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 1z69_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKFGIEFVPS DPALKIAYYA KLSEQQGFDH VWITDHYNNR DVYSTLTVLA DATA SEQUENCE LNTNSIKIGP GVTNSYTRNP AITASSIASI AEISGGRAVL GLGPGDKATF DATA SEQUENCE DAMGIAWKKP LATTKEAIQA IRDFISGKKV SMDGEMIKFA GAKLAFKAGN DATA SEQUENCE IPIYMGAQGP KMLELAGEIA DGVLINASHP KDFEVAVEQI KKGAEKAGRD DATA SEQUENCE PSEVDVTAYA CFSIDKDPVK AVNAAKVVVA FIVAGSPDLV LERHGIPVEA DATA SEQUENCE KSQIGAAIAK GDFGALMGGL VTPQMIEAFS ICGTPDDCMK RIKDLEAIGV DATA SEQUENCE TQIVAGSPIG PAKEKAIKLI GKEIIAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.210 176.300 -0.149 0.000 1.140 1 M CA 0.000 55.223 55.300 -0.129 0.000 0.988 1 M CB 0.000 32.482 32.600 -0.197 0.000 1.302 2 K N 3.081 123.359 120.400 -0.203 0.000 2.098 2 K HA 0.739 5.060 4.320 0.001 0.000 0.261 2 K C -1.308 175.091 176.600 -0.334 0.000 0.987 2 K CA -0.354 55.895 56.287 -0.062 0.000 0.916 2 K CB 1.146 33.695 32.500 0.082 0.000 1.039 2 K HN 0.556 nan 8.250 nan 0.000 0.455 3 F N -0.274 119.697 119.950 0.035 0.000 2.540 3 F HA 0.454 4.983 4.527 0.002 0.000 0.317 3 F C 0.618 176.549 175.800 0.219 0.000 1.104 3 F CA -0.542 57.453 58.000 -0.009 0.000 0.913 3 F CB 2.315 41.108 39.000 -0.344 0.000 1.170 3 F HN 0.603 nan 8.300 nan 0.000 0.450 4 G N 2.071 111.124 108.800 0.421 0.000 2.730 4 G HA2 0.798 4.758 3.960 0.001 0.000 0.289 4 G HA3 0.798 4.758 3.960 0.001 0.000 0.289 4 G C -2.026 173.063 174.900 0.316 0.000 1.341 4 G CA -0.883 44.483 45.100 0.444 0.000 0.932 4 G HN 0.717 nan 8.290 nan 0.000 0.481 5 I N -0.864 119.726 120.570 0.034 0.000 2.827 5 I HA 0.533 4.703 4.170 0.001 0.000 0.298 5 I C -1.168 174.676 176.117 -0.454 0.000 1.235 5 I CA -0.839 60.248 61.300 -0.355 0.000 1.021 5 I CB 2.475 40.008 38.000 -0.779 0.000 1.259 5 I HN 0.587 nan 8.210 nan 0.000 0.427 6 E N 6.277 126.094 120.200 -0.638 0.000 2.183 6 E HA 0.469 4.819 4.350 0.001 0.000 0.271 6 E C -2.066 174.089 176.600 -0.741 0.000 0.919 6 E CA -0.487 55.615 56.400 -0.497 0.000 0.781 6 E CB 1.531 31.007 29.700 -0.374 0.000 1.140 6 E HN 0.491 nan 8.360 nan 0.000 0.402 7 F N 2.085 122.059 119.950 0.040 0.000 2.551 7 F HA 0.376 4.903 4.527 0.000 0.000 0.316 7 F C -0.364 175.476 175.800 0.067 0.000 1.089 7 F CA -1.116 56.905 58.000 0.035 0.000 0.915 7 F CB 2.090 41.120 39.000 0.051 0.000 1.186 7 F HN 0.142 nan 8.300 nan 0.000 0.456 8 V N 3.353 123.413 119.914 0.243 0.000 2.394 8 V HA 0.263 4.383 4.120 0.001 0.000 0.282 8 V C -2.065 174.109 176.094 0.134 0.000 1.031 8 V CA -1.802 60.592 62.300 0.158 0.000 0.881 8 V CB 1.572 33.448 31.823 0.089 0.000 0.982 8 V HN 0.516 nan 8.190 nan 0.000 0.451 9 P HA 0.012 nan 4.420 nan 0.000 0.277 9 P C 0.907 178.227 177.300 0.034 0.000 1.617 9 P CA 0.394 63.533 63.100 0.066 0.000 0.829 9 P CB -0.280 31.451 31.700 0.051 0.000 1.774 10 S N -3.394 112.326 115.700 0.033 0.000 2.575 10 S HA 0.118 4.589 4.470 0.001 0.000 0.215 10 S C 0.597 175.203 174.600 0.010 0.000 0.966 10 S CA -0.164 58.037 58.200 0.002 0.000 0.911 10 S CB -0.101 63.087 63.200 -0.019 0.000 0.780 10 S HN 0.024 nan 8.310 nan 0.000 0.514 11 D N 2.248 122.665 120.400 0.028 0.000 2.299 11 D HA 0.547 5.188 4.640 0.001 0.000 0.243 11 D C -2.889 173.409 176.300 -0.004 0.000 0.982 11 D CA -1.913 52.097 54.000 0.018 0.000 0.924 11 D CB 1.366 42.194 40.800 0.046 0.000 1.238 11 D HN 0.001 nan 8.370 nan 0.000 0.484 12 P HA 0.123 nan 4.420 nan 0.000 0.269 12 P C 0.037 177.309 177.300 -0.047 0.000 1.215 12 P CA -0.129 62.951 63.100 -0.033 0.000 0.780 12 P CB 0.662 32.336 31.700 -0.044 0.000 0.898 13 A N 2.392 125.190 122.820 -0.036 0.000 1.940 13 A HA -0.189 4.131 4.320 0.001 0.000 0.219 13 A C 1.883 179.421 177.584 -0.076 0.000 1.176 13 A CA 1.499 53.510 52.037 -0.044 0.000 0.631 13 A CB -1.505 17.482 19.000 -0.022 0.000 0.814 13 A HN 0.557 nan 8.150 nan 0.000 0.446 14 L N -0.030 121.149 121.223 -0.074 0.000 2.079 14 L HA -0.154 4.186 4.340 0.001 0.000 0.210 14 L C 2.253 179.041 176.870 -0.137 0.000 1.081 14 L CA 2.589 57.376 54.840 -0.088 0.000 0.752 14 L CB -0.566 41.448 42.059 -0.075 0.000 0.896 14 L HN 0.485 nan 8.230 nan 0.000 0.433 15 K N -0.657 119.641 120.400 -0.171 0.000 2.103 15 K HA -0.111 4.210 4.320 0.001 0.000 0.204 15 K C 2.119 178.444 176.600 -0.459 0.000 1.052 15 K CA 1.482 57.596 56.287 -0.289 0.000 0.945 15 K CB -0.155 32.198 32.500 -0.245 0.000 0.722 15 K HN 0.396 nan 8.250 nan 0.000 0.443 16 I N 1.015 121.395 120.570 -0.317 0.000 2.315 16 I HA -0.228 3.943 4.170 0.001 0.000 0.248 16 I C 2.389 178.280 176.117 -0.377 0.000 1.117 16 I CA 0.958 62.032 61.300 -0.378 0.000 1.404 16 I CB -0.299 37.577 38.000 -0.206 0.000 1.071 16 I HN 0.229 nan 8.210 nan 0.000 0.419 17 A N 0.366 123.053 122.820 -0.221 0.000 1.948 17 A HA -0.307 4.013 4.320 0.001 0.000 0.220 17 A C 2.291 179.788 177.584 -0.144 0.000 1.177 17 A CA 1.804 53.752 52.037 -0.147 0.000 0.636 17 A CB -1.021 17.930 19.000 -0.081 0.000 0.815 17 A HN 0.541 nan 8.150 nan 0.000 0.449 18 Y N -0.696 119.429 120.300 -0.292 0.000 2.200 18 Y HA -0.222 4.328 4.550 -0.000 0.000 0.290 18 Y C 2.106 177.890 175.900 -0.194 0.000 1.137 18 Y CA 1.591 59.540 58.100 -0.251 0.000 1.163 18 Y CB -0.596 37.681 38.460 -0.305 0.000 0.988 18 Y HN 0.384 nan 8.280 nan 0.000 0.518 19 Y N -0.175 119.826 120.300 -0.499 0.000 2.224 19 Y HA -0.143 4.408 4.550 0.000 0.000 0.289 19 Y C 2.721 178.328 175.900 -0.488 0.000 1.146 19 Y CA 0.870 58.603 58.100 -0.611 0.000 1.182 19 Y CB -1.450 36.477 38.460 -0.888 0.000 0.983 19 Y HN 0.226 nan 8.280 nan 0.000 0.524 20 A N -0.170 122.472 122.820 -0.297 0.000 1.930 20 A HA -0.189 4.131 4.320 0.001 0.000 0.217 20 A C 2.230 179.745 177.584 -0.115 0.000 1.175 20 A CA 1.869 53.844 52.037 -0.104 0.000 0.627 20 A CB -0.499 18.456 19.000 -0.076 0.000 0.815 20 A HN 0.294 nan 8.150 nan 0.000 0.443 21 K N -0.343 119.958 120.400 -0.165 0.000 2.025 21 K HA -0.074 4.246 4.320 0.001 0.000 0.207 21 K C 1.738 178.246 176.600 -0.153 0.000 1.049 21 K CA 1.360 57.571 56.287 -0.126 0.000 0.933 21 K CB -0.604 31.842 32.500 -0.090 0.000 0.714 21 K HN 0.276 nan 8.250 nan 0.000 0.438 22 L N 0.736 121.778 121.223 -0.302 0.000 2.012 22 L HA -0.167 4.174 4.340 0.001 0.000 0.210 22 L C 1.932 178.743 176.870 -0.099 0.000 1.073 22 L CA 1.968 56.657 54.840 -0.251 0.000 0.748 22 L CB -1.007 40.807 42.059 -0.407 0.000 0.891 22 L HN 0.210 nan 8.230 nan 0.000 0.431 23 S N -0.694 114.932 115.700 -0.124 0.000 2.370 23 S HA -0.272 4.198 4.470 0.001 0.000 0.226 23 S C 1.871 176.529 174.600 0.097 0.000 1.033 23 S CA 1.526 59.654 58.200 -0.120 0.000 1.011 23 S CB -0.389 62.588 63.200 -0.372 0.000 0.852 23 S HN 0.614 nan 8.310 nan 0.000 0.457 24 E N 1.038 121.252 120.200 0.023 0.000 2.085 24 E HA -0.237 4.114 4.350 0.001 0.000 0.194 24 E C 2.088 178.719 176.600 0.051 0.000 0.994 24 E CA 1.227 57.651 56.400 0.041 0.000 0.801 24 E CB -0.112 29.586 29.700 -0.003 0.000 0.743 24 E HN 0.588 nan 8.360 nan 0.000 0.453 25 Q N -0.464 119.353 119.800 0.029 0.000 2.167 25 Q HA -0.124 4.217 4.340 0.001 0.000 0.202 25 Q C 1.877 177.906 176.000 0.047 0.000 0.970 25 Q CA 0.844 56.663 55.803 0.027 0.000 0.855 25 Q CB 0.117 28.862 28.738 0.012 0.000 0.911 25 Q HN 0.237 nan 8.270 nan 0.000 0.438 26 Q N -0.758 119.100 119.800 0.096 0.000 2.444 26 Q HA 0.071 4.411 4.340 0.001 0.000 0.206 26 Q C 0.867 176.901 176.000 0.057 0.000 0.948 26 Q CA 0.840 56.707 55.803 0.106 0.000 0.946 26 Q CB 0.936 29.798 28.738 0.207 0.000 1.027 26 Q HN 0.566 nan 8.270 nan 0.000 0.513 27 G N 0.428 109.275 108.800 0.078 0.000 2.141 27 G HA2 -0.249 3.712 3.960 0.001 0.000 0.231 27 G HA3 -0.249 3.712 3.960 0.001 0.000 0.231 27 G C -0.147 174.762 174.900 0.015 0.000 0.984 27 G CA -0.381 44.720 45.100 0.003 0.000 0.660 27 G HN 0.248 nan 8.290 nan 0.000 0.525 28 F N 1.107 121.048 119.950 -0.016 0.000 2.450 28 F HA 0.377 4.904 4.527 0.000 0.000 0.339 28 F C 1.555 177.372 175.800 0.027 0.000 1.146 28 F CA 0.260 58.281 58.000 0.035 0.000 1.267 28 F CB 0.638 39.648 39.000 0.018 0.000 1.178 28 F HN -0.001 nan 8.300 nan 0.000 0.585 29 D N -0.701 119.857 120.400 0.262 0.000 2.338 29 D HA -0.004 4.636 4.640 0.001 0.000 0.208 29 D C 0.202 176.422 176.300 -0.132 0.000 0.997 29 D CA 1.004 55.057 54.000 0.089 0.000 0.880 29 D CB 0.308 41.218 40.800 0.183 0.000 0.980 29 D HN 0.397 nan 8.370 nan 0.000 0.509 30 H N -0.204 118.871 119.070 0.010 0.000 2.894 30 H HA 0.349 