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 2p6e_1_C DATA FIRST_RESID 4 DATA SEQUENCE EDKAKKLENL LKLLQLNNDD TSKFTQEXXX XXXDHKFWRT QPVKDFDEKV DATA SEQUENCE VEEGPIDKPK TPEDISDKPL PLLSSFEWCS IDVDNKKQLE DVFVLLNENY DATA SEQUENCE VEDRDAGFRF NYTKEFFNWA LKSPGWKKDW HIGVRVKETQ KLVAFISAIP DATA SEQUENCE VTLGVRGKQV PSVEINFLCV HKQLRSKRLT PVLIKEITRR VNKCDIWHAL DATA SEQUENCE YTAGIVLPAP VSTCRYTHRP LNWKKLYEVD FTGLPDGHTE EDMIAENALP DATA SEQUENCE AKTKTAGLRK LKKEDIDQVF ELFKRYQSRF ELIQIFTKEE FEHNFIGEES DATA SEQUENCE LPLDKQVIFS YVVEQPDGKI TDFFSFYSLP FTILNNTKYK DLGIGYLYYY DATA SEQUENCE ATDADFQFKD RFDPKATKAL KTRLCELIYD ACILAKNANM DVFNALTSQD DATA SEQUENCE NTLFLDDLKF GPGDGFLNFY LFNYRAKPIT GGLNPDNSND IKRRSNVGVV DATA SEQUENCE ML 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.625 176.600 0.042 0.000 1.382 4 E CA 0.000 56.429 56.400 0.049 0.000 0.976 4 E CB 0.000 29.722 29.700 0.037 0.000 0.812 5 D N 1.081 121.498 120.400 0.029 0.000 2.317 5 D HA 0.018 4.658 4.640 0.000 0.000 0.211 5 D C 1.636 177.944 176.300 0.012 0.000 0.966 5 D CA 0.796 54.806 54.000 0.018 0.000 0.876 5 D CB 0.235 41.043 40.800 0.013 0.000 0.927 5 D HN -0.025 nan 8.370 nan 0.000 0.519 6 K N 0.212 120.626 120.400 0.024 0.000 2.155 6 K HA 0.058 4.378 4.320 0.000 0.000 0.203 6 K C 1.790 178.409 176.600 0.030 0.000 1.052 6 K CA 0.885 57.188 56.287 0.027 0.000 0.948 6 K CB 0.047 32.571 32.500 0.040 0.000 0.728 6 K HN -0.003 nan 8.250 nan 0.000 0.448 7 A N 0.991 123.840 122.820 0.049 0.000 1.897 7 A HA -0.105 4.215 4.320 0.000 0.000 0.215 7 A C 1.713 179.244 177.584 -0.088 0.000 1.181 7 A CA 1.189 53.263 52.037 0.062 0.000 0.620 7 A CB -0.241 18.846 19.000 0.145 0.000 0.821 7 A HN 0.117 nan 8.150 nan 0.000 0.443 8 K N 0.125 120.498 120.400 -0.044 0.000 2.026 8 K HA -0.155 4.165 4.320 0.000 0.000 0.208 8 K C 2.095 178.628 176.600 -0.112 0.000 1.048 8 K CA 1.615 57.861 56.287 -0.069 0.000 0.929 8 K CB -0.321 32.167 32.500 -0.019 0.000 0.713 8 K HN 0.553 nan 8.250 nan 0.000 0.439 9 K N 1.265 121.618 120.400 -0.078 0.000 2.001 9 K HA -0.066 4.254 4.320 0.000 0.000 0.208 9 K C 2.313 178.850 176.600 -0.104 0.000 1.048 9 K CA 0.867 57.111 56.287 -0.071 0.000 0.932 9 K CB -0.058 32.421 32.500 -0.036 0.000 0.715 9 K HN -0.006 nan 8.250 nan 0.000 0.437 10 L N 0.859 122.014 121.223 -0.114 0.000 2.056 10 L HA -0.136 4.204 4.340 0.000 0.000 0.207 10 L C 2.641 179.358 176.870 -0.254 0.000 1.078 10 L CA 1.337 56.111 54.840 -0.109 0.000 0.749 10 L CB -0.429 41.628 42.059 -0.002 0.000 0.901 10 L HN 0.403 nan 8.230 nan 0.000 0.433 11 E N 0.273 120.125 120.200 -0.581 0.000 2.160 11 E HA -0.235 4.115 4.350 0.000 0.000 0.195 11 E C 1.747 178.132 176.600 -0.359 0.000 0.991 11 E CA 1.144 57.027 56.400 -0.861 0.000 0.810 11 E CB 0.147 29.137 29.700 -1.183 0.000 0.742 11 E HN 0.487 nan 8.360 nan 0.000 0.466 12 N N 0.109 118.668 118.700 -0.234 0.000 2.290 12 N HA -0.063 4.677 4.740 0.000 0.000 0.179 12 N C 1.832 177.281 175.510 -0.101 0.000 1.016 12 N CA 0.452 53.420 53.050 -0.136 0.000 0.871 12 N CB -0.040 38.386 38.487 -0.101 0.000 0.987 12 N HN 0.166 nan 8.380 nan 0.000 0.431 13 L N 0.584 121.751 121.223 -0.092 0.000 2.275 13 L HA -0.071 4.270 4.340 0.000 0.000 0.215 13 L C 2.008 178.840 176.870 -0.063 0.000 1.119 13 L CA 0.537 55.340 54.840 -0.063 0.000 0.790 13 L CB -0.166 41.867 42.059 -0.044 0.000 0.919 13 L HN 0.088 nan 8.230 nan 0.000 0.443 14 L N -0.774 120.403 121.223 -0.076 0.000 2.095 14 L HA -0.125 4.215 4.340 0.000 0.000 0.204 14 L C 2.340 179.154 176.870 -0.093 0.000 1.080 14 L CA 1.668 56.472 54.840 -0.059 0.000 0.759 14 L CB -0.380 41.671 42.059 -0.012 0.000 0.914 14 L HN 0.086 nan 8.230 nan 0.000 0.439 15 K N -1.200 119.144 120.400 -0.094 0.000 2.148 15 K HA -0.115 4.205 4.320 0.000 0.000 0.204 15 K C 1.833 178.371 176.600 -0.103 0.000 1.050 15 K CA 0.900 57.130 56.287 -0.095 0.000 0.942 15 K CB -0.123 32.331 32.500 -0.077 0.000 0.724 15 K HN 0.107 nan 8.250 nan 0.000 0.446 16 L N 0.291 121.462 121.223 -0.087 0.000 2.156 16 L HA -0.080 4.260 4.340 0.000 0.000 0.208 16 L C 1.941 178.760 176.870 -0.086 0.000 1.095 16 L CA 1.078 55.877 54.840 -0.069 0.000 0.770 16 L CB -0.413 41.617 42.059 -0.049 0.000 0.914 16 L HN 0.126 nan 8.230 nan 0.000 0.439 17 L N -0.858 120.297 121.223 -0.115 0.000 2.141 17 L HA -0.139 4.201 4.340 0.000 0.000 0.209 17 L C 1.778 178.465 176.870 -0.306 0.000 1.094 17 L CA 1.591 56.349 54.840 -0.138 0.000 0.763 17 L CB -0.223 41.769 42.059 -0.113 0.000 0.908 17 L HN 0.325 nan 8.230 nan 0.000 0.437 18 Q N -0.365 119.167 119.800 -0.445 0.000 2.211 18 Q HA 0.237 4.577 4.340 0.000 0.000 0.231 18 Q C -0.457 175.283 176.000 -0.433 0.000 0.865 18 Q CA -0.292 54.942 55.803 -0.950 0.000 0.997 18 Q CB 0.335 28.578 28.738 -0.824 0.000 1.101 18 Q HN 0.382 nan 8.270 nan 0.000 0.468 19 L N 3.008 124.137 121.223 -0.157 0.000 2.367 19 L HA 0.199 4.539 4.340 0.000 0.000 0.275 19 L C 0.205 177.159 176.870 0.140 0.000 1.129 19 L CA 0.004 54.847 54.840 0.005 0.000 0.839 19 L CB 0.227 42.289 42.059 0.005 0.000 1.133 19 L HN 0.347 nan 8.230 nan 0.000 0.453 20 N N 1.391 120.190 118.700 0.164 0.000 2.927 20 N HA 0.266 5.006 4.740 0.000 0.000 0.248 20 N C -0.881 174.705 175.510 0.127 0.000 1.443 20 N CA -0.809 52.353 53.050 0.187 0.000 0.870 20 N CB 1.073 39.732 38.487 0.287 0.000 1.444 20 N HN 0.317 nan 8.380 nan 0.000 0.519 21 N N 0.249 119.011 118.700 0.103 0.000 2.185 21 N HA 0.002 4.742 4.740 0.000 0.000 0.243 21 N C -0.501 175.050 175.510 0.069 0.000 1.276 21 N CA 0.295 53.388 53.050 0.071 0.000 0.941 21 N CB -0.437 38.081 38.487 0.053 0.000 1.129 21 N HN 0.644 nan 8.380 nan 0.000 0.417 22 D N 1.046 121.473 120.400 0.045 0.000 2.482 22 D HA 0.027 4.667 4.640 0.000 0.000 0.244 22 D C -1.110 175.222 176.300 0.053 0.000 1.242 22 D CA 0.160 54.182 54.000 0.037 0.000 1.097 22 D CB -0.819 39.982 40.800 0.002 0.000 1.109 22 D HN 0.163 nan 8.370 nan 0.000 0.510 23 D N 0.782 121.239 120.400 0.094 0.000 2.351 23 D HA 0.007 4.648 4.640 0.000 0.000 0.251 23 D C 0.162 176.559 176.300 0.161 0.000 1.137 23 D CA -0.160 53.919 54.000 0.131 0.000 0.879 23 D CB 0.739 41.639 40.800 0.166 0.000 1.181 23 D HN 0.209 nan 8.370 nan 0.000 0.448 24 T N 0.761 115.427 114.554 0.187 0.000 3.859 24 T HA 0.219 4.569 4.350 0.000 0.000 0.251 24 T C 0.231 175.153 174.700 0.371 0.000 1.079 24 T CA -0.346 61.955 62.100 0.335 0.000 1.151 24 T CB -0.547 68.471 68.868 0.249 0.000 1.173 24 T HN 0.381 nan 8.240 nan 0.000 0.885 25 S N 1.505 117.368 115.700 0.271 0.000 3.600 25 S HA -0.110 4.360 4.470 0.000 0.000 0.695 25 S C -0.468 174.249 174.600 0.195 0.000 0.535 25 S CA -0.152 58.175 58.200 0.211 0.000 1.453 25 S CB -0.907 62.452 63.200 0.264 0.000 0.928 25 S HN 1.070 nan 8.310 nan 0.000 1.029 26 K N 2.896 123.400 120.400 0.174 0.000 2.551 26 K HA 0.588 4.908 4.320 0.000 0.000 0.269 26 K C -1.754 174.989 176.600 0.239 0.000 0.949 26 K CA -0.785 55.620 56.287 0.197 0.000 0.849 26 K CB 1.132 33.744 32.500 0.187 0.000 1.411 26 K HN 0.437 nan 8.250 nan 0.000 0.432 27 F N 2.722 122.715 119.950 0.072 0.000 2.449 27 F HA 0.310 4.837 4.527 0.000 0.000 0.344 27 F C -0.763 175.077 175.800 0.067 0.000 1.180 27 F CA -0.258 57.776 58.000 0.057 0.000 1.209 27 F CB 0.694 39.722 39.000 0.046 0.000 1.440 27 F HN 0.264 nan 8.300 nan 0.000 0.526 28 T N 3.528 117.977 114.554 -0.176 0.000 2.853 28 T HA 0.034 4.384 4.350 0.000 0.000 0.298 28 T C 0.544 174.985 174.700 -0.432 0.000 0.978 28 T CA -0.014 61.954 62.100 -0.220 0.000 1.152 28 T CB 0.540 69.357 68.868 -0.085 0.000 0.914 28 T HN 0.517 nan 8.240 nan 0.000 0.539 29 Q N 2.671 122.239 119.800 -0.385 0.000 3.179 29 Q HA 0.190 4.530 4.340 0.000 0.000 0.328 29 Q C 0.292 176.168 176.000 -0.206 0.000 1.336 29 Q CA 0.272 55.848 55.803 -0.378 0.000 0.939 29 Q CB 0.127 28.719 28.738 -0.243 0.000 1.658 29 Q HN 0.662 nan 8.270 nan 0.000 0.486 38 H N 2.111 121.280 119.070 0.165 0.000 2.756 38 H HA -0.139 4.417 4.556 0.000 0.000 0.315 38 H C 0.005 175.469 175.328 0.227 0.000 1.210 38 H CA 0.926 57.119 56.048 0.242 0.000 1.150 38 H CB -0.879 29.038 29.762 0.258 0.000 1.463 38 H HN 0.406 nan 8.280 nan 0.000 0.427 39 K N 0.009 120.561 120.400 0.254 0.000 3.225 39 K HA 0.099 4.419 4.320 0.000 0.000 0.282 39 K C 0.918 177.666 176.600 0.246 0.000 1.060 39 K CA 0.181 56.587 56.287 0.197 0.000 1.186 39 K CB 0.110 32.688 32.500 0.131 0.000 1.214 39 K HN 0.306 nan 8.250 nan 0.000 0.428 40 F N -2.729 117.276 119.950 0.092 0.000 2.072 40 F HA 0.116 4.643 4.527 0.000 0.000 0.284 40 F C 0.376 176.143 175.800 -0.054 0.000 0.941 40 F CA -0.361 57.609 58.000 -0.049 0.000 1.151 40 F CB 0.037 38.929 39.000 -0.180 0.000 1.308 40 F HN 0.010 nan 8.300 nan 0.000 0.677 41 W N 3.149 124.401 121.300 -0.081 0.000 2.425 41 W HA 0.027 4.687 4.660 0.000 0.000 0.277 41 W C 2.540 178.982 176.519 -0.129 0.000 1.231 41 W CA 1.555 58.780 57.345 -0.201 0.000 1.248 41 W CB -0.235 29.234 29.460 0.015 0.000 1.117 41 W HN 0.097 nan 8.180 nan 0.000 0.568 42 R N 0.273 120.873 120.500 0.166 0.000 2.152 42 R HA -0.101 4.239 4.340 0.000 0.000 0.232 42 R C 1.495 177.809 176.300 0.024 0.000 1.117 42 R CA 1.789 57.952 56.100 0.105 0.000 0.981 42 R CB -1.366 29.013 30.300 0.131 0.000 0.870 42 R HN 0.159 nan 8.270 nan 0.000 0.451 43 T N -2.332 112.190 114.554 -0.053 0.000 3.206 43 T HA 0.178 4.528 4.350 0.000 0.000 0.253 43 T C 0.143 174.750 174.700 -0.156 0.000 1.042 43 T CA -0.542 61.504 62.100 -0.089 0.000 0.931 43 T CB 0.292 69.111 68.868 -0.082 0.000 1.029 43 T HN 0.067 nan 8.240 nan 0.000 0.564 44 Q N 1.671 121.383 119.800 -0.148 0.000 2.342 44 Q HA 0.375 4.715 4.340 0.000 0.000 0.267 44 Q C -2.900 173.117 176.000 0.029 0.000 1.038 44 Q CA -2.496 53.243 55.803 -0.107 0.000 0.832 44 Q CB 2.152 30.734 28.738 -0.259 0.000 1.323 44 Q HN 0.063 nan 8.270 nan 0.000 0.448 45 P HA -0.010 nan 4.420 nan 0.000 0.238 45 P C -0.606 176.599 177.300 -0.159 0.000 1.679 45 P CA 0.329 63.331 63.100 -0.163 0.000 1.080 45 P CB -0.245 31.242 31.700 -0.356 0.000 1.961 46 V N -1.807 118.115 119.914 0.013 0.000 3.130 46 V HA 0.524 4.644 4.120 0.000 0.000 0.310 46 V C 0.139 176.231 176.094 -0.003 0.000 1.158 46 V CA -1.536 60.803 62.300 0.066 0.000 1.029 46 V CB 2.238 34.183 31.823 0.204 0.000 1.057 46 V HN -0.055 nan 8.190 nan 0.000 0.436 47 K N 0.611 120.995 120.400 -0.027 0.000 2.286 47 K HA 0.159 4.480 4.320 0.000 0.000 0.256 47 K C -0.732 175.786 176.600 -0.137 0.000 0.999 47 K CA -0.054 56.190 56.287 -0.072 0.000 0.908 47 K CB 0.541 32.996 32.500 -0.075 0.000 0.981 47 K HN 0.987 nan 8.250 nan 0.000 0.500 48 D N 0.676 121.003 120.400 -0.122 0.000 2.350 48 D HA 0.171 4.811 4.640 0.000 0.000 0.238 48 D C 0.810 177.030 176.300 -0.134 0.000 0.989 48 D CA -0.515 53.405 54.000 -0.134 0.000 0.921 48 D CB 0.894 41.694 40.800 -0.001 0.000 1.297 48 D HN 0.343 nan 8.370 nan 0.000 0.490 49 F N 0.581 120.525 119.950 -0.009 0.000 2.171 49 F HA -0.168 4.359 4.527 0.000 0.000 0.300 49 F C 2.190 177.992 175.800 0.003 0.000 1.090 49 F CA 1.109 59.107 58.000 -0.003 0.000 1.293 49 F CB -0.119 38.876 39.000 -0.008 0.000 1.013 49 F HN 0.379 nan 8.300 nan 0.000 0.486 50 D N 0.295 120.802 120.400 0.179 0.000 2.277 50 D HA -0.170 4.470 4.640 0.000 0.000 0.208 50 D C 0.661 176.996 176.300 0.057 0.000 0.962 50 D CA 0.307 54.369 54.000 0.103 0.000 0.865 50 D CB -1.039 39.812 40.800 0.084 0.000 0.939 50 D HN 0.367 nan 8.370 nan 0.000 0.510 51 E N 0.930 121.152 120.200 0.037 0.000 2.161 51 E HA -0.017 4.333 4.350 0.000 0.000 0.263 51 E C -0.421 176.185 176.600 0.010 0.000 1.185 51 E CA -0.379 56.028 56.400 0.012 0.000 0.938 51 E CB 0.252 29.947 29.700 -0.008 0.000 1.023 51 E HN -0.191 nan 8.360 nan 0.000 0.433 52 K N 4.991 125.398 120.400 0.012 0.000 2.155 52 K HA 0.073 4.393 4.320 0.000 0.000 0.240 52 K C -0.753 175.847 176.600 0.001 0.000 1.193 52 K CA -0.298 55.995 56.287 0.009 0.000 1.104 52 K CB 0.000 32.507 32.500 0.011 0.000 1.558 52 K HN 0.338 nan 8.250 nan 0.000 0.313 53 V N 4.563 124.475 119.914 -0.003 0.000 2.509 53 V HA -0.039 4.081 4.120 0.000 0.000 0.297 53 V C 0.767 176.856 176.094 -0.008 0.000 1.014 53 V CA 0.451 62.745 62.300 -0.011 0.000 1.127 53 V CB 0.732 32.547 31.823 -0.014 0.000 0.925 53 V HN 0.568 nan 8.190 nan 0.000 0.480 54 V N 5.488 125.394 119.914 -0.014 0.000 2.795 54 V HA 0.256 4.376 4.120 0.000 0.000 0.243 54 V C 0.952 177.038 176.094 -0.014 0.000 1.069 54 V CA 0.981 63.274 62.300 -0.011 0.000 1.089 54 V CB 0.135 31.952 31.823 -0.011 0.000 0.756 54 V HN 0.930 nan 8.190 nan 0.000 0.471 55 E N 0.377 120.561 120.200 -0.026 0.000 2.248 55 E HA 0.379 4.729 4.350 0.000 0.000 0.267 55 E C -1.096 175.468 176.600 -0.060 0.000 0.877 55 E CA -0.461 55.919 56.400 -0.034 0.000 0.759 55 E CB 1.892 31.569 29.700 -0.037 0.000 1.182 55 E HN 0.470 nan 8.360 nan 0.000 0.418 56 E N 1.186 121.351 120.200 -0.058 0.000 2.242 56 E HA 0.700 5.050 4.350 0.000 0.000 0.275 56 E C -0.114 176.314 176.600 -0.285 0.000 1.002 56 E CA -0.749 55.578 56.400 -0.121 0.000 0.841 56 E CB 1.831 31.555 29.700 0.041 0.000 1.109 56 E HN 0.652 nan 8.360 nan 0.000 0.394 57 G N 1.766 110.168 108.800 -0.664 0.000 2.336 57 G HA2 0.126 4.086 3.960 0.000 0.000 0.300 57 G HA3 0.126 4.086 3.960 0.000 0.000 0.300 57 G C -3.061 171.430 174.900 -0.682 0.000 1.375 57 G CA -1.163 43.474 45.100 -0.772 0.000 0.885 57 G HN 0.263 nan 8.290 nan 0.000 0.599 58 P HA 0.187 nan 4.420 nan 0.000 0.266 58 P C 0.627 177.847 177.300 -0.133 0.000 1.180 58 P CA 0.210 63.260 63.100 -0.084 0.000 0.765 58 P CB 0.483 32.207 31.700 0.039 0.000 0.806 59 I N 0.164 120.669 120.570 -0.109 0.000 3.172 59 I HA 0.081 4.251 4.170 0.000 0.000 0.278 59 I C 0.217 176.274 176.117 -0.100 0.000 1.174 59 I CA 0.548 61.781 61.300 -0.111 0.000 1.445 59 I CB -0.119 37.812 38.000 -0.115 0.000 1.175 59 I HN 0.154 nan 8.210 nan 0.000 0.447 60 D N 4.263 124.601 120.400 -0.104 0.000 2.422 60 D HA 0.069 4.709 4.640 0.000 0.000 0.227 60 D C -0.095 176.131 176.300 -0.124 0.000 1.190 60 D CA -0.211 53.734 54.000 -0.092 0.000 0.905 60 D CB 0.386 41.153 40.800 -0.056 0.000 1.034 60 D HN 0.075 nan 8.370 nan 0.000 0.507 61 K N 2.192 122.524 120.400 -0.115 0.000 2.511 61 K HA -0.011 4.309 4.320 0.000 0.000 0.277 61 K C -2.407 174.075 176.600 -0.197 0.000 1.025 61 K CA -0.879 55.329 56.287 -0.132 0.000 1.112 61 K CB -0.615 31.826 32.500 -0.099 0.000 0.859 61 K HN 0.074 nan 8.250 nan 0.000 0.485 62 P HA -0.078 nan 4.420 nan 0.000 0.263 62 P C -0.678 176.365 177.300 -0.428 0.000 1.162 62 P CA 0.731 63.588 63.100 -0.405 0.000 0.758 62 P CB 0.207 31.731 31.700 -0.295 0.000 0.773 63 K N 0.703 120.664 120.400 -0.732 0.000 2.400 63 K HA 0.650 4.970 4.320 0.000 0.000 0.246 63 K C -0.302 176.017 176.600 -0.469 0.000 0.995 63 K CA -0.808 55.183 56.287 -0.493 0.000 0.840 63 K CB 2.074 34.401 32.500 -0.288 0.000 1.293 63 K HN 0.264 nan 8.250 nan 0.000 0.445 64 T N 0.433 114.948 114.554 -0.065 0.000 2.888 64 T HA 0.303 4.653 4.350 0.000 0.000 0.284 64 T C -2.108 172.753 174.700 0.269 0.000 1.017 64 T CA -2.583 59.580 62.100 0.104 0.000 1.022 64 T CB 1.031 69.921 68.868 0.037 0.000 1.013 64 T HN 0.157 nan 8.240 nan 0.000 0.465 65 P HA -0.124 nan 4.420 nan 0.000 0.220 65 P C 1.009 178.377 177.300 0.113 0.000 1.142 65 P CA 0.888 64.104 63.100 0.193 0.000 0.801 65 P CB 0.270 32.056 31.700 0.143 0.000 0.764 66 E N 1.176 121.435 120.200 0.099 0.000 2.028 66 E HA -0.181 4.169 4.350 0.000 0.000 0.190 66 E C 0.889 177.525 176.600 0.060 0.000 0.984 66 E CA 1.638 58.075 56.400 0.061 0.000 0.800 66 E CB -0.979 28.747 29.700 0.044 0.000 0.758 66 E HN 0.322 nan 8.360 nan 0.000 