HA 0.370 4.721 4.350 0.001 0.000 0.311 274 T C -0.710 173.810 174.700 -0.299 0.000 1.183 274 T CA -0.470 61.536 62.100 -0.157 0.000 1.020 274 T CB 1.530 70.447 68.868 0.082 0.000 1.165 274 T HN 0.844 nan 8.240 nan 0.000 0.482 275 E N 1.519 121.659 120.200 -0.100 0.000 2.660 275 E HA 0.186 4.537 4.350 0.001 0.000 0.216 275 E C -0.733 175.876 176.600 0.014 0.000 0.986 275 E CA -0.423 55.957 56.400 -0.033 0.000 1.037 275 E CB 0.611 30.349 29.700 0.063 0.000 1.041 275 E HN 0.511 nan 8.360 nan 0.000 0.480 276 D N 1.055 121.463 120.400 0.014 0.000 2.348 276 D HA 0.080 4.720 4.640 0.001 0.000 0.249 276 D C -0.407 175.901 176.300 0.013 0.000 1.110 276 D CA -0.169 53.836 54.000 0.009 0.000 0.967 276 D CB 1.029 41.822 40.800 -0.012 0.000 1.139 276 D HN -0.078 nan 8.370 nan 0.000 0.466 277 D N 0.420 120.819 120.400 -0.002 0.000 2.801 277 D HA 0.114 4.754 4.640 0.001 0.000 0.232 277 D C 0.133 176.419 176.300 -0.024 0.000 1.128 277 D CA -0.136 53.865 54.000 0.003 0.000 1.003 277 D CB 0.039 40.836 40.800 -0.005 0.000 1.110 277 D HN 0.078 nan 8.370 nan 0.000 0.477 278 V N -0.947 118.956 119.914 -0.017 0.000 2.953 278 V HA 0.608 4.729 4.120 0.001 0.000 0.304 278 V C 0.522 176.544 176.094 -0.120 0.000 1.073 278 V CA -0.761 61.465 62.300 -0.124 0.000 1.064 278 V CB 1.294 33.022 31.823 -0.159 0.000 1.047 278 V HN 0.103 nan 8.190 nan 0.000 0.478 279 V N -0.126 119.612 119.914 -0.293 0.000 3.158 279 V HA 0.633 4.754 4.120 0.001 0.000 0.311 279 V C 1.358 177.093 176.094 -0.599 0.000 1.181 279 V CA 0.044 62.166 62.300 -0.297 0.000 1.054 279 V CB 0.863 32.603 31.823 -0.137 0.000 1.085 279 V HN 1.296 nan 8.190 nan 0.000 0.446 280 S N 0.542 115.925 115.700 -0.527 0.000 2.372 280 S HA -0.293 4.178 4.470 0.001 0.000 0.227 280 S C 1.832 176.286 174.600 -0.243 0.000 1.044 280 S CA 2.562 60.512 58.200 -0.417 0.000 1.050 280 S CB -1.689 61.507 63.200 -0.006 0.000 0.901 280 S HN 1.724 nan 8.310 nan 0.000 0.447 281 T N -0.267 114.164 114.554 -0.205 0.000 2.897 281 T HA -0.106 4.244 4.350 0.001 0.000 0.271 281 T C 1.159 175.701 174.700 -0.263 0.000 1.084 281 T CA 1.389 63.384 62.100 -0.176 0.000 1.123 281 T CB -0.732 68.053 68.868 -0.138 0.000 0.865 281 T HN 0.339 nan 8.240 nan 0.000 0.496 282 D N 0.572 120.701 120.400 -0.450 0.000 2.378 282 D HA 0.035 4.676 4.640 0.001 0.000 0.222 282 D C 0.397 176.156 176.300 -0.901 0.000 0.980 282 D CA 0.617 54.211 54.000 -0.677 0.000 0.907 282 D CB -0.214 40.062 40.800 -0.872 0.000 0.899 282 D HN 0.537 nan 8.370 nan 0.000 0.527 283 F N -0.153 119.657 119.950 -0.234 0.000 2.683 283 F HA 0.164 4.691 4.527 0.001 0.000 0.306 283 F C 0.741 176.501 175.800 -0.067 0.000 1.102 283 F CA -0.946 56.969 