4.906 4.556 0.001 0.000 0.367 30 H C -0.905 174.252 175.328 -0.285 0.000 1.144 30 H CA -0.665 55.227 56.048 -0.259 0.000 1.180 30 H CB 3.084 32.577 29.762 -0.449 0.000 1.758 30 H HN -0.178 nan 8.280 nan 0.000 0.541 31 V N 1.470 121.221 119.914 -0.272 0.000 2.555 31 V HA 0.566 4.686 4.120 0.001 0.000 0.302 31 V C -1.555 174.364 176.094 -0.290 0.000 1.038 31 V CA -0.599 61.594 62.300 -0.178 0.000 0.887 31 V CB 1.591 33.434 31.823 0.033 0.000 0.991 31 V HN 0.617 nan 8.190 nan 0.000 0.434 32 W N 4.775 126.087 121.300 0.020 0.000 2.666 32 W HA 0.802 5.463 4.660 0.001 0.000 0.334 32 W C -0.576 175.993 176.519 0.082 0.000 1.051 32 W CA -0.829 56.558 57.345 0.071 0.000 1.224 32 W CB 1.994 31.549 29.460 0.158 0.000 1.405 32 W HN 0.405 nan 8.180 nan 0.000 0.513 33 I N 2.772 123.539 120.570 0.329 0.000 2.436 33 I HA 0.222 4.392 4.170 0.001 0.000 0.289 33 I C 0.588 176.813 176.117 0.181 0.000 1.010 33 I CA -0.914 60.521 61.300 0.224 0.000 1.098 33 I CB 1.138 39.222 38.000 0.140 0.000 1.266 33 I HN 0.442 nan 8.210 nan 0.000 0.434 34 T N 1.150 115.811 114.554 0.177 0.000 2.898 34 T HA 0.262 4.612 4.350 0.001 0.000 0.301 34 T C -0.240 174.483 174.700 0.038 0.000 1.049 34 T CA -0.514 61.666 62.100 0.134 0.000 1.095 34 T CB 1.559 70.579 68.868 0.253 0.000 0.976 34 T HN 0.518 nan 8.240 nan 0.000 0.539 35 D N 0.639 120.954 120.400 -0.141 0.000 2.469 35 D HA 0.314 4.954 4.640 0.001 0.000 0.251 35 D C -1.474 174.578 176.300 -0.413 0.000 1.173 35 D CA -0.475 53.415 54.000 -0.183 0.000 0.882 35 D CB 0.372 41.087 40.800 -0.142 0.000 1.129 35 D HN 0.755 nan 8.370 nan 0.000 0.549 36 H N 2.049 121.134 119.070 0.025 0.000 2.947 36 H HA 0.128 4.685 4.556 0.001 0.000 0.354 36 H C 0.243 175.548 175.328 -0.039 0.000 1.085 36 H CA -0.868 55.195 56.048 0.025 0.000 1.253 36 H CB 1.148 30.877 29.762 -0.055 0.000 1.757 36 H HN 0.338 nan 8.280 nan 0.000 0.523 37 Y N 2.423 122.814 120.300 0.153 0.000 2.298 37 Y HA -0.274 4.276 4.550 0.001 0.000 0.287 37 Y C 1.343 177.296 175.900 0.089 0.000 1.164 37 Y CA 1.910 60.071 58.100 0.101 0.000 1.229 37 Y CB -0.628 37.882 38.460 0.083 0.000 0.977 37 Y HN 0.692 nan 8.280 nan 0.000 0.538 38 N N -0.581 117.383 118.700 -1.226 0.000 2.457 38 N HA -0.069 4.671 4.740 0.001 0.000 0.180 38 N C 0.108 175.437 175.510 -0.303 0.000 1.050 38 N CA 0.508 53.057 53.050 -0.836 0.000 0.906 38 N CB -0.122 37.852 38.487 -0.854 0.000 0.968 38 N HN 0.251 nan 8.380 nan 0.000 0.445 39 N N 0.362 118.955 118.700 -0.178 0.000 2.725 39 N HA 0.289 5.030 4.740 0.001 0.000 0.312 39 N C -0.452 175.042 175.510 -0.027 0.000 1.295 39 N CA -0.645 52.362 53.050 -0.071 0.000 0.914 39 N CB 0.561 39.035 38.487 -0.022 0.000 1.177 39 N HN -0.014 nan 8.380 nan 0.000 0.601 40 R N 0.427 120.925 120.500 -0.004 0.000 2.734 40 R HA 0.014 4.354 4.340 0.001 0.000 0.266 40 R C -0.275 176.036 176.300 0.019 0.000 1.044 40 R CA -0.118 55.989 56.100 0.011 0.000 1.128 40 R CB -0.091 30.216 30.300 0.012 0.000 1.010 40 R HN 0.548 nan 8.270 nan 0.000 0.461 41 D N 0.882 121.300 120.400 0.031 0.000 2.583 41 D HA -0.114 4.526 4.640 0.001 0.000 0.232 41 D C 0.930 177.225 176.300 -0.008 0.000 1.128 41 D CA 0.349 54.371 54.000 0.038 0.000 0.859 41 D CB 0.842 41.687 40.800 0.075 0.000 1.169 41 D HN 0.202 nan 8.370 nan 0.000 0.481 42 V N 4.365 124.222 119.914 -0.095 0.000 2.626 42 V HA -0.212 3.908 4.120 0.001 0.000 0.252 42 V C 0.948 176.870 176.094 -0.287 0.000 1.067 42 V CA 1.585 63.753 62.300 -0.220 0.000 1.081 42 V CB -0.703 30.896 31.823 -0.373 0.000 0.686 42 V HN 0.678 nan 8.190 nan 0.000 0.468 43 Y N 0.658 120.991 120.300 0.056 0.000 2.347 43 Y HA -0.010 4.541 4.550 0.001 0.000 0.294 43 Y C 2.845 178.764 175.900 0.033 0.000 1.117 43 Y CA 1.153 59.281 58.100 0.046 0.000 1.184 43 Y CB -0.725 37.761 38.460 0.044 0.000 1.047 43 Y HN 0.443 nan 8.280 nan 0.000 0.546 44 S N -1.444 114.347 115.700 0.152 0.000 2.383 44 S HA -0.159 4.311 4.470 0.001 0.000 0.227 44 S C 1.926 176.562 174.600 0.060 0.000 1.026 44 S CA 1.589 59.844 58.200 0.091 0.000 0.981 44 S CB -1.036 62.203 63.200 0.065 0.000 0.818 44 S HN 0.362 nan 8.310 nan 0.000 0.472 45 T N 3.206 117.786 114.554 0.044 0.000 2.674 45 T HA 0.107 4.457 4.350 0.001 0.000 0.265 45 T C 1.738 176.456 174.700 0.031 0.000 1.039 45 T CA 1.461 63.575 62.100 0.025 0.000 1.150 45 T CB -0.606 68.273 68.868 0.019 0.000 0.864 45 T HN 0.288 nan 8.240 nan 0.000 0.427 46 L N 0.830 122.079 121.223 0.043 0.000 2.079 46 L HA -0.148 4.193 4.340 0.001 0.000 0.210 46 L C 2.872 179.778 176.870 0.060 0.000 1.081 46 L CA 1.183 56.057 54.840 0.057 0.000 0.752 46 L CB -1.060 41.053 42.059 0.091 0.000 0.896 46 L HN 0.325 nan 8.230 nan 0.000 0.433 47 T N -0.700 113.898 114.554 0.073 0.000 2.708 47 T HA -0.202 4.149 4.350 0.001 0.000 0.266 47 T C 1.902 176.616 174.700 0.023 0.000 1.037 47 T CA 1.659 63.789 62.100 0.051 0.000 1.146 47 T CB -0.381 68.519 68.868 0.053 0.000 0.865 47 T HN 0.334 nan 8.240 nan 0.000 0.435 48 V N 1.218 121.141 119.914 0.015 0.000 2.667 48 V HA -0.005 4.116 4.120 0.001 0.000 0.252 48 V C 2.107 178.194 176.094 -0.011 0.000 1.065 48 V CA 1.294 63.592 62.300 -0.003 0.000 1.083 48 V CB -0.808 31.008 31.823 -0.012 0.000 0.692 48 V HN 0.482 nan 8.190 nan 0.000 0.468 49 L N 0.501 121.719 121.223 -0.008 0.000 2.046 49 L HA -0.056 4.284 4.340 0.001 0.000 0.208 49 L C 3.036 179.899 176.870 -0.013 0.000 1.077 49 L CA 1.800 56.630 54.840 -0.017 0.000 0.747 49 L CB -1.119 40.936 42.059 -0.007 0.000 0.896 49 L HN 0.475 nan 8.230 nan 0.000 0.432 50 A N 0.272 123.092 122.820 -0.000 0.000 1.908 50 A HA -0.176 4.145 4.320 0.001 0.000 0.218 50 A C 2.220 179.802 177.584 -0.004 0.000 1.181 50 A CA 1.422 53.458 52.037 -0.001 0.000 0.627 50 A CB -0.664 18.344 19.000 0.013 0.000 0.818 50 A HN 0.385 nan 8.150 nan 0.000 0.445 51 L N -0.455 120.766 121.223 -0.004 0.000 2.201 51 L HA -0.092 4.249 4.340 0.001 0.000 0.212 51 L C 1.229 178.093 176.870 -0.010 0.000 1.105 51 L CA 0.815 55.651 54.840 -0.006 0.000 0.775 51 L CB -0.383 41.672 42.059 -0.007 0.000 0.913 51 L HN 0.400 nan 8.230 nan 0.000 0.440 52 N N -0.241 118.451 118.700 -0.014 0.000 2.251 52 N HA 0.058 4.799 4.740 0.001 0.000 0.217 52 N C 0.269 175.769 175.510 -0.017 0.000 1.124 52 N CA 0.314 53.356 53.050 -0.014 0.000 0.843 52 N CB 0.661 39.137 38.487 -0.018 0.000 1.024 52 N HN 0.382 nan 8.380 nan 0.000 0.501 53 T N -3.093 111.451 114.554 -0.018 0.000 2.838 53 T HA 0.485 4.835 4.350 0.001 0.000 0.292 53 T C 0.295 174.985 174.700 -0.017 0.000 1.113 53 T CA -0.650 61.437 62.100 -0.021 0.000 1.008 53 T CB 1.833 70.683 68.868 -0.030 0.000 1.259 53 T HN -0.119 nan 8.240 nan 0.000 0.520 54 N N -0.881 117.808 118.700 -0.018 0.000 2.249 54 N HA 0.153 4.893 4.740 0.001 0.000 0.239 54 N C 1.322 176.821 175.510 -0.019 0.000 1.185 54 N CA 0.310 53.351 53.050 -0.015 0.000 0.825 54 N CB 0.889 39.370 38.487 -0.009 0.000 1.372 54 N HN 0.660 nan 8.380 nan 0.000 0.472 55 S N -0.452 115.233 115.700 -0.025 0.000 2.663 55 S HA 0.298 4.769 4.470 0.001 0.000 0.247 55 S C 0.424 174.992 174.600 -0.054 0.000 1.074 55 S CA -0.532 57.650 58.200 -0.031 0.000 0.955 55 S CB 0.252 63.440 63.200 -0.020 0.000 0.901 55 S HN 0.173 nan 8.310 nan 0.000 0.505 56 I N 3.115 123.650 120.570 -0.057 0.000 2.752 56 I HA 0.130 4.301 4.170 0.001 0.000 0.287 56 I C -0.122 175.902 176.117 -0.154 0.000 1.188 56 I CA -0.097 61.147 61.300 -0.093 0.000 1.427 56 I CB 0.635 38.599 38.000 -0.060 0.000 1.365 56 I HN 0.155 nan 8.210 nan 0.000 0.585 57 K N 7.931 128.161 120.400 -0.282 0.000 2.185 57 K HA 0.479 4.800 4.320 0.001 0.000 0.271 57 K C -0.586 175.818 176.600 -0.327 0.000 1.013 57 K CA -0.358 55.720 56.287 -0.348 0.000 0.943 57 K CB 1.107 33.234 32.500 -0.622 0.000 0.998 57 K HN 0.544 nan 8.250 nan 0.000 0.468 58 I N -2.640 117.787 120.570 -0.239 0.000 2.865 58 I HA 0.838 5.008 4.170 0.001 0.000 0.302 58 I C -0.308 175.702 176.117 -0.177 0.000 1.140 58 I CA -0.864 60.311 61.300 -0.208 0.000 1.021 58 I CB 2.586 40.532 38.000 -0.090 0.000 1.233 58 I HN 0.683 nan 8.210 nan 0.000 0.427 59 G N 2.683 111.395 108.800 -0.147 0.000 2.338 59 G HA2 0.441 4.402 3.960 0.001 0.000 0.295 59 G HA3 0.441 4.402 3.960 0.001 0.000 0.295 59 G C -3.476 171.519 174.900 0.158 0.000 1.461 59 G CA -0.799 44.303 45.100 0.004 0.000 0.817 59 G HN 0.513 nan 8.290 nan 0.000 0.556 60 P HA 0.405 nan 4.420 nan 0.000 0.275 60 P C 0.154 177.648 177.300 0.323 0.000 1.227 