0.448 67 D N -0.354 120.092 120.400 0.077 0.000 2.413 67 D HA 0.060 4.700 4.640 0.000 0.000 0.237 67 D C -0.281 176.074 176.300 0.091 0.000 1.171 67 D CA -0.014 54.026 54.000 0.067 0.000 0.839 67 D CB 0.068 40.897 40.800 0.047 0.000 0.950 67 D HN 0.013 nan 8.370 nan 0.000 0.499 68 I N 1.820 122.445 120.570 0.091 0.000 2.468 68 I HA 0.144 4.314 4.170 0.000 0.000 0.284 68 I C 0.181 176.310 176.117 0.020 0.000 1.038 68 I CA -0.922 60.414 61.300 0.060 0.000 1.083 68 I CB 1.274 39.310 38.000 0.060 0.000 1.223 68 I HN 0.151 nan 8.210 nan 0.000 0.443 69 S N 3.529 119.233 115.700 0.005 0.000 2.572 69 S HA 0.140 4.610 4.470 0.000 0.000 0.279 69 S C 0.278 174.863 174.600 -0.025 0.000 1.341 69 S CA -0.513 57.684 58.200 -0.005 0.000 1.043 69 S CB 0.760 63.958 63.200 -0.003 0.000 0.887 69 S HN 0.574 nan 8.310 nan 0.000 0.516 70 D N 0.029 120.416 120.400 -0.022 0.000 2.889 70 D HA 0.132 4.772 4.640 0.000 0.000 0.243 70 D C 0.073 176.352 176.300 -0.036 0.000 1.270 70 D CA -0.562 53.417 54.000 -0.035 0.000 0.838 70 D CB -0.294 40.491 40.800 -0.024 0.000 1.040 70 D HN 0.694 nan 8.370 nan 0.000 0.480 71 K N -0.077 120.301 120.400 -0.036 0.000 2.358 71 K HA 0.504 4.824 4.320 0.000 0.000 0.260 71 K C -3.079 173.491 176.600 -0.051 0.000 0.956 71 K CA -1.951 54.321 56.287 -0.025 0.000 0.834 71 K CB 1.684 34.185 32.500 0.002 0.000 1.102 71 K HN -0.241 nan 8.250 nan 0.000 0.431 72 P HA 0.006 nan 4.420 nan 0.000 0.263 72 P C -0.337 176.983 177.300 0.035 0.000 1.195 72 P CA -0.279 62.714 63.100 -0.177 0.000 0.762 72 P CB 0.334 31.902 31.700 -0.219 0.000 0.799 73 L N 6.456 127.697 121.223 0.029 0.000 2.516 73 L HA 0.049 4.389 4.340 0.000 0.000 0.288 73 L C -1.677 175.386 176.870 0.320 0.000 1.246 73 L CA -0.508 54.429 54.840 0.162 0.000 0.844 73 L CB -0.914 41.220 42.059 0.125 0.000 1.106 73 L HN 0.375 nan 8.230 nan 0.000 0.509 74 P HA 0.242 nan 4.420 nan 0.000 0.271 74 P C -0.891 176.471 177.300 0.104 0.000 1.218 74 P CA -0.126 63.056 63.100 0.137 0.000 0.780 74 P CB 0.578 32.324 31.700 0.078 0.000 0.901 75 L N 1.447 122.693 121.223 0.038 0.000 2.301 75 L HA 0.465 4.805 4.340 0.000 0.000 0.264 75 L C 0.077 176.962 176.870 0.024 0.000 1.016 75 L CA -1.296 53.526 54.840 -0.029 0.000 0.821 75 L CB 1.244 43.205 42.059 -0.163 0.000 1.346 75 L HN 0.164 nan 8.230 nan 0.000 0.429 76 L N 0.770 122.040 121.223 0.078 0.000 2.397 76 L HA 0.203 4.543 4.340 0.000 0.000 0.271 76 L C 0.455 177.341 176.870 0.026 0.000 1.148 76 L CA -0.310 54.575 54.840 0.075 0.000 0.825 76 L CB 1.192 43.319 42.059 0.114 0.000 1.117 76 L HN 0.674 nan 8.230 nan 0.000 0.456 77 S N 1.449 117.118 115.700 -0.052 0.000 2.552 77 S HA 0.381 4.851 4.470 0.000 0.000 0.289 77 S C 0.916 175.360 174.600 -0.260 0.000 1.304 77 S CA -0.033 58.100 58.200 -0.113 0.000 1.063 77 S CB 1.034 64.182 63.200 -0.087 0.000 0.848 77 S HN 1.087 nan 8.310 nan 0.000 0.499 78 S N 0.857 116.391 115.700 -0.278 0.000 1.538 78 S HA -0.086 4.384 4.470 0.000 0.000 0.249 78 S C 0.131 174.446 174.600 -0.475 0.000 0.938 78 S CA 0.148 58.089 58.200 -0.432 0.000 1.162 78 S CB -2.272 nan 63.200 nan 0.000 1.368 78 S HN 0.676 nan 8.310 nan 0.000 0.522 79 F N 2.446 122.313 119.950 -0.140 0.000 2.432 79 F HA 0.650 5.177 4.527 0.000 0.000 0.329 79 F C 0.545 176.216 175.800 -0.216 0.000 1.076 79 F CA -0.083 57.800 58.000 -0.195 0.000 1.018 79 F CB 1.444 40.283 39.000 -0.268 0.000 1.201 79 F HN 0.475 nan 8.300 nan 0.000 0.489 80 E N 0.646 120.839 120.200 -0.011 0.000 2.408 80 E HA 0.335 4.685 4.350 0.000 0.000 0.275 80 E C -1.991 174.515 176.600 -0.157 0.000 0.935 80 E CA -1.011 55.336 56.400 -0.088 0.000 0.775 80 E CB 1.522 31.228 29.700 0.010 0.000 1.277 80 E HN 0.575 nan 8.360 nan 0.000 0.455 81 W N 0.936 122.259 121.300 0.038 0.000 2.215 81 W HA 0.491 5.151 4.660 0.000 0.000 0.342 81 W C 0.212 176.749 176.519 0.030 0.000 1.237 81 W CA -0.136 57.221 57.345 0.020 0.000 1.283 81 W CB 1.274 30.736 29.460 0.004 0.000 1.131 81 W HN 0.773 nan 8.180 nan 0.000 0.606 82 C N -0.727 118.784 119.300 0.352 0.000 3.311 82 C HA 0.812 5.272 4.460 0.000 0.000 0.325 82 C C -0.630 174.482 174.990 0.204 0.000 1.352 82 C CA -1.003 58.146 59.018 0.218 0.000 1.308 82 C CB 1.244 29.077 27.740 0.155 0.000 1.619 82 C HN 0.528 nan 8.230 nan 0.000 0.469 83 S N 1.099 116.895 115.700 0.159 0.000 2.503 83 S HA 0.760 5.230 4.470 0.000 0.000 0.301 83 S C -0.591 174.122 174.600 0.188 0.000 1.087 83 S CA -0.438 57.862 58.200 0.168 0.000 1.042 83 S CB 1.065 64.338 63.200 0.121 0.000 1.043 83 S HN 0.659 nan 8.310 nan 0.000 0.489 84 I N 2.886 123.613 120.570 0.262 0.000 2.304 84 I HA 0.243 4.413 4.170 0.000 0.000 0.291 84 I C 0.161 176.428 176.117 0.250 0.000 1.018 84 I CA -0.690 60.746 61.300 0.227 0.000 1.260 84 I CB 0.820 38.958 38.000 0.230 0.000 1.390 84 I HN 0.555 nan 8.210 nan 0.000 0.475 85 D N 6.669 127.175 120.400 0.176 0.000 2.453 85 D HA 0.131 4.771 4.640 0.000 0.000 0.223 85 D C 1.229 177.612 176.300 0.138 0.000 1.183 85 D CA -0.210 53.911 54.000 0.203 0.000 0.933 85 D CB 0.990 41.878 40.800 0.148 0.000 1.038 85 D HN 0.299 nan 8.370 nan 0.000 0.513 86 V N 3.323 123.312 119.914 0.126 0.000 2.439 86 V HA -0.252 3.868 4.120 0.000 0.000 0.253 86 V C 1.583 177.682 176.094 0.010 0.000 1.074 86 V CA 1.733 64.011 62.300 -0.038 0.000 1.076 86 V CB -0.278 31.379 31.823 -0.278 0.000 0.664 86 V HN 0.556 nan 8.190 nan 0.000 0.461 87 D N -0.242 120.210 120.400 0.086 0.000 2.355 87 D HA -0.012 4.628 4.640 0.000 0.000 0.218 87 D C 0.955 177.302 176.300 0.078 0.000 1.004 87 D CA 0.270 54.326 54.000 0.093 0.000 0.880 87 D CB -0.161 40.728 40.800 0.148 0.000 0.911 87 D HN 0.591 nan 8.370 nan 0.000 0.528 88 N N 1.573 120.314 118.700 0.069 0.000 2.426 88 N HA -0.013 4.727 4.740 0.000 0.000 0.275 88 N C 1.167 176.696 175.510 0.032 0.000 1.019 88 N CA -0.517 52.563 53.050 0.050 0.000 0.941 88 N CB 1.227 39.742 38.487 0.047 0.000 1.123 88 N HN -0.271 nan 8.380 nan 0.000 0.486 89 K N 2.833 123.255 120.400 0.037 0.000 1.988 89 K HA -0.201 4.119 4.320 0.000 0.000 0.221 89 K C 1.469 178.063 176.600 -0.011 0.000 1.053 89 K CA 1.606 57.914 56.287 0.036 0.000 0.959 89 K CB -0.227 32.299 32.500 0.043 0.000 0.728 89 K HN 0.608 nan 8.250 nan 0.000 0.447 90 K N 1.121 121.510 120.400 -0.018 0.000 2.052 90 K HA -0.226 4.095 4.320 0.000 0.000 0.215 90 K C 2.251 178.794 176.600 -0.095 0.000 1.053 90 K CA 1.632 57.889 56.287 -0.050 0.000 0.934 90 K CB -0.378 32.107 32.500 -0.024 0.000 0.717 90 K HN 0.382 nan 8.250 nan 0.000 0.450 91 Q N 0.049 119.811 119.800 -0.064 0.000 2.046 91 Q HA -0.132 4.208 4.340 0.000 0.000 0.200 91 Q C 2.208 178.114 176.000 -0.157 0.000 0.975 91 Q CA 0.963 56.721 55.803 -0.074 0.000 0.836 91 Q CB -0.139 28.593 28.738 -0.010 0.000 0.896 91 Q HN 0.125 nan 8.270 nan 0.000 0.428 92 L N 1.205 122.338 121.223 -0.151 0.000 2.056 92 L HA -0.152 4.188 4.340 0.000 0.000 0.207 92 L C 2.147 178.717 176.870 -0.501 0.000 1.078 92 L CA 1.760 56.470 54.840 -0.217 0.000 0.749 92 L CB -0.503 41.537 42.059 -0.031 0.000 0.901 92 L HN 0.194 nan 8.230 nan 0.000 0.433 93 E N -0.464 119.389 120.200 -0.579 0.000 2.086 93 E HA -0.297 4.053 4.350 0.000 0.000 0.200 93 E C 1.724 177.741 176.600 -0.973 0.000 1.012 93 E CA 1.827 57.535 56.400 -1.154 0.000 0.812 93 E CB -0.031 29.398 29.700 -0.452 0.000 0.743 93 E HN 0.551 nan 8.360 nan 0.000 0.453 94 D N -0.164 119.942 120.400 -0.489 0.000 2.116 94 D HA -0.172 4.468 4.640 0.000 0.000 0.193 94 D C 2.021 178.102 176.300 -0.364 0.000 0.998 94 D CA 1.140 54.946 54.000 -0.322 0.000 0.836 94 D CB -0.389 40.296 40.800 -0.192 0.000 0.951 94 D HN 0.099 nan 8.370 nan 0.000 0.449 95 V N 1.181 120.809 119.914 -0.478 0.000 2.343 95 V HA -0.234 3.886 4.120 0.000 0.000 0.247 95 V C 2.241 178.087 176.094 -0.414 0.000 1.051 95 V CA 1.799 63.741 62.300 -0.596 0.000 1.036 95 V CB -0.737 30.505 31.823 -0.970 0.000 0.654 95 V HN 0.213 nan 8.190 nan 0.000 0.451 96 F N -0.372 119.479 119.950 -0.165 0.000 2.259 96 F HA 0.025 4.552 4.527 0.000 0.000 0.298 96 F C 2.101 177.940 175.800 0.065 0.000 1.088 96 F CA 0.677 58.706 58.000 0.048 0.000 1.358 96 F CB -1.767 37.387 39.000 0.257 0.000 1.040 96 F HN -0.038 nan 8.300 nan 0.000 0.505 97 V N 1.553 121.526 119.914 0.098 0.000 2.233 97 V HA -0.312 3.808 4.120 0.000 0.000 0.247 97 V C 2.626 178.785 176.094 0.108 0.000 1.050 97 V CA 2.120 64.497 62.300 0.128 0.000 1.010 97 V CB -0.935 30.892 31.823 0.006 0.000 0.637 97 V HN 0.509 nan 8.190 nan 0.000 0.444 98 L N -0.613 120.630 121.223 0.033 0.000 2.043 98 L HA -0.183 4.158 4.340 0.000 0.000 0.212 98 L C 2.176 179.110 176.870 0.108 0.000 1.075 98 L CA 2.025 56.905 54.840 0.065 0.000 0.752 98 L CB -0.470 41.600 42.059 0.019 0.000 0.891 98 L HN 0.165 nan 8.230 nan 0.000 0.432 99 L N -0.811 120.479 121.223 0.111 0.000 2.068 99 L HA -0.094 4.246 4.340 0.000 0.000 0.204 99 L C 2.294 179.351 176.870 0.313 0.000 1.076 99 L CA 1.181 56.143 54.840 0.203 0.000 0.753 99 L CB -1.420 40.633 42.059 -0.011 0.000 0.910 99 L HN 0.336 nan 8.230 nan 0.000 0.439 100 N N 0.639 119.536 118.700 0.329 0.000 2.205 100 N HA -0.198 4.542 4.740 0.000 0.000 0.186 100 N C 1.614 177.255 175.510 0.217 0.000 1.015 100 N CA 1.199 54.441 53.050 0.320 0.000 0.862 100 N CB -0.087 38.574 38.487 0.290 0.000 0.986 100 N HN 0.438 nan 8.380 nan 0.000 0.429 101 E N -0.710 119.587 120.200 0.160 0.000 2.447 101 E HA 0.162 4.512 4.350 0.000 0.000 0.195 101 E C 0.633 177.255 176.600 0.037 0.000 1.028 101 E CA 0.125 56.574 56.400 0.082 0.000 0.876 101 E CB 0.274 30.010 29.700 0.061 0.000 0.885 101 E HN 0.385 nan 8.360 nan 0.000 0.500 102 N N -0.945 117.807 118.700 0.087 0.000 2.266 102 N HA -0.014 4.726 4.740 0.000 0.000 0.217 102 N C 0.891 176.458 175.510 0.095 0.000 1.211 102 N CA 0.030 53.098 53.050 0.030 0.000 0.881 102 N CB 0.288 38.760 38.487 -0.025 0.000 1.153 102 N HN 0.070 nan 8.380 nan 0.000 0.489 103 Y N 2.010 122.348 120.300 0.063 0.000 2.421 103 Y HA 0.041 4.591 4.550 0.000 0.000 0.292 103 Y C 0.911 176.874 175.900 0.105 0.000 1.136 103 Y CA 0.839 58.971 58.100 0.053 0.000 1.255 103 Y CB 0.361 38.815 38.460 -0.010 0.000 0.991 103 Y HN -0.234 nan 8.280 nan 0.000 0.552 104 V N 1.005 121.063 119.914 0.240 0.000 2.394 104 V HA 0.118 4.239 4.120 0.000 0.000 0.282 104 V C 0.507 176.592 176.094 -0.015 0.000 1.031 104 V CA -0.281 62.092 62.300 0.122 0.000 0.881 104 V CB 1.567 33.364 31.823 -0.042 0.000 0.982 104 V HN 0.291 nan 8.190 nan 0.000 0.451 105 E N 3.108 123.302 120.200 -0.009 0.000 2.435 105 E HA 0.023 4.373 4.350 0.000 0.000 0.195 105 E C -0.240 176.337 176.600 -0.038 0.000 1.029 105 E CA 0.160 56.549 56.400 -0.018 0.000 0.865 105 E CB 0.375 30.092 29.700 0.027 0.000 0.833 105 E HN 0.740 nan 8.360 nan 0.000 0.510 106 D N 0.247 120.599 120.400 -0.080 0.000 2.233 106 D HA 0.077 4.717 4.640 0.000 0.000 0.240 106 D C 0.985 177.207 176.300 -0.130 0.000 1.074 106 D CA -0.359 53.587 54.000 -0.090 0.000 0.838 106 D CB 0.840 41.587 40.800 -0.089 0.000 1.124 106 D HN -0.254 nan 8.370 nan 0.000 0.475 107 R N 2.459 122.905 120.500 -0.090 0.000 2.081 107 R HA -0.051 4.290 4.340 0.000 0.000 0.235 107 R C 0.016 176.257 176.300 -0.099 0.000 1.131 107 R CA 1.056 57.105 56.100 -0.086 0.000 0.960 107 R CB -0.096 30.171 30.300 -0.055 0.000 0.856 107 R HN 0.570 nan 8.270 nan 0.000 0.436 108 D N -0.006 120.340 120.400 -0.089 0.000 2.755 108 D HA 0.215 4.855 4.640 0.000 0.000 0.257 108 D C 0.613 176.856 176.300 -0.095 0.000 1.291 108 D CA -0.004 53.949 54.000 -0.078 0.000 0.836 108 D CB 0.760 41.533 40.800 -0.045 0.000 1.059 108 D HN 0.062 nan 8.370 nan 0.000 0.486 109 A N 0.304 123.016 122.820 -0.181 0.000 2.119 109 A HA 0.264 4.584 4.320 0.000 0.000 0.217 109 A C 1.995 179.516 177.584 -0.105 0.000 1.153 109 A CA 1.235 53.142 52.037 -0.217 0.000 0.692 109 A CB -0.168 18.521 19.000 -0.519 0.000 0.799 109 A HN 0.406 nan 8.150 nan 0.000 0.458 110 G N -2.025 106.716 108.800 -0.099 0.000 2.217 110 G HA2 -0.242 3.718 3.960 0.000 0.000 0.246 110 G HA3 -0.242 3.718 3.960 0.000 0.000 0.246 110 G C 0.128 175.107 174.900 0.130 0.000 0.990 110 G CA 0.428 45.556 45.100 0.047 0.000 0.627 110 G HN 1.474 nan 8.290 nan 0.000 0.522 111 F N -0.143 119.792 119.950 -0.025 0.000 2.576 111 F HA 0.920 5.447 4.527 0.000 0.000 0.313 111 F C -0.270 175.408 175.800 -0.203 0.000 1.078 111 F CA -1.883 56.061 58.000 -0.093 0.000 0.921 111 F CB 1.257 40.232 39.000 -0.042 0.000 1.232 111 F HN 0.063 nan 8.300 nan 0.000 0.459 112 R N 1.924 122.372 120.500 -0.087 0.000 2.803 112 R HA 0.456 4.796 4.340 0.000 0.000 0.276 112 R C -1.488 174.762 176.300 -0.083 0.000 0.978 112 R CA -0.980 55.058 56.100 -0.103 0.000 0.939 112 R CB 2.309 32.609 30.300 -0.000 0.000 1.179 112 R HN 0.694 nan 8.270 nan 0.000 0.472 113 F N 1.147 121.075 119.950 -0.037 0.000 2.506 113 F HA 0.067 4.594 4.527 0.000 0.000 0.351 113 F C 1.244 177.037 175.800 -0.012 0.000 1.136 113 F CA 0.789 58.821 58.000 0.054 0.000 1.298 113 F CB 0.522 39.576 39.000 0.089 0.000 1.145 113 F HN 0.348 nan 8.300 nan 0.000 0.593 114 N N 3.542 122.255 118.700 0.021 0.000 2.750 114 N HA 0.143 4.883 4.740 0.000 0.000 0.253 114 N C -1.588 173.735 175.510 -0.311 0.000 1.408 114 N CA -0.372 52.627 53.050 -0.084 0.000 0.780 114 N CB 0.318 38.773 38.487 -0.054 0.000 1.191 114 N HN 0.448 nan 8.380 nan 0.000 0.511 115 Y N 0.915 121.105 120.300 -0.184 0.000 2.359 115 Y HA 0.166 4.716 4.550 0.000 0.000 0.330 115 Y C 1.401 177.003 175.900 -0.497 0.000 1.143 115 Y CA 0.005 57.837 58.100 -0.447 0.000 1.318 115 Y CB 1.133 39.346 38.460 -0.412 0.000 1.234 115 Y HN 0.220 nan 8.280 nan 0.000 0.522 116 T N -1.340 113.012 114.554 -0.337 0.000 2.930 116 T HA 0.301 4.651 4.350 0.000 0.000 0.290 116 T C 0.754 175.329 174.700 -0.208 0.000 1.052 116 T CA -1.158 60.659 62.100 -0.472 0.000 1.017 116 T CB 1.764 70.488 68.868 -0.240 0.000 1.137 116 T HN 0.695 nan 8.240 nan 0.000 0.511 117 K N 0.799 121.100 120.400 -0.165 0.000 2.074 117 K HA -0.227 4.093 4.320 0.000 0.000 0.209 117 K C 1.501 178.185 176.600 0.141 0.000 1.048 117 K CA 1.820 58.217 56.287 0.182 0.000 0.926 117 K CB -0.471 32.162 32.500 0.222 0.000 0.713 117 K HN 0.603 nan 8.250 nan 0.000 0.444 118 E N 0.759 120.999 120.200 0.068 0.000 2.085 118 E HA -0.171 4.180 4.350 0.000 0.000 0.194 118 E C 1.739 178.407 176.600 0.113 0.000 0.994 118 E CA 1.539 57.981 56.400 0.069 0.000 0.801 118 E CB -0.391 29.326 29.700 0.029 0.000 0.743 118 E HN 0.405 nan 8.360 nan 0.000 0.453 119 F N -0.276 119.649 119.950 -0.042 0.000 2.075 119 F HA -0.151 4.376 4.527 0.000 0.000 0.297 119 F C 1.785 177.609 175.800 0.040 0.000 1.113 119 F CA 1.488 59.464 58.000 -0.040 0.000 1.218 119 F CB -0.231 38.636 39.000 -0.221 0.000 0.984 119 F HN -0.005 nan 8.300 nan 0.000 0.472 120 F N 0.162 120.239 119.950 0.211 0.000 2.259 120 F HA -0.139 4.388 4.527 0.000 0.000 0.298 120 F C 2.130 177.879 175.800 -0.084 0.000 1.088 120 F CA 0.776 58.782 58.000 0.010 0.000 1.358 120 F CB -0.582 38.416 39.000 -0.003 0.000 1.040 120 F HN -0.014 nan 8.300 nan 0.000 0.505 121 N N -0.383 118.406 118.700 0.149 0.000 2.094 121 N HA -0.258 4.482 4.740 0.000 0.000 0.191 121 N C 1.407 176.964 175.510 0.080 0.000 1.023 121 N CA 1.572 54.656 53.050 0.056 0.000 0.857 121 N CB -0.435 38.099 38.487 0.079 0.000 1.013 121 N HN 0.429 nan 8.380 nan 0.000 0.426 122 W N 0.971 122.199 121.300 -0.121 0.000 2.441 122 W HA 0.157 4.817 4.660 0.000 0.000 0.302 122 W C 2.201 178.648 176.519 -0.118 0.000 1.191 122 W CA 1.633 58.873 57.345 -0.175 0.000 1.327 122 W CB -0.633 28.634 29.460 -0.322 0.000 1.128 122 W HN 0.040 nan 8.180 nan 0.000 