58.000 -0.142 0.000 1.244 283 F CB -0.187 38.720 39.000 -0.155 0.000 1.029 283 F HN -0.299 nan 8.300 nan 0.000 0.545 284 N N 1.281 119.983 118.700 0.003 0.000 2.452 284 N HA 0.327 5.068 4.740 0.001 0.000 0.266 284 N C 1.050 176.596 175.510 0.059 0.000 1.175 284 N CA 1.239 54.303 53.050 0.024 0.000 0.945 284 N CB 0.705 39.170 38.487 -0.036 0.000 1.063 284 N HN 0.472 nan 8.380 nan 0.000 0.472 285 G N 2.179 111.056 108.800 0.129 0.000 2.141 285 G HA2 -0.258 3.702 3.960 0.001 0.000 0.231 285 G HA3 -0.258 3.702 3.960 0.001 0.000 0.231 285 G C -0.005 174.962 174.900 0.112 0.000 0.984 285 G CA 0.203 45.381 45.100 0.130 0.000 0.660 285 G HN 0.720 nan 8.290 nan 0.000 0.525 286 E N 0.736 121.024 120.200 0.147 0.000 2.324 286 E HA 0.447 4.798 4.350 0.001 0.000 0.271 286 E C 1.636 178.320 176.600 0.140 0.000 1.028 286 E CA 0.415 56.917 56.400 0.170 0.000 0.890 286 E CB 1.222 31.090 29.700 0.279 0.000 1.004 286 E HN 0.865 nan 8.360 nan 0.000 0.431 287 V N 1.964 121.942 119.914 0.108 0.000 2.878 287 V HA 0.124 4.244 4.120 0.001 0.000 0.250 287 V C 0.870 177.012 176.094 0.081 0.000 1.075 287 V CA -0.028 62.321 62.300 0.081 0.000 1.096 287 V CB -0.413 31.439 31.823 0.049 0.000 0.724 287 V HN 0.578 nan 8.190 nan 0.000 0.467 288 C N 3.189 122.546 119.300 0.096 0.000 2.648 288 C HA 0.316 4.776 4.460 0.001 0.000 0.419 288 C C 2.325 177.374 174.990 0.099 0.000 1.352 288 C CA 0.775 59.843 59.018 0.083 0.000 1.816 288 C CB 0.467 28.267 27.740 0.101 0.000 2.598 288 C HN 0.744 nan 8.230 nan 0.000 0.598 289 T N -0.575 114.021 114.554 0.069 0.000 3.085 289 T HA 0.024 4.374 4.350 0.001 0.000 0.263 289 T C 0.527 175.267 174.700 0.066 0.000 1.127 289 T CA 0.471 62.622 62.100 0.084 0.000 1.103 289 T CB 0.062 68.954 68.868 0.041 0.000 0.921 289 T HN 0.621 nan 8.240 nan 0.000 0.510 290 S N 0.284 116.018 115.700 0.057 0.000 2.649 290 S HA 0.541 5.011 4.470 0.001 0.000 0.274 290 S C -1.458 173.189 174.600 0.077 0.000 1.176 290 S CA -0.700 57.528 58.200 0.046 0.000 0.988 290 S CB 1.544 64.749 63.200 0.008 0.000 1.071 290 S HN 0.129 nan 8.310 nan 0.000 0.478 291 V N 5.848 125.797 119.914 0.059 0.000 2.349 291 V HA 0.436 4.557 4.120 0.001 0.000 0.284 291 V C -0.314 175.844 176.094 0.107 0.000 1.014 291 V CA -0.714 61.627 62.300 0.068 0.000 0.826 291 V CB 0.734 32.498 31.823 -0.099 0.000 1.009 291 V HN 0.880 nan 8.190 nan 0.000 0.431 292 F N 4.418 124.384 119.950 0.026 0.000 2.533 292 F HA 0.204 4.732 4.527 0.001 0.000 0.378 292 F C 0.702 176.479 175.800 -0.038 0.000 1.070 292 F CA 0.125 58.127 58.000 0.004 0.000 1.172 292 F CB 0.446 39.489 39.000 0.071 0.000 1.085 292 F HN 0.526 nan 8.300 nan 0.000 0.552 293 D N 5.937 126.017 120.400 -0.533 0.000 2.441 293 D HA 0.248 4.889 4.640 0.001 0.000 0.221 293 D C 0.806 176.711 176.300 -0.658 0.000 1.156 293 D CA 0.256 54.052 54.000 -0.341 0.000 0.896 293 D CB 1.420 42.181 40.800 -0.066 0.000 1.028 293 D HN 0.737 nan 8.370 nan 0.000 0.509 294 A N 4.728 127.259 122.820 -0.483 0.000 1.883 294 A HA -0.190 4.131 4.320 0.001 0.000 0.217 294 A C 1.930 179.546 177.584 0.053 0.000 1.186 294 A CA 1.295 53.233 52.037 -0.165 0.000 0.624 294 A CB -0.114 18.884 19.000 -0.002 0.000 0.822 294 A HN 0.552 nan 8.150 nan 0.000 0.444 295 K N -0.466 119.935 120.400 0.001 0.000 2.366 295 K HA 0.157 4.478 4.320 0.001 0.000 0.198 295 K C 1.960 178.541 176.600 -0.032 0.000 1.044 295 K CA 0.701 57.001 56.287 0.022 0.000 0.973 295 K CB -0.129 32.386 32.500 0.024 0.000 0.767 295 K HN 0.447 nan 8.250 nan 0.000 0.475 296 A N 1.437 124.218 122.820 -0.065 0.000 2.021 296 A HA 0.106 4.427 4.320 0.001 0.000 0.216 296 A C 1.346 178.846 177.584 -0.140 0.000 1.163 296 A CA 0.632 52.616 52.037 -0.088 0.000 0.676 296 A CB -0.398 18.553 19.000 -0.082 0.000 0.818 296 A HN 0.298 nan 8.150 nan 0.000 0.453 297 G N -0.824 107.894 108.800 -0.137 0.000 2.606 297 G HA2 0.449 4.410 3.960 0.001 0.000 0.252 297 G HA3 0.449 4.410 3.960 0.001 0.000 0.252 297 G C -0.501 174.181 174.900 -0.362 0.000 1.206 297 G CA -0.082 44.944 45.100 -0.123 0.000 0.861 297 G HN 0.508 nan 8.290 nan 0.000 0.561 298 I N -0.253 120.120 120.570 -0.327 0.000 2.775 298 I HA 0.623 4.794 4.170 0.001 0.000 0.295 298 I C -0.598 175.361 176.117 -0.264 0.000 1.287 298 I CA -1.030 60.035 61.300 -0.391 0.000 1.029 298 I CB 2.090 39.945 38.000 -0.242 0.000 1.282 298 I HN 0.703 nan 8.210 nan 0.000 0.426 299 A N 5.782 128.459 122.820 -0.239 0.000 2.342 299 A HA 0.532 4.853 4.320 0.001 0.000 0.323 299 A C -0.198 177.350 177.584 -0.060 0.000 1.125 299 A CA -0.535 51.448 52.037 -0.091 0.000 0.785 299 A CB 1.608 20.618 19.000 0.017 0.000 1.221 299 A HN 0.823 nan 8.150 nan 0.000 0.463 300 L N 1.897 123.111 121.223 -0.015 0.000 2.162 300 L HA 0.204 4.545 4.340 0.001 0.000 0.205 300 L C 0.531 177.441 176.870 0.067 0.000 1.086 300 L CA 2.098 56.967 54.840 0.048 0.000 0.778 300 L CB -0.452 41.705 42.059 0.164 0.000 0.928 300 L HN 0.980 nan 8.230 nan 0.000 0.446 301 N N -4.384 114.371 118.700 0.091 0.000 3.277 301 N HA 0.153 4.893 4.740 0.001 0.000 0.278 301 N C -0.295 175.256 175.510 0.067 0.000 1.544 301 N CA -0.292 52.802 53.050 0.073 0.000 0.869 301 N CB -0.232 38.301 38.487 0.076 0.000 1.584 301 N HN -0.258 nan 8.380 nan 0.000 0.564 302 D N -1.143 119.282 120.400 0.042 0.000 2.378 302 D HA 0.003 4.643 4.640 0.001 0.000 0.222 302 D C -0.148 176.158 176.300 0.010 0.000 0.980 302 D CA 