60 P CA 0.084 63.284 63.100 0.166 0.000 0.781 60 P CB 1.581 33.296 31.700 0.024 0.000 0.906 61 G N 1.961 110.913 108.800 0.253 0.000 3.598 61 G HA2 0.517 4.478 3.960 0.001 0.000 0.320 61 G HA3 0.517 4.478 3.960 0.001 0.000 0.320 61 G C -0.699 174.157 174.900 -0.074 0.000 1.560 61 G CA -0.457 44.683 45.100 0.067 0.000 0.904 61 G HN 0.473 nan 8.290 nan 0.000 0.489 62 V N -1.477 118.364 119.914 -0.122 0.000 3.078 62 V HA 0.889 5.009 4.120 0.001 0.000 0.311 62 V C 0.067 176.139 176.094 -0.036 0.000 1.138 62 V CA -0.695 61.563 62.300 -0.070 0.000 1.007 62 V CB 1.333 33.086 31.823 -0.116 0.000 1.045 62 V HN 0.353 nan 8.190 nan 0.000 0.432 63 T N 1.766 116.338 114.554 0.030 0.000 2.891 63 T HA 0.654 5.004 4.350 0.001 0.000 0.294 63 T C -0.147 174.625 174.700 0.120 0.000 1.065 63 T CA 0.352 62.486 62.100 0.058 0.000 0.936 63 T CB 1.000 69.928 68.868 0.100 0.000 1.415 63 T HN 1.330 nan 8.240 nan 0.000 0.572 64 N N -1.614 117.201 118.700 0.192 0.000 2.972 64 N HA 0.389 5.130 4.740 0.001 0.000 0.262 64 N C -0.376 175.293 175.510 0.264 0.000 1.478 64 N CA -0.783 52.435 53.050 0.280 0.000 0.841 64 N CB 0.958 39.711 38.487 0.444 0.000 1.512 64 N HN 0.270 nan 8.380 nan 0.000 0.548 65 S N -1.441 114.419 115.700 0.266 0.000 2.556 65 S HA 0.179 4.650 4.470 0.001 0.000 0.216 65 S C -0.082 174.463 174.600 -0.092 0.000 0.970 65 S CA -0.099 58.120 58.200 0.032 0.000 0.912 65 S CB -0.547 62.571 63.200 -0.136 0.000 0.790 65 S HN 0.518 nan 8.310 nan 0.000 0.504 66 Y N 1.050 121.436 120.300 0.145 0.000 2.559 66 Y HA 0.066 4.617 4.550 0.001 0.000 0.279 66 Y C 2.815 178.658 175.900 -0.094 0.000 1.117 66 Y CA 0.838 58.937 58.100 -0.001 0.000 1.263 66 Y CB -0.738 37.648 38.460 -0.123 0.000 1.230 66 Y HN 0.322 nan 8.280 nan 0.000 0.528 67 T N -1.228 113.387 114.554 0.101 0.000 3.085 67 T HA 0.161 4.511 4.350 0.001 0.000 0.263 67 T C 0.651 175.391 174.700 0.067 0.000 1.127 67 T CA 0.350 62.469 62.100 0.031 0.000 1.103 67 T CB -0.040 68.873 68.868 0.076 0.000 0.921 67 T HN 0.032 nan 8.240 nan 0.000 0.510 68 R N 1.112 121.667 120.500 0.092 0.000 2.584 68 R HA 0.339 4.679 4.340 0.001 0.000 0.276 68 R C -1.116 175.227 176.300 0.071 0.000 1.046 68 R CA -0.817 55.335 56.100 0.085 0.000 0.906 68 R CB 1.216 31.591 30.300 0.125 0.000 1.215 68 R HN 0.136 nan 8.270 nan 0.000 0.449 69 N N 3.022 121.756 118.700 0.056 0.000 2.458 69 N HA -0.004 4.737 4.740 0.001 0.000 0.258 69 N C -1.794 173.781 175.510 0.109 0.000 1.219 69 N CA -0.875 52.218 53.050 0.072 0.000 0.902 69 N CB 1.205 39.737 38.487 0.074 0.000 1.076 69 N HN 0.250 nan 8.380 nan 0.000 0.455 70 P HA -0.124 nan 4.420 nan 0.000 0.217 70 P C 0.727 178.054 177.300 0.045 0.000 1.148 70 P CA 1.487 64.702 63.100 0.193 0.000 0.828 70 P CB 0.122 32.023 31.700 0.335 0.000 0.783 71 A N -0.620 122.201 122.820 0.001 0.000 1.930 71 A HA -0.167 4.154 4.320 0.001 0.000 0.217 71 A C 2.097 179.457 177.584 -0.373 0.000 1.175 71 A CA 1.302 52.995 52.037 -0.573 0.000 0.627 71 A CB -1.364 17.378 19.000 -0.431 0.000 0.815 71 A HN 0.046 nan 8.150 nan 0.000 0.443 72 I N 0.034 120.518 120.570 -0.143 0.000 2.252 72 I HA -0.160 4.010 4.170 0.001 0.000 0.245 72 I C 2.478 178.518 176.117 -0.128 0.000 1.102 72 I CA 1.880 63.113 61.300 -0.112 0.000 1.385 72 I CB -1.846 36.132 38.000 -0.036 0.000 1.064 72 I HN 0.236 nan 8.210 nan 0.000 0.414 73 T N 1.372 115.893 114.554 -0.055 0.000 2.746 73 T HA -0.128 4.222 4.350 0.001 0.000 0.267 73 T C 2.051 176.713 174.700 -0.062 0.000 1.039 73 T CA 1.570 63.667 62.100 -0.005 0.000 1.142 73 T CB -0.227 68.706 68.868 0.109 0.000 0.866 73 T HN 0.453 nan 8.240 nan 0.000 0.444 74 A N 1.027 123.778 122.820 -0.115 0.000 1.877 74 A HA -0.097 4.223 4.320 0.001 0.000 0.216 74 A C 2.573 180.078 177.584 -0.132 0.000 1.186 74 A CA 2.185 54.149 52.037 -0.121 0.000 0.620 74 A CB -1.153 17.703 19.000 -0.241 0.000 0.822 74 A HN 0.480 nan 8.150 nan 0.000 0.443 75 S N -0.442 115.151 115.700 -0.177 0.000 2.382 75 S HA -0.134 4.337 4.470 0.001 0.000 0.228 75 S C 2.188 176.777 174.600 -0.018 0.000 1.027 75 S CA 2.035 60.215 58.200 -0.033 0.000 0.991 75 S CB -0.435 62.736 63.200 -0.048 0.000 0.823 75 S HN 0.551 nan 8.310 nan 0.000 0.469 76 S N 1.122 116.689 115.700 -0.221 0.000 2.355 76 S HA 0.018 4.489 4.470 0.001 0.000 0.222 76 S C 1.734 176.164 174.600 -0.284 0.000 1.031 76 S CA 1.181 59.098 58.200 -0.472 0.000 0.993 76 S CB -0.518 61.935 63.200 -1.245 0.000 0.859 76 S HN 0.523 nan 8.310 nan 0.000 0.453 77 I N 2.026 122.523 120.570 -0.122 0.000 2.394 77 I HA -0.070 4.101 4.170 0.001 0.000 0.251 77 I C 2.205 178.373 176.117 0.084 0.000 1.136 77 I CA 0.664 62.017 61.300 0.088 0.000 1.425 77 I CB -0.647 37.445 38.000 0.154 0.000 1.079 77 I HN 0.217 nan 8.210 nan 0.000 0.425 78 A N -1.042 121.820 122.820 0.071 0.000 1.929 78 A HA -0.135 4.185 4.320 0.001 0.000 0.216 78 A C 2.422 180.167 177.584 0.267 0.000 1.176 78 A CA 1.796 53.906 52.037 0.122 0.000 0.628 78 A CB -0.876 18.111 19.000 -0.022 0.000 0.816 78 A HN 0.433 nan 8.150 nan 0.000 0.444 79 S N -0.158 115.685 115.700 0.238 0.000 2.382 79 S HA -0.091 4.379 4.470 0.001 0.000 0.228 79 S C 1.713 176.361 174.600 0.079 0.000 1.027 79 S CA 1.446 59.716 58.200 0.118 0.000 0.991 79 S CB -0.410 62.780 63.200 -0.017 0.000 0.823 79 S HN 0.551 nan 8.310 nan 0.000 0.469 80 I N 1.325 121.948 120.570 0.087 0.000 2.546 80 I HA -0.099 4.072 4.170 0.001 0.000 0.255 80 I C 2.497 178.661 176.117 0.080 0.000 1.163 80 I CA 0.668 62.022 61.300 0.090 0.000 1.457 80 I CB -0.302 37.780 38.000 0.138 0.000 1.092 80 I HN 0.252 nan 8.210 nan 0.000 0.434 81 A N 0.405 123.281 122.820 0.094 0.000 1.898 81 A HA -0.249 4.071 4.320 0.001 0.000 0.216 81 A C 2.295 179.926 177.584 0.077 0.000 1.181 81 A CA 1.840 53.924 52.037 0.078 0.000 0.620 81 A CB -0.509 18.540 19.000 0.082 0.000 0.819 81 A HN 0.486 nan 8.150 nan 0.000 0.442 82 E N -0.112 120.151 120.200 0.105 0.000 2.028 82 E HA -0.157 4.194 4.350 0.001 0.000 0.191 82 E C 1.858 178.485 176.600 0.045 0.000 0.988 82 E CA 1.280 57.733 56.400 0.089 0.000 0.799 82 E CB -0.252 29.517 29.700 0.114 0.000 0.755 82 E HN 0.619 nan 8.360 nan 0.000 0.447 83 I N 1.230 121.820 120.570 0.033 0.000 2.264 83 I HA -0.245 3.926 4.170 0.001 0.000 0.248 83 I C 2.438 178.565 176.117 0.016 0.000 1.111 83 I CA 1.514 62.823 61.300 0.016 0.000 1.382 83 I CB -0.194 37.814 38.000 0.014 0.000 1.060 83 I HN 0.191 nan 8.210 nan 0.000 0.418 84 S N 0.142 115.855 115.700 0.022 0.000 2.575 84 S HA 0.237 4.708 4.470 0.001 0.000 0.215 84 S C 1.481 176.087 174.600 0.009 0.000 0.966 84 S CA 0.244 58.451 58.200 0.011 0.000 0.911 84 S CB 0.272 63.478 63.200 0.009 0.000 0.780 84 S HN 0.595 nan 8.310 nan 0.000 0.514 85 G N 0.704 109.514 108.800 0.018 0.000 2.225 85 G HA2 0.166 4.126 3.960 0.001 0.000 0.264 85 G HA3 0.166 4.126 3.960 0.001 0.000 0.264 85 G C 0.910 175.820 174.900 0.016 0.000 1.060 85 G CA 0.096 45.206 45.100 0.016 0.000 0.833 85 G HN 1.855 nan 8.290 nan 0.000 0.498 86 G N -1.338 107.476 108.800 0.023 0.000 2.137 86 G HA2 -0.250 3.711 3.960 0.001 0.000 0.237 86 G HA3 -0.250 3.711 3.960 0.001 0.000 0.237 86 G C 0.762 175.667 174.900 0.009 0.000 1.002 86 G CA 0.919 46.032 45.100 0.022 0.000 0.702 86 G HN 1.033 nan 8.290 nan 0.000 0.515 87 R N -0.180 120.318 120.500 -0.003 0.000 2.393 87 R HA 0.508 4.848 4.340 0.001 0.000 0.244 87 R C 1.361 177.637 176.300 -0.040 0.000 0.920 87 R CA 0.516 56.594 56.100 -0.036 0.000 1.076 87 R CB 0.559 30.828 30.300 -0.052 0.000 1.119 87 R HN 0.548 nan 8.270 nan 0.000 0.524 88 A N 1.287 124.110 122.820 0.005 0.000 2.354 88 A HA 0.439 4.759 4.320 0.001 0.000 0.269 88 A C -0.268 177.344 177.584 0.046 0.000 1.109 88 A CA -0.332 51.721 52.037 0.026 0.000 0.800 88 A CB 1.055 20.097 19.000 0.070 0.000 1.045 88 A HN 0.074 nan 8.150 nan 0.000 0.489 89 V N 3.609 123.551 119.914 0.046 0.000 2.841 89 V HA 0.697 4.817 4.120 0.001 0.000 0.310 89 V C -1.497 174.704 176.094 0.178 0.000 1.090 89 V CA -0.848 61.522 62.300 0.116 0.000 0.930 89 V CB 1.796 33.666 31.823 0.079 0.000 1.014 89 V HN 1.030 nan 8.190 nan 0.000 0.425 90 L N 6.043 127.419 121.223 0.255 0.000 2.272 90 L HA 0.911 5.251 4.340 0.001 0.000 0.289 90 L C 0.422 177.486 176.870 0.324 0.000 1.032 90 L CA 0.438 55.440 54.840 0.270 0.000 0.810 90 L CB 1.001 43.194 42.059 0.223 0.000 1.205 90 L HN 0.911 nan 8.230 nan 0.000 0.422 91 G N 6.023 115.012 108.800 0.314 0.000 2.347 91 G