0.522 123 A N 0.385 123.001 122.820 -0.340 0.000 1.873 123 A HA -0.101 4.220 4.320 0.000 0.000 0.215 123 A C 2.070 179.574 177.584 -0.133 0.000 1.186 123 A CA 1.918 53.697 52.037 -0.429 0.000 0.616 123 A CB -0.939 17.968 19.000 -0.154 0.000 0.823 123 A HN 0.366 nan 8.150 nan 0.000 0.442 124 L N -1.349 119.847 121.223 -0.045 0.000 2.354 124 L HA 0.066 4.406 4.340 0.000 0.000 0.212 124 L C 1.286 177.963 176.870 -0.321 0.000 1.091 124 L CA 0.449 55.242 54.840 -0.080 0.000 0.828 124 L CB -0.221 41.670 42.059 -0.281 0.000 0.973 124 L HN 0.164 nan 8.230 nan 0.000 0.461 125 K N 1.086 121.183 120.400 -0.505 0.000 2.665 125 K HA 0.077 4.397 4.320 0.000 0.000 0.214 125 K C 0.600 176.831 176.600 -0.616 0.000 1.032 125 K CA -0.042 55.693 56.287 -0.919 0.000 1.198 125 K CB 0.104 32.263 32.500 -0.567 0.000 0.941 125 K HN 0.039 nan 8.250 nan 0.000 0.491 126 S N 2.568 118.045 115.700 -0.372 0.000 2.516 126 S HA 0.120 4.590 4.470 0.000 0.000 0.282 126 S C -2.398 172.174 174.600 -0.047 0.000 1.286 126 S CA -1.274 56.721 58.200 -0.340 0.000 1.066 126 S CB 0.309 63.459 63.200 -0.084 0.000 0.884 126 S HN 0.018 nan 8.310 nan 0.000 0.491 127 P HA 0.050 nan 4.420 nan 0.000 0.255 127 P C 0.720 178.055 177.300 0.058 0.000 1.141 127 P CA 1.636 64.757 63.100 0.035 0.000 0.767 127 P CB -0.232 31.465 31.700 -0.005 0.000 0.726 128 G N 2.296 111.101 108.800 0.009 0.000 2.138 128 G HA2 -0.128 3.833 3.960 0.000 0.000 0.193 128 G HA3 -0.128 3.833 3.960 0.000 0.000 0.193 128 G C -0.237 174.547 174.900 -0.194 0.000 0.998 128 G CA -0.506 44.523 45.100 -0.118 0.000 0.668 128 G HN 0.593 nan 8.290 nan 0.000 0.516 129 W N 0.529 121.698 121.300 -0.219 0.000 2.272 129 W HA 0.846 5.506 4.660 0.000 0.000 0.318 129 W C -0.348 175.943 176.519 -0.381 0.000 1.255 129 W CA -1.320 55.875 57.345 -0.251 0.000 1.200 129 W CB 0.958 30.385 29.460 -0.055 0.000 1.170 129 W HN 0.092 nan 8.180 nan 0.000 0.549 130 K N 2.896 122.973 120.400 -0.539 0.000 2.324 130 K HA 0.262 4.583 4.320 0.000 0.000 0.253 130 K C 0.875 177.268 176.600 -0.345 0.000 0.932 130 K CA -0.605 55.286 56.287 -0.661 0.000 0.799 130 K CB 1.830 33.716 32.500 -1.023 0.000 1.154 130 K HN 0.463 nan 8.250 nan 0.000 0.425 131 K N 1.165 121.477 120.400 -0.147 0.000 2.089 131 K HA -0.161 4.159 4.320 0.000 0.000 0.210 131 K C 0.274 176.897 176.600 0.038 0.000 1.048 131 K CA 1.880 58.216 56.287 0.081 0.000 0.926 131 K CB 0.040 32.597 32.500 0.094 0.000 0.714 131 K HN 0.584 nan 8.250 nan 0.000 0.448 132 D N -0.930 119.460 120.400 -0.018 0.000 2.403 132 D HA -0.127 4.513 4.640 0.000 0.000 0.227 132 D C 0.684 177.166 176.300 0.302 0.000 0.995 132 D CA 0.734 54.788 54.000 0.090 0.000 0.928 132 D CB -0.036 40.806 40.800 0.070 0.000 0.887 132 D HN 0.363 nan 8.370 nan 0.000 0.529 133 W N -0.283 120.877 121.300 -0.233 0.000 2.871 133 W HA 0.108 4.768 4.660 0.000 0.000 0.340 133 W C 0.433 176.797 176.519 -0.258 0.000 1.058 133 W CA -0.352 56.832 57.345 -0.269 0.000 1.633 133 W CB -0.175 29.121 29.460 -0.274 0.000 1.067 133 W HN -0.003 nan 8.180 nan 0.000 0.554 134 H N 1.526 120.698 119.070 0.170 0.000 2.565 134 H HA 0.317 4.873 4.556 0.000 0.000 0.231 134 H C 0.196 175.520 175.328 -0.008 0.000 1.692 134 H CA -0.504 55.569 56.048 0.041 0.000 1.269 134 H CB -0.798 29.116 29.762 0.255 0.000 1.615 134 H HN -0.041 nan 8.280 nan 0.000 0.554 135 I N 0.259 120.778 120.570 -0.085 0.000 2.474 135 I HA 0.444 4.614 4.170 0.000 0.000 0.287 135 I C 1.005 177.170 176.117 0.080 0.000 1.048 135 I CA -0.490 60.812 61.300 0.005 0.000 1.383 135 I CB 1.322 39.271 38.000 -0.084 0.000 1.412 135 I HN 0.298 nan 8.210 nan 0.000 0.531 136 G N 4.789 113.753 108.800 0.273 0.000 2.638 136 G HA2 0.599 4.559 3.960 0.000 0.000 0.302 136 G HA3 0.599 4.559 3.960 0.000 0.000 0.302 136 G C -1.021 174.017 174.900 0.230 0.000 1.365 136 G CA -0.516 44.761 45.100 0.295 0.000 0.987 136 G HN 0.407 nan 8.290 nan 0.000 0.495 137 V N 1.579 121.534 119.914 0.067 0.000 2.567 137 V HA 0.635 4.755 4.120 0.000 0.000 0.289 137 V C 0.325 176.387 176.094 -0.053 0.000 1.049 137 V CA -0.599 61.612 62.300 -0.148 0.000 0.969 137 V CB 1.400 32.958 31.823 -0.442 0.000 0.995 137 V HN 0.750 nan 8.190 nan 0.000 0.471 138 R N 1.842 122.336 120.500 -0.010 0.000 2.725 138 R HA 0.579 4.920 4.340 0.000 0.000 0.277 138 R C -1.521 174.866 176.300 0.144 0.000 0.987 138 R CA -0.906 55.228 56.100 0.057 0.000 0.901 138 R CB 2.467 32.793 30.300 0.043 0.000 1.207 138 R HN 0.503 nan 8.270 nan 0.000 0.463 139 V N 3.993 123.976 119.914 0.116 0.000 2.446 139 V HA -0.031 4.089 4.120 0.000 0.000 0.276 139 V C 1.426 177.506 176.094 -0.024 0.000 1.030 139 V CA 0.393 62.710 62.300 0.029 0.000 1.033 139 V CB 0.785 32.587 31.823 -0.034 0.000 0.993 139 V HN 0.741 nan 8.190 nan 0.000 0.477 140 K N 3.166 123.531 120.400 -0.059 0.000 2.034 140 K HA -0.236 4.084 4.320 0.000 0.000 0.214 140 K C 1.948 178.522 176.600 -0.043 0.000 1.051 140 K CA 2.110 58.369 56.287 -0.046 0.000 0.931 140 K CB 0.046 32.506 32.500 -0.066 0.000 0.715 140 K HN 0.748 nan 8.250 nan 0.000 0.446 141 E N -0.308 119.855 120.200 -0.062 0.000 2.358 141 E HA -0.098 4.252 4.350 0.000 0.000 0.195 141 E C 1.279 177.856 176.600 -0.039 0.000 1.010 141 E CA 1.345 57.715 56.400 -0.050 0.000 0.856 141 E CB 0.335 29.999 29.700 -0.061 0.000 0.795 141 E HN 0.450 nan 8.360 nan 0.000 0.504 142 T N -3.484 111.046 114.554 -0.039 0.000 2.969 142 T HA 0.068 4.418 4.350 0.000 0.000 0.250 142 T C 0.810 175.497 174.700 -0.021 0.000 1.021 142 T CA -0.175 61.906 62.100 -0.031 0.000 1.003 142 T CB 0.652 69.497 68.868 -0.038 0.000 1.040 142 T HN -0.070 nan 8.240 nan 0.000 0.492 143 Q N -0.061 119.729 119.800 -0.016 0.000 2.324 143 Q HA -0.158 4.183 4.340 0.000 0.000 0.200 143 Q C 0.108 176.104 176.000 -0.007 0.000 0.645 143 Q CA 1.064 56.864 55.803 -0.005 0.000 1.377 143 Q CB -1.798 26.938 28.738 -0.003 0.000 1.486 143 Q HN 0.773 nan 8.270 nan 0.000 0.796 144 K N 1.265 121.656 120.400 -0.016 0.000 2.472 144 K HA 0.158 4.478 4.320 0.000 0.000 0.280 144 K C 0.021 176.613 176.600 -0.013 0.000 1.028 144 K CA -0.099 56.173 56.287 -0.024 0.000 1.045 144 K CB 0.170 32.642 32.500 -0.045 0.000 0.902 144 K HN 0.103 nan 8.250 nan 0.000 0.478 145 L N 6.441 127.657 121.223 -0.012 0.000 2.360 145 L HA 0.078 4.418 4.340 0.000 0.000 0.276 145 L C 0.474 177.348 176.870 0.008 0.000 1.121 145 L CA 0.310 55.152 54.840 0.004 0.000 0.845 145 L CB 1.416 43.472 42.059 -0.006 0.000 1.143 145 L HN 0.630 nan 8.230 nan 0.000 0.452 146 V N 2.040 121.955 119.914 0.002 0.000 3.604 146 V HA 0.761 4.881 4.120 0.000 0.000 0.277 146 V C 0.450 176.563 176.094 0.031 0.000 1.399 146 V CA 0.542 62.843 62.300 0.002 0.000 1.034 146 V CB -0.221 31.559 31.823 -0.072 0.000 0.824 146 V HN 0.859 nan 8.190 nan 0.000 0.439 147 A N -0.167 122.665 122.820 0.020 0.000 2.566 147 A HA 0.908 5.228 4.320 0.000 0.000 0.292 147 A C -1.649 176.061 177.584 0.209 0.000 1.112 147 A CA -0.645 51.426 52.037 0.056 0.000 0.707 147 A CB 2.481 21.437 19.000 -0.074 0.000 1.302 147 A HN 0.852 nan 8.150 nan 0.000 0.409 148 F N -0.220 119.745 119.950 0.025 0.000 2.669 148 F HA 0.681 5.208 4.527 0.000 0.000 0.315 148 F C -1.712 174.135 175.800 0.079 0.000 1.109 148 F CA -0.413 57.620 58.000 0.054 0.000 1.028 148 F CB 1.217 40.229 39.000 0.021 0.000 1.287 148 F HN 0.723 nan 8.300 nan 0.000 0.452 149 I N 3.711 123.916 120.570 -0.608 0.000 2.827 149 I HA 0.608 4.778 4.170 0.000 0.000 0.298 149 I C -1.679 174.046 176.117 -0.654 0.000 1.235 149 I CA -0.285 60.759 61.300 -0.427 0.000 1.021 149 I CB 2.180 40.061 38.000 -0.199 0.000 1.259 149 I HN 0.564 nan 8.210 nan 0.000 0.427 150 S N 5.347 120.884 115.700 -0.271 0.000 2.647 150 S HA 0.868 5.339 4.470 0.000 0.000 0.300 150 S C -0.962 173.675 174.600 0.062 0.000 1.129 150 S CA -0.308 57.878 58.200 -0.023 0.000 1.029 150 S CB 1.418 64.802 63.200 0.306 0.000 1.007 150 S HN 0.763 nan 8.310 nan 0.000 0.484 151 A N 4.492 127.348 122.820 0.060 0.000 2.337 151 A HA 0.868 5.188 4.320 0.000 0.000 0.329 151 A C -0.387 177.364 177.584 0.278 0.000 1.146 151 A CA -0.860 51.210 52.037 0.055 0.000 0.800 151 A CB 0.473 19.352 19.000 -0.201 0.000 1.220 151 A HN 1.118 nan 8.150 nan 0.000 0.472 152 I N -0.152 120.581 120.570 0.270 0.000 2.608 152 I HA 0.678 4.848 4.170 0.000 0.000 0.295 152 I C -2.808 173.493 176.117 0.306 0.000 1.049 152 I CA -2.819 58.687 61.300 0.343 0.000 1.063 152 I CB 2.719 40.872 38.000 0.256 0.000 1.248 152 I HN 0.318 nan 8.210 nan 0.000 0.424 153 P HA 0.230 nan 4.420 nan 0.000 0.276 153 P C -0.690 176.699 177.300 0.148 0.000 1.230 153 P CA -0.028 63.243 63.100 0.284 0.000 0.776 153 P CB 1.467 33.307 31.700 0.233 0.000 0.888 154 V N -0.367 119.616 119.914 0.115 0.000 3.188 154 V HA 0.812 4.933 4.120 0.000 0.000 0.305 154 V C -0.540 175.576 176.094 0.038 0.000 1.232 154 V CA -0.919 61.406 62.300 0.041 0.000 1.043 154 V CB 1.735 33.559 31.823 0.003 0.000 1.068 154 V HN 0.651 nan 8.190 nan 0.000 0.439 155 T N 1.910 116.461 114.554 -0.006 0.000 2.792 155 T HA 0.757 5.107 4.350 0.000 0.000 0.280 155 T C -0.626 174.046 174.700 -0.047 0.000 0.990 155 T CA -0.511 61.586 62.100 -0.005 0.000 0.960 155 T CB 0.749 69.626 68.868 0.014 0.000 0.939 155 T HN 0.795 nan 8.240 nan 0.000 0.439 156 L N 3.114 124.300 121.223 -0.061 0.000 2.332 156 L HA 0.834 5.174 4.340 0.000 0.000 0.269 156 L C 0.827 177.636 176.870 -0.101 0.000 1.016 156 L CA -1.363 53.427 54.840 -0.082 0.000 0.809 156 L CB 1.811 43.813 42.059 -0.095 0.000 1.280 156 L HN 0.901 nan 8.230 nan 0.000 0.447 157 G N 0.274 109.022 108.800 -0.086 0.000 2.557 157 G HA2 0.554 4.514 3.960 0.000 0.000 0.310 157 G HA3 0.554 4.514 3.960 0.000 0.000 0.310 157 G C -1.013 173.832 174.900 -0.091 0.000 1.328 157 G CA -0.236 44.816 45.100 -0.081 0.000 0.945 157 G HN 0.274 nan 8.290 nan 0.000 0.494 158 V N 2.880 122.726 119.914 -0.113 0.000 2.235 158 V HA 0.398 4.518 4.120 0.000 0.000 0.266 158 V C 0.373 176.456 176.094 -0.018 0.000 1.055 158 V CA -0.911 61.337 62.300 -0.087 0.000 0.844 158 V CB -0.264 31.459 31.823 -0.167 0.000 1.097 158 V HN 0.978 nan 8.190 nan 0.000 0.453 159 R N 2.852 123.344 120.500 -0.013 0.000 2.983 159 R HA -0.193 4.147 4.340 0.000 0.000 0.272 159 R C 1.350 177.647 176.300 -0.005 0.000 0.926 159 R CA 0.518 56.617 56.100 -0.002 0.000 0.667 159 R CB -1.638 28.671 30.300 0.015 0.000 1.540 159 R HN 1.344 nan 8.270 nan 0.000 0.467 160 G N 0.575 109.363 108.800 -0.019 0.000 3.078 160 G HA2 -0.452 3.508 3.960 0.000 0.000 0.227 160 G HA3 -0.452 3.508 3.960 0.000 0.000 0.227 160 G C 0.246 175.137 174.900 -0.014 0.000 1.306 160 G CA 0.739 45.827 45.100 -0.019 0.000 0.841 160 G HN 0.428 nan 8.290 nan 0.000 0.530 161 K N 2.105 122.505 120.400 0.001 0.000 2.437 161 K HA 0.183 4.503 4.320 0.000 0.000 0.277 161 K C 0.656 177.240 176.600 -0.028 0.000 1.073 161 K CA 0.217 56.511 56.287 0.012 0.000 1.105 161 K CB 0.477 33.021 32.500 0.073 0.000 0.881 161 K HN 0.594 nan 8.250 nan 0.000 0.475 162 Q N 2.911 122.699 119.800 -0.021 0.000 2.293 162 Q HA 0.139 4.480 4.340 0.000 0.000 0.263 162 Q C -1.092 174.867 176.000 -0.068 0.000 1.002 162 Q CA -0.352 55.428 55.803 -0.038 0.000 0.910 162 Q CB 0.717 29.450 28.738 -0.008 0.000 1.185 162 Q HN 0.306 nan 8.270 nan 0.000 0.401 163 V N 7.818 127.650 119.914 -0.137 0.000 2.325 163 V HA 0.341 4.462 4.120 0.000 0.000 0.280 163 V C -2.240 173.776 176.094 -0.130 0.000 1.016 163 V CA -1.745 60.410 62.300 -0.243 0.000 0.818 163 V CB 1.150 32.665 31.823 -0.512 0.000 1.019 163 V HN 0.840 nan 8.190 nan 0.000 0.434 164 P HA 0.167 nan 4.420 nan 0.000 0.268 164 P C 0.003 177.424 177.300 0.201 0.000 1.282 164 P CA 0.634 63.794 63.100 0.100 0.000 0.880 164 P CB 0.812 32.605 31.700 0.156 0.000 0.971 165 S N 3.016 118.803 115.700 0.146 0.000 3.081 165 S HA 0.747 5.217 4.470 0.000 0.000 0.316 165 S C -0.545 174.145 174.600 0.149 0.000 1.089 165 S CA -0.771 57.547 58.200 0.198 0.000 0.897 165 S CB 1.455 64.761 63.200 0.178 0.000 1.358 165 S HN 0.255 nan 8.310 nan 0.000 0.678 166 V N 0.280 120.276 119.914 0.136 0.000 2.932 166 V HA 0.505 4.625 4.120 0.000 0.000 0.307 166 V C -1.738 174.424 176.094 0.114 0.000 1.147 166 V CA -0.587 61.775 62.300 0.103 0.000 0.951 166 V CB 2.072 33.880 31.823 -0.024 0.000 1.031 166 V HN 0.960 nan 8.190 nan 0.000 0.426 167 E N 4.336 124.606 120.200 0.116 0.000 2.174 167 E HA 0.497 4.847 4.350 0.000 0.000 0.282 167 E C -1.268 175.386 176.600 0.089 0.000 0.992 167 E CA -0.458 56.015 56.400 0.121 0.000 0.803 167 E CB 1.885 31.654 29.700 0.115 0.000 1.090 167 E HN 0.441 nan 8.360 nan 0.000 0.396 168 I N 3.604 124.231 120.570 0.094 0.000 2.354 168 I HA 0.281 4.451 4.170 0.000 0.000 0.292 168 I C 0.130 176.266 176.117 0.031 0.000 0.989 168 I CA -0.014 61.308 61.300 0.036 0.000 1.188 168 I CB 1.019 39.006 38.000 -0.022 0.000 1.342 168 I HN 0.450 nan 8.210 nan 0.000 0.457 169 N N 4.111 122.785 118.700 -0.042 0.000 3.020 169 N HA 0.410 5.150 4.740 0.000 0.000 0.248 169 N C -0.856 174.619 175.510 -0.060 0.000 1.480 169 N CA -0.668 52.273 53.050 -0.181 0.000 0.874 169 N CB 1.607 39.765 38.487 -0.549 0.000 1.433 169 N HN 0.466 nan 8.380 nan 0.000 0.530 170 F N -0.547 119.601 119.950 0.330 0.000 3.080 170 F HA -0.223 4.304 4.527 0.000 0.000 0.292 170 F C 0.084 176.121 175.800 0.394 0.000 0.891 170 F CA -0.254 57.981 58.000 0.392 0.000 1.086 170 F CB -1.172 38.054 39.000 0.377 0.000 1.095 170 F HN 0.295 nan 8.300 nan 0.000 0.633 171 L N 1.388 122.836 121.223 0.374 0.000 2.410 171 L HA 0.540 4.880 4.340 0.000 0.000 0.273 171 L C 0.022 177.035 176.870 0.239 0.000 1.152 171 L CA -0.180 54.797 54.840 0.229 0.000 0.855 171 L CB 1.233 43.353 42.059 0.102 0.000 1.129 171 L HN 0.396 nan 8.230 nan 0.000 0.463 172 C N 5.071 124.493 119.300 0.202 0.000 2.871 172 C HA 0.644 5.104 4.460 0.000 0.000 0.378 172 C C -1.082 173.963 174.990 0.092 0.000 1.052 172 C CA -0.648 58.465 59.018 0.158 0.000 1.250 172 C CB 0.932 28.845 27.740 0.289 0.000 1.689 172 C HN 0.662 nan 8.230 nan 0.000 0.506 173 V N 5.462 125.386 119.914 0.017 0.000 2.448 173 V HA 0.373 4.493 4.120 0.000 0.000 0.295 173 V C 0.198 176.305 176.094 0.022 0.000 1.025 173 V CA -0.394 61.904 62.300 -0.004 0.000 0.859 173 V CB 1.466 33.246 31.823 -0.071 0.000 0.988 173 V HN 0.973 nan 8.190 nan 0.000 0.431 174 H N 3.750 122.801 119.070 -0.031 0.000 3.094 174 H HA -0.001 4.555 4.556 0.000 0.000 0.320 174 H C 1.284 176.595 175.328 -0.028 0.000 1.000 174 H CA 0.897 56.937 56.048 -0.014 0.000 1.413 174 H CB 0.669 30.427 29.762 -0.006 0.000 1.405 174 H HN 0.609 nan 8.280 nan 0.000 0.586 175 K N 2.851 123.042 120.400 -0.348 0.000 2.103 175 K HA -0.212 4.108 4.320 0.000 0.000 0.207 175 K C 1.696 178.273 176.600 -0.037 0.000 1.048 175 K CA 1.492 57.667 56.287 -0.186 0.000 0.930 175 K CB 0.071 32.436 32.500 -0.225 0.000 0.716 175 K HN 0.588 nan 8.250 nan 0.000 0.444 176 Q N 0.934 120.808 119.800 0.124 0.000 2.515 176 Q HA -0.030 4.310 4.340 0.000 0.000 0.212 176 Q C 0.948 177.039 176.000 0.153 0.000 0.970 176 Q CA 0.711 56.633 55.803 0.199 0.000 0.941 176 Q CB 0.134 29.065 28.738 0.322 0.000 0.998 176 Q HN 0.440 nan 8.270 nan 0.000 0.518 177 L N -3.357 117.947 121.223 0.135 0.000 3.483 177 L HA 0.530 4.870 4.340 0.000 0.000 0.327 177 L C -0.244 176.625 176.870 -0.001 0.000 1.318 177 L CA -0.723 54.157 54.840 0.066 0.000 0.979 177 L CB 0.440 42.552 42.059 0.089 0.000 1.404 177 L HN -0.218 nan 8.230 nan 0.000 0.615 178 R N 0.375 120.859 120.500 -0.027 0.000 2.726 178 R HA 0.358 4.698 4.340 0.000 0.000 0.272 178 R C 0.687 176.932 176.300 -0.091 0.000 1.097 178 R CA 0.407 56.453 56.100 -0.091 0.000 1.198 178 R CB 0.564 30.786 30.300 -0.130 0.000 1.114 178 R HN 0.441 nan 8.270 nan 0.000 0.550 179 S N -0.021 115.596 115.700 -0.139 0.000 3.641 179 S HA -0.147 4.323 4.470 0.000 0.000 0.346 179 S C -0.057 174.512 174.600 -0.051 0.000 1.074 179 S CA 1.128 59.271 58.200 -0.095 0.000 1.026 179 S CB -0.988 62.182 63.200 -0.050 0.000 0.908 179 S HN 0.645 nan 8.310 nan 0.000 0.479 180 K N 0.262 120.622 120.400 -0.067 0.000 2.676 180 K HA 0.202 4.522 4.320 0.000 0.000 0.205 180 K C 0.031 176.590 176.600 -0.067 0.000 1.084 180 K CA -0.781 55.477 56.287 -0.048 0.000 1.057 180 K CB 0.504 32.985 32.500 -0.032 0.000 0.791 180 K HN 0.102 nan 8.250 nan 0.000 0.484 181 R N 0.954 121.404 120.500 -0.083 0.000 3.225 181 R HA -0.188 4.152 4.340 0.000 0.000 0.245 181 R C 0.586 176.794 176.300 -0.153 0.000 0.928 181 R CA 0.240 56.270 56.100 -0.117 0.000 0.632 181 R CB -2.078 28.174 30.300 -0.081 0.000 1.038 181 R HN 0.321 nan 8.270 nan 0.000 0.461 182 L N -1.076 120.043 121.223 -0.174 0.000 2.556 182 L HA 0.089 4.429 4.340 0.000 0.000 0.226 182 L C 1.789 178.529 176.870 -0.217 0.000 1.089 182 L CA 1.169 55.886 54.840 -0.205 0.000 0.864 182 L CB 0.281 42.196 42.059 -0.241 0.000 1.067 182 L HN 0.211 nan 8.230 nan 0.000 0.477 183 T N 0.525 114.937 114.554 -0.236 0.000 2.701 183 T HA -0.061 4.290 4.350 0.000 0.000 0.263 183 T C -0.622 173.813 174.700 -0.442 0.000 1.040 183 T CA 1.567 63.507 62.100 -0.266 0.000 1.147 183 T CB -0.875 67.865 68.868 -0.213 0.000 0.865 183 T HN 0.177 nan 8.240 nan 0.000 0.426 184 P HA -0.090 nan 4.420 nan 0.000 0.217 184 P C 1.490 178.503 177.300 -0.478 0.000 1.158 184 P CA 0.920 63.352 63.100 -1.112 0.000 0.887 184 P CB -0.265 30.877 31.700 -0.929 0.000 0.792 185 V N -1.737 118.025 119.914 -0.253 0.000 3.141 185 V HA -0.140 3.980 4.120 0.000 0.000 0.265 185 V C 2.233 178.368 176.094 0.068 0.000 1.126 185 V CA 1.289 63.559 62.300 -0.050 0.000 1.141 185 V CB -1.051 30.761 31.823 -0.019 0.000 0.743 185 V HN 0.096 nan 8.190 nan 0.000 0.492 186 L N -0.964 120.229 121.223 -0.049 0.000 2.145 186 L HA 0.032 4.372 4.340 0.000 0.000 0.201 186 L C 2.383 179.165 176.870 -0.148 0.000 1.075 186 L CA 0.630 55.464 54.840 -0.010 0.000 0.773 186 L CB -0.320 41.711 42.059 -0.048 0.000 0.936 186 L HN 0.168 nan 8.230 nan 0.000 0.451 187 I N 0.598 121.028 120.570 -0.233 0.000 2.091 187 I HA -0.331 3.840 4.170 0.000 0.000 0.239 187 I C 2.412 178.387 176.117 -0.237 0.000 1.061 187 I CA 1.797 62.936 61.300 -0.269 0.000 1.317 187 I CB -1.231 36.601 38.000 -0.279 0.000 1.031 187 I HN 0.260 nan 8.210 nan 0.000 0.401 188 K N 0.442 120.758 120.400 -0.141 0.000 2.044 188 K HA -0.257 4.063 4.320 0.000 0.000 0.210 188 K C 2.087 178.581 176.600 -0.178 0.000 1.049 188 K CA 1.902 58.130 56.287 -0.099 0.000 0.927 188 K CB -0.228 32.266 32.500 -0.011 0.000 0.713 188 K HN 0.211 nan 8.250 nan 0.000 0.443 189 E N 1.105 121.177 120.200 -0.214 0.000 2.153 189 E HA -0.171 4.179 4.350 0.000 0.000 0.194 189 E C 1.721 178.073 176.600 -0.412 0.000 0.988 189 E CA 0.849 57.023 56.400 -0.378 0.000 0.811 189 E CB -0.086 29.219 29.700 -0.658 0.000 0.746 189 E HN 0.210 nan 8.360 nan 0.000 0.466 190 I N -0.035 120.314 120.570 -0.370 0.000 2.333 190 I HA -0.174 3.996 4.170 0.000 0.000 0.246 190 I C 1.891 177.742 176.117 -0.444 0.000 1.106 190 I CA 1.362 62.411 61.300 -0.417 0.000 1.411 190 I CB -0.609 37.166 38.000 -0.374 0.000 1.082 190 I HN 0.101 nan 8.210 nan 0.000 0.420 191 T N 1.107 115.435 114.554 -0.378 0.000 2.580 191 T HA -0.283 4.067 4.350 0.000 0.000 0.265 191 T C 2.025 176.542 174.700 -0.306 0.000 1.063 191 T CA 1.945 63.858 62.100 -0.311 0.000 1.170 191 T CB -0.433 68.315 68.868 -0.201 0.000 0.863 191 T HN 0.321 nan 8.240 nan 0.000 0.418 192 R N 0.933 121.277 120.500 -0.260 0.000 2.171 192 R HA -0.149 4.192 4.340 0.000 0.000 0.226 192 R C 2.673 178.789 176.300 -0.306 0.000 1.113 192 R CA 1.803 57.756 56.100 -0.245 0.000 0.887 192 R CB -0.299 29.876 30.300 -0.207 0.000 0.830 192 R HN 0.306 nan 8.270 nan 0.000 0.432 193 R N -0.398 119.903 120.500 -0.332 0.000 2.165 193 R HA -0.209 4.131 4.340 0.000 0.000 0.254 193 R C 2.236 178.330 176.300 -0.343 0.000 1.153 193 R CA 2.137 58.056 56.100 -0.301 0.000 0.971 193 R CB -0.525 29.580 30.300 -0.325 0.000 0.878 193 R HN 0.252 nan 8.270 nan 0.000 0.449 194 V N 0.801 120.352 119.914 -0.605 0.000 2.346 194 V HA -0.170 3.950 4.120 0.000 0.000 0.244 194 V C 1.719 177.495 176.094 -0.530 0.000 1.037 194 V CA 1.625 63.455 62.300 -0.783 0.000 1.029 194 V CB -0.582 30.575 31.823 -1.110 0.000 0.663 194 V HN 0.414 nan 8.190 nan 0.000 0.454 195 N N 0.030 118.366 118.700 -0.607 0.000 2.132 195 N HA -0.255 4.485 4.740 0.000 0.000 0.191 195 N C 1.922 177.043 175.510 -0.649 0.000 1.015 195 N CA 1.181 53.668 53.050 -0.938 0.000 0.864 195 N CB -0.143 37.838 38.487 -0.842 0.000 1.006 195 N HN 0.325 nan 8.380 nan 0.000 0.430 196 K N 0.726 120.940 120.400 -0.310 0.000 2.059 196 K HA -0.124 4.196 4.320 0.000 0.000 0.212 196 K C 1.323 177.900 176.600 -0.039 0.000 1.050 196 K CA 0.975 57.194 56.287 -0.113 0.000 0.927 196 K CB -0.457 32.008 32.500 -0.059 0.000 0.714 196 K HN 0.306 nan 8.250 nan 0.000 0.447 197 C N 1.425 120.721 119.300 -0.007 0.000 2.454 197 C HA 0.092 4.552 4.460 0.000 0.000 0.321 197 C C 0.216 175.249 174.990 0.071 0.000 1.299 197 C CA -0.466 58.607 59.018 0.092 0.000 1.683 197 C CB -1.462 26.444 27.740 0.277 0.000 1.772 197 C HN 0.461 nan 8.230 nan 0.000 0.596 198 D N 0.398 120.800 120.400 0.004 0.000 3.068 198 D HA -0.131 4.509 4.640 0.000 0.000 0.218 198 D C -0.198 176.170 176.300 0.113 0.000 1.145 198 D CA 0.912 55.039 54.000 0.211 0.000 0.896 198 D CB -0.673 40.292 40.800 0.276 0.000 1.105 198 D HN 0.390 nan 8.370 nan 0.000 0.423 199 I N -0.942 119.466 120.570 -0.271 0.000 2.412 199 I HA 0.258 4.428 4.170 0.000 0.000 0.296 199 I C 0.750 176.524 176.117 -0.572 0.000 0.987 199 I CA -0.381 60.827 61.300 -0.154 0.000 1.180 199 I CB 0.998 38.981 38.000 -0.029 0.000 1.340 199 I HN -0.035 nan 8.210 nan 0.000 0.455 200 W N 4.035 125.297 121.300 -0.063 0.000 2.284 200 W HA 0.278 4.938 4.660 0.000 0.000 0.334 200 W C 0.337 176.494 176.519 -0.604 0.000 0.917 200 W CA -0.024 57.110 57.345 -0.352 0.000 1.621 200 W CB 0.358 29.549 29.460 -0.448 0.000 1.129 200 W HN 0.469 nan 8.180 nan 0.000 0.528 201 H N -0.368 118.860 119.070 0.263 0.000 3.008 201 H HA 0.828 5.384 4.556 0.000 0.000 0.354 201 H C -0.818 174.672 175.328 0.269 0.000 1.252 201 H CA -1.200 55.014 56.048 0.276 0.000 1.117 201 H CB 1.685 31.595 29.762 0.245 0.000 1.857 201 H HN -0.220 nan 8.280 nan 0.000 0.547 202 A N 1.396 124.502 122.820 0.477 0.000 2.566 202 A HA 0.458 4.778 4.320 0.000 0.000 0.297 202 A C -1.926 175.904 177.584 0.410 0.000 1.059 202 A CA -0.587 51.680 52.037 0.384 0.000 0.691 202 A CB 2.108 21.313 19.000 0.343 0.000 1.282 202 A HN 0.417 nan 8.150 nan 0.000 0.401 203 L N 2.550 123.957 121.223 0.305 0.000 2.309 203 L HA 0.896 5.236 4.340 0.000 0.000 0.282 203 L C -1.031 176.059 176.870 0.367 0.000 1.036 203 L CA -0.204 54.801 54.840 0.276 0.000 0.806 203 L CB 1.129 43.298 42.059 0.184 0.000 1.220 203 L HN 0.868 nan 8.230 nan 0.000 0.429 204 Y N 0.987 121.413 120.300 0.210 0.000 2.571 204 Y HA 0.832 5.382 4.550 0.000 0.000 0.341 204 Y C -0.789 175.228 175.900 0.196 0.000 1.076 204 Y CA -0.848 57.362 58.100 0.183 0.000 1.029 204 Y CB 1.032 39.600 38.460 0.179 0.000 1.308 204 Y HN 0.669 nan 8.280 nan 0.000 0.461 205 T N -0.136 114.535 114.554 0.196 0.000 2.916 205 T HA 0.998 5.348 4.350 0.000 0.000 0.292 205 T C -0.726 174.088 174.700 0.190 0.000 1.055 205 T CA -0.349 61.740 62.100 -0.017 0.000 1.009 205 T CB 1.799 70.501 68.868 -0.278 0.000 1.118 205 T HN 1.694 nan 8.240 nan 0.000 0.497 206 A N 0.181 123.098 122.820 0.161 0.000 2.594 206 A HA 0.826 5.146 4.320 0.000 0.000 0.295 206 A C 0.895 178.609 177.584 0.218 0.000 1.071 206 A CA -0.411 51.788 52.037 0.271 0.000 0.685 206 A CB 0.966 20.216 19.000 0.418 0.000 1.285 206 A HN 1.227 nan 8.150 nan 0.000 0.405 207 G N 0.374 109.323 108.800 0.249 0.000 2.430 207 G HA2 0.252 4.212 3.960 0.000 0.000 0.216 207 G HA3 0.252 4.212 3.960 0.000 0.000 0.216 207 G C 0.834 175.877 174.900 0.238 0.000 1.146 207 G CA 1.124 46.383 45.100 0.266 0.000 0.793 207 G HN 1.182 nan 8.290 nan 0.000 0.537 208 I N -1.364 119.348 120.570 0.235 0.000 2.945 208 I HA 0.505 4.675 4.170 0.000 0.000 0.292 208 I C -0.280 175.975 176.117 0.230 0.000 1.093 208 I CA -0.984 60.437 61.300 0.201 0.000 1.336 208 I CB 1.409 39.531 38.000 0.204 0.000 1.435 208 I HN -0.246 nan 8.210 nan 0.000 0.593 209 V N 5.378 125.403 119.914 0.184 0.000 2.353 209 V HA 0.324 4.444 4.120 0.000 0.000 0.264 209 V C 0.419 176.635 176.094 0.204 0.000 1.049 209 V CA -0.116 62.325 62.300 0.235 0.000 0.896 209 V CB 0.138 32.063 31.823 0.170 0.000 1.025 209 V HN 0.512 nan 8.190 nan 0.000 0.475 210 L N 6.488 127.756 121.223 0.074 0.000 2.376 210 L HA 0.535 4.875 4.340 0.000 0.000 0.267 210 L C -2.158 174.501 176.870 -0.351 0.000 1.035 210 L CA -2.185 52.456 54.840 -0.333 0.000 0.800 210 L CB 1.706 43.217 42.059 -0.912 0.000 1.290 210 L HN 0.345 nan 8.230 nan 0.000 0.462 211 P HA 0.194 nan 4.420 nan 0.000 0.244 211 P C -0.880 176.054 177.300 -0.610 0.000 1.769 211 P CA 0.256 62.911 63.100 -0.740 0.000 1.102 211 P CB 0.318 31.752 31.700 -0.443 0.000 1.937 212 A N 3.308 125.859 122.820 -0.448 0.000 1.943 212 A HA 0.118 4.438 4.320 0.000 0.000 0.232 212 A C -2.783 174.893 177.584 0.154 0.000 2.851 212 A CA -0.625 51.319 52.037 -0.156 0.000 2.075 212 A CB -0.630 18.333 19.000 -0.062 0.000 0.270 212 A HN 0.152 nan 8.150 nan 0.000 0.917 213 P HA 0.134 nan 4.420 nan 0.000 0.266 213 P C 1.054 178.331 177.300 -0.037 0.000 1.419 213 P CA 0.470 63.559 63.100 -0.018 0.000 1.112 213 P CB 1.135 32.874 31.700 0.066 0.000 1.438 214 V N 2.496 122.380 119.914 -0.050 0.000 2.759 214 V HA -0.062 4.058 4.120 0.000 0.000 0.256 214 V C 0.864 176.941 176.094 -0.027 0.000 1.080 214 V CA 1.861 64.148 62.300 -0.021 0.000 1.101 214 V CB -0.030 31.789 31.823 -0.007 0.000 0.698 214 V HN 0.602 nan 8.190 nan 0.000 0.477 215 S N -2.016 113.674 115.700 -0.016 0.000 2.552 215 S HA 0.524 4.994 4.470 0.000 0.000 0.272 215 S C -0.803 173.868 174.600 0.118 0.000 1.150 215 S CA -0.319 57.891 58.200 0.016 0.000 0.849 215 S CB 2.212 65.357 63.200 -0.091 0.000 1.113 215 S HN 0.288 nan 8.310 nan 0.000 0.458 216 T N 2.480 117.102 114.554 0.114 0.000 2.840 216 T HA 0.560 4.910 4.350 0.000 0.000 0.287 216 T C -0.774 174.030 174.700 0.172 0.000 0.991 216 T CA -0.300 61.887 62.100 0.145 0.000 0.964 216 T CB 0.446 69.376 68.868 0.103 0.000 0.954 216 T HN 0.668 nan 8.240 nan 0.000 0.438 217 C N 2.502 121.922 119.300 0.199 0.000 2.486 217 C HA 0.761 5.222 4.460 0.000 0.000 0.348 217 C C 0.369 175.357 174.990 -0.004 0.000 1.203 217 C CA -0.974 58.107 59.018 0.104 0.000 1.911 217 C CB 1.453 29.283 27.740 0.150 0.000 2.340 217 C HN 0.869 nan 8.230 nan 0.000 0.511 218 R N 0.354 120.779 120.500 -0.126 0.000 2.637 218 R HA 0.512 4.852 4.340 0.000 0.000 0.291 218 R C -1.607 174.505 176.300 -0.314 0.000 0.963 218 R CA -0.364 55.558 56.100 -0.297 0.000 0.901 218 R CB 0.926 31.025 30.300 -0.335 0.000 1.160 218 R HN 0.770 nan 8.270 nan 0.000 0.457 219 Y N 1.021 121.190 120.300 -0.217 0.000 2.326 219 Y HA 0.207 4.757 4.550 0.000 0.000 0.333 219 Y C 0.827 176.524 175.900 -0.338 0.000 1.240 219 Y CA 0.456 58.422 58.100 -0.223 0.000 1.365 219 Y CB 1.607 39.958 38.460 -0.183 0.000 1.289 219 Y HN 0.595 nan 8.280 nan 0.000 0.548 220 T N -1.185 113.243 114.554 -0.209 0.000 2.883 220 T HA 0.516 4.866 4.350 0.000 0.000 0.296 220 T C -1.413 173.103 174.700 -0.306 0.000 1.117 220 T CA -1.103 60.870 62.100 -0.211 0.000 1.006 220 T CB 1.763 70.637 68.868 0.010 0.000 1.191 220 T HN 0.565 nan 8.240 nan 0.000 0.508 221 H N 0.867 120.048 119.070 0.186 0.000 2.840 221 H HA 0.470 5.026 4.556 0.000 0.000 0.340 221 H C -0.641 174.597 175.328 -0.149 0.000 1.004 221 H CA -0.752 55.315 56.048 0.030 0.000 1.288 221 H CB 1.812 31.552 29.762 -0.037 0.000 1.607 221 H HN 0.354 nan 8.280 nan 0.000 0.522 222 R N 3.788 124.099 120.500 -0.316 0.000 2.207 222 R HA 0.293 4.633 4.340 0.000 0.000 0.334 222 R C -2.837 173.300 176.300 -0.273 0.000 1.013 222 R CA -2.089 53.658 56.100 -0.588 0.000 0.858 222 R CB 0.761 30.324 30.300 -1.228 0.000 1.094 222 R HN 0.360 nan 8.270 nan 0.000 0.457 223 P HA 0.091 nan 4.420 nan 0.000 0.271 223 P C 0.297 177.506 177.300 -0.152 0.000 1.233 223 P CA 0.106 63.145 63.100 -0.102 0.000 0.764 223 P CB 0.661 32.401 31.700 0.067 0.000 0.825 224 L N 1.851 122.965 121.223 -0.183 0.000 2.388 224 L HA 0.212 4.552 4.340 0.000 0.000 0.209 224 L C 0.991 177.768 176.870 -0.155 0.000 1.061 224 L CA 0.702 55.413 54.840 -0.215 0.000 0.834 224 L CB -0.062 41.830 42.059 -0.279 0.000 1.029 224 L HN 0.332 nan 8.230 nan 0.000 0.473 225 N N -0.505 118.109 118.700 -0.143 0.000 2.904 225 N HA 0.009 4.749 4.740 0.000 0.000 0.257 225 N C 0.288 175.757 175.510 -0.069 0.000 1.363 225 N CA -0.529 52.458 53.050 -0.106 0.000 0.856 225 N CB 0.419 38.808 38.487 -0.163 0.000 1.166 225 N HN 0.206 nan 8.380 nan 0.000 0.499 226 W N 3.682 124.894 121.300 -0.145 0.000 2.317 226 W HA -0.238 4.422 4.660 0.000 0.000 0.318 226 W C 2.036 178.511 176.519 -0.073 0.000 1.227 226 W CA 1.995 59.270 57.345 -0.117 0.000 1.269 226 W CB 0.132 29.520 29.460 -0.120 0.000 1.155 226 W HN 0.399 nan 8.180 nan 0.000 0.484 227 K N 1.052 121.617 120.400 0.275 0.000 2.059 227 K HA -0.295 4.025 4.320 0.000 0.000 0.212 227 K C 2.121 178.643 176.600 -0.130 0.000 1.050 227 K CA 2.471 58.859 56.287 0.169 0.000 0.927 227 K CB -0.708 31.930 32.500 0.230 0.000 0.714 227 K HN 0.182 nan 8.250 nan 0.000 0.447 228 K N 0.087 120.344 120.400 -0.237 0.000 2.026 228 K HA -0.119 4.201 4.320 0.000 0.000 0.208 228 K C 2.096 178.365 176.600 -0.552 0.000 1.048 228 K CA 1.643 57.593 56.287 -0.563 0.000 0.929 228 K CB -0.213 31.882 32.500 -0.675 0.000 0.713 228 K HN 0.176 nan 8.250 nan 0.000 0.439 229 L N -0.005 120.930 121.223 -0.480 0.000 2.079 229 L HA -0.236 4.104 4.340 0.000 0.000 0.210 229 L C 2.457 179.097 176.870 -0.384 0.000 1.081 229 L CA 1.586 56.164 54.840 -0.437 0.000 0.752 229 L CB -0.485 41.322 42.059 -0.420 0.000 0.896 229 L HN 0.339 nan 8.230 nan 0.000 0.433 230 Y N 0.516 120.375 120.300 -0.734 0.000 2.184 230 Y HA -0.187 4.363 4.550 0.000 0.000 0.290 230 Y C 2.543 178.255 175.900 -0.312 0.000 1.129 230 Y CA 1.034 58.734 58.100 -0.666 0.000 1.144 230 Y CB 0.257 38.024 38.460 -1.154 0.000 0.995 230 Y HN 0.075 nan 8.280 nan 0.000 0.513 231 E N -0.214 119.810 120.200 -0.293 0.000 2.401 231 E HA -0.096 4.254 4.350 0.000 0.000 0.199 231 E C 1.341 177.868 176.600 -0.122 0.000 1.023 231 E CA 0.633 56.929 56.400 -0.173 0.000 0.859 231 E CB 0.192 29.954 29.700 0.103 0.000 0.780 231 E HN 0.355 nan 8.360 nan 0.000 0.523 232 V N 0.629 120.438 119.914 -0.174 0.000 3.380 232 V HA -0.011 4.109 4.120 0.000 0.000 0.307 232 V C -0.340 175.786 176.094 0.054 0.000 1.434 232 V CA 0.039 62.298 62.300 -0.068 0.000 1.075 232 V CB 0.089 31.797 31.823 -0.192 0.000 0.954 232 V HN 0.056 nan 8.190 nan 0.000 0.444 233 D N -0.609 119.751 120.400 -0.067 0.000 2.870 233 D HA -0.226 4.414 4.640 0.000 0.000 0.228 233 D C 0.579 176.878 176.300 -0.002 0.000 1.147 233 D CA 0.822 54.786 54.000 -0.059 0.000 0.757 233 D CB -1.404 39.363 40.800 -0.054 0.000 1.091 233 D HN 0.456 nan 8.370 nan 0.000 0.429 234 F N -0.096 119.718 119.950 -0.226 0.000 2.698 234 F HA 0.137 4.665 4.527 0.000 0.000 0.295 234 F C 1.641 177.300 