1.103 55.110 54.000 0.011 0.000 0.907 302 D CB -0.452 40.348 40.800 -0.001 0.000 0.899 302 D HN 0.534 nan 8.370 nan 0.000 0.527 303 N N -1.226 117.514 118.700 0.065 0.000 2.143 303 N HA 0.092 4.832 4.740 0.001 0.000 0.222 303 N C -0.823 174.813 175.510 0.209 0.000 1.264 303 N CA -0.244 52.859 53.050 0.089 0.000 0.897 303 N CB 1.057 39.581 38.487 0.062 0.000 1.092 303 N HN -0.095 nan 8.380 nan 0.000 0.516 304 F N 1.534 121.484 119.950 -0.001 0.000 2.659 304 F HA 0.602 5.129 4.527 0.001 0.000 0.342 304 F C -1.124 174.687 175.800 0.017 0.000 1.168 304 F CA -1.466 56.540 58.000 0.009 0.000 1.003 304 F CB 0.900 39.903 39.000 0.005 0.000 1.267 304 F HN -0.306 nan 8.300 nan 0.000 0.463 305 V N 5.882 125.716 119.914 -0.133 0.000 3.078 305 V HA 0.585 4.706 4.120 0.001 0.000 0.311 305 V C -1.581 174.397 176.094 -0.193 0.000 1.138 305 V CA -0.795 61.428 62.300 -0.129 0.000 1.007 305 V CB 2.403 34.257 31.823 0.051 0.000 1.045 305 V HN 0.698 nan 8.190 nan 0.000 0.432 306 K N 5.054 125.371 120.400 -0.138 0.000 2.394 306 K HA 0.658 4.979 4.320 0.001 0.000 0.260 306 K C -1.635 174.961 176.600 -0.006 0.000 0.967 306 K CA -0.570 55.644 56.287 -0.121 0.000 0.855 306 K CB 1.190 33.587 32.500 -0.172 0.000 1.101 306 K HN 0.692 nan 8.250 nan 0.000 0.433 307 L N 3.938 125.177 121.223 0.026 0.000 2.325 307 L HA 0.558 4.898 4.340 0.001 0.000 0.278 307 L C -0.661 176.171 176.870 -0.062 0.000 1.023 307 L CA -1.302 53.588 54.840 0.084 0.000 0.811 307 L CB 1.942 44.143 42.059 0.236 0.000 1.249 307 L HN 0.293 nan 8.230 nan 0.000 0.431 308 V N 1.378 121.166 119.914 -0.210 0.000 2.540 308 V HA 0.568 4.689 4.120 0.001 0.000 0.302 308 V C -0.349 175.508 176.094 -0.394 0.000 1.035 308 V CA -0.352 61.747 62.300 -0.336 0.000 0.873 308 V CB 1.869 33.449 31.823 -0.405 0.000 0.992 308 V HN 0.781 nan 8.190 nan 0.000 0.428 309 S N 3.591 119.070 115.700 -0.368 0.000 2.575 309 S HA 0.669 5.139 4.470 0.001 0.000 0.278 309 S C -1.558 172.867 174.600 -0.292 0.000 1.139 309 S CA -0.566 57.484 58.200 -0.250 0.000 0.954 309 S CB 0.852 64.031 63.200 -0.034 0.000 1.054 309 S HN 0.543 nan 8.310 nan 0.000 0.483 310 W N 3.742 124.919 121.300 -0.205 0.000 2.436 310 W HA 0.673 5.334 4.660 0.001 0.000 0.347 310 W C -0.551 175.940 176.519 -0.046 0.000 1.136 310 W CA -0.387 56.801 57.345 -0.261 0.000 1.286 310 W CB 0.815 29.751 29.460 -0.873 0.000 1.253 310 W HN 0.666 nan 8.180 nan 0.000 0.617 311 Y N -0.679 119.665 120.300 0.072 0.000 2.424 311 Y HA 0.253 4.803 4.550 0.001 0.000 0.323 311 Y C -1.259 174.693 175.900 0.087 0.000 1.174 311 Y CA -2.119 56.011 58.100 0.051 0.000 1.060 311 Y CB 0.502 38.978 38.460 0.026 0.000 1.314 311 Y HN 0.357 nan 8.280 nan 