HA2 0.542 4.502 3.960 0.001 0.000 0.314 91 G HA3 0.542 4.502 3.960 0.001 0.000 0.314 91 G C -1.505 173.472 174.900 0.127 0.000 1.126 91 G CA -0.401 44.826 45.100 0.212 0.000 0.929 91 G HN 0.660 nan 8.290 nan 0.000 0.441 92 L N 3.085 124.375 121.223 0.110 0.000 2.385 92 L HA 0.857 5.197 4.340 0.001 0.000 0.273 92 L C 0.440 177.352 176.870 0.070 0.000 0.990 92 L CA -0.434 54.468 54.840 0.102 0.000 0.821 92 L CB 2.018 44.155 42.059 0.130 0.000 1.279 92 L HN 0.630 nan 8.230 nan 0.000 0.412 93 G N 2.796 111.641 108.800 0.076 0.000 3.042 93 G HA2 0.546 4.506 3.960 0.001 0.000 0.278 93 G HA3 0.546 4.506 3.960 0.001 0.000 0.278 93 G C -2.539 172.467 174.900 0.176 0.000 1.371 93 G CA -0.774 44.371 45.100 0.075 0.000 1.009 93 G HN 0.446 nan 8.290 nan 0.000 0.523 94 P HA 0.193 nan 4.420 nan 0.000 0.235 94 P C 0.832 178.405 177.300 0.455 0.000 1.177 94 P CA 1.175 64.522 63.100 0.412 0.000 0.785 94 P CB 0.698 32.605 31.700 0.345 0.000 0.885 95 G N 1.682 110.540 108.800 0.097 0.000 2.675 95 G HA2 -0.057 3.904 3.960 0.001 0.000 0.686 95 G HA3 -0.057 3.904 3.960 0.001 0.000 0.686 95 G C -1.334 173.095 174.900 -0.784 0.000 1.215 95 G CA -0.457 44.386 45.100 -0.428 0.000 0.777 95 G HN 0.369 nan 8.290 nan 0.000 0.638 96 D N 1.071 120.950 120.400 -0.868 0.000 2.168 96 D HA 0.319 4.960 4.640 0.001 0.000 0.246 96 D C 1.169 176.841 176.300 -1.048 0.000 1.050 96 D CA -0.654 52.884 54.000 -0.770 0.000 0.857 96 D CB 2.067 42.672 40.800 -0.325 0.000 1.169 96 D HN 0.609 nan 8.370 nan 0.000 0.453 97 K N 1.738 121.467 120.400 -1.118 0.000 2.089 97 K HA -0.276 4.044 4.320 0.001 0.000 0.210 97 K C 1.827 178.206 176.600 -0.367 0.000 1.048 97 K CA 1.796 57.586 56.287 -0.828 0.000 0.926 97 K CB -0.233 31.967 32.500 -0.501 0.000 0.714 97 K HN 0.560 nan 8.250 nan 0.000 0.448 98 A N 0.407 123.079 122.820 -0.247 0.000 1.865 98 A HA -0.168 4.153 4.320 0.001 0.000 0.217 98 A C 2.218 179.787 177.584 -0.025 0.000 1.191 98 A CA 2.338 54.318 52.037 -0.095 0.000 0.623 98 A CB -1.159 17.811 19.000 -0.051 0.000 0.826 98 A HN 0.459 nan 8.150 nan 0.000 0.444 99 T N -0.313 114.236 114.554 -0.008 0.000 2.720 99 T HA -0.118 4.233 4.350 0.001 0.000 0.268 99 T C 1.535 176.380 174.700 0.242 0.000 1.037 99 T CA 1.548 63.756 62.100 0.181 0.000 1.144 99 T CB -0.401 68.628 68.868 0.268 0.000 0.864 99 T HN 0.357 nan 8.240 nan 0.000 0.444 100 F N 1.933 121.772 119.950 -0.186 0.000 2.234 100 F HA 0.003 4.530 4.527 0.001 0.000 0.299 100 F C 2.253 177.950 175.800 -0.171 0.000 1.087 100 F CA -0.060 57.805 58.000 -0.225 0.000 1.340 100 F CB -0.897 37.860 39.000 -0.405 0.000 1.031 100 F HN 0.164 nan 8.300 nan 0.000 0.500 101 D N 0.097 120.521 120.400 0.040 0.000 2.097 101 D HA -0.137 4.504 4.640 0.001 0.000 0.195 101 D C 2.400 178.689 176.300 -0.019 0.000 0.989 101 D CA 1.489 55.490 54.000 0.001 0.000 0.827 101 D CB -0.429 40.367 40.800 -0.007 0.000 0.966 101 D HN 0.205 nan 8.370 nan 0.000 0.456 102 A N 0.893 123.705 122.820 -0.013 0.000 1.940 102 A HA -0.145 4.175 4.320 0.001 0.000 0.219 102 A C 2.163 179.654 177.584 -0.154 0.000 1.176 102 A CA 1.289 53.296 52.037 -0.050 0.000 0.631 102 A CB -0.557 18.447 19.000 0.007 0.000 0.814 102 A HN 0.191 nan 8.150 nan 0.000 0.446 103 M N -0.958 118.524 119.600 -0.196 0.000 2.618 103 M HA 0.159 4.639 4.480 0.001 0.000 0.240 103 M C 1.205 177.398 176.300 -0.177 0.000 1.123 103 M CA 0.678 55.817 55.300 -0.269 0.000 1.060 103 M CB -0.005 32.414 32.600 -0.301 0.000 1.535 103 M HN 0.593 nan 8.290 nan 0.000 0.507 104 G N 2.368 111.098 108.800 -0.117 0.000 2.246 104 G HA2 -0.247 3.714 3.960 0.001 0.000 0.273 104 G HA3 -0.247 3.714 3.960 0.001 0.000 0.273 104 G C -0.170 174.676 174.900 -0.091 0.000 1.055 104 G CA -0.107 44.944 45.100 -0.081 0.000 0.851 104 G HN 0.506 nan 8.290 nan 0.000 0.500 105 I N 0.687 121.181 120.570 -0.126 0.000 2.354 105 I HA 0.551 4.721 4.170 0.001 0.000 0.292 105 I C 0.825 176.906 176.117 -0.060 0.000 0.989 105 I CA -0.743 60.454 61.300 -0.172 0.000 1.188 105 I CB 1.871 39.576 38.000 -0.491 0.000 1.342 105 I HN 0.278 nan 8.210 nan 0.000 0.457 106 A N 6.728 129.550 122.820 0.004 0.000 2.376 106 A HA 0.067 4.388 4.320 0.001 0.000 0.298 106 A C -0.500 177.181 177.584 0.162 0.000 1.271 106 A CA -0.249 51.842 52.037 0.090 0.000 0.926 106 A CB -0.295 18.756 19.000 0.085 0.000 1.141 106 A HN 0.760 nan 8.150 nan 0.000 0.539 107 W N 4.075 125.354 121.300 -0.036 0.000 1.872 107 W HA 0.289 4.949 4.660 0.001 0.000 0.503 107 W C 0.080 176.603 176.519 0.006 0.000 0.794 107 W CA -0.584 56.697 57.345 -0.107 0.000 1.972 107 W CB -0.295 29.143 29.460 -0.036 0.000 1.730 107 W HN 0.500 nan 8.180 nan 0.000 0.253 108 K N 3.450 124.000 120.400 0.250 0.000 2.234 108 K HA 0.137 4.458 4.320 0.001 0.000 0.277 108 K C 0.455 177.146 176.600 0.152 0.000 1.038 108 K CA -0.413 55.976 56.287 0.170 0.000 0.888 108 K CB 0.535 33.138 32.500 0.172 0.000 1.091 108 K HN 0.173 nan 8.250 nan 0.000 0.467 109 K N 2.726 123.133 120.400 0.011 0.000 3.689 109 K HA -0.180 4.141 4.320 0.001 0.000 0.276 109 K C -2.242 174.355 176.600 -0.005 0.000 0.932 109 K CA -0.104 56.170 56.287 -0.022 0.000 0.758 109 K CB -0.858 31.648 32.500 0.011 0.000 1.500 109 K HN 0.483 nan 8.250 nan 0.000 0.448 110 P HA -0.229 nan 4.420 nan 0.000 0.216 110 P C 1.441 178.735 177.300 -0.011 0.000 1.157 110 P CA 0.823 63.873 63.100 -0.083 0.000 0.880 110 P CB 0.176 31.580 31.700 -0.493 0.000 0.791 111 L N -0.502 120.680 121.223 -0.068 0.000 1.970 111 L HA -0.162 4.178 4.340 0.001 0.000 0.212 111 L C 2.438 179.302 176.870 -0.010 0.000 1.071 111 L CA 2.331 57.149 54.840 -0.037 0.000 0.751 111 L CB -1.795 40.232 42.059 -0.054 0.000 0.889 111 L HN -0.100 nan 8.230 nan 0.000 0.432 112 A N -2.049 120.764 122.820 -0.012 0.000 1.902 112 A HA -0.199 4.122 4.320 0.001 0.000 0.217 112 A C 2.263 179.846 177.584 -0.002 0.000 1.181 112 A CA 2.231 54.264 52.037 -0.005 0.000 0.623 112 A CB -1.100 17.896 19.000 -0.008 0.000 0.818 112 A HN 0.488 nan 8.150 nan 0.000 0.443 113 T N -0.018 114.535 114.554 -0.002 0.000 2.635 113 T HA -0.160 4.190 4.350 0.001 0.000 0.267 113 T C 2.020 176.706 174.700 -0.023 0.000 1.040 113 T CA 2.121 64.196 62.100 -0.043 0.000 1.156 113 T CB -0.718 68.093 68.868 -0.096 0.000 0.863 113 T HN 0.548 nan 8.240 nan 0.000 0.430 114 T N 1.426 115.994 114.554 0.023 0.000 2.746 114 T HA -0.090 4.261 4.350 0.001 0.000 0.267 114 T C 1.978 176.704 174.700 0.042 0.000 1.039 114 T CA 1.327 63.457 62.100 0.051 0.000 1.142 114 T CB -0.174 68.740 68.868 0.076 0.000 0.866 114 T HN 0.403 nan 8.240 nan 0.000 0.444 115 K N 0.848 121.265 120.400 0.028 0.000 2.025 115 K HA -0.107 4.213 4.320 0.001 0.000 0.207 115 K C 2.259 178.880 176.600 0.034 0.000 1.049 115 K CA 1.393 57.696 56.287 0.027 0.000 0.933 115 K CB -0.034 32.474 32.500 0.014 0.000 0.714 115 K HN 0.355 nan 8.250 nan 0.000 0.438 116 E N -0.047 120.172 120.200 0.031 0.000 2.077 116 E HA -0.180 4.171 4.350 0.001 0.000 0.193 116 E C 1.921 178.573 176.600 0.085 0.000 0.989 116 E CA 1.116 57.544 56.400 0.046 0.000 0.800 116 E CB -0.106 29.613 29.700 0.031 0.000 0.746 116 E HN 0.433 nan 8.360 nan 0.000 0.452 117 A N 0.971 123.839 122.820 0.081 0.000 1.908 117 A HA -0.197 4.123 4.320 0.001 0.000 0.218 117 A C 2.151 179.812 177.584 0.129 0.000 1.181 117 A CA 1.207 53.319 52.037 0.124 0.000 0.627 117 A CB -0.584 18.463 19.000 0.078 0.000 0.818 117 A HN 0.184 nan 8.150 nan 0.000 0.445 118 I N -0.946 119.680 120.570 0.093 0.000 2.394 118 I HA -0.229 3.942 4.170 0.001 0.000 0.251 118 I C 2.729 178.887 176.117 0.068 0.000 1.136 118 I CA 1.571 62.923 61.300 0.086 0.000 1.425 118 I CB -0.185 37.857 38.000 0.069 0.000 1.079 118 I HN 0.409 nan 8.210 nan 0.000 0.425 119 Q N 1.452 121.285 119.800 0.055 0.000 2.046 119 Q HA -0.134 4.207 4.340 0.001 0.000 0.200 119 Q C 2.177 178.180 176.000 0.005 0.000 0.975 119 Q CA 2.297 58.115 55.803 0.025 0.000 0.836 119 Q CB -0.350 28.400 28.738 0.019 0.000 0.896 119 Q HN 0.451 nan 8.270 nan 0.000 0.428 120 A N 0.221 123.069 122.820 0.047 0.000 1.877 120 A HA -0.148 4.173 4.320 0.001 0.000 0.216 120 A C 2.198 179.790 177.584 0.014 0.000 1.186 120 A CA 1.600 53.627 52.037 -0.018 0.000 0.620 120 A CB -0.797 18.336 19.000 0.222 0.000 0.822 120 A HN 0.469 nan 8.150 nan 0.000 0.443 121 I N -1.025 119.645 120.570 0.166 0.000 2.179 121 I HA -0.260 3.910 4.170 0.001 0.000 0.242 121 I C 2.780 178.969 176.117 0.120 0.000 