175.800 -0.235 0.000 1.124 234 F CA 0.755 58.603 58.000 -0.253 0.000 1.426 234 F CB 0.883 39.690 39.000 -0.322 0.000 1.120 234 F HN -0.072 nan 8.300 nan 0.000 0.583 235 T N -1.111 113.402 114.554 -0.068 0.000 2.900 235 T HA 0.652 5.002 4.350 0.000 0.000 0.303 235 T C 0.015 174.760 174.700 0.074 0.000 1.142 235 T CA -0.463 61.607 62.100 -0.051 0.000 1.007 235 T CB 1.196 69.998 68.868 -0.111 0.000 1.156 235 T HN 0.111 nan 8.240 nan 0.000 0.490 236 G N 1.507 110.391 108.800 0.139 0.000 2.537 236 G HA2 0.622 4.582 3.960 0.000 0.000 0.297 236 G HA3 0.622 4.582 3.960 0.000 0.000 0.297 236 G C -1.042 174.024 174.900 0.276 0.000 1.310 236 G CA -0.746 44.499 45.100 0.240 0.000 1.027 236 G HN 0.783 nan 8.290 nan 0.000 0.505 237 L N 1.439 122.816 121.223 0.256 0.000 2.283 237 L HA 0.338 4.678 4.340 0.000 0.000 0.281 237 L C -1.914 175.037 176.870 0.136 0.000 1.033 237 L CA -1.579 53.346 54.840 0.141 0.000 0.848 237 L CB 1.504 43.605 42.059 0.070 0.000 1.226 237 L HN 0.282 nan 8.230 nan 0.000 0.429 238 P HA -0.033 nan 4.420 nan 0.000 0.267 238 P C -1.099 176.273 177.300 0.120 0.000 1.195 238 P CA -0.123 63.064 63.100 0.146 0.000 0.773 238 P CB 0.353 32.176 31.700 0.206 0.000 0.837 239 D N 1.662 122.102 120.400 0.068 0.000 2.451 239 D HA 0.194 4.834 4.640 0.000 0.000 0.254 239 D C 1.395 177.644 176.300 -0.085 0.000 1.204 239 D CA 1.224 55.228 54.000 0.007 0.000 0.896 239 D CB -0.287 40.514 40.800 0.002 0.000 1.136 239 D HN 0.698 nan 8.370 nan 0.000 0.499 240 G N 2.079 110.834 108.800 -0.076 0.000 2.295 240 G HA2 -0.234 3.726 3.960 0.000 0.000 0.287 240 G HA3 -0.234 3.726 3.960 0.000 0.000 0.287 240 G C 0.011 174.755 174.900 -0.260 0.000 1.055 240 G CA 0.097 45.112 45.100 -0.142 0.000 0.922 240 G HN 0.672 nan 8.290 nan 0.000 0.503 241 H N -0.990 118.054 119.070 -0.044 0.000 2.797 241 H HA 0.706 5.262 4.556 0.000 0.000 0.362 241 H C 0.092 175.365 175.328 -0.092 0.000 1.183 241 H CA 0.118 56.117 56.048 -0.082 0.000 1.197 241 H CB 1.987 31.679 29.762 -0.115 0.000 1.835 241 H HN 0.162 nan 8.280 nan 0.000 0.567 242 T N 0.706 115.284 114.554 0.041 0.000 2.918 242 T HA 0.138 4.488 4.350 0.000 0.000 0.286 242 T C 1.306 175.896 174.700 -0.184 0.000 1.026 242 T CA -0.726 61.346 62.100 -0.046 0.000 1.031 242 T CB 1.654 70.502 68.868 -0.033 0.000 1.046 242 T HN 0.508 nan 8.240 nan 0.000 0.479 243 E N 0.985 121.101 120.200 -0.140 0.000 2.086 243 E HA -0.268 4.082 4.350 0.000 0.000 0.200 243 E C 1.911 178.334 176.600 -0.296 0.000 1.012 243 E CA 1.584 57.864 56.400 -0.200 0.000 0.812 243 E CB 0.074 29.833 29.700 0.098 0.000 0.743 243 E HN 0.763 nan 8.360 nan 0.000 0.453 244 E N 0.785 120.890 120.200 -0.159 0.000 2.038 244 E HA -0.248 4.102 4.350 0.000 0.000 0.195 244 E C 1.675 178.135 176.600 -0.234 0.000 1.000 244 E CA 1.651 57.961 56.400 -0.151 0.000 0.803 244 E CB 0.054 29.706 29.700 -0.081 0.000 0.750 244 E HN 0.160 nan 8.360 nan 0.000 0.448 245 D N 0.030 120.290 120.400 -0.235 0.000 2.133 245 D HA -0.203 4.437 4.640 0.000 0.000 0.195 245 D C 1.941 177.962 176.300 -0.463 0.000 0.997 245 D CA 1.174 55.008 54.000 -0.276 0.000 0.840 245 D CB -0.168 40.518 40.800 -0.190 0.000 0.947 245 D HN 0.295 nan 8.370 nan 0.000 0.452 246 M N 0.073 119.258 119.600 -0.691 0.000 2.132 246 M HA -0.033 4.447 4.480 0.000 0.000 0.263 246 M C 2.511 178.246 176.300 -0.941 0.000 1.065 246 M CA 0.726 55.363 55.300 -1.104 0.000 1.122 246 M CB -0.870 30.492 32.600 -2.064 0.000 1.365 246 M HN 0.042 nan 8.290 nan 0.000 0.411 247 I N 0.270 120.435 120.570 -0.676 0.000 2.179 247 I HA -0.257 3.913 4.170 0.000 0.000 0.242 247 I C 2.536 178.514 176.117 -0.232 0.000 1.088 247 I CA 1.357 62.470 61.300 -0.311 0.000 1.357 247 I CB -0.577 37.344 38.000 -0.132 0.000 1.051 247 I HN 0.217 nan 8.210 nan 0.000 0.409 248 A N 0.190 122.873 122.820 -0.229 0.000 1.972 248 A HA -0.247 4.073 4.320 0.000 0.000 0.219 248 A C 2.177 179.655 177.584 -0.177 0.000 1.169 248 A CA 1.967 53.903 52.037 -0.168 0.000 0.635 248 A CB -0.510 18.404 19.000 -0.145 0.000 0.810 248 A HN 0.479 nan 8.150 nan 0.000 0.446 249 E N 1.019 121.069 120.200 -0.250 0.000 2.028 249 E HA -0.131 4.219 4.350 0.000 0.000 0.191 249 E C 1.383 177.877 176.600 -0.177 0.000 0.988 249 E CA 1.713 57.975 56.400 -0.230 0.000 0.799 249 E CB -0.265 29.241 29.700 -0.323 0.000 0.755 249 E HN 0.597 nan 8.360 nan 0.000 0.447 250 N N 0.549 119.128 118.700 -0.201 0.000 2.322 250 N HA 0.128 4.868 4.740 0.000 0.000 0.194 250 N C -0.497 174.949 175.510 -0.107 0.000 1.126 250 N CA 0.523 53.492 53.050 -0.135 0.000 0.845 250 N CB 0.376 38.800 38.487 -0.106 0.000 0.976 250 N HN 0.183 nan 8.380 nan 0.000 0.475 251 A N 1.134 123.891 122.820 -0.105 0.000 2.540 251 A HA 0.213 4.534 4.320 0.000 0.000 0.239 251 A C -0.143 177.394 177.584 -0.079 0.000 1.061 251 A CA 0.324 52.310 52.037 -0.086 0.000 0.758 251 A CB 0.168 19.122 19.000 -0.077 0.000 0.991 251 A HN 0.136 nan 8.150 nan 0.000 0.502 252 L N 3.404 124.564 121.223 -0.106 0.000 2.381 252 L HA 0.611 4.951 4.340 0.000 0.000 0.268 252 L C -2.030 174.767 176.870 -0.122 0.000 0.997 252 L CA -1.677 53.075 54.840 -0.146 0.000 0.818 252 L CB 1.463 43.370 42.059 -0.253 0.000 1.310 252 L HN 0.527 nan 8.230 nan 0.000 0.416 253 P HA 0.291 nan 4.420 nan 0.000 0.272 253 P C -0.180 177.052 177.300 -0.113 0.000 1.230 253 P CA -0.341 62.713 63.100 -0.076 0.000 0.788 253 P CB 0.708 32.392 31.700 -0.028 0.000 0.949 254 A N 1.325 124.097 122.820 -0.081 0.000 2.072 254 A HA 0.019 4.339 4.320 0.000 0.000 0.216 254 A C 0.646 178.182 177.584 -0.079 0.000 1.156 254 A CA 1.074 53.062 52.037 -0.082 0.000 0.701 254 A CB -0.282 18.684 19.000 -0.056 0.000 0.816 254 A HN 0.504 nan 8.150 nan 0.000 0.458 255 K N 0.821 121.181 120.400 -0.067 0.000 2.259 255 K HA 0.426 4.746 4.320 0.000 0.000 0.252 255 K C -0.393 176.169 176.600 -0.062 0.000 0.936 255 K CA -0.354 55.900 56.287 -0.055 0.000 0.810 255 K CB 1.653 34.135 32.500 -0.031 0.000 1.143 255 K HN 0.291 nan 8.250 nan 0.000 0.427 256 T N -0.682 113.833 114.554 -0.065 0.000 2.900 256 T HA 0.121 4.471 4.350 0.000 0.000 0.307 256 T C 0.771 175.463 174.700 -0.012 0.000 1.065 256 T CA -0.188 61.877 62.100 -0.058 0.000 1.105 256 T CB 1.107 69.936 68.868 -0.065 0.000 0.979 256 T HN 0.539 nan 8.240 nan 0.000 0.544 257 K N 0.178 120.588 120.400 0.017 0.000 2.262 257 K HA 0.101 4.421 4.320 0.000 0.000 0.200 257 K C 1.109 177.724 176.600 0.025 0.000 1.058 257 K CA 0.396 56.703 56.287 0.032 0.000 0.974 257 K CB 0.142 32.682 32.500 0.068 0.000 0.910 257 K HN 0.869 nan 8.250 nan 0.000 0.484 258 T N 0.261 114.834 114.554 0.031 0.000 2.834 258 T HA 0.394 4.744 4.350 0.000 0.000 0.298 258 T C 0.127 174.845 174.700 0.030 0.000 0.966 258 T CA -0.804 61.314 62.100 0.030 0.000 1.141 258 T CB 1.178 70.070 68.868 0.039 0.000 0.905 258 T HN 0.156 nan 8.240 nan 0.000 0.535 259 A N 2.882 125.716 122.820 0.023 0.000 2.524 259 A HA 0.557 4.877 4.320 0.000 0.000 0.250 259 A C 1.602 179.202 177.584 0.027 0.000 1.078 259 A CA 0.145 52.195 52.037 0.022 0.000 0.761 259 A CB -1.091 17.919 19.000 0.017 0.000 1.012 259 A HN 2.246 nan 8.150 nan 0.000 0.500 260 G N 1.369 110.186 108.800 0.028 0.000 2.253 260 G HA2 -0.165 3.795 3.960 0.000 0.000 0.209 260 G HA3 -0.165 3.795 3.960 0.000 0.000 0.209 260 G C 0.286 175.209 174.900 0.039 0.000 0.997 260 G CA -0.028 45.091 45.100 0.032 0.000 0.640 260 G HN 0.912 nan 8.290 nan 0.000 0.496 261 L N 2.031 123.279 121.223 0.041 0.000 2.513 261 L HA 0.523 4.863 4.340 0.000 0.000 0.272 261 L C 0.976 177.874 176.870 0.047 0.000 1.187 261 L CA 0.580 55.447 54.840 0.044 0.000 0.895 261 L CB 0.292 42.375 42.059 0.041 0.000 1.147 261 L HN 0.677 nan 8.230 nan 0.000 0.483 262 R N 3.000 123.545 120.500 0.075 0.000 2.747 262 R HA 0.461 4.801 4.340 0.000 0.000 0.272 262 R C -1.377 175.039 176.300 0.193 0.000 1.032 262 R CA -1.178 54.991 56.100 0.115 0.000 0.896 262 R CB 1.091 31.433 30.300 0.070 0.000 1.253 262 R HN 0.272 nan 8.270 nan 0.000 0.461 263 K N 0.862 121.368 120.400 0.176 0.000 2.401 263 K HA 0.118 4.438 4.320 0.000 0.000 0.278 263 K C -0.341 176.237 176.600 -0.037 0.000 1.018 263 K CA -0.442 55.865 56.287 0.033 0.000 0.981 263 K CB 0.508 33.005 32.500 -0.004 0.000 0.933 263 K HN 0.429 nan 8.250 nan 0.000 0.477 264 L N 3.629 124.780 121.223 -0.119 0.000 2.433 264 L HA 0.085 4.425 4.340 0.000 0.000 0.275 264 L C -0.569 176.276 176.870 -0.043 0.000 1.128 264 L CA 0.802 55.611 54.840 -0.052 0.000 0.875 264 L CB 0.029 42.067 42.059 -0.035 0.000 1.171 264 L HN 0.438 nan 8.230 nan 0.000 0.463 265 K N 3.602 123.995 120.400 -0.011 0.000 2.185 265 K HA 0.291 4.611 4.320 0.000 0.000 0.240 265 K C 0.759 177.368 176.600 0.015 0.000 0.983 265 K CA -0.582 55.702 56.287 -0.004 0.000 0.873 265 K CB 1.679 34.179 32.500 -0.000 0.000 1.118 265 K HN 0.624 nan 8.250 nan 0.000 0.441 266 K N 0.238 120.649 120.400 0.019 0.000 2.280 266 K HA -0.163 4.157 4.320 0.000 0.000 0.202 266 K C 0.835 177.452 176.600 0.028 0.000 1.047 266 K CA 1.518 57.825 56.287 0.033 0.000 0.942 266 K CB 0.027 32.546 32.500 0.032 0.000 0.739 266 K HN 0.379 nan 8.250 nan 0.000 0.457 267 E N 1.760 121.971 120.200 0.019 0.000 2.153 267 E HA -0.161 4.189 4.350 0.000 0.000 0.194 267 E C 1.400 178.010 176.600 0.016 0.000 0.988 267 E CA 1.477 57.886 56.400 0.015 0.000 0.811 267 E CB -0.209 29.499 29.700 0.013 0.000 0.746 267 E HN 0.397 nan 8.360 nan 0.000 0.466 268 D N 0.304 120.717 120.400 0.021 0.000 2.310 268 D HA -0.100 4.540 4.640 0.000 0.000 0.212 268 D C 1.692 178.002 176.300 0.017 0.000 0.965 268 D CA 0.386 54.398 54.000 0.019 0.000 0.879 268 D CB -0.014 40.800 40.800 0.022 0.000 0.921 268 D HN 0.136 nan 8.370 nan 0.000 0.510 269 I N 1.781 122.372 120.570 0.034 0.000 2.087 269 I HA -0.286 3.885 4.170 0.000 0.000 0.240 269 I C 1.933 178.028 176.117 -0.038 0.000 1.054 269 I CA 1.501 62.826 61.300 0.041 0.000 1.311 269 I CB -0.981 37.059 38.000 0.066 0.000 1.024 269 I HN -0.040 nan 8.210 nan 0.000 0.402 270 D N 0.235 120.617 120.400 -0.030 0.000 2.106 270 D HA -0.246 4.394 4.640 0.000 0.000 0.191 270 D C 2.229 178.541 176.300 0.019 0.000 0.997 270 D CA 1.418 55.407 54.000 -0.019 0.000 0.834 270 D CB -0.294 40.498 40.800 -0.013 0.000 0.956 270 D HN 0.420 nan 8.370 nan 0.000 0.448 271 Q N 0.035 119.841 119.800 0.009 0.000 2.050 271 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 271 Q C 2.177 178.178 176.000 0.001 0.000 0.980 271 Q CA 1.072 56.886 55.803 0.018 0.000 0.840 271 Q CB 0.134 28.884 28.738 0.021 0.000 0.898 271 Q HN 0.123 nan 8.270 nan 0.000 0.424 272 V N 0.605 120.493 119.914 -0.044 0.000 2.427 272 V HA -0.225 3.895 4.120 0.000 0.000 0.248 272 V C 1.968 177.925 176.094 -0.228 0.000 1.051 272 V CA 1.699 63.928 62.300 -0.119 0.000 1.048 272 V CB -0.738 30.973 31.823 -0.188 0.000 0.666 272 V HN 0.406 nan 8.190 nan 0.000 0.456 273 F N 1.429 121.061 119.950 -0.529 0.000 2.126 273 F HA -0.195 4.332 4.527 0.000 0.000 0.299 273 F C 2.342 177.995 175.800 -0.245 0.000 1.096 273 F CA 2.230 59.802 58.000 -0.714 0.000 1.255 273 F CB -0.085 38.507 39.000 -0.680 0.000 0.997 273 F HN 0.132 nan 8.300 nan 0.000 0.479 274 E N 0.234 120.384 120.200 -0.084 0.000 2.072 274 E HA -0.162 4.188 4.350 0.000 0.000 0.191 274 E C 2.008 178.586 176.600 -0.038 0.000 0.985 274 E CA 1.138 57.491 56.400 -0.078 0.000 0.801 274 E CB -0.565 29.155 29.700 0.033 0.000 0.750 274 E HN 0.422 nan 8.360 nan 0.000 0.452 275 L N -0.113 121.136 121.223 0.042 0.000 2.017 275 L HA -0.110 4.230 4.340 0.000 0.000 0.208 275 L C 2.059 179.074 176.870 0.242 0.000 1.073 275 L CA 1.796 56.741 54.840 0.175 0.000 0.745 275 L CB -0.825 41.320 42.059 0.144 0.000 0.894 275 L HN 0.232 nan 8.230 nan 0.000 0.432 276 F N 0.737 120.680 119.950 -0.013 0.000 2.113 276 F HA -0.182 4.345 4.527 0.000 0.000 0.297 276 F C 2.556 178.385 175.800 0.047 0.000 1.103 276 F CA 2.235 60.279 58.000 0.074 0.000 1.248 276 F CB -0.490 38.503 39.000 -0.011 0.000 0.999 276 F HN 0.215 nan 8.300 nan 0.000 0.475 277 K N 0.097 120.269 120.400 -0.381 0.000 2.026 277 K HA -0.218 4.103 4.320 0.000 0.000 0.208 277 K C 2.481 178.915 176.600 -0.277 0.000 1.048 277 K CA 1.183 57.191 56.287 -0.466 0.000 0.929 277 K CB -0.322 31.865 32.500 -0.523 0.000 0.713 277 K HN 0.041 nan 8.250 nan 0.000 0.439 278 R N 0.121 120.535 120.500 -0.142 0.000 2.083 278 R HA -0.194 4.146 4.340 0.000 0.000 0.237 278 R C 2.250 178.508 176.300 -0.070 0.000 1.137 278 R CA 1.995 58.017 56.100 -0.129 0.000 0.951 278 R CB -0.832 29.411 30.300 -0.096 0.000 0.851 278 R HN 0.484 nan 8.270 nan 0.000 0.434 279 Y N 0.942 121.281 120.300 0.067 0.000 2.184 279 Y HA -0.127 4.423 4.550 0.000 0.000 0.290 279 Y C 2.356 178.155 175.900 -0.168 0.000 1.129 279 Y CA 1.685 59.855 58.100 0.117 0.000 1.144 279 Y CB -0.233 38.380 38.460 0.256 0.000 0.995 279 Y HN 0.118 nan 8.280 nan 0.000 0.513 280 Q N 0.148 119.756 119.800 -0.321 0.000 2.437 280 Q HA -0.135 4.205 4.340 0.000 0.000 0.210 280 Q C 2.031 177.810 176.000 -0.368 0.000 0.972 280 Q CA 1.190 56.781 55.803 -0.353 0.000 0.903 280 Q CB -0.152 28.300 28.738 -0.478 0.000 0.967 280 Q HN 0.644 nan 8.270 nan 0.000 0.486 281 S N -0.081 115.390 115.700 -0.382 0.000 2.555 281 S HA -0.109 4.361 4.470 0.000 0.000 0.230 281 S C 1.576 175.965 174.600 -0.353 0.000 0.978 281 S CA 0.391 58.414 58.200 -0.294 0.000 0.934 281 S CB -0.237 62.817 63.200 -0.244 0.000 0.766 281 S HN 0.464 nan 8.310 nan 0.000 0.533 282 R N -0.053 120.079 120.500 -0.613 0.000 2.193 282 R HA 0.209 4.549 4.340 0.000 0.000 0.213 282 R C -0.158 175.840 176.300 -0.505 0.000 1.055 282 R CA 0.154 55.875 56.100 -0.632 0.000 0.995 282 R CB -0.477 29.289 30.300 -0.890 0.000 0.893 282 R HN 0.447 nan 8.270 nan 0.000 0.459 283 F N 1.559 121.404 119.950 -0.176 0.000 2.379 283 F HA 0.244 4.771 4.527 0.000 0.000 0.332 283 F C 1.259 177.003 175.800 -0.093 0.000 1.096 283 F CA -0.943 56.986 58.000 -0.118 0.000 1.105 283 F CB 1.513 40.441 39.000 -0.119 0.000 1.189 283 F HN -0.133 nan 8.300 nan 0.000 0.515 284 E N 0.715 120.991 120.200 0.128 0.000 2.250 284 E HA 0.019 4.369 4.350 0.000 0.000 0.192 284 E C -0.432 176.172 176.600 0.007 0.000 0.986 284 E CA 0.349 56.773 56.400 0.039 0.000 0.849 284 E CB 0.414 30.130 29.700 0.027 0.000 0.797 284 E HN 0.236 nan 8.360 nan 0.000 0.482 285 L N 1.397 122.617 121.223 -0.005 0.000 2.342 285 L HA 0.413 4.753 4.340 0.000 0.000 0.276 285 L C -0.899 175.961 176.870 -0.017 0.000 0.997 285 L CA -0.722 54.088 54.840 -0.051 0.000 0.838 285 L CB 0.837 42.819 42.059 -0.127 0.000 1.224 285 L HN -0.016 nan 8.230 nan 0.000 0.416 286 I N 0.906 121.485 120.570 0.015 0.000 3.467 286 I HA 0.609 4.779 4.170 0.000 0.000 0.314 286 I C -1.074 175.070 176.117 0.044 0.000 1.177 286 I CA -0.762 60.585 61.300 0.078 0.000 0.943 286 I CB 1.805 39.867 38.000 0.104 0.000 1.338 286 I HN 0.593 nan 8.210 nan 0.000 0.482 287 Q N 1.337 121.172 119.800 0.058 0.000 2.333 287 Q HA 0.593 4.933 4.340 0.000 0.000 0.268 287 Q C -1.554 174.371 176.000 -0.125 0.000 1.007 287 Q CA -0.792 54.934 55.803 -0.127 0.000 0.810 287 Q CB 1.683 30.204 28.738 -0.362 0.000 1.264 287 Q HN 0.664 nan 8.270 nan 0.000 0.452 288 I N 4.700 125.217 120.570 -0.089 0.000 2.347 288 I HA 0.115 4.285 4.170 0.000 0.000 0.294 288 I C -0.557 175.590 176.117 0.050 0.000 1.090 288 I CA 0.310 61.629 61.300 0.032 0.000 1.314 288 I CB -0.071 37.951 38.000 0.037 0.000 1.423 288 I HN 0.473 nan 8.210 nan 0.000 0.503 289 F N 4.374 124.494 119.950 0.284 0.000 2.427 289 F HA 0.271 4.798 4.527 0.000 0.000 0.352 289 F C 1.334 177.403 175.800 0.448 0.000 1.100 289 F CA -0.519 57.724 58.000 0.405 