0.000 0.439 312 D N 3.369 123.860 120.400 0.153 0.000 2.336 312 D HA 0.093 4.734 4.640 0.001 0.000 0.249 312 D C 1.216 177.594 176.300 0.130 0.000 1.213 312 D CA 0.691 54.749 54.000 0.097 0.000 0.870 312 D CB 1.647 42.546 40.800 0.164 0.000 1.076 312 D HN 0.865 nan 8.370 nan 0.000 0.483 313 T N 1.268 115.828 114.554 0.010 0.000 2.869 313 T HA -0.188 4.163 4.350 0.001 0.000 0.270 313 T C 1.231 176.039 174.700 0.181 0.000 1.082 313 T CA 1.259 63.420 62.100 0.102 0.000 1.123 313 T CB 0.082 68.950 68.868 -0.002 0.000 0.856 313 T HN 0.501 nan 8.240 nan 0.000 0.499 314 E N 0.296 120.610 120.200 0.190 0.000 2.207 314 E HA 0.062 4.412 4.350 0.001 0.000 0.197 314 E C 2.494 179.211 176.600 0.195 0.000 0.914 314 E CA 0.742 57.270 56.400 0.213 0.000 0.914 314 E CB 0.041 29.889 29.700 0.246 0.000 0.893 314 E HN 0.395 nan 8.360 nan 0.000 0.479 315 T N 0.732 115.395 114.554 0.182 0.000 2.708 315 T HA -0.134 4.217 4.350 0.001 0.000 0.266 315 T C 1.918 176.693 174.700 0.125 0.000 1.037 315 T CA 1.341 63.510 62.100 0.115 0.000 1.146 315 T CB -0.659 68.288 68.868 0.132 0.000 0.865 315 T HN 0.314 nan 8.240 nan 0.000 0.435 316 G N 0.102 109.005 108.800 0.172 0.000 2.453 316 G HA2 -0.246 3.714 3.960 0.001 0.000 0.215 316 G HA3 -0.246 3.714 3.960 0.001 0.000 0.215 316 G C 1.381 176.376 174.900 0.159 0.000 1.201 316 G CA 0.822 46.019 45.100 0.161 0.000 0.784 316 G HN 0.486 nan 8.290 nan 0.000 0.545 317 Y N 2.174 122.536 120.300 0.103 0.000 2.081 317 Y HA -0.216 4.334 4.550 0.001 0.000 0.280 317 Y C 3.211 179.154 175.900 0.071 0.000 1.163 317 Y CA 2.027 60.182 58.100 0.091 0.000 1.135 317 Y CB -0.477 38.049 38.460 0.110 0.000 0.970 317 Y HN 0.236 nan 8.280 nan 0.000 0.498 318 S N 0.534 116.290 115.700 0.092 0.000 2.374 318 S HA -0.235 4.236 4.470 0.001 0.000 0.227 318 S C 1.800 176.366 174.600 -0.057 0.000 1.037 318 S CA 1.438 59.638 58.200 -0.001 0.000 1.024 318 S CB -0.476 62.758 63.200 0.056 0.000 0.861 318 S HN 0.575 nan 8.310 nan 0.000 0.456 319 N N 0.656 119.341 118.700 -0.026 0.000 2.244 319 N HA -0.032 4.709 4.740 0.001 0.000 0.183 319 N C 1.445 176.927 175.510 -0.047 0.000 1.016 319 N CA 0.901 53.935 53.050 -0.027 0.000 0.866 319 N CB -0.069 38.416 38.487 -0.002 0.000 0.980 319 N HN 0.197 nan 8.380 nan 0.000 0.430 320 K N 0.653 121.004 120.400 -0.082 0.000 2.296 320 K HA 0.069 4.390 4.320 0.001 0.000 0.200 320 K C 1.919 178.471 176.600 -0.080 0.000 1.048 320 K CA 0.133 56.375 56.287 -0.075 0.000 0.966 320 K CB -0.350 32.092 32.500 -0.096 0.000 0.754 320 K HN -0.053 nan 8.250 nan 0.000 0.466 321 V N 0.579 120.370 119.914 -0.205 0.000 2.358 321 V HA -0.201 3.919 4.120 0.001 0.000 0.246 321 V C 1.885 177.929 176.094 -0.084 0.000 1.047 321 V CA 1.239 63.429 62.300 -0.183 0.000 1.035 321 V CB -0.346 31.347 31.823 -0.216 0.000 0.658 321 V HN 0.156 nan 8.190 nan 0.000 0.452 322 L N -0.049 121.135 121.223 -0.065 0.000 2.093 322 L HA -0.135 4.206 4.340 0.001 0.000 0.208 322 L C 2.152 179.011 176.870 -0.018 0.000 1.085 322 L CA 1.790 56.603 54.840 -0.044 0.000 0.755 322 L CB -1.175 40.861 42.059 -0.038 0.000 0.904 322 L HN 0.335 nan 8.230 nan 0.000 0.435 323 D N -1.029 119.386 120.400 0.025 0.000 2.117 323 D HA -0.178 4.462 4.640 0.001 0.000 0.197 323 D C 2.188 178.578 176.300 0.151 0.000 0.987 323 D CA 0.899 54.964 54.000 0.109 0.000 0.829 323 D CB -0.068 40.818 40.800 0.144 0.000 0.961 323 D HN 0.153 nan 8.370 nan 0.000 0.460 324 L N 0.881 122.163 121.223 0.097 0.000 2.056 324 L HA -0.064 4.276 4.340 0.001 0.000 0.207 324 L C 2.131 178.843 176.870 -0.263 0.000 1.078 324 L CA 1.239 55.948 54.840 -0.219 0.000 0.749 324 L CB -0.537 41.424 42.059 -0.164 0.000 0.901 324 L HN -0.004 nan 8.230 nan 0.000 0.433 325 I N -0.424 120.052 120.570 -0.158 0.000 2.208 325 I HA -0.334 3.836 4.170 0.001 0.000 0.245 325 I C 2.558 178.580 176.117 -0.158 0.000 1.097 325 I CA 1.297 62.499 61.300 -0.163 0.000 1.363 325 I CB -0.632 37.298 38.000 -0.116 0.000 1.051 325 I HN 0.375 nan 8.210 nan 0.000 0.413 326 A N -0.077 122.684 122.820 -0.099 0.000 1.898 326 A HA -0.297 4.023 4.320 0.001 0.000 0.216 326 A C 2.173 179.693 177.584 -0.106 0.000 1.181 326 A CA 2.035 54.027 52.037 -0.075 0.000 0.620 326 A CB -0.956 18.032 19.000 -0.019 0.000 0.819 326 A HN 0.506 nan 8.150 nan 0.000 0.442 327 H N 0.855 119.789 119.070 -0.226 0.000 2.319 327 H HA -0.112 4.445 4.556 0.001 0.000 0.299 327 H C 1.799 176.860 175.328 -0.445 0.000 1.092 327 H CA 2.098 57.955 56.048 -0.318 0.000 1.302 327 H CB -0.330 29.131 29.762 -0.501 0.000 1.373 327 H HN 0.557 nan 8.280 nan 0.000 0.497 328 I N -2.153 118.029 120.570 -0.647 0.000 3.001 328 I HA -0.012 4.159 4.170 0.001 0.000 0.268 328 I C 1.163 177.081 176.117 -0.331 0.000 1.267 328 I CA 1.208 62.048 61.300 -0.766 0.000 1.472 328 I CB -0.087 37.420 38.000 -0.822 0.000 1.089 328 I HN 0.030 nan 8.210 nan 0.000 0.468 329 S N 1.057 116.604 115.700 -0.256 0.000 2.671 329 S HA 0.181 4.652 4.470 0.001 0.000 0.220 329 S C 0.031 174.552 174.600 -0.132 0.000 0.951 329 S CA -0.300 57.808 58.200 -0.152 0.000 0.932 329 S CB -0.387 62.739 63.200 -0.124 0.000 0.777 329 S HN 0.495 nan 8.310 nan 0.000 0.508 330 K N 0.000 120.291 120.400 -0.181 0.000 2.780 330 K HA 0.000 4.321 4.320 0.001 0.000 0.191 330 K CA 0.000 56.196 56.287 -0.151 0.000 0.838 330 K CB 0.000 32.447 32.500 -0.088 0.000 1.064 330 K HN 0.000 nan 8.250 nan 0.000 0.543