1.088 121 I CA 1.333 62.764 61.300 0.219 0.000 1.357 121 I CB -0.313 37.784 38.000 0.161 0.000 1.051 121 I HN 0.273 nan 8.210 nan 0.000 0.409 122 R N 0.580 121.115 120.500 0.057 0.000 2.091 122 R HA -0.195 4.146 4.340 0.001 0.000 0.238 122 R C 1.866 178.151 176.300 -0.026 0.000 1.136 122 R CA 1.793 57.907 56.100 0.023 0.000 0.959 122 R CB -0.404 29.905 30.300 0.015 0.000 0.856 122 R HN 0.387 nan 8.270 nan 0.000 0.437 123 D N -0.187 120.155 120.400 -0.097 0.000 2.144 123 D HA -0.129 4.511 4.640 0.001 0.000 0.200 123 D C 1.695 177.858 176.300 -0.227 0.000 0.978 123 D CA 1.101 54.986 54.000 -0.191 0.000 0.833 123 D CB -0.275 40.349 40.800 -0.292 0.000 0.961 123 D HN 0.137 nan 8.370 nan 0.000 0.470 124 F N 0.900 120.763 119.950 -0.144 0.000 2.051 124 F HA -0.102 4.425 4.527 0.001 0.000 0.296 124 F C 2.476 178.178 175.800 -0.163 0.000 1.122 124 F CA 0.703 58.597 58.000 -0.177 0.000 1.201 124 F CB -0.311 38.566 39.000 -0.206 0.000 0.978 124 F HN -0.117 nan 8.300 nan 0.000 0.472 125 I N -1.015 119.602 120.570 0.078 0.000 2.315 125 I HA -0.336 3.834 4.170 0.001 0.000 0.251 125 I C 2.416 178.508 176.117 -0.041 0.000 1.125 125 I CA 1.280 62.573 61.300 -0.012 0.000 1.392 125 I CB -0.463 37.545 38.000 0.014 0.000 1.065 125 I HN 0.078 nan 8.210 nan 0.000 0.424 126 S N -0.216 115.462 115.700 -0.037 0.000 2.522 126 S HA 0.042 4.513 4.470 0.001 0.000 0.227 126 S C 1.524 176.089 174.600 -0.058 0.000 0.986 126 S CA 0.903 59.076 58.200 -0.046 0.000 0.929 126 S CB -0.213 62.957 63.200 -0.050 0.000 0.769 126 S HN 0.722 nan 8.310 nan 0.000 0.529 127 G N 0.868 109.627 108.800 -0.069 0.000 2.157 127 G HA2 -0.221 3.740 3.960 0.001 0.000 0.239 127 G HA3 -0.221 3.740 3.960 0.001 0.000 0.239 127 G C -0.023 174.833 174.900 -0.072 0.000 0.982 127 G CA 0.139 45.198 45.100 -0.068 0.000 0.650 127 G HN 0.521 nan 8.290 nan 0.000 0.527 128 K N 0.018 120.353 120.400 -0.107 0.000 2.138 128 K HA 0.480 4.800 4.320 0.001 0.000 0.251 128 K C 0.412 176.915 176.600 -0.161 0.000 1.015 128 K CA -0.426 55.785 56.287 -0.127 0.000 0.917 128 K CB 0.768 33.177 32.500 -0.151 0.000 1.021 128 K HN 0.144 nan 8.250 nan 0.000 0.485 129 K N 1.292 121.613 120.400 -0.131 0.000 2.258 129 K HA 0.157 4.477 4.320 0.001 0.000 0.284 129 K C -1.097 175.384 176.600 -0.199 0.000 1.051 129 K CA -0.394 55.819 56.287 -0.123 0.000 0.923 129 K CB 0.803 33.267 32.500 -0.060 0.000 1.046 129 K HN 0.237 nan 8.250 nan 0.000 0.474 130 V N 3.819 123.544 119.914 -0.315 0.000 2.407 130 V HA 0.326 4.447 4.120 0.001 0.000 0.278 130 V C -0.556 175.466 176.094 -0.120 0.000 1.037 130 V CA -0.522 61.551 62.300 -0.379 0.000 0.900 130 V CB 1.446 32.689 31.823 -0.967 0.000 0.983 130 V HN 0.828 nan 8.190 nan 0.000 0.459 131 S N 6.379 122.049 115.700 -0.050 0.000 2.707 131 S HA 0.755 5.225 4.470 0.001 0.000 0.303 131 S C -0.594 174.040 174.600 0.056 0.000 1.132 131 S CA -0.572 57.654 58.200 0.042 0.000 1.046 131 S CB 1.197 64.406 63.200 0.015 0.000 1.004 131 S HN 0.663 nan 8.310 nan 0.000 0.483 132 M N 2.035 121.702 119.600 0.113 0.000 2.531 132 M HA 0.427 4.907 4.480 0.001 0.000 0.286 132 M C -1.477 174.847 176.300 0.040 0.000 1.232 132 M CA -0.545 54.804 55.300 0.082 0.000 0.877 132 M CB 2.559 35.246 32.600 0.146 0.000 1.726 132 M HN 0.553 nan 8.290 nan 0.000 0.463 133 D N 1.018 121.427 120.400 0.015 0.000 2.968 133 D HA 0.371 5.012 4.640 0.001 0.000 0.301 133 D C -0.102 176.193 176.300 -0.009 0.000 1.226 133 D CA -0.033 53.964 54.000 -0.006 0.000 0.746 133 D CB 0.709 41.508 40.800 -0.003 0.000 1.278 133 D HN 0.706 nan 8.370 nan 0.000 0.544 134 G N 0.117 108.911 108.800 -0.011 0.000 2.563 134 G HA2 0.169 4.129 3.960 0.001 0.000 0.283 134 G HA3 0.169 4.129 3.960 0.001 0.000 0.283 134 G C 0.874 175.763 174.900 -0.019 0.000 1.309 134 G CA -0.494 44.600 45.100 -0.009 0.000 1.022 134 G HN 0.428 nan 8.290 nan 0.000 0.501 135 E N -1.263 118.929 120.200 -0.014 0.000 2.482 135 E HA 0.002 4.353 4.350 0.001 0.000 0.196 135 E C 0.966 177.556 176.600 -0.018 0.000 1.047 135 E CA 0.594 56.986 56.400 -0.014 0.000 0.869 135 E CB 0.035 29.730 29.700 -0.008 0.000 0.836 135 E HN 0.313 nan 8.360 nan 0.000 0.520 136 M N -0.053 119.530 119.600 -0.029 0.000 1.957 136 M HA 0.339 4.819 4.480 0.001 0.000 0.281 136 M C 0.199 176.453 176.300 -0.077 0.000 1.076 136 M CA 0.177 55.453 55.300 -0.040 0.000 1.083 136 M CB 1.004 33.583 32.600 -0.034 0.000 1.933 136 M HN -0.016 nan 8.290 nan 0.000 0.667 137 I N 1.773 122.296 120.570 -0.078 0.000 2.465 137 I HA 0.350 4.520 4.170 0.001 0.000 0.291 137 I C -0.367 175.652 176.117 -0.163 0.000 1.014 137 I CA -0.531 60.689 61.300 -0.133 0.000 1.093 137 I CB 2.170 40.142 38.000 -0.047 0.000 1.267 137 I HN 0.036 nan 8.210 nan 0.000 0.431 138 K N 6.011 126.201 120.400 -0.350 0.000 2.498 138 K HA 0.693 5.013 4.320 0.001 0.000 0.254 138 K C -2.080 174.167 176.600 -0.589 0.000 0.933 138 K CA -0.542 55.569 56.287 -0.294 0.000 0.806 138 K CB 2.123 34.527 32.500 -0.161 0.000 1.301 138 K HN 0.401 nan 8.250 nan 0.000 0.432 139 F N 0.758 120.726 119.950 0.030 0.000 2.601 139 F HA 0.593 5.120 4.527 0.001 0.000 0.309 139 F C -0.777 175.037 175.800 0.023 0.000 1.089 139 F CA -0.884 57.147 58.000 0.051 0.000 0.940 139 F CB 2.892 41.937 39.000 0.076 0.000 1.273 139 F HN 0.722 nan 8.300 nan 0.000 0.450 140 A N 1.712 124.672 122.820 0.234 0.000 2.709 140 A HA 0.580 4.901 4.320 0.001 0.000 0.332 140 A C 0.521 178.174 177.584 0.115 0.000 1.241 140 A CA -0.028 52.086 52.037 0.127 0.000 0.782 140 A CB -0.018 19.030 19.000 0.079 0.000 1.109 140 A HN 1.613 nan 8.150 nan 0.000 0.472 141 G N 0.581 109.434 108.800 0.087 0.000 2.143 141 G HA2 0.130 4.090 3.960 0.001 0.000 0.248 141 G HA3 0.130 4.090 3.960 0.001 0.000 0.248 141 G C 0.616 175.562 174.900 0.076 0.000 0.991 141 G CA 0.346 45.479 45.100 0.055 0.000 0.689 141 G HN 2.083 nan 8.290 nan 0.000 0.522 142 A N -0.352 122.546 122.820 0.129 0.000 2.445 142 A HA 0.693 5.014 4.320 0.001 0.000 0.242 142 A C 0.533 178.221 177.584 0.174 0.000 1.075 142 A CA 1.173 53.331 52.037 0.201 0.000 0.777 142 A CB 0.630 19.848 19.000 0.363 0.000 1.013 142 A HN 1.107 nan 8.150 nan 0.000 0.493 143 K N 2.087 122.622 120.400 0.226 0.000 2.569 143 K HA 0.426 4.746 4.320 0.001 0.000 0.259 143 K C -1.444 175.245 176.600 0.148 0.000 0.932 143 K CA -0.646 55.748 56.287 0.179 0.000 0.833 143 K CB 0.980 33.515 32.500 0.058 0.000 1.340 143 K HN 0.686 nan 8.250 nan 0.000 0.429 144 L N 2.504 123.808 121.223 0.134 0.000 2.452 144 L HA 0.260 4.600 4.340 0.001 0.000 0.267 144 L C 1.052 177.934 176.870 0.021 0.000 1.188 144 L CA 0.044 54.886 54.840 0.003 0.000 0.821 144 L CB 1.083 43.030 42.059 -0.188 0.000 1.102 144 L HN 0.924 nan 8.230 nan 0.000 0.470 145 A N 3.173 126.062 122.820 0.115 0.000 2.423 145 A HA 0.321 4.641 4.320 0.001 0.000 0.246 145 A C -0.042 177.684 177.584 0.235 0.000 1.278 145 A CA -0.196 51.929 52.037 0.147 0.000 0.903 145 A CB -0.193 18.893 19.000 0.143 0.000 0.997 145 A HN 0.611 nan 8.150 nan 0.000 0.510 146 F N -2.849 117.103 119.950 0.002 0.000 2.626 146 F HA 0.707 5.235 4.527 0.001 0.000 0.311 146 F C -0.617 175.187 175.800 0.006 0.000 1.088 146 F CA -1.388 56.612 58.000 -0.000 0.000 0.949 146 F CB 1.123 40.119 39.000 -0.008 0.000 1.322 146 F HN -0.265 nan 8.300 nan 0.000 0.461 147 K N 1.162 121.554 120.400 -0.014 0.000 2.234 147 K HA 0.609 4.929 4.320 0.001 0.000 0.282 147 K C 0.316 176.849 176.600 -0.111 0.000 1.039 147 K CA -0.148 56.078 56.287 -0.101 0.000 0.928 147 K CB 1.801 34.295 32.500 -0.009 0.000 1.039 147 K HN 0.828 nan 8.250 nan 0.000 0.470 148 A N 3.008 125.726 122.820 -0.170 0.000 2.030 148 A HA 0.252 4.572 4.320 0.001 0.000 0.215 148 A C 0.986 178.560 177.584 -0.017 0.000 1.164 148 A CA 0.996 52.968 52.037 -0.108 0.000 0.697 148 A CB -0.533 18.380 19.000 -0.145 0.000 0.827 148 A HN 0.992 nan 8.150 nan 0.000 0.457 149 G N -0.406 108.386 108.800 -0.013 0.000 2.698 149 G HA2 -0.211 3.750 3.960 0.001 0.000 0.233 149 G HA3 -0.211 3.750 3.960 0.001 0.000 0.233 149 G C -0.432 174.475 174.900 0.012 0.000 1.352 149 G CA -0.130 44.975 45.100 0.008 0.000 0.879 149 G HN 0.508 nan 8.290 nan 0.000 0.567 150 N N 0.039 118.753 118.700 0.024 0.000 2.455 150 N HA 0.547 5.288 4.740 0.001 0.000 0.280 150 N C -0.216 175.326 175.510 0.053 0.000 1.055 150 N CA -0.089 52.981 53.050 0.034 0.000 0.961 150 N CB 0.752 39.261 38.487 0.037 0.000 1.121 150 N HN 0.473 nan 8.380 nan 