0.000 1.191 289 F CB 0.814 40.201 39.000 0.644 0.000 1.128 289 F HN 0.436 nan 8.300 nan 0.000 0.533 290 T N -0.372 114.440 114.554 0.429 0.000 2.899 290 T HA 0.171 4.521 4.350 0.000 0.000 0.295 290 T C 1.138 175.926 174.700 0.147 0.000 1.033 290 T CA -0.845 61.404 62.100 0.248 0.000 1.084 290 T CB 1.163 70.112 68.868 0.134 0.000 0.979 290 T HN 0.717 nan 8.240 nan 0.000 0.532 291 K N 0.194 120.451 120.400 -0.239 0.000 2.286 291 K HA -0.151 4.169 4.320 0.000 0.000 0.203 291 K C 2.172 178.720 176.600 -0.087 0.000 1.045 291 K CA 1.454 57.429 56.287 -0.520 0.000 0.935 291 K CB 0.006 32.154 32.500 -0.587 0.000 0.737 291 K HN 0.816 nan 8.250 nan 0.000 0.460 292 E N 0.269 120.485 120.200 0.027 0.000 2.122 292 E HA -0.148 4.202 4.350 0.000 0.000 0.190 292 E C 1.614 178.322 176.600 0.180 0.000 0.977 292 E CA 0.792 57.245 56.400 0.088 0.000 0.820 292 E CB 0.257 29.990 29.700 0.054 0.000 0.770 292 E HN 0.451 nan 8.360 nan 0.000 0.462 293 E N -0.054 120.295 120.200 0.247 0.000 2.076 293 E HA -0.169 4.181 4.350 0.000 0.000 0.190 293 E C 2.087 178.925 176.600 0.397 0.000 0.979 293 E CA 0.487 57.078 56.400 0.318 0.000 0.807 293 E CB -0.788 29.094 29.700 0.305 0.000 0.761 293 E HN 0.210 nan 8.360 nan 0.000 0.454 294 F N 2.617 122.767 119.950 0.332 0.000 2.115 294 F HA -0.265 4.262 4.527 0.000 0.000 0.300 294 F C 2.375 178.252 175.800 0.129 0.000 1.092 294 F CA 2.219 60.299 58.000 0.134 0.000 1.245 294 F CB 0.033 39.190 39.000 0.262 0.000 0.995 294 F HN 0.003 nan 8.300 nan 0.000 0.481 295 E N -1.162 119.255 120.200 0.362 0.000 2.072 295 E HA -0.308 4.042 4.350 0.000 0.000 0.191 295 E C 2.107 178.798 176.600 0.151 0.000 0.985 295 E CA 1.390 57.940 56.400 0.250 0.000 0.801 295 E CB -0.327 29.493 29.700 0.201 0.000 0.750 295 E HN 0.704 nan 8.360 nan 0.000 0.452 296 H N 0.163 119.274 119.070 0.068 0.000 2.363 296 H HA -0.038 4.518 4.556 0.000 0.000 0.301 296 H C 1.909 177.261 175.328 0.040 0.000 1.074 296 H CA 1.946 58.023 56.048 0.050 0.000 1.354 296 H CB -0.109 29.674 29.762 0.035 0.000 1.397 296 H HN 0.034 nan 8.280 nan 0.000 0.516 297 N N -0.818 117.778 118.700 -0.173 0.000 2.381 297 N HA -0.076 4.664 4.740 0.000 0.000 0.182 297 N C 0.349 175.634 175.510 -0.375 0.000 1.025 297 N CA 1.204 54.044 53.050 -0.349 0.000 0.888 297 N CB -0.046 38.107 38.487 -0.558 0.000 0.965 297 N HN 0.454 nan 8.380 nan 0.000 0.438 298 F N -1.294 118.640 119.950 -0.027 0.000 2.746 298 F HA 0.424 4.951 4.527 0.000 0.000 0.320 298 F C -0.148 175.583 175.800 -0.114 0.000 1.097 298 F CA -0.415 57.533 58.000 -0.087 0.000 1.195 298 F CB 1.004 39.802 39.000 -0.337 0.000 1.056 298 F HN -0.165 nan 8.300 nan 0.000 0.562 299 I N 0.616 121.204 120.570 0.030 0.000 2.411 299 I HA 0.405 4.575 4.170 0.000 0.000 0.284 299 I C 0.639 176.714 176.117 -0.069 0.000 1.012 299 I CA -0.648 60.632 61.300 -0.034 0.000 1.119 299 I CB 1.085 39.085 38.000 -0.001 0.000 1.261 299 I HN 0.013 nan 8.210 nan 0.000 0.448 300 G N 4.233 112.944 108.800 -0.148 0.000 2.621 300 G HA2 0.146 4.106 3.960 0.000 0.000 0.271 300 G HA3 0.146 4.106 3.960 0.000 0.000 0.271 300 G C -0.238 174.609 174.900 -0.090 0.000 1.236 300 G CA -0.417 44.590 45.100 -0.156 0.000 0.958 300 G HN 0.673 nan 8.290 nan 0.000 0.512 301 E N -0.214 119.952 120.200 -0.057 0.000 2.465 301 E HA 0.018 4.369 4.350 0.000 0.000 0.260 301 E C 0.219 176.788 176.600 -0.051 0.000 0.980 301 E CA -0.097 56.290 56.400 -0.023 0.000 0.927 301 E CB 0.425 30.126 29.700 0.001 0.000 0.934 301 E HN 0.395 nan 8.360 nan 0.000 0.459 302 E N 2.665 122.847 120.200 -0.030 0.000 2.442 302 E HA -0.096 4.255 4.350 0.000 0.000 0.262 302 E C -0.420 176.158 176.600 -0.036 0.000 1.004 302 E CA 1.043 57.421 56.400 -0.037 0.000 0.928 302 E CB 0.358 30.048 29.700 -0.017 0.000 0.937 302 E HN 0.620 nan 8.360 nan 0.000 0.446 303 S N 2.068 117.742 115.700 -0.044 0.000 3.631 303 S HA -0.229 4.242 4.470 0.000 0.000 0.366 303 S C -0.157 174.424 174.600 -0.031 0.000 0.993 303 S CA 0.918 59.098 58.200 -0.033 0.000 1.167 303 S CB -2.507 60.683 63.200 -0.016 0.000 0.909 303 S HN 0.456 nan 8.310 nan 0.000 0.478 304 L N 1.286 122.478 121.223 -0.052 0.000 2.395 304 L HA 0.618 4.958 4.340 0.000 0.000 0.269 304 L C -1.146 175.701 176.870 -0.038 0.000 1.133 304 L CA -2.168 52.645 54.840 -0.045 0.000 0.812 304 L CB 0.089 42.107 42.059 -0.069 0.000 1.125 304 L HN 0.214 nan 8.230 nan 0.000 0.452 305 P HA 0.064 nan 4.420 nan 0.000 0.274 305 P C 0.618 177.926 177.300 0.012 0.000 1.237 305 P CA -0.632 62.467 63.100 -0.001 0.000 0.793 305 P CB 1.135 32.839 31.700 0.007 0.000 0.977 306 L N 1.676 122.923 121.223 0.040 0.000 2.089 306 L HA -0.228 4.112 4.340 0.000 0.000 0.213 306 L C 1.758 178.708 176.870 0.133 0.000 1.079 306 L CA 2.339 57.240 54.840 0.103 0.000 0.758 306 L CB -1.100 41.028 42.059 0.114 0.000 0.891 306 L HN 0.462 nan 8.230 nan 0.000 0.433 307 D N -1.530 118.914 120.400 0.074 0.000 2.348 307 D HA -0.169 4.471 4.640 0.000 0.000 0.216 307 D C 1.405 177.735 176.300 0.050 0.000 0.970 307 D CA 0.970 55.004 54.000 0.058 0.000 0.889 307 D CB -0.168 40.648 40.800 0.025 0.000 0.912 307 D HN 0.449 nan 8.370 nan 0.000 0.524 308 K N -0.413 120.012 120.400 0.042 0.000 2.402 308 K HA 0.066 4.387 4.320 0.000 0.000 0.203 308 K C 0.800 177.408 176.600 0.014 0.000 1.077 308 K CA -0.398 55.902 56.287 0.020 0.000 1.051 308 K CB 0.974 33.474 32.500 0.001 0.000 0.907 308 K HN 0.095 nan 8.250 nan 0.000 0.554 309 Q N 1.496 121.300 119.800 0.007 0.000 2.349 309 Q HA -0.004 4.336 4.340 0.000 0.000 0.287 309 Q C 0.562 176.546 176.000 -0.026 0.000 1.044 309 Q CA -0.005 55.727 55.803 -0.117 0.000 0.918 309 Q CB 0.924 29.479 28.738 -0.305 0.000 1.242 309 Q HN -0.058 nan 8.270 nan 0.000 0.405 310 V N 4.168 123.963 119.914 -0.198 0.000 2.911 310 V HA 0.142 4.262 4.120 0.000 0.000 0.237 310 V C 0.489 176.391 176.094 -0.320 0.000 1.156 310 V CA 0.116 62.308 62.300 -0.180 0.000 1.180 310 V CB 0.583 32.213 31.823 -0.320 0.000 0.932 310 V HN 0.686 nan 8.190 nan 0.000 0.483 311 I N 0.608 120.809 120.570 -0.614 0.000 2.412 311 I HA 0.488 4.658 4.170 0.000 0.000 0.296 311 I C -1.541 174.268 176.117 -0.512 0.000 0.987 311 I CA -0.515 60.459 61.300 -0.544 0.000 1.180 311 I CB 1.590 39.139 38.000 -0.752 0.000 1.340 311 I HN 0.085 nan 8.210 nan 0.000 0.455 312 F N 4.705 124.398 119.950 -0.428 0.000 2.496 312 F HA 0.390 4.917 4.527 0.000 0.000 0.341 312 F C 0.214 175.580 175.800 -0.723 0.000 1.134 312 F CA -0.418 57.189 58.000 -0.655 0.000 0.968 312 F CB 1.799 40.203 39.000 -0.994 0.000 1.205 312 F HN 0.206 nan 8.300 nan 0.000 0.436 313 S N 2.976 118.281 115.700 -0.659 0.000 2.521 313 S HA 0.746 5.216 4.470 0.000 0.000 0.295 313 S C -1.395 172.667 174.600 -0.896 0.000 1.098 313 S CA -0.701 57.193 58.200 -0.510 0.000 0.999 313 S CB 1.232 64.362 63.200 -0.117 0.000 1.034 313 S HN 0.443 nan 8.310 nan 0.000 0.483 314 Y N 0.329 120.396 120.300 -0.388 0.000 2.605 314 Y HA 0.797 5.347 4.550 0.000 0.000 0.343 314 Y C -0.196 175.503 175.900 -0.336 0.000 1.036 314 Y CA -0.939 56.868 58.100 -0.488 0.000 1.065 314 Y CB 1.650 39.564 38.460 -0.910 0.000 1.288 314 Y HN 0.428 nan 8.280 nan 0.000 0.481 315 V N 1.381 121.283 119.914 -0.019 0.000 3.012 315 V HA 0.564 4.685 4.120 0.000 0.000 0.307 315 V C -1.658 174.464 176.094 0.047 0.000 1.166 315 V CA -0.828 61.505 62.300 0.055 0.000 0.974 315 V CB 2.545 34.420 31.823 0.087 0.000 1.040 315 V HN 0.491 nan 8.190 nan 0.000 0.428 316 V N 4.447 124.401 119.914 0.068 0.000 2.313 316 V HA 0.450 4.570 4.120 0.000 0.000 0.278 316 V C -0.026 176.099 176.094 0.053 0.000 1.017 316 V CA -0.485 61.852 62.300 0.062 0.000 0.823 316 V CB 1.333 33.200 31.823 0.072 0.000 1.010 316 V HN 0.895 nan 8.190 nan 0.000 0.443 317 E N 3.985 124.212 120.200 0.044 0.000 2.227 317 E HA 0.343 4.693 4.350 0.000 0.000 0.282 317 E C -0.463 176.156 176.600 0.032 0.000 1.015 317 E CA -0.653 55.769 56.400 0.037 0.000 0.823 317 E CB 0.907 30.627 29.700 0.033 0.000 1.081 317 E HN 0.572 nan 8.360 nan 0.000 0.396 318 Q N 3.444 123.262 119.800 0.029 0.000 2.256 318 Q HA 0.169 4.509 4.340 0.000 0.000 0.232 318 Q C -1.759 174.255 176.000 0.022 0.000 0.965 318 Q CA -1.883 53.935 55.803 0.025 0.000 0.908 318 Q CB 0.723 29.476 28.738 0.024 0.000 1.209 318 Q HN 0.477 nan 8.270 nan 0.000 0.489 319 P HA -0.177 nan 4.420 nan 0.000 0.217 319 P C 0.565 177.875 177.300 0.016 0.000 1.148 319 P CA 1.462 64.572 63.100 0.017 0.000 0.828 319 P CB 0.158 31.866 31.700 0.015 0.000 0.783 320 D N -1.666 118.744 120.400 0.017 0.000 2.336 320 D HA 0.025 4.665 4.640 0.000 0.000 0.229 320 D C 1.360 177.671 176.300 0.019 0.000 1.061 320 D CA 0.751 54.761 54.000 0.017 0.000 0.875 320 D CB -0.785 40.025 40.800 0.017 0.000 0.904 320 D HN 0.254 nan 8.370 nan 0.000 0.525 321 G N 0.791 109.604 108.800 0.020 0.000 2.176 321 G HA2 -0.309 3.651 3.960 0.000 0.000 0.253 321 G HA3 -0.309 3.651 3.960 0.000 0.000 0.253 321 G C 0.231 175.146 174.900 0.025 0.000 0.979 321 G CA 0.206 45.319 45.100 0.022 0.000 0.641 321 G HN 0.556 nan 8.290 nan 0.000 0.530 322 K N 0.644 121.060 120.400 0.027 0.000 2.298 322 K HA 0.508 4.829 4.320 0.000 0.000 0.280 322 K C 0.155 176.776 176.600 0.035 0.000 1.032 322 K CA -0.534 55.772 56.287 0.032 0.000 0.958 322 K CB 0.146 32.665 32.500 0.032 0.000 0.978 322 K HN 0.235 nan 8.250 nan 0.000 0.472 323 I N 4.687 125.281 120.570 0.040 0.000 2.291 323 I HA 0.020 4.190 4.170 0.000 0.000 0.290 323 I C 1.121 177.266 176.117 0.047 0.000 1.050 323 I CA -0.236 61.092 61.300 0.047 0.000 1.245 323 I CB 1.507 39.537 38.000 0.050 0.000 1.405 323 I HN 0.753 nan 8.210 nan 0.000 0.478 324 T N 3.583 118.160 114.554 0.038 0.000 2.851 324 T HA 0.007 4.357 4.350 0.000 0.000 0.262 324 T C 0.068 174.774 174.700 0.009 0.000 1.043 324 T CA 0.949 63.054 62.100 0.010 0.000 1.140 324 T CB -0.094 68.778 68.868 0.007 0.000 0.872 324 T HN 0.582 nan 8.240 nan 0.000 0.446 325 D N -0.763 119.676 120.400 0.066 0.000 2.523 325 D HA 0.620 5.260 4.640 0.000 0.000 0.236 325 D C -1.262 175.169 176.300 0.218 0.000 1.094 325 D CA -0.703 53.366 54.000 0.115 0.000 0.942 325 D CB 1.965 42.833 40.800 0.114 0.000 1.447 325 D HN 0.232 nan 8.370 nan 0.000 0.479 326 F N 1.523 121.520 119.950 0.079 0.000 2.635 326 F HA 0.647 5.174 4.527 0.000 0.000 0.314 326 F C -2.248 173.655 175.800 0.172 0.000 1.119 326 F CA -0.902 57.112 58.000 0.025 0.000 1.000 326 F CB 1.133 40.133 39.000 -0.000 0.000 1.278 326 F HN 0.398 nan 8.300 nan 0.000 0.446 327 F N 2.231 121.772 119.950 -0.681 0.000 2.662 327 F HA 0.891 5.418 4.527 0.000 0.000 0.312 327 F C -1.455 174.060 175.800 -0.475 0.000 1.113 327 F CA -0.653 56.960 58.000 -0.645 0.000 0.951 327 F CB 1.623 40.534 39.000 -0.148 0.000 1.344 327 F HN 0.640 nan 8.300 nan 0.000 0.462 328 S N 0.896 116.665 115.700 0.116 0.000 2.607 328 S HA 0.903 5.373 4.470 0.000 0.000 0.273 328 S C -1.448 173.495 174.600 0.572 0.000 1.148 328 S CA -0.788 57.551 58.200 0.232 0.000 0.833 328 S CB 2.226 65.558 63.200 0.219 0.000 1.130 328 S HN 1.370 nan 8.310 nan 0.000 0.470 329 F N -1.216 119.051 119.950 0.528 0.000 2.631 329 F HA 0.845 5.372 4.527 0.000 0.000 0.308 329 F C -1.114 174.898 175.800 0.353 0.000 1.097 329 F CA -1.551 56.707 58.000 0.429 0.000 0.952 329 F CB 0.529 39.795 39.000 0.444 0.000 1.307 329 F HN 0.831 nan 8.300 nan 0.000 0.450 330 Y N -0.359 120.150 120.300 0.348 0.000 2.587 330 Y HA 0.804 5.355 4.550 0.000 0.000 0.337 330 Y C -0.612 175.465 175.900 0.295 0.000 1.065 330 Y CA -1.488 56.688 58.100 0.127 0.000 1.126 330 Y CB 1.553 39.818 38.460 -0.324 0.000 1.279 330 Y HN 0.820 nan 8.280 nan 0.000 0.489 331 S N 2.942 118.858 115.700 0.361 0.000 2.449 331 S HA 0.585 5.055 4.470 0.000 0.000 0.310 331 S C -1.356 173.399 174.600 0.258 0.000 1.096 331 S CA -0.734 57.613 58.200 0.245 0.000 1.095 331 S CB 0.327 63.682 63.200 0.259 0.000 1.007 331 S HN 0.815 nan 8.310 nan 0.000 0.474 332 L N 7.207 128.501 121.223 0.118 0.000 2.514 332 L HA 0.464 4.804 4.340 0.000 0.000 0.257 332 L C -2.503 174.239 176.870 -0.213 0.000 1.101 332 L CA -1.768 53.027 54.840 -0.075 0.000 0.911 332 L CB 2.143 44.166 42.059 -0.060 0.000 1.162 332 L HN 0.552 nan 8.230 nan 0.000 0.477 333 P HA 0.207 nan 4.420 nan 0.000 0.274 333 P C -0.740 176.446 177.300 -0.190 0.000 1.237 333 P CA -0.004 62.941 63.100 -0.257 0.000 0.793 333 P CB 0.899 32.505 31.700 -0.157 0.000 0.977 334 F N -0.624 119.151 119.950 -0.290 0.000 2.408 334 F HA 0.300 4.827 4.527 0.000 0.000 0.325 334 F C 1.190 176.895 175.800 -0.158 0.000 1.082 334 F CA -0.706 57.143 58.000 -0.252 0.000 1.032 334 F CB 1.575 40.405 39.000 -0.283 0.000 1.259 334 F HN 0.073 nan 8.300 nan 0.000 0.503 335 T N 3.661 118.292 114.554 0.129 0.000 2.829 335 T HA 0.422 4.772 4.350 0.000 0.000 0.282 335 T C -0.284 174.462 174.700 0.077 0.000 0.990 335 T CA -0.491 61.645 62.100 0.061 0.000 1.028 335 T CB 0.960 69.853 68.868 0.043 0.000 0.951 335 T HN 0.124 nan 8.240 nan 0.000 0.460 336 I N 4.119 124.719 120.570 0.050 0.000 2.412 336 I HA 0.348 4.518 4.170 0.000 0.000 0.296 336 I C 0.690 176.840 176.117 0.056 0.000 0.987 336 I CA -0.532 60.809 61.300 0.069 0.000 1.180 336 I CB 1.308 39.330 38.000 0.036 0.000 1.340 336 I HN 0.585 nan 8.210 nan 0.000 0.455 337 L N 4.665 125.923 121.223 0.058 0.000 2.496 337 L HA 0.130 4.470 4.340 0.000 0.000 0.189 337 L C 0.786 177.672 176.870 0.027 0.000 1.308 337 L CA 0.353 55.212 54.840 0.031 0.000 0.912 337 L CB -0.361 41.705 42.059 0.012 0.000 1.148 337 L HN 0.565 nan 8.230 nan 0.000 0.537 338 N N 0.913 119.627 118.700 0.024 0.000 3.105 338 N HA 0.020 4.760 4.740 0.000 0.000 0.309 338 N C -0.681 174.840 175.510 0.018 0.000 1.291 338 N CA 0.042 53.101 53.050 0.015 0.000 1.153 338 N CB -0.545 37.947 38.487 0.008 0.000 1.447 338 N HN 0.257 nan 8.380 nan 0.000 0.555 339 N N -0.373 118.342 118.700 0.024 0.000 2.540 339 N HA 0.106 4.846 4.740 0.000 0.000 0.275 339 N C 0.574 176.085 175.510 0.001 0.000 1.053 339 N CA -0.495 52.571 53.050 0.027 0.000 0.876 339 N CB 0.920 39.451 38.487 0.073 0.000 1.284 339 N HN 0.189 nan 8.380 nan 0.000 0.518 340 T N -0.046 114.492 114.554 -0.026 0.000 3.072 340 T HA -0.024 4.326 4.350 0.000 0.000 0.266 340 T C 1.392 176.030 174.700 -0.104 0.000 1.127 340 T CA 0.851 62.920 62.100 -0.051 0.000 1.107 340 T CB 0.072 68.912 68.868 -0.047 0.000 0.910 340 T HN 0.400 nan 8.240 nan 0.000 0.513 341 K N -0.359 119.947 120.400 -0.157 0.000 2.168 341 K HA 0.176 4.496 4.320 0.000 0.000 0.201 341 K C -0.577 175.714 176.600 -0.516 0.000 1.049 341 K CA 0.334 56.394 56.287 -0.378 0.000 0.974 341 K CB 0.417 32.614 32.500 -0.505 0.000 0.792 341 K HN 0.427 nan 8.250 nan 0.000 0.463 342 Y N 0.650 120.919 120.300 -0.051 0.000 2.376 342 Y HA 0.189 4.739 4.550 0.000 0.000 0.340 342 Y C 0.533 176.401 175.900 -0.054 0.000 0.965 342 Y CA -0.838 57.225 58.100 -0.062 0.000 1.078 342 Y CB 1.810 40.217 38.460 -0.088 0.000 1.193 342 Y HN -0.065 nan 8.280 nan 0.000 0.452 343 K N -0.581 119.877 120.400 0.097 0.000 2.391 343 K HA 0.295 4.615 4.320 0.000 0.000 0.197 343 K C -0.843 175.773 176.600 0.027 0.000 1.087 343 K CA 0.188 56.502 56.287 0.045 0.000 1.012 343 K CB 0.841 33.353 32.500 0.018 0.000 0.925 343 K HN 0.422 nan 8.250 nan 0.000 0.547 344 D N 0.963 121.373 120.400 0.017 0.000 2.581 344 D HA 0.309 4.949 4.640 0.000 0.000 0.232 344 D C -1.484 174.752 176.300 -0.107 0.000 1.143 344 D CA -0.700 53.280 54.000 -0.033 0.000 0.881 344 D CB 2.482 43.262 40.800 -0.033 0.000 1.500 344 D HN -0.048 nan 8.370 nan 0.000 0.458 345 L N 0.688 121.810 121.223 -0.169 0.000 2.404 345 L HA 0.512 4.853 4.340 0.000 0.000 0.272 345 L