0.000 0.476 151 I N 4.126 124.735 120.570 0.065 0.000 2.448 151 I HA 0.279 4.449 4.170 0.001 0.000 0.281 151 I C -2.235 173.960 176.117 0.130 0.000 1.027 151 I CA -1.879 59.477 61.300 0.095 0.000 1.111 151 I CB 1.949 40.003 38.000 0.090 0.000 1.236 151 I HN 0.195 nan 8.210 nan 0.000 0.452 152 P HA 0.248 nan 4.420 nan 0.000 0.269 152 P C -0.671 176.805 177.300 0.293 0.000 1.209 152 P CA 0.060 63.298 63.100 0.230 0.000 0.776 152 P CB 0.751 32.651 31.700 0.333 0.000 0.876 153 I N 2.583 123.308 120.570 0.259 0.000 2.418 153 I HA 0.284 4.455 4.170 0.001 0.000 0.287 153 I C -0.655 175.639 176.117 0.294 0.000 1.008 153 I CA -0.776 60.689 61.300 0.275 0.000 1.104 153 I CB 1.053 39.151 38.000 0.163 0.000 1.264 153 I HN 0.253 nan 8.210 nan 0.000 0.438 154 Y N 5.759 126.137 120.300 0.129 0.000 2.360 154 Y HA 0.517 5.067 4.550 0.001 0.000 0.337 154 Y C 0.234 176.137 175.900 0.005 0.000 1.039 154 Y CA -0.725 57.412 58.100 0.062 0.000 1.109 154 Y CB 1.770 40.257 38.460 0.044 0.000 1.201 154 Y HN 0.407 nan 8.280 nan 0.000 0.458 155 M N 1.807 121.462 119.600 0.092 0.000 2.363 155 M HA 0.488 4.968 4.480 0.001 0.000 0.343 155 M C 0.371 176.659 176.300 -0.020 0.000 1.165 155 M CA -0.600 54.722 55.300 0.038 0.000 1.046 155 M CB 1.420 34.031 32.600 0.019 0.000 1.648 155 M HN 0.884 nan 8.290 nan 0.000 0.452 156 G N 1.725 110.497 108.800 -0.048 0.000 2.322 156 G HA2 0.715 4.675 3.960 0.001 0.000 0.309 156 G HA3 0.715 4.675 3.960 0.001 0.000 0.309 156 G C -1.313 173.555 174.900 -0.053 0.000 1.121 156 G CA -0.375 44.657 45.100 -0.113 0.000 0.886 156 G HN 0.833 nan 8.290 nan 0.000 0.447 157 A N 2.386 125.173 122.820 -0.055 0.000 2.547 157 A HA 0.712 5.032 4.320 0.001 0.000 0.297 157 A C 0.024 177.586 177.584 -0.036 0.000 1.056 157 A CA -0.538 51.482 52.037 -0.029 0.000 0.688 157 A CB 1.920 20.907 19.000 -0.022 0.000 1.282 157 A HN 0.493 nan 8.150 nan 0.000 0.400 158 Q N 0.779 120.565 119.800 -0.022 0.000 2.620 158 Q HA 0.193 4.534 4.340 0.001 0.000 0.232 158 Q C 1.201 177.186 176.000 -0.025 0.000 0.836 158 Q CA 0.970 56.757 55.803 -0.026 0.000 0.938 158 Q CB -0.050 28.686 28.738 -0.003 0.000 1.242 158 Q HN 0.986 nan 8.270 nan 0.000 0.624 159 G N 2.970 111.761 108.800 -0.015 0.000 2.544 159 G HA2 0.159 4.120 3.960 0.001 0.000 0.242 159 G HA3 0.159 4.120 3.960 0.001 0.000 0.242 159 G C -1.609 173.275 174.900 -0.026 0.000 1.247 159 G CA -0.635 44.454 45.100 -0.020 0.000 0.840 159 G HN 0.015 nan 8.290 nan 0.000 0.578 160 P HA -0.134 nan 4.420 nan 0.000 0.216 160 P C 1.344 178.629 177.300 -0.025 0.000 1.150 160 P CA 1.338 64.423 63.100 -0.025 0.000 0.837 160 P CB 0.300 31.986 31.700 -0.023 0.000 0.786 161 K N -1.176 119.207 120.400 -0.028 0.000 2.062 161 K HA -0.006 4.315 4.320 0.001 0.000 0.205 161 K C 2.437 179.021 176.600 -0.027 0.000 1.051 161 K CA 1.106 57.376 56.287 -0.029 0.000 0.941 161 K CB -0.372 32.106 32.500 -0.037 0.000 0.719 161 K HN 0.024 nan 8.250 nan 0.000 0.440 162 M N 0.885 120.468 119.600 -0.028 0.000 2.108 162 M HA -0.146 4.334 4.480 0.001 0.000 0.261 162 M C 2.196 178.486 176.300 -0.017 0.000 1.066 162 M CA 1.524 56.812 55.300 -0.020 0.000 1.107 162 M CB -0.776 31.814 32.600 -0.016 0.000 1.356 162 M HN 0.166 nan 8.290 nan 0.000 0.406 163 L N -0.534 120.677 121.223 -0.020 0.000 2.042 163 L HA -0.240 4.101 4.340 0.001 0.000 0.210 163 L C 2.466 179.327 176.870 -0.014 0.000 1.076 163 L CA 1.409 56.238 54.840 -0.018 0.000 0.749 163 L CB -0.570 41.476 42.059 -0.023 0.000 0.893 163 L HN 0.383 nan 8.230 nan 0.000 0.432 164 E N 0.185 120.376 120.200 -0.015 0.000 2.047 164 E HA -0.268 4.083 4.350 0.001 0.000 0.191 164 E C 2.201 178.794 176.600 -0.012 0.000 0.987 164 E CA 1.058 57.451 56.400 -0.013 0.000 0.799 164 E CB -0.020 29.672 29.700 -0.014 0.000 0.752 164 E HN 0.270 nan 8.360 nan 0.000 0.449 165 L N 0.812 122.028 121.223 -0.012 0.000 2.083 165 L HA -0.116 4.225 4.340 0.001 0.000 0.209 165 L C 2.194 179.059 176.870 -0.008 0.000 1.083 165 L CA 2.128 56.963 54.840 -0.009 0.000 0.752 165 L CB -0.650 41.405 42.059 -0.007 0.000 0.899 165 L HN 0.163 nan 8.230 nan 0.000 0.433 166 A N -0.586 122.227 122.820 -0.010 0.000 1.933 166 A HA -0.080 4.241 4.320 0.001 0.000 0.218 166 A C 2.332 179.903 177.584 -0.022 0.000 1.175 166 A CA 1.496 53.523 52.037 -0.015 0.000 0.628 166 A CB -1.538 17.451 19.000 -0.019 0.000 0.814 166 A HN 0.523 nan 8.150 nan 0.000 0.444 167 G N -0.816 107.973 108.800 -0.018 0.000 2.443 167 G HA2 -0.202 3.759 3.960 0.001 0.000 0.219 167 G HA3 -0.202 3.759 3.960 0.001 0.000 0.219 167 G C 1.445 176.335 174.900 -0.016 0.000 1.131 167 G CA 1.019 46.108 45.100 -0.018 0.000 0.775 167 G HN 0.672 nan 8.290 nan 0.000 0.547 168 E N 0.078 120.270 120.200 -0.013 0.000 2.158 168 E HA 0.026 4.376 4.350 0.001 0.000 0.191 168 E C 2.239 178.834 176.600 -0.009 0.000 0.982 168 E CA 1.003 57.397 56.400 -0.010 0.000 0.823 168 E CB -0.045 29.651 29.700 -0.008 0.000 0.766 168 E HN 0.651 nan 8.360 nan 0.000 0.468 169 I N -3.924 116.641 120.570 -0.009 0.000 4.730 169 I HA 0.441 4.612 4.170 0.001 0.000 0.332 169 I C 0.619 176.732 176.117 -0.007 0.000 1.299 169 I CA -0.449 60.849 61.300 -0.004 0.000 1.294 169 I CB 0.618 38.621 38.000 0.006 0.000 1.317 169 I HN -0.095 nan 8.210 nan 0.000 0.457 170 A N 1.466 124.273 122.820 -0.021 0.000 2.264 170 A HA 0.413 4.733 4.320 0.001 0.000 0.304 170 A C 0.243 177.775 177.584 -0.087 0.000 1.100 170 A CA -0.210 51.803 52.037 -0.039 0.000 0.839 170 A CB 0.447 19.419 19.000 -0.047 0.000 1.121 170 A HN 0.307 nan 8.150 nan 0.000 0.496 171 D N -0.203 120.115 120.400 -0.137 0.000 2.366 171 D HA 0.257 4.897 4.640 0.001 0.000 0.205 171 D C 0.691 176.715 176.300 -0.460 0.000 1.022 171 D CA 1.385 55.267 54.000 -0.197 0.000 0.868 171 D CB 0.653 41.393 40.800 -0.099 0.000 0.953 171 D HN 0.702 nan 8.370 nan 0.000 0.514 172 G N -0.246 108.158 108.800 -0.660 0.000 2.646 172 G HA2 0.468 4.428 3.960 0.001 0.000 0.291 172 G HA3 0.468 4.428 3.960 0.001 0.000 0.291 172 G C -1.697 172.977 174.900 -0.375 0.000 1.445 172 G CA -0.472 44.094 45.100 -0.890 0.000 0.814 172 G HN -0.080 nan 8.290 nan 0.000 0.495 173 V N 0.771 120.608 119.914 -0.128 0.000 2.525 173 V HA 0.476 4.596 4.120 0.001 0.000 0.299 173 V C -0.203 175.919 176.094 0.046 0.000 1.034 173 V CA -0.620 61.673 62.300 -0.010 0.000 0.863 173 V CB 1.536 33.357 31.823 -0.003 0.000 0.999 173 V HN 0.643 nan 8.190 nan 0.000 0.423 174 L N 5.995 127.198 121.223 -0.033 0.000 2.259 174 L HA 0.552 4.892 4.340 0.001 0.000 0.288 174 L C -0.527 176.288 176.870 -0.092 0.000 1.051 174 L CA -0.085 54.670 54.840 -0.142 0.000 0.824 174 L CB 0.769 42.521 42.059 -0.512 0.000 1.206 174 L HN 0.510 nan 8.230 nan 0.000 0.429 175 I N 2.957 123.566 120.570 0.065 0.000 2.339 175 I HA 0.163 4.334 4.170 0.001 0.000 0.290 175 I C 0.256 176.452 176.117 0.132 0.000 0.994 175 I CA -0.400 60.936 61.300 0.059 0.000 1.191 175 I CB 1.388 39.425 38.000 0.061 0.000 1.343 175 I HN 0.476 nan 8.210 nan 0.000 0.458 176 N N 5.689 124.426 118.700 0.062 0.000 2.971 176 N HA 0.415 5.156 4.740 0.001 0.000 0.294 176 N C -0.535 175.058 175.510 0.139 0.000 1.210 176 N CA 0.045 53.178 53.050 0.137 0.000 1.157 176 N CB 0.259 38.795 38.487 0.081 0.000 1.450 176 N HN 0.738 nan 8.380 nan 0.000 0.527 177 A N -0.456 122.491 122.820 0.211 0.000 2.588 177 A HA 0.721 5.042 4.320 0.001 0.000 0.290 177 A C 0.080 177.934 177.584 0.450 0.000 1.136 177 A CA -0.596 51.569 52.037 0.213 0.000 0.681 177 A CB 1.054 19.975 19.000 -0.131 0.000 1.282 177 A HN 0.223 nan 8.150 nan 0.000 0.421 178 S N -0.924 115.033 115.700 0.429 0.000 2.684 178 S HA 0.195 4.666 4.470 0.001 0.000 0.268 178 S C 0.039 174.841 174.600 0.337 0.000 1.075 178 S CA -0.106 58.317 58.200 0.372 0.000 1.184 178 S CB 0.003 63.333 63.200 0.217 0.000 1.129 178 S HN 0.753 nan 8.310 nan 0.000 0.630 179 H N 1.861 121.094 119.070 0.271 0.000 2.472 179 H HA 0.321 4.877 4.556 0.001 0.000 0.338 179 H C -2.431 173.101 175.328 0.341 0.000 1.133 179 H CA -1.791 54.380 56.048 0.205 0.000 1.216 179 H CB 2.076 31.890 29.762 0.087 0.000 1.497 179 H HN -0.168 nan 8.280 nan 0.000 0.500 180 P HA -0.165 nan 4.420 nan 0.000 0.216 180 P C 1.194 178.680 177.300 0.310 0.000 1.150 180 P CA 1.706 64.901 63.100 0.159 0.000 0.843 180 P CB 0.358 32.021 31.700 -0.062 0.000 0.787 181 K N -0.609 120.081 120.400 0.482 0.000 2.103 181 K HA -0.171 4.150 4.320 0.001 0.000 0.207 181 K C 1.596 