C -0.095 176.591 176.870 -0.307 0.000 0.980 345 L CA -0.211 54.447 54.840 -0.304 0.000 0.836 345 L CB 1.736 43.508 42.059 -0.478 0.000 1.238 345 L HN 0.509 nan 8.230 nan 0.000 0.408 346 G N 6.045 114.678 108.800 -0.278 0.000 2.361 346 G HA2 0.474 4.434 3.960 0.000 0.000 0.260 346 G HA3 0.474 4.434 3.960 0.000 0.000 0.260 346 G C -0.511 174.184 174.900 -0.343 0.000 1.261 346 G CA -0.153 44.791 45.100 -0.259 0.000 0.897 346 G HN 0.599 nan 8.290 nan 0.000 0.499 347 I N 2.275 122.634 120.570 -0.351 0.000 2.439 347 I HA 0.395 4.565 4.170 0.000 0.000 0.285 347 I C 0.645 176.573 176.117 -0.315 0.000 1.021 347 I CA -0.740 60.299 61.300 -0.434 0.000 1.091 347 I CB 2.233 39.849 38.000 -0.641 0.000 1.242 347 I HN 0.545 nan 8.210 nan 0.000 0.439 348 G N 5.131 113.739 108.800 -0.320 0.000 2.371 348 G HA2 0.607 4.568 3.960 0.000 0.000 0.326 348 G HA3 0.607 4.568 3.960 0.000 0.000 0.326 348 G C -1.554 172.992 174.900 -0.589 0.000 1.127 348 G CA -0.227 44.737 45.100 -0.227 0.000 0.885 348 G HN 0.385 nan 8.290 nan 0.000 0.477 349 Y N 1.153 121.089 120.300 -0.607 0.000 2.328 349 Y HA 0.320 4.870 4.550 0.000 0.000 0.336 349 Y C 0.236 175.865 175.900 -0.453 0.000 0.960 349 Y CA -1.024 56.668 58.100 -0.681 0.000 1.134 349 Y CB 2.035 39.975 38.460 -0.867 0.000 1.166 349 Y HN 0.473 nan 8.280 nan 0.000 0.464 350 L N 4.485 125.460 121.223 -0.414 0.000 2.559 350 L HA -0.053 4.287 4.340 0.000 0.000 0.274 350 L C -0.480 176.624 176.870 0.391 0.000 1.205 350 L CA 0.610 55.480 54.840 0.049 0.000 0.907 350 L CB -0.298 41.769 42.059 0.013 0.000 1.153 350 L HN 0.687 nan 8.230 nan 0.000 0.490 351 Y N 4.884 125.408 120.300 0.373 0.000 3.113 351 Y HA 0.369 4.919 4.550 0.000 0.000 0.327 351 Y C -0.380 175.674 175.900 0.257 0.000 1.171 351 Y CA -0.631 57.690 58.100 0.368 0.000 1.200 351 Y CB -0.148 38.660 38.460 0.579 0.000 1.110 351 Y HN 0.467 nan 8.280 nan 0.000 0.794 352 Y N 0.736 121.200 120.300 0.274 0.000 2.376 352 Y HA 0.440 4.990 4.550 0.000 0.000 0.325 352 Y C -0.966 174.934 175.900 0.000 0.000 1.199 352 Y CA -0.488 57.667 58.100 0.091 0.000 1.206 352 Y CB 0.905 39.313 38.460 -0.086 0.000 1.229 352 Y HN 0.257 nan 8.280 nan 0.000 0.480 353 Y N -0.878 119.574 120.300 0.253 0.000 2.592 353 Y HA 0.883 5.433 4.550 0.000 0.000 0.334 353 Y C -1.656 174.409 175.900 0.275 0.000 1.136 353 Y CA -1.842 56.259 58.100 0.002 0.000 1.042 353 Y CB 0.860 39.342 38.460 0.036 0.000 1.325 353 Y HN 0.720 nan 8.280 nan 0.000 0.457 354 A N 1.497 124.506 122.820 0.315 0.000 2.515 354 A HA 0.844 5.164 4.320 0.000 0.000 0.298 354 A C -1.188 176.333 177.584 -0.105 0.000 1.059 354 A CA -0.391 51.610 52.037 -0.059 0.000 0.698 354 A CB 1.950 21.215 19.000 0.443 0.000 1.289 354 A HN 1.193 nan 8.150 nan 0.000 0.404 355 T N -0.221 114.083 114.554 -0.417 0.000 2.982 355 T HA 0.471 4.821 4.350 0.000 0.000 0.321 355 T C -0.772 173.599 174.700 -0.548 0.000 1.229 355 T CA 0.182 62.114 62.100 -0.280 0.000 1.044 355 T CB 1.342 70.119 68.868 -0.150 0.000 1.184 355 T HN 0.807 nan 8.240 nan 0.000 0.477 356 D N 2.491 122.497 120.400 -0.656 0.000 2.325 356 D HA 0.259 4.899 4.640 0.000 0.000 0.225 356 D C 1.776 177.770 176.300 -0.509 0.000 1.096 356 D CA 0.451 53.709 54.000 -1.237 0.000 0.844 356 D CB -0.129 40.232 40.800 -0.732 0.000 0.925 356 D HN 0.533 nan 8.370 nan 0.000 0.513 357 A N 1.667 124.345 122.820 -0.237 0.000 1.948 357 A HA -0.215 4.106 4.320 0.000 0.000 0.220 357 A C 1.660 179.323 177.584 0.131 0.000 1.177 357 A CA 1.880 53.905 52.037 -0.020 0.000 0.636 357 A CB -0.425 18.576 19.000 0.002 0.000 0.815 357 A HN 0.440 nan 8.150 nan 0.000 0.449 358 D N -2.388 118.114 120.400 0.170 0.000 2.462 358 D HA 0.122 4.763 4.640 0.000 0.000 0.221 358 D C 1.062 177.686 176.300 0.539 0.000 1.173 358 D CA -0.458 53.754 54.000 0.353 0.000 0.831 358 D CB -0.950 39.947 40.800 0.162 0.000 1.001 358 D HN 0.532 nan 8.370 nan 0.000 0.499 359 F N 0.821 120.890 119.950 0.199 0.000 2.234 359 F HA -0.104 4.424 4.527 0.000 0.000 0.299 359 F C 1.757 177.605 175.800 0.080 0.000 1.087 359 F CA 0.398 58.468 58.000 0.116 0.000 1.340 359 F CB 0.247 39.294 39.000 0.079 0.000 1.031 359 F HN -0.032 nan 8.300 nan 0.000 0.500 360 Q N -0.015 119.928 119.800 0.239 0.000 2.329 360 Q HA 0.079 4.420 4.340 0.000 0.000 0.208 360 Q C -0.921 174.906 176.000 -0.288 0.000 0.934 360 Q CA 0.520 56.286 55.803 -0.061 0.000 0.951 360 Q CB -0.694 27.934 28.738 -0.183 0.000 1.017 360 Q HN 0.254 nan 8.270 nan 0.000 0.490 361 F N 0.382 120.369 119.950 0.061 0.000 2.522 361 F HA 0.259 4.787 4.527 0.000 0.000 0.324 361 F C 1.445 177.246 175.800 0.002 0.000 1.077 361 F CA -0.998 57.020 58.000 0.030 0.000 0.944 361 F CB 1.340 40.360 39.000 0.033 0.000 1.175 361 F HN -0.234 nan 8.300 nan 0.000 0.468 362 K N -0.093 120.417 120.400 0.184 0.000 2.001 362 K HA -0.044 4.276 4.320 0.000 0.000 0.208 362 K C -0.186 176.448 176.600 0.057 0.000 1.048 362 K CA 1.208 57.545 56.287 0.083 0.000 0.932 362 K CB -0.096 32.443 32.500 0.064 0.000 0.715 362 K HN 0.445 nan 8.250 nan 0.000 0.437 363 D N 0.512 120.956 120.400 0.073 0.000 2.391 363 D HA 0.160 4.800 4.640 0.000 0.000 0.245 363 D C 0.741 176.986 176.300 -0.092 0.000 1.069 363 D CA -0.512 53.486 54.000 -0.002 0.000 0.831 363 D CB 1.854 42.682 40.800 0.046 0.000 1.204 363 D HN 0.036 nan 8.370 nan 0.000 0.503 364 R N 2.828 123.157 120.500 -0.285 0.000 2.103 364 R HA -0.150 4.190 4.340 0.000 0.000 0.242 364 R C 0.825 176.841 176.300 -0.474 0.000 1.142 364 R CA 1.517 57.322 56.100 -0.493 0.000 0.960 364 R CB -0.144 29.628 30.300 -0.879 0.000 0.858 364 R HN 0.460 nan 8.270 nan 0.000 0.439 365 F N 0.767 120.709 119.950 -0.012 0.000 2.664 365 F HA 0.137 4.664 4.527 0.000 0.000 0.301 365 F C 0.286 176.073 175.800 -0.023 0.000 1.126 365 F CA -0.839 57.152 58.000 -0.015 0.000 1.373 365 F CB -0.068 38.929 39.000 -0.006 0.000 1.042 365 F HN -0.030 nan 8.300 nan 0.000 0.535 366 D N 2.241 122.670 120.400 0.049 0.000 2.450 366 D HA 0.015 4.655 4.640 0.000 0.000 0.247 366 D C -1.510 174.772 176.300 -0.029 0.000 1.162 366 D CA -2.128 51.883 54.000 0.017 0.000 0.879 366 D CB 1.261 42.062 40.800 0.000 0.000 1.163 366 D HN -0.070 nan 8.370 nan 0.000 0.472 367 P HA -0.264 nan 4.420 nan 0.000 0.222 367 P C 1.047 178.311 177.300 -0.060 0.000 1.157 367 P CA 2.431 65.526 63.100 -0.008 0.000 0.905 367 P CB -0.025 31.682 31.700 0.012 0.000 0.792 368 K N -1.473 118.871 120.400 -0.093 0.000 2.243 368 K HA 0.185 4.505 4.320 0.000 0.000 0.201 368 K C 2.091 178.402 176.600 -0.482 0.000 1.051 368 K CA 1.142 57.338 56.287 -0.151 0.000 0.970 368 K CB -0.752 31.748 32.500 -0.000 0.000 0.755 368 K HN -0.039 nan 8.250 nan 0.000 0.465 369 A N 2.087 124.446 122.820 -0.769 0.000 1.902 369 A HA -0.102 4.218 4.320 0.000 0.000 0.217 369 A C 2.211 179.508 177.584 -0.478 0.000 1.181 369 A CA 2.017 53.355 52.037 -1.164 0.000 0.623 369 A CB -1.132 17.392 19.000 -0.793 0.000 0.818 369 A HN 0.405 nan 8.150 nan 0.000 0.443 370 T N -0.081 114.323 114.554 -0.249 0.000 2.708 370 T HA -0.153 4.197 4.350 0.000 0.000 0.266 370 T C 1.971 176.629 174.700 -0.070 0.000 1.037 370 T CA 1.795 63.841 62.100 -0.091 0.000 1.146 370 T CB -0.211 68.648 68.868 -0.015 0.000 0.865 370 T HN 0.456 nan 8.240 nan 0.000 0.435 371 K N 1.413 121.759 120.400 -0.090 0.000 2.000 371 K HA -0.111 4.209 4.320 0.000 0.000 0.218 371 K C 2.499 179.075 176.600 -0.040 0.000 1.053 371 K CA 1.689 57.946 56.287 -0.050 0.000 0.946 371 K CB -0.796 31.677 32.500 -0.045 0.000 0.723 371 K HN 0.316 nan 8.250 nan 0.000 0.446 372 A N 0.677 123.451 122.820 -0.077 0.000 1.908 372 A HA -0.186 4.134 4.320 0.000 0.000 0.218 372 A C 2.201 179.787 177.584 0.003 0.000 1.181 372 A CA 1.513 53.540 52.037 -0.016 0.000 0.627 372 A CB -0.685 18.329 19.000 0.024 0.000 0.818 372 A HN 0.320 nan 8.150 nan 0.000 0.445 373 L N -0.632 120.584 121.223 -0.012 0.000 1.976 373 L HA -0.217 4.123 4.340 0.000 0.000 0.209 373 L C 2.667 179.576 176.870 0.064 0.000 1.071 373 L CA 2.371 57.238 54.840 0.046 0.000 0.746 373 L CB -0.506 41.597 42.059 0.074 0.000 0.890 373 L HN 0.563 nan 8.230 nan 0.000 0.432 374 K N -0.780 119.658 120.400 0.063 0.000 2.015 374 K HA -0.308 4.012 4.320 0.000 0.000 0.216 374 K C 2.013 178.645 176.600 0.053 0.000 1.052 374 K CA 2.591 58.928 56.287 0.083 0.000 0.937 374 K CB -0.374 32.163 32.500 0.062 0.000 0.719 374 K HN 0.356 nan 8.250 nan 0.000 0.446 375 T N -0.355 114.213 114.554 0.024 0.000 2.788 375 T HA -0.154 4.196 4.350 0.000 0.000 0.268 375 T C 1.980 176.672 174.700 -0.012 0.000 1.044 375 T CA 1.518 63.619 62.100 0.002 0.000 1.139 375 T CB -0.199 68.668 68.868 -0.002 0.000 0.867 375 T HN 0.258 nan 8.240 nan 0.000 0.454 376 R N 0.582 121.079 120.500 -0.004 0.000 2.062 376 R HA 0.197 4.538 4.340 0.000 0.000 0.231 376 R C 2.556 178.819 176.300 -0.063 0.000 1.136 376 R CA 1.481 57.569 56.100 -0.020 0.000 0.948 376 R CB -1.119 29.177 30.300 -0.007 0.000 0.845 376 R HN 0.497 nan 8.270 nan 0.000 0.430 377 L N -0.524 120.664 121.223 -0.058 0.000 2.042 377 L HA -0.304 4.037 4.340 0.000 0.000 0.210 377 L C 2.563 179.254 176.870 -0.298 0.000 1.076 377 L CA 1.595 56.328 54.840 -0.178 0.000 0.749 377 L CB -0.575 41.480 42.059 -0.007 0.000 0.893 377 L HN 0.324 nan 8.230 nan 0.000 0.432 378 C N -0.035 119.198 119.300 -0.112 0.000 2.413 378 C HA -0.179 4.281 4.460 0.000 0.000 0.276 378 C C 2.660 177.584 174.990 -0.110 0.000 1.236 378 C CA 0.887 59.854 59.018 -0.084 0.000 1.735 378 C CB -0.808 26.925 27.740 -0.010 0.000 2.031 378 C HN 0.522 nan 8.230 nan 0.000 0.474 379 E N 0.421 120.563 120.200 -0.096 0.000 2.051 379 E HA -0.186 4.164 4.350 0.000 0.000 0.192 379 E C 2.103 178.652 176.600 -0.084 0.000 0.991 379 E CA 1.142 57.505 56.400 -0.063 0.000 0.799 379 E CB -0.200 29.474 29.700 -0.044 0.000 0.748 379 E HN 0.611 nan 8.360 nan 0.000 0.449 380 L N 0.609 121.727 121.223 -0.175 0.000 2.005 380 L HA -0.173 4.167 4.340 0.000 0.000 0.207 380 L C 2.314 178.821 176.870 -0.605 0.000 1.072 380 L CA 0.640 55.314 54.840 -0.276 0.000 0.744 380 L CB -0.324 41.588 42.059 -0.246 0.000 0.895 380 L HN 0.210 nan 8.230 nan 0.000 0.433 381 I N -1.270 118.901 120.570 -0.665 0.000 2.676 381 I HA -0.261 3.909 4.170 0.000 0.000 0.259 381 I C 2.383 178.259 176.117 -0.402 0.000 1.194 381 I CA 1.208 62.074 61.300 -0.723 0.000 1.473 381 I CB -1.254 36.105 38.000 -1.067 0.000 1.096 381 I HN 0.250 nan 8.210 nan 0.000 0.443 382 Y N 2.629 122.712 120.300 -0.361 0.000 2.145 382 Y HA -0.275 4.275 4.550 0.000 0.000 0.286 382 Y C 2.253 177.982 175.900 -0.286 0.000 1.145 382 Y CA 1.849 59.799 58.100 -0.250 0.000 1.148 382 Y CB -0.222 38.135 38.460 -0.171 0.000 0.981 382 Y HN 0.186 nan 8.280 nan 0.000 0.507 383 D N -0.070 120.182 120.400 -0.247 0.000 2.149 383 D HA -0.197 4.443 4.640 0.000 0.000 0.198 383 D C 2.313 178.397 176.300 -0.360 0.000 0.990 383 D CA 1.408 55.250 54.000 -0.264 0.000 0.839 383 D CB -0.730 40.025 40.800 -0.076 0.000 0.948 383 D HN 0.461 nan 8.370 nan 0.000 0.460 384 A N 0.556 123.050 122.820 -0.543 0.000 1.903 384 A HA -0.270 4.050 4.320 0.000 0.000 0.219 384 A C 2.586 179.708 177.584 -0.769 0.000 1.191 384 A CA 1.778 53.516 52.037 -0.499 0.000 0.638 384 A CB -1.137 17.498 19.000 -0.607 0.000 0.823 384 A HN 0.382 nan 8.150 nan 0.000 0.451 385 C N -1.155 117.623 119.300 -0.871 0.000 2.413 385 C HA -0.114 4.346 4.460 0.000 0.000 0.276 385 C C 2.545 177.102 174.990 -0.721 0.000 1.236 385 C CA 1.032 59.471 59.018 -0.965 0.000 1.735 385 C CB -1.492 25.802 27.740 -0.742 0.000 2.031 385 C HN 0.633 nan 8.230 nan 0.000 0.474 386 I N 0.828 121.041 120.570 -0.596 0.000 2.118 386 I HA -0.256 3.914 4.170 0.000 0.000 0.241 386 I C 2.331 178.250 176.117 -0.331 0.000 1.070 386 I CA 1.791 62.833 61.300 -0.430 0.000 1.327 386 I CB -0.451 37.331 38.000 -0.364 0.000 1.034 386 I HN 0.296 nan 8.210 nan 0.000 0.405 387 L N -0.199 120.848 121.223 -0.293 0.000 2.046 387 L HA -0.195 4.145 4.340 0.000 0.000 0.208 387 L C 2.695 179.461 176.870 -0.174 0.000 1.077 387 L CA 1.393 56.154 54.840 -0.132 0.000 0.747 387 L CB -0.873 41.178 42.059 -0.013 0.000 0.896 387 L HN 0.255 nan 8.230 nan 0.000 0.432 388 A N 0.281 122.768 122.820 -0.556 0.000 1.858 388 A HA -0.271 4.049 4.320 0.000 0.000 0.216 388 A C 2.390 179.688 177.584 -0.478 0.000 1.190 388 A CA 2.083 53.638 52.037 -0.803 0.000 0.617 388 A CB -0.538 17.659 19.000 -1.337 0.000 0.827 388 A HN 0.341 nan 8.150 nan 0.000 0.443 389 K N -0.360 119.775 120.400 -0.443 0.000 2.044 389 K HA -0.241 4.079 4.320 0.000 0.000 0.210 389 K C 1.608 178.082 176.600 -0.209 0.000 1.049 389 K CA 1.951 58.054 56.287 -0.306 0.000 0.927 389 K CB -0.246 32.077 32.500 -0.295 0.000 0.713 389 K HN 0.420 nan 8.250 nan 0.000 0.443 390 N N 0.094 118.687 118.700 -0.178 0.000 2.364 390 N HA -0.103 4.637 4.740 0.000 0.000 0.183 390 N C 1.088 176.572 175.510 -0.044 0.000 1.022 390 N CA 1.191 54.187 53.050 -0.091 0.000 0.883 390 N CB -0.081 38.371 38.487 -0.057 0.000 0.965 390 N HN 0.341 nan 8.380 nan 0.000 0.438 391 A N 0.157 122.929 122.820 -0.081 0.000 2.275 391 A HA 0.130 4.450 4.320 0.000 0.000 0.212 391 A C 0.340 177.880 177.584 -0.074 0.000 1.201 391 A CA -0.103 51.910 52.037 -0.040 0.000 0.843 391 A CB 0.008 18.879 19.000 -0.215 0.000 0.873 391 A HN 0.245 nan 8.150 nan 0.000 0.492 392 N N -0.771 117.860 118.700 -0.115 0.000 2.882 392 N HA -0.112 4.628 4.740 0.000 0.000 0.249 392 N C -0.253 175.158 175.510 -0.166 0.000 1.079 392 N CA 1.112 54.091 53.050 -0.118 0.000 0.800 392 N CB -1.627 36.820 38.487 -0.067 0.000 1.124 392 N HN 0.488 nan 8.380 nan 0.000 0.557 393 M N 0.416 119.881 119.600 -0.224 0.000 2.243 393 M HA 0.167 4.648 4.480 0.000 0.000 0.341 393 M C 1.094 177.239 176.300 -0.258 0.000 1.130 393 M CA 0.604 55.752 55.300 -0.252 0.000 1.162 393 M CB 0.379 32.812 32.600 -0.279 0.000 1.497 393 M HN -0.085 nan 8.290 nan 0.000 0.456 394 D N 0.612 120.845 120.400 -0.279 0.000 2.392 394 D HA 0.220 4.860 4.640 0.000 0.000 0.206 394 D C 0.015 176.146 176.300 -0.280 0.000 1.046 394 D CA 0.474 54.304 54.000 -0.283 0.000 0.865 394 D CB 1.223 41.824 40.800 -0.332 0.000 0.969 394 D HN 0.342 nan 8.370 nan 0.000 0.509 395 V N 0.281 120.023 119.914 -0.287 0.000 3.087 395 V HA 0.484 4.605 4.120 0.000 0.000 0.306 395 V C -2.060 173.930 176.094 -0.174 0.000 1.187 395 V CA -0.888 61.267 62.300 -0.241 0.000 0.999 395 V CB 3.103 34.756 31.823 -0.283 0.000 1.049 395 V HN -0.138 nan 8.190 nan 0.000 0.431 396 F N 4.190 123.942 119.950 -0.329 0.000 2.499 396 F HA 0.584 5.111 4.527 0.000 0.000 0.333 396 F C -0.036 175.703 175.800 -0.101 0.000 1.138 396 F CA -0.672 57.150 58.000 -0.296 0.000 0.945 396 F CB 1.607 40.418 39.000 -0.316 0.000 1.181 396 F HN 0.575 nan 8.300 nan 0.000 0.435 397 N N 4.077 122.473 118.700 -0.506 0.000 2.438 397 N HA 0.759 5.500 4.740 0.000 0.000 0.282 397 N C -1.008 174.385 175.510 -0.195 0.000 1.037 397 N CA -0.551 52.326 53.050 -0.288 0.000 0.942 397 N CB 1.577 39.770 38.487 -0.490 0.000 1.136 397 N HN 0.608 nan 8.380 nan 0.000 0.481 398 A N 1.634 124.457 122.820 0.006 0.000 2.479 398 A HA 0.558 4.878 4.320 0.000 0.000 0.296 398 A C -0.026 177.514 177.584 -0.072 0.000 1.121 398 A CA -0.646 51.348 52.037 -0.072 0.000 0.743 398 A CB 1.027 19.840 19.000 -0.311 0.000 1.323 398 A HN 0.705 nan 8.150 nan 0.000 0.415 399 L N 0.618 121.790 121.223 -0.085 0.000 2.731 399 L HA 0.125 4.465 4.340 0.000 0.000 0.240 399 L C 1.645 178.431 176.870 -0.140 0.000 1.120 399 L CA 1.104 55.876 54.840 -0.114 0.000 0.913 399 L CB 0.373 42.408 42.059 -0.039 0.000 1.213 399 L HN 1.334 nan 8.230 nan 0.000 0.515 400 T N -4.384 110.071 