178.279 176.600 0.138 0.000 1.048 181 K CA 1.593 58.028 56.287 0.246 0.000 0.930 181 K CB -0.592 31.970 32.500 0.103 0.000 0.716 181 K HN 0.238 nan 8.250 nan 0.000 0.444 182 D N 0.176 120.683 120.400 0.178 0.000 2.117 182 D HA -0.116 4.525 4.640 0.001 0.000 0.198 182 D C 1.730 177.936 176.300 -0.156 0.000 0.982 182 D CA 1.151 55.138 54.000 -0.022 0.000 0.828 182 D CB -0.231 40.526 40.800 -0.071 0.000 0.967 182 D HN 0.157 nan 8.370 nan 0.000 0.464 183 F N 1.157 121.161 119.950 0.090 0.000 2.558 183 F HA 0.030 4.558 4.527 0.001 0.000 0.298 183 F C 2.422 178.244 175.800 0.036 0.000 1.119 183 F CA 0.393 58.426 58.000 0.054 0.000 1.451 183 F CB -0.037 38.989 39.000 0.043 0.000 1.091 183 F HN -0.103 nan 8.300 nan 0.000 0.563 184 E N 0.260 120.562 120.200 0.170 0.000 2.072 184 E HA -0.151 4.200 4.350 0.001 0.000 0.191 184 E C 2.272 178.905 176.600 0.055 0.000 0.985 184 E CA 1.208 57.669 56.400 0.102 0.000 0.801 184 E CB -0.029 29.720 29.700 0.081 0.000 0.750 184 E HN 0.154 nan 8.360 nan 0.000 0.452 185 V N 0.861 120.790 119.914 0.024 0.000 2.358 185 V HA -0.229 3.892 4.120 0.001 0.000 0.246 185 V C 2.306 178.395 176.094 -0.008 0.000 1.047 185 V CA 1.708 64.006 62.300 -0.004 0.000 1.035 185 V CB -0.645 31.162 31.823 -0.028 0.000 0.658 185 V HN 0.393 nan 8.190 nan 0.000 0.452 186 A N -0.115 122.689 122.820 -0.026 0.000 1.877 186 A HA -0.173 4.148 4.320 0.001 0.000 0.216 186 A C 2.392 179.992 177.584 0.026 0.000 1.186 186 A CA 2.100 54.121 52.037 -0.026 0.000 0.620 186 A CB -0.771 18.176 19.000 -0.089 0.000 0.822 186 A HN 0.323 nan 8.150 nan 0.000 0.443 187 V N 0.231 120.186 119.914 0.068 0.000 2.392 187 V HA -0.227 3.893 4.120 0.001 0.000 0.249 187 V C 2.619 178.733 176.094 0.033 0.000 1.059 187 V CA 2.182 64.521 62.300 0.065 0.000 1.051 187 V CB -0.681 31.191 31.823 0.082 0.000 0.658 187 V HN 0.504 nan 8.190 nan 0.000 0.455 188 E N -0.369 119.846 120.200 0.025 0.000 2.072 188 E HA -0.180 4.170 4.350 0.001 0.000 0.191 188 E C 2.397 179.000 176.600 0.005 0.000 0.985 188 E CA 0.987 57.395 56.400 0.013 0.000 0.801 188 E CB -0.273 29.433 29.700 0.009 0.000 0.750 188 E HN 0.547 nan 8.360 nan 0.000 0.452 189 Q N 0.282 120.083 119.800 0.001 0.000 2.084 189 Q HA -0.078 4.262 4.340 0.001 0.000 0.202 189 Q C 2.478 178.476 176.000 -0.003 0.000 0.978 189 Q CA 0.841 56.641 55.803 -0.005 0.000 0.844 189 Q CB -0.394 28.337 28.738 -0.012 0.000 0.898 189 Q HN 0.382 nan 8.270 nan 0.000 0.426 190 I N 0.598 121.169 120.570 0.002 0.000 2.226 190 I HA -0.279 3.891 4.170 0.001 0.000 0.245 190 I C 2.534 178.651 176.117 -0.001 0.000 1.100 190 I CA 1.123 62.423 61.300 0.001 0.000 1.374 190 I CB -0.235 37.770 38.000 0.009 0.000 1.057 190 I HN 0.182 nan 8.210 nan 0.000 0.413 191 K N 1.266 121.668 120.400 0.004 0.000 2.057 191 K HA -0.214 4.106 4.320 0.001 0.000 0.207 191 K C 2.134 178.734 176.600 -0.001 0.000 1.049 191 K CA 1.501 57.789 56.287 0.002 0.000 0.931 191 K CB 0.066 32.569 32.500 0.006 0.000 0.714 191 K HN 0.129 nan 8.250 nan 0.000 0.440 192 K N -0.570 119.829 120.400 -0.002 0.000 2.057 192 K HA -0.107 4.213 4.320 0.001 0.000 0.207 192 K C 2.075 178.672 176.600 -0.006 0.000 1.049 192 K CA 1.533 57.818 56.287 -0.004 0.000 0.931 192 K CB -0.300 32.196 32.500 -0.005 0.000 0.714 192 K HN 0.328 nan 8.250 nan 0.000 0.440 193 G N 0.487 109.283 108.800 -0.007 0.000 2.408 193 G HA2 -0.239 3.722 3.960 0.001 0.000 0.217 193 G HA3 -0.239 3.722 3.960 0.001 0.000 0.217 193 G C 1.568 176.463 174.900 -0.008 0.000 1.150 193 G CA 0.867 45.962 45.100 -0.008 0.000 0.776 193 G HN 0.361 nan 8.290 nan 0.000 0.542 194 A N 0.913 123.728 122.820 -0.008 0.000 1.902 194 A HA -0.013 4.307 4.320 0.001 0.000 0.217 194 A C 2.158 179.738 177.584 -0.006 0.000 1.181 194 A CA 1.905 53.937 52.037 -0.008 0.000 0.623 194 A CB -0.358 18.637 19.000 -0.008 0.000 0.818 194 A HN 0.445 nan 8.150 nan 0.000 0.443 195 E N -0.656 119.541 120.200 -0.005 0.000 2.106 195 E HA -0.175 4.175 4.350 0.001 0.000 0.192 195 E C 2.024 178.621 176.600 -0.005 0.000 0.984 195 E CA 1.258 57.655 56.400 -0.004 0.000 0.806 195 E CB -0.104 29.594 29.700 -0.003 0.000 0.750 195 E HN 0.644 nan 8.360 nan 0.000 0.458 196 K N 0.694 121.091 120.400 -0.005 0.000 2.209 196 K HA -0.106 4.214 4.320 0.001 0.000 0.204 196 K C 1.607 178.204 176.600 -0.006 0.000 1.048 196 K CA 1.266 57.549 56.287 -0.006 0.000 0.940 196 K CB 0.061 32.557 32.500 -0.007 0.000 0.729 196 K HN 0.083 nan 8.250 nan 0.000 0.451 197 A N -0.558 122.259 122.820 -0.006 0.000 2.303 197 A HA 0.314 4.634 4.320 0.001 0.000 0.217 197 A C 1.296 178.876 177.584 -0.006 0.000 1.205 197 A CA 0.461 52.494 52.037 -0.006 0.000 0.875 197 A CB -0.006 18.990 19.000 -0.007 0.000 0.910 197 A HN 0.456 nan 8.150 nan 0.000 0.501 198 G N 0.160 108.957 108.800 -0.005 0.000 2.143 198 G HA2 -0.278 3.682 3.960 0.001 0.000 0.248 198 G HA3 -0.278 3.682 3.960 0.001 0.000 0.248 198 G C 0.124 175.021 174.900 -0.005 0.000 0.991 198 G CA 0.518 45.615 45.100 -0.004 0.000 0.689 198 G HN 1.012 nan 8.290 nan 0.000 0.522 199 R N -0.361 120.136 120.500 -0.006 0.000 2.643 199 R HA 0.677 5.018 4.340 0.001 0.000 0.272 199 R C -0.320 175.976 176.300 -0.006 0.000 0.995 199 R CA -0.891 55.205 56.100 -0.006 0.000 1.032 199 R CB 0.774 31.069 30.300 -0.008 0.000 1.126 199 R HN 0.029 nan 8.270 nan 0.000 0.505 200 D N 2.164 122.561 120.400 -0.005 0.000 2.382 200 D HA 0.068 4.709 4.640 0.001 0.000 0.259 200 D C -1.320 174.976 176.300 -0.007 0.000 1.224 200 D CA -2.243 51.754 54.000 -0.004 0.000 0.894 200 D CB 1.032 41.831 40.800 -0.003 0.000 1.127 200 D HN 0.379 nan 8.370 nan 0.000 0.487 201 P HA -0.169 nan 4.420 nan 0.000 0.221 201 P C 0.890 178.185 177.300 -0.008 0.000 1.145 201 P CA 0.818 63.913 63.100 -0.007 0.000 0.795 201 P CB -0.002 31.697 31.700 -0.003 0.000 0.775 202 S N -1.302 114.394 115.700 -0.005 0.000 2.660 202 S HA 0.012 4.482 4.470 0.001 0.000 0.223 202 S C 1.670 176.266 174.600 -0.008 0.000 0.963 202 S CA 0.194 58.391 58.200 -0.005 0.000 0.932 202 S CB -0.774 62.425 63.200 -0.001 0.000 0.775 202 S HN 0.199 nan 8.310 nan 0.000 0.531 203 E N 0.822 121.014 120.200 -0.013 0.000 2.170 203 E HA 0.055 4.406 4.350 0.001 0.000 0.191 203 E C 0.760 177.338 176.600 -0.037 0.000 0.981 203 E CA 0.532 56.922 56.400 -0.017 0.000 0.830 203 E CB 0.285 29.976 29.700 -0.016 0.000 0.775 203 E HN 0.550 nan 8.360 nan 0.000 0.470 204 V N 1.519 121.404 119.914 -0.049 0.000 2.488 204 V HA 0.086 4.206 4.120 0.001 0.000 0.277 204 V C -0.427 175.616 176.094 -0.085 0.000 1.046 204 V CA -0.605 61.641 62.300 -0.090 0.000 0.986 204 V CB 1.352 33.125 31.823 -0.083 0.000 0.989 204 V HN -0.061 nan 8.190 nan 0.000 0.475 205 D N 5.403 125.716 120.400 -0.146 0.000 2.416 205 D HA 0.144 4.785 4.640 0.001 0.000 0.240 205 D C 0.017 176.299 176.300 -0.030 0.000 1.250 205 D CA 0.059 54.022 54.000 -0.062 0.000 0.967 205 D CB 0.456 41.254 40.800 -0.002 0.000 1.059 205 D HN 0.525 nan 8.370 nan 0.000 0.512 206 V N 4.190 124.104 119.914 0.001 0.000 2.403 206 V HA 0.170 4.290 4.120 0.001 0.000 0.265 206 V C 0.969 177.097 176.094 0.055 0.000 1.034 206 V CA -0.073 62.253 62.300 0.043 0.000 1.036 206 V CB 0.426 32.283 31.823 0.056 0.000 1.032 206 V HN 0.608 nan 8.190 nan 0.000 0.478 207 T N 3.763 118.382 114.554 0.109 0.000 2.829 207 T HA 0.718 5.069 4.350 0.001 0.000 0.280 207 T C -0.187 174.610 174.700 0.160 0.000 0.999 207 T CA -0.336 61.818 62.100 0.090 0.000 0.983 207 T CB 1.616 70.561 68.868 0.129 0.000 0.968 207 T HN 0.871 nan 8.240 nan 0.000 0.446 208 A N 4.138 126.984 122.820 0.043 0.000 2.343 208 A HA 0.445 4.766 4.320 0.001 0.000 0.305 208 A C -0.681 177.031 177.584 0.214 0.000 1.308 208 A CA -0.519 51.621 52.037 0.172 0.000 0.949 208 A CB -0.459 18.433 19.000 -0.180 0.000 1.148 208 A HN 0.893 nan 8.150 nan 0.000 0.545 209 Y N 3.113 123.484 120.300 0.117 0.000 2.632 209 Y HA 0.437 4.987 4.550 0.001 0.000 0.336 209 Y C 0.713 176.677 175.900 0.106 0.000 1.237 209 Y CA 0.028 58.144 58.100 0.025 0.000 1.595 209 Y CB -0.098 38.328 38.460 -0.057 0.000 1.508 209 Y HN 0.785 nan 8.280 nan 0.000 0.480 210 A N 2.759 125.656 122.820 0.128 0.000 2.282 210 A HA 0.458 4.779 4.320 0.001 0.000 0.319 210 A C -0.686 176.988 177.584 0.151 0.000 1.121 210 A CA -0.681 51.471 52.037 0.191 0.000 0.836 210 A CB 0.366 19.514 19.000 0.247 0.000 1.146 210 A HN 0.756 nan 8.150 nan 0.000 0.494 211 C N 1.740 121.143 119.300 0.171 0.000 2.482 