114.554 -0.166 0.000 8.466 400 T HA -0.274 4.076 4.350 0.000 0.000 0.319 400 T C 0.734 175.378 174.700 -0.092 0.000 2.022 400 T CA 1.082 63.093 62.100 -0.148 0.000 3.147 400 T CB -2.208 66.590 68.868 -0.117 0.000 2.153 400 T HN 0.451 nan 8.240 nan 0.000 1.109 401 S N 1.490 117.146 115.700 -0.073 0.000 2.632 401 S HA 0.535 5.005 4.470 0.000 0.000 0.254 401 S C 0.867 175.411 174.600 -0.093 0.000 1.291 401 S CA 0.403 58.544 58.200 -0.098 0.000 0.974 401 S CB 0.319 63.456 63.200 -0.105 0.000 1.016 401 S HN 1.155 nan 8.310 nan 0.000 0.579 402 Q N -0.363 119.275 119.800 -0.269 0.000 1.473 402 Q HA -0.222 4.118 4.340 0.000 0.000 0.398 402 Q C -0.120 175.991 176.000 0.184 0.000 0.949 402 Q CA 1.626 57.221 55.803 -0.346 0.000 0.671 402 Q CB -1.138 27.510 28.738 -0.150 0.000 4.486 402 Q HN 0.854 nan 8.270 nan 0.000 0.628 403 D N -0.149 120.538 120.400 0.477 0.000 2.328 403 D HA 0.110 4.750 4.640 0.000 0.000 0.221 403 D C 0.750 177.218 176.300 0.280 0.000 1.072 403 D CA 0.227 54.498 54.000 0.452 0.000 0.850 403 D CB -0.358 40.802 40.800 0.600 0.000 0.922 403 D HN 0.305 nan 8.370 nan 0.000 0.516 404 N N 0.182 118.978 118.700 0.161 0.000 2.094 404 N HA -0.173 4.567 4.740 0.000 0.000 0.191 404 N C 1.738 176.792 175.510 -0.760 0.000 1.023 404 N CA 1.184 54.016 53.050 -0.363 0.000 0.857 404 N CB -0.041 38.254 38.487 -0.319 0.000 1.013 404 N HN -0.027 nan 8.380 nan 0.000 0.426 405 T N 0.910 115.261 114.554 -0.337 0.000 2.969 405 T HA -0.045 4.305 4.350 0.000 0.000 0.271 405 T C 1.645 176.215 174.700 -0.217 0.000 1.127 405 T CA 0.554 62.491 62.100 -0.271 0.000 1.102 405 T CB -0.177 68.621 68.868 -0.117 0.000 0.855 405 T HN 0.178 nan 8.240 nan 0.000 0.536 406 L N -0.047 121.079 121.223 -0.162 0.000 2.156 406 L HA 0.048 4.388 4.340 0.000 0.000 0.208 406 L C 1.935 178.808 176.870 0.005 0.000 1.095 406 L CA 1.294 56.124 54.840 -0.016 0.000 0.770 406 L CB -0.277 41.855 42.059 0.122 0.000 0.914 406 L HN 0.502 nan 8.230 nan 0.000 0.439 407 F N -3.818 116.113 119.950 -0.032 0.000 2.752 407 F HA 0.258 4.785 4.527 0.000 0.000 0.310 407 F C 1.739 177.523 175.800 -0.027 0.000 1.097 407 F CA -0.314 57.664 58.000 -0.035 0.000 1.238 407 F CB -0.735 38.226 39.000 -0.065 0.000 1.061 407 F HN -0.237 nan 8.300 nan 0.000 0.591 408 L N 1.118 122.010 121.223 -0.552 0.000 1.997 408 L HA -0.234 4.106 4.340 0.000 0.000 0.216 408 L C 2.136 179.061 176.870 0.093 0.000 1.074 408 L CA 1.960 56.602 54.840 -0.330 0.000 0.763 408 L CB -0.686 41.103 42.059 -0.450 0.000 0.890 408 L HN 0.180 nan 8.230 nan 0.000 0.434 409 D N -0.204 120.213 120.400 0.027 0.000 2.097 409 D HA -0.169 4.471 4.640 0.000 0.000 0.197 409 D C 1.777 178.141 176.300 0.107 0.000 0.984 409 D CA 1.463 55.506 54.000 0.072 0.000 0.826 409 D CB -0.258 40.558 40.800 0.027 0.000 0.973 409 D HN 0.338 nan 8.370 nan 0.000 0.460 410 D N 0.186 120.650 120.400 0.107 0.000 2.178 410 D HA -0.058 4.582 4.640 0.000 0.000 0.201 410 D C 1.513 177.899 176.300 0.144 0.000 0.980 410 D CA 0.472 54.532 54.000 0.100 0.000 0.842 410 D CB 0.014 40.863 40.800 0.082 0.000 0.948 410 D HN 0.158 nan 8.370 nan 0.000 0.472 411 L N -0.081 121.308 121.223 0.277 0.000 2.653 411 L HA 0.174 4.514 4.340 0.000 0.000 0.232 411 L C 0.093 177.113 176.870 0.251 0.000 1.169 411 L CA 0.064 55.113 54.840 0.348 0.000 0.951 411 L CB -0.199 42.211 42.059 0.584 0.000 1.181 411 L HN 0.016 nan 8.230 nan 0.000 0.460 412 K N -0.585 119.919 120.400 0.175 0.000 3.117 412 K HA -0.206 4.115 4.320 0.000 0.000 0.269 412 K C -0.439 176.168 176.600 0.012 0.000 1.098 412 K CA 0.389 56.711 56.287 0.059 0.000 0.785 412 K CB -1.766 30.723 32.500 -0.018 0.000 1.242 412 K HN 0.064 nan 8.250 nan 0.000 0.491 413 F N 1.380 121.363 119.950 0.055 0.000 2.434 413 F HA 0.249 4.777 4.527 0.000 0.000 0.358 413 F C 1.643 177.455 175.800 0.019 0.000 1.136 413 F CA 0.128 58.155 58.000 0.044 0.000 1.157 413 F CB 0.849 39.868 39.000 0.031 0.000 1.167 413 F HN 0.119 nan 8.300 nan 0.000 0.539 414 G N 4.495 113.382 108.800 0.144 0.000 2.527 414 G HA2 0.384 4.344 3.960 0.000 0.000 0.248 414 G HA3 0.384 4.344 3.960 0.000 0.000 0.248 414 G C -2.691 172.270 174.900 0.103 0.000 1.231 414 G CA -1.361 43.808 45.100 0.114 0.000 0.838 414 G HN 0.286 nan 8.290 nan 0.000 0.570 415 P HA 0.239 nan 4.420 nan 0.000 0.267 415 P C 0.362 177.694 177.300 0.054 0.000 1.200 415 P CA 0.163 63.278 63.100 0.026 0.000 0.772 415 P CB 0.977 32.692 31.700 0.025 0.000 0.855 416 G N 0.942 109.732 108.800 -0.016 0.000 2.482 416 G HA2 0.312 4.273 3.960 0.000 0.000 0.317 416 G HA3 0.312 4.273 3.960 0.000 0.000 0.317 416 G C 0.452 175.354 174.900 0.003 0.000 1.241 416 G CA -0.538 44.601 45.100 0.065 0.000 0.967 416 G HN 0.477 nan 8.290 nan 0.000 0.482 417 D N 1.064 121.513 120.400 0.083 0.000 2.219 417 D HA -0.015 4.625 4.640 0.000 0.000 0.205 417 D C 1.294 177.631 176.300 0.061 0.000 0.970 417 D CA 0.557 54.598 54.000 0.067 0.000 0.851 417 D CB -0.429 40.432 40.800 0.102 0.000 0.943 417 D HN 0.493 nan 8.370 nan 0.000 0.488 418 G N -0.425 108.442 108.800 0.112 0.000 2.491 418 G HA2 0.369 4.329 3.960 0.000 0.000 0.242 418 G HA3 0.369 4.329 3.960 0.000 0.000 0.242 418 G C -0.994 173.990 174.900 0.139 0.000 1.266 418 G CA -0.403 44.850 45.100 0.255 0.000 0.844 418 G HN 0.088 nan 8.290 nan 0.000 0.571 419 F N 0.262 120.396 119.950 0.307 0.000 2.546 419 F HA 0.506 5.033 4.527 0.000 0.000 0.320 419 F C 0.011 175.891 175.800 0.133 0.000 1.076 419 F CA -0.974 57.124 58.000 0.164 0.000 0.928 419 F CB 2.376 41.440 39.000 0.107 0.000 1.189 419 F HN 0.133 nan 8.300 nan 0.000 0.465 420 L N 3.168 124.464 121.223 0.120 0.000 2.349 420 L HA 0.496 4.836 4.340 0.000 0.000 0.278 420 L C -1.365 175.401 176.870 -0.174 0.000 0.996 420 L CA -0.391 54.405 54.840 -0.074 0.000 0.825 420 L CB 1.553 43.410 42.059 -0.336 0.000 1.243 420 L HN 0.739 nan 8.230 nan 0.000 0.412 421 N N 4.084 122.629 118.700 -0.257 0.000 2.399 421 N HA 0.502 5.242 4.740 0.000 0.000 0.295 421 N C -1.337 173.657 175.510 -0.860 0.000 1.048 421 N CA -0.394 52.402 53.050 -0.425 0.000 0.886 421 N CB 1.566 39.845 38.487 -0.346 0.000 1.185 421 N HN 0.283 nan 8.380 nan 0.000 0.487 422 F N 2.131 121.686 119.950 -0.659 0.000 2.420 422 F HA 0.420 4.947 4.527 0.000 0.000 0.342 422 F C -0.505 174.795 175.800 -0.834 0.000 1.113 422 F CA -0.424 57.227 58.000 -0.582 0.000 1.059 422 F CB 0.720 39.551 39.000 -0.282 0.000 1.128 422 F HN 0.352 nan 8.300 nan 0.000 0.475 423 Y N 3.261 123.406 120.300 -0.258 0.000 2.406 423 Y HA 0.595 5.146 4.550 0.000 0.000 0.340 423 Y C -0.780 174.872 175.900 -0.413 0.000 0.975 423 Y CA -1.108 56.676 58.100 -0.527 0.000 1.056 423 Y CB 1.595 39.322 38.460 -1.222 0.000 1.210 423 Y HN 0.292 nan 8.280 nan 0.000 0.448 424 L N 4.066 125.313 121.223 0.040 0.000 2.296 424 L HA 0.414 4.754 4.340 0.000 0.000 0.286 424 L C -0.850 176.253 176.870 0.388 0.000 1.023 424 L CA -0.627 54.331 54.840 0.197 0.000 0.812 424 L CB 1.086 43.246 42.059 0.167 0.000 1.223 424 L HN 0.530 nan 8.230 nan 0.000 0.421 425 F N 4.035 124.227 119.950 0.404 0.000 2.404 425 F HA 0.259 4.786 4.527 0.000 0.000 0.345 425 F C 1.140 177.144 175.800 0.340 0.000 1.110 425 F CA -0.377 57.882 58.000 0.433 0.000 1.130 425 F CB 0.547 39.826 39.000 0.465 0.000 1.129 425 F HN 0.708 nan 8.300 nan 0.000 0.500 426 N N 4.716 123.128 118.700 -0.480 0.000 2.740 426 N HA -0.299 4.441 4.740 0.000 0.000 0.248 426 N C -1.739 173.867 175.510 0.160 0.000 1.062 426 N CA 0.560 53.427 53.050 -0.305 0.000 0.704 426 N CB -0.959 37.283 38.487 -0.409 0.000 0.968 426 N HN 0.715 nan 8.380 nan 0.000 0.547 427 Y N -0.073 120.244 120.300 0.027 0.000 2.282 427 Y HA 0.207 4.757 4.550 0.000 0.000 0.317 427 Y C -0.833 175.087 175.900 0.034 0.000 1.236 427 Y CA -0.996 57.149 58.100 0.075 0.000 1.134 427 Y CB 0.749 39.282 38.460 0.121 0.000 1.267 427 Y HN 0.116 nan 8.280 nan 0.000 0.410 428 R N 3.828 124.291 120.500 -0.062 0.000 2.410 428 R HA 0.954 5.294 4.340 0.000 0.000 0.288 428 R C -1.090 175.263 176.300 0.088 0.000 1.051 428 R CA -0.646 55.455 56.100 0.001 0.000 1.021 428 R CB 1.701 31.955 30.300 -0.076 0.000 1.032 428 R HN 0.571 nan 8.270 nan 0.000 0.481 429 A N 2.106 124.993 122.820 0.113 0.000 2.604 429 A HA 0.374 4.694 4.320 0.000 0.000 0.295 429 A C -1.037 176.583 177.584 0.058 0.000 1.067 429 A CA -1.120 50.994 52.037 0.128 0.000 0.683 429 A CB 1.383 20.496 19.000 0.188 0.000 1.281 429 A HN 0.716 nan 8.150 nan 0.000 0.407 430 K N 0.796 121.222 120.400 0.045 0.000 2.336 430 K HA 0.295 4.615 4.320 0.000 0.000 0.262 430 K C -2.408 174.201 176.600 0.015 0.000 0.992 430 K CA -1.006 55.294 56.287 0.023 0.000 0.927 430 K CB 0.060 32.572 32.500 0.019 0.000 0.956 430 K HN 0.367 nan 8.250 nan 0.000 0.495 431 P HA 0.095 nan 4.420 nan 0.000 0.270 431 P C -0.641 176.656 177.300 -0.005 0.000 1.242 431 P CA 0.259 63.361 63.100 0.002 0.000 0.768 431 P CB 0.199 31.903 31.700 0.007 0.000 0.820 432 I N 2.542 123.101 120.570 -0.019 0.000 2.396 432 I HA 0.165 4.335 4.170 0.000 0.000 0.292 432 I C 1.119 177.215 176.117 -0.034 0.000 0.999 432 I CA -0.581 60.700 61.300 -0.030 0.000 1.310 432 I CB 0.893 38.854 38.000 -0.065 0.000 1.404 432 I HN 0.296 nan 8.210 nan 0.000 0.496 433 T N 1.915 116.457 114.554 -0.019 0.000 2.946 433 T HA 0.095 4.445 4.350 0.000 0.000 0.311 433 T C 1.096 175.777 174.700 -0.031 0.000 1.063 433 T CA -0.223 61.868 62.100 -0.015 0.000 1.139 433 T CB 1.156 70.023 68.868 -0.002 0.000 0.994 433 T HN 0.872 nan 8.240 nan 0.000 0.547 434 G N -0.036 108.755 108.800 -0.014 0.000 2.762 434 G HA2 0.468 4.428 3.960 0.000 0.000 0.209 434 G HA3 0.468 4.428 3.960 0.000 0.000 0.209 434 G C 1.085 175.979 174.900 -0.009 0.000 1.134 434 G CA 0.034 45.129 45.100 -0.008 0.000 0.781 434 G HN 1.767 nan 8.290 nan 0.000 0.528 435 G N -0.751 108.046 108.800 -0.005 0.000 2.184 435 G HA2 -0.180 3.781 3.960 0.000 0.000 0.206 435 G HA3 -0.180 3.781 3.960 0.000 0.000 0.206 435 G C 0.107 175.001 174.900 -0.009 0.000 0.995 435 G CA 0.023 45.115 45.100 -0.013 0.000 0.651 435 G HN 0.486 nan 8.290 nan 0.000 0.511 436 L N 0.829 122.060 121.223 0.013 0.000 2.346 436 L HA 0.513 4.853 4.340 0.000 0.000 0.276 436 L C 0.520 177.406 176.870 0.026 0.000 1.006 436 L CA -1.069 53.788 54.840 0.029 0.000 0.817 436 L CB 1.532 43.635 42.059 0.074 0.000 1.272 436 L HN 0.119 nan 8.230 nan 0.000 0.421 437 N N 3.002 121.716 118.700 0.023 0.000 2.285 437 N HA 0.154 4.894 4.740 0.000 0.000 0.262 437 N C -1.482 174.045 175.510 0.028 0.000 1.299 437 N CA -0.934 52.127 53.050 0.017 0.000 0.930 437 N CB 0.389 38.883 38.487 0.012 0.000 1.157 437 N HN 0.467 nan 8.380 nan 0.000 0.532 438 P HA -0.185 nan 4.420 nan 0.000 0.216 438 P C -0.218 177.102 177.300 0.033 0.000 1.150 438 P CA 1.586 64.700 63.100 0.022 0.000 0.843 438 P CB -0.054 31.654 31.700 0.014 0.000 0.787 439 D N -1.473 118.950 120.400 0.038 0.000 2.722 439 D HA 0.026 4.666 4.640 0.000 0.000 0.239 439 D C 0.138 176.482 176.300 0.074 0.000 1.249 439 D CA -0.747 53.282 54.000 0.048 0.000 0.830 439 D CB -0.786 40.036 40.800 0.037 0.000 1.025 439 D HN -0.076 nan 8.370 nan 0.000 0.486 440 N N 0.019 118.777 118.700 0.097 0.000 2.857 440 N HA -0.215 4.525 4.740 0.000 0.000 0.242 440 N C 0.239 175.799 175.510 0.084 0.000 0.983 440 N CA 1.362 54.499 53.050 0.145 0.000 0.934 440 N CB -1.630 37.000 38.487 0.238 0.000 1.115 440 N HN 0.646 nan 8.380 nan 0.000 0.593 441 S N 0.347 116.079 115.700 0.053 0.000 2.596 441 S HA 0.264 4.735 4.470 0.000 0.000 0.260 441 S C 0.360 174.966 174.600 0.010 0.000 1.336 441 S CA -0.529 57.687 58.200 0.027 0.000 0.993 441 S CB 0.882 64.095 63.200 0.022 0.000 0.923 441 S HN 0.169 nan 8.310 nan 0.000 0.567 442 N N 1.960 120.655 118.700 -0.008 0.000 2.431 442 N HA 0.166 4.906 4.740 0.000 0.000 0.265 442 N C -0.957 174.542 175.510 -0.019 0.000 1.184 442 N CA -0.034 53.000 53.050 -0.028 0.000 0.943 442 N CB 0.418 38.876 38.487 -0.049 0.000 1.080 442 N HN 0.681 nan 8.380 nan 0.000 0.477 443 D N 3.083 123.472 120.400 -0.018 0.000 2.517 443 D HA 0.008 4.648 4.640 0.000 0.000 0.220 443 D C 1.477 177.771 176.300 -0.008 0.000 1.158 443 D CA -0.435 53.558 54.000 -0.012 0.000 0.992 443 D CB -0.015 40.778 40.800 -0.011 0.000 1.058 443 D HN 0.446 nan 8.370 nan 0.000 0.516 444 I N -0.059 120.508 120.570 -0.006 0.000 3.291 444 I HA -0.065 4.105 4.170 0.000 0.000 0.279 444 I C 0.656 176.791 176.117 0.030 0.000 1.294 444 I CA 0.598 61.902 61.300 0.007 0.000 1.428 444 I CB -0.368 37.634 38.000 0.002 0.000 1.070 444 I HN 0.030 nan 8.210 nan 0.000 0.478 445 K N 1.956 122.363 120.400 0.012 0.000 2.054 445 K HA 0.152 4.472 4.320 0.000 0.000 0.207 445 K C 2.101 178.693 176.600 -0.014 0.000 1.031 445 K CA 0.695 56.987 56.287 0.008 0.000 0.952 445 K CB -0.518 31.963 32.500 -0.032 0.000 0.775 445 K HN 0.080 nan 8.250 nan 0.000 0.447 446 R N 0.996 121.441 120.500 -0.092 0.000 2.280 446 R HA 0.142 4.482 4.340 0.000 0.000 0.207 446 R C 0.321 176.626 176.300 0.009 0.000 1.043 446 R CA 0.225 56.213 56.100 -0.186 0.000 1.006 446 R CB -0.258 29.934 30.300 -0.180 0.000 0.885 446 R HN 0.180 nan 8.270 nan 0.000 0.467 447 R N -0.440 120.104 120.500 0.074 0.000 3.750 447 R HA -0.261 4.079 4.340 0.000 0.000 0.495 447 R C 0.095 176.453 176.300 0.097 0.000 0.241 447 R CA 1.595 57.767 56.100 0.121 0.000 1.551 447 R CB -1.285 29.155 30.300 0.235 0.000 0.956 447 R HN 0.269 nan 8.270 nan 0.000 0.584 448 S N -0.632 115.156 115.700 0.147 0.000 2.546 448 S HA 0.410 4.880 4.470 0.000 0.000 0.274 448 S C -0.599 174.105 174.600 0.174 0.000 1.121 448 S CA -0.834 57.417 58.200 0.085 0.000 0.887 448 S CB 1.578 64.768 63.200 -0.017 0.000 1.094 448 S HN 0.469 nan 8.310 nan 0.000 0.474 449 N N 1.817 120.585 118.700 0.112 0.000 2.268 449 N HA 0.152 4.892 4.740 0.000 0.000 0.204 449 N C -0.394 175.115 175.510 -0.002 0.000 1.124 449 N CA 0.202 53.362 53.050 0.183 0.000 0.838 449 N CB 0.534 39.095 38.487 0.123 0.000 0.994 449 N HN 0.377 nan 8.380 nan 0.000 0.489 450 V N 0.303 120.092 119.914 -0.210 0.000 2.432 450 V HA 0.408 4.528 4.120 0.000 0.000 0.271 450 V C 1.363 177.121 176.094 -0.559 0.000 1.046 450 V CA -0.187 61.872 62.300 -0.401 0.000 0.945 450 V CB 1.186 32.660 31.823 -0.581 0.000 0.992 450 V HN 0.230 nan 8.190 nan 0.000 0.471 451 G N 3.498 112.050 108.800 -0.414 0.000 2.759 451 G HA2 0.187 4.147 3.960 0.000 0.000 0.208 451 G HA3 0.187 4.147 3.960 0.000 0.000 0.208 451 G C 0.416 175.360 174.900 0.072 0.000 1.076 451 G CA 0.301 45.156 45.100 -0.409 0.000 0.789 451 G HN 0.678 nan 8.290 nan 0.000 0.546 452 V N 0.653 120.626 119.914 0.098 0.000 2.637 452 V HA 0.585 4.705 4.120 0.000 0.000 0.296 452 V C -0.165 176.056 176.094 0.212 0.000 1.046 452 V CA -0.966 61.521 62.300 0.312 0.000 1.066 452 V CB 1.353 33.317 31.823 0.234 0.000 0.968 452 V HN -0.073 nan 8.190 nan 0.000 0.483 453 V N 5.922 125.933 119.914 0.161 0.000 2.376 453 V HA 0.422 4.542 4.120 0.000 0.000 0.287 453 V C 0.174 176.482 176.094 0.355 0.000 1.015 453 V CA -0.494 61.878 62.300 0.120 0.000 0.834 453 V CB 1.303 33.024 31.823 -0.169 0.000 1.001 453 V HN 0.843 nan 8.190 nan 0.000 0.428 454 M N 4.364 124.187 119.600 0.373 0.000 2.288 454 M HA 0.509 4.989 4.480 0.000 0.000 0.334 454 M C 0.051 176.531 176.300 0.299 0.000 1.150 454 M CA -0.235 55.253 55.300 0.312 0.000 1.118 454 M CB 1.530 34.263 32.600 0.222 0.000 1.501 454 M HN 0.426 nan 8.290 nan 0.000 0.462 455 L N 0.000 121.344 121.223 0.202 0.000 2.949 455 L HA 0.000 4.340 4.340 0.000 0.000 0.249 455 L CA 0.000 54.954 54.840 0.190 0.000 0.813 455 L CB 0.000 42.162 42.059 0.172 0.000 0.961 455 L HN 0.000 nan 8.230 nan 0.000 0.502