211 C HA 0.676 5.137 4.460 0.001 0.000 0.378 211 C C -0.522 174.576 174.990 0.179 0.000 1.284 211 C CA -0.386 58.717 59.018 0.142 0.000 1.826 211 C CB -2.019 25.799 27.740 0.130 0.000 2.473 211 C HN 0.577 nan 8.230 nan 0.000 0.562 212 F N 4.864 124.815 119.950 0.002 0.000 2.540 212 F HA 0.603 5.130 4.527 0.000 0.000 0.317 212 F C 0.018 175.820 175.800 0.004 0.000 1.104 212 F CA 0.054 58.059 58.000 0.009 0.000 0.913 212 F CB 1.749 40.749 39.000 0.001 0.000 1.170 212 F HN 0.597 nan 8.300 nan 0.000 0.450 213 S N 7.335 122.981 115.700 -0.090 0.000 2.706 213 S HA 0.554 5.025 4.470 0.001 0.000 0.270 213 S C -1.582 172.966 174.600 -0.088 0.000 1.163 213 S CA -0.495 57.704 58.200 -0.002 0.000 1.042 213 S CB 0.545 63.739 63.200 -0.011 0.000 1.079 213 S HN 0.695 nan 8.310 nan 0.000 0.474 214 I N 3.942 124.537 120.570 0.042 0.000 2.646 214 I HA 0.701 4.871 4.170 0.001 0.000 0.299 214 I C -1.539 174.607 176.117 0.048 0.000 1.036 214 I CA -0.286 61.032 61.300 0.029 0.000 1.074 214 I CB 1.627 39.727 38.000 0.165 0.000 1.258 214 I HN 0.693 nan 8.210 nan 0.000 0.430 215 D N 4.689 125.103 120.400 0.024 0.000 2.720 215 D HA 0.140 4.780 4.640 0.001 0.000 0.239 215 D C -0.326 175.983 176.300 0.015 0.000 1.218 215 D CA -0.455 53.560 54.000 0.025 0.000 0.748 215 D CB 2.035 42.846 40.800 0.019 0.000 1.387 215 D HN 0.527 nan 8.370 nan 0.000 0.438 216 K N 0.031 120.441 120.400 0.017 0.000 2.209 216 K HA -0.110 4.211 4.320 0.001 0.000 0.204 216 K C 0.337 176.941 176.600 0.006 0.000 1.048 216 K CA 0.790 57.084 56.287 0.011 0.000 0.940 216 K CB 0.075 32.583 32.500 0.012 0.000 0.729 216 K HN 0.201 nan 8.250 nan 0.000 0.451 217 D N 0.516 120.920 120.400 0.007 0.000 2.412 217 D HA 0.064 4.705 4.640 0.001 0.000 0.224 217 D C -1.666 174.635 176.300 0.001 0.000 1.093 217 D CA -2.667 51.336 54.000 0.005 0.000 0.850 217 D CB 1.394 42.198 40.800 0.007 0.000 1.046 217 D HN -0.119 nan 8.370 nan 0.000 0.507 218 P HA -0.197 nan 4.420 nan 0.000 0.218 218 P C 1.461 178.757 177.300 -0.007 0.000 1.148 218 P CA 0.642 63.736 63.100 -0.010 0.000 0.822 218 P CB 0.373 32.067 31.700 -0.012 0.000 0.784 219 V N -0.407 119.506 119.914 -0.001 0.000 2.667 219 V HA -0.088 4.033 4.120 0.001 0.000 0.252 219 V C 2.448 178.545 176.094 0.006 0.000 1.065 219 V CA 1.753 64.054 62.300 0.003 0.000 1.083 219 V CB -1.083 30.744 31.823 0.005 0.000 0.692 219 V HN -0.074 nan 8.190 nan 0.000 0.468 220 K N 0.079 120.482 120.400 0.006 0.000 2.097 220 K HA 0.071 4.391 4.320 0.001 0.000 0.205 220 K C 2.258 178.863 176.600 0.007 0.000 1.050 220 K CA 1.420 57.712 56.287 0.009 0.000 0.938 220 K CB -0.415 32.091 32.500 0.010 0.000 0.718 220 K HN 0.619 nan 8.250 nan 0.000 0.442 221 A N 0.558 123.378 122.820 0.001 0.000 1.855 221 A HA -0.133 4.187 4.320 0.001 0.000 0.215 221 A C 2.250 179.830 177.584 -0.007 0.000 1.191 221 A CA 1.811 53.844 52.037 -0.006 0.000 0.613 221 A CB -0.936 18.050 19.000 -0.023 0.000 0.829 221 A HN 0.224 nan 8.150 nan 0.000 0.442 222 V N -1.063 118.847 119.914 -0.006 0.000 2.427 222 V HA -0.218 3.903 4.120 0.001 0.000 0.248 222 V C 1.811 177.915 176.094 0.016 0.000 1.051 222 V CA 2.403 64.704 62.300 0.002 0.000 1.048 222 V CB -1.142 30.683 31.823 0.003 0.000 0.666 222 V HN 0.467 nan 8.190 nan 0.000 0.456 223 N N 1.755 120.465 118.700 0.017 0.000 2.166 223 N HA -0.057 4.683 4.740 0.001 0.000 0.186 223 N C 1.902 177.427 175.510 0.026 0.000 1.019 223 N CA 1.976 55.041 53.050 0.024 0.000 0.856 223 N CB -0.582 37.918 38.487 0.021 0.000 0.993 223 N HN 0.680 nan 8.380 nan 0.000 0.426 224 A N 0.301 123.133 122.820 0.019 0.000 2.121 224 A HA 0.172 4.493 4.320 0.001 0.000 0.218 224 A C 2.112 179.711 177.584 0.026 0.000 1.154 224 A CA 1.509 53.556 52.037 0.018 0.000 0.679 224 A CB -0.235 18.774 19.000 0.016 0.000 0.795 224 A HN 0.314 nan 8.150 nan 0.000 0.458 225 A N -0.682 122.157 122.820 0.031 0.000 2.169 225 A HA 0.181 4.501 4.320 0.001 0.000 0.210 225 A C 1.874 179.499 177.584 0.068 0.000 1.168 225 A CA 0.790 52.854 52.037 0.044 0.000 0.813 225 A CB -0.123 18.896 19.000 0.032 0.000 0.861 225 A HN 0.436 nan 8.150 nan 0.000 0.481 226 K N 0.299 120.739 120.400 0.068 0.000 2.020 226 K HA -0.200 4.120 4.320 0.001 0.000 0.212 226 K C 2.001 178.679 176.600 0.130 0.000 1.050 226 K CA 2.069 58.409 56.287 0.088 0.000 0.929 226 K CB -0.646 31.901 32.500 0.078 0.000 0.714 226 K HN 0.504 nan 8.250 nan 0.000 0.443 227 V N -1.229 118.773 119.914 0.148 0.000 2.295 227 V HA -0.211 3.909 4.120 0.001 0.000 0.246 227 V C 2.156 178.436 176.094 0.310 0.000 1.049 227 V CA 1.685 64.136 62.300 0.251 0.000 1.024 227 V CB -0.971 30.966 31.823 0.191 0.000 0.648 227 V HN 0.031 nan 8.190 nan 0.000 0.447 228 V N 0.153 120.173 119.914 0.176 0.000 2.343 228 V HA -0.201 3.919 4.120 0.001 0.000 0.247 228 V C 2.725 178.927 176.094 0.180 0.000 1.051 228 V CA 2.073 64.466 62.300 0.156 0.000 1.036 228 V CB -0.620 31.245 31.823 0.070 0.000 0.654 228 V HN 0.459 nan 8.190 nan 0.000 0.451 229 V N 0.280 120.279 119.914 0.141 0.000 2.407 229 V HA -0.271 3.849 4.120 0.001 0.000 0.248 229 V C 2.688 178.823 176.094 0.068 0.000 1.055 229 V CA 1.913 64.282 62.300 0.116 0.000 1.049 229 V CB -1.075 30.827 31.823 0.132 0.000 0.662 229 V HN 0.568 nan 8.190 nan 0.000 0.455 230 A N -0.215 122.667 122.820 0.103 0.000 1.865 230 A HA -0.222 4.099 4.320 0.001 0.000 0.217 230 A C 2.021 179.560 177.584 -0.074 0.000 1.191 230 A CA 2.056 54.098 52.037 0.009 0.000 0.623 230 A CB -0.833 18.182 19.000 0.025 0.000 0.826 230 A HN 0.460 nan 8.150 nan 0.000 0.444 231 F N -0.004 119.937 119.950 -0.014 0.000 2.202 231 F HA -0.138 4.389 4.527 0.001 0.000 0.301 231 F C 2.135 177.881 175.800 -0.090 0.000 1.082 231 F CA 1.365 59.345 58.000 -0.033 0.000 1.313 231 F CB -0.413 38.583 39.000 -0.006 0.000 1.024 231 F HN 0.138 nan 8.300 nan 0.000 0.495 232 I N -1.036 119.558 120.570 0.040 0.000 2.179 232 I HA -0.268 3.903 4.170 0.001 0.000 0.242 232 I C 2.299 178.212 176.117 -0.341 0.000 1.088 232 I CA 0.940 62.159 61.300 -0.136 0.000 1.357 232 I CB -0.657 37.242 38.000 -0.168 0.000 1.051 232 I HN -0.118 nan 8.210 nan 0.000 0.409 233 V N 1.112 120.784 119.914 -0.403 0.000 2.343 233 V HA -0.315 3.805 4.120 0.001 0.000 0.247 233 V C 2.732 178.686 176.094 -0.234 0.000 1.051 233 V CA 2.003 64.053 62.300 -0.416 0.000 1.036 233 V CB -1.006 30.679 31.823 -0.231 0.000 0.654 233 V HN 0.512 nan 8.190 nan 0.000 0.451 234 A N 0.217 122.921 122.820 -0.193 0.000 1.940 234 A HA -0.119 4.201 4.320 0.001 0.000 0.219 234 A C 2.176 179.687 177.584 -0.121 0.000 1.176 234 A CA 1.996 53.932 52.037 -0.169 0.000 0.631 234 A CB -0.812 18.041 19.000 -0.244 0.000 0.814 234 A HN 0.595 nan 8.150 nan 0.000 0.446 235 G N -1.209 107.527 108.800 -0.108 0.000 3.233 235 G HA2 0.344 4.304 3.960 0.001 0.000 0.234 235 G HA3 0.344 4.304 3.960 0.001 0.000 0.234 235 G C 0.245 175.100 174.900 -0.076 0.000 1.137 235 G CA 0.331 45.390 45.100 -0.068 0.000 0.763 235 G HN 0.331 nan 8.290 nan 0.000 0.549 236 S N 2.676 118.303 115.700 -0.123 0.000 2.505 236 S HA 0.366 4.837 4.470 0.001 0.000 0.276 236 S C -2.071 172.510 174.600 -0.032 0.000 1.274 236 S CA -0.786 57.357 58.200 -0.095 0.000 1.053 236 S CB 1.640 64.734 63.200 -0.176 0.000 0.919 236 S HN 0.194 nan 8.310 nan 0.000 0.490 237 P HA 0.144 nan 4.420 nan 0.000 0.269 237 P C 0.012 177.325 177.300 0.020 0.000 1.209 237 P CA -0.253 62.853 63.100 0.009 0.000 0.776 237 P CB 0.618 32.326 31.700 0.015 0.000 0.876 238 D N 1.372 121.780 120.400 0.013 0.000 2.170 238 D HA -0.199 4.441 4.640 0.001 0.000 0.193 238 D C 1.888 178.203 176.300 0.024 0.000 1.004 238 D CA 1.240 55.250 54.000 0.017 0.000 0.860 238 D CB -0.618 40.187 40.800 0.008 0.000 0.931 238 D HN 0.328 nan 8.370 nan 0.000 0.448 239 L N 0.087 121.319 121.223 0.016 0.000 2.013 239 L HA -0.241 4.100 4.340 0.001 0.000 0.212 239 L C 2.267 179.145 176.870 0.015 0.000 1.073 239 L CA 1.167 56.011 54.840 0.007 0.000 0.753 239 L CB -0.097 41.962 42.059 0.001 0.000 0.890 239 L HN -0.015 nan 8.230 nan 0.000 0.432 240 V N -0.387 119.558 119.914 0.052 0.000 2.270 240 V HA -0.312 3.808 4.120 0.001 0.000 0.245 240 V C 2.360 178.570 176.094 0.193 0.000 1.043 240 V CA 1.874 64.243 62.300 0.115 0.000 1.014 240 V CB -0.529 31.407 31.823 0.189 0.000 0.645 240 V HN 0.379 nan 8.190 nan 0.000 0.447 241 L N -0.262 121.081 121.223 0.201 0.000 2.043 241 L HA -0.276 4.065 4.340 0.001 0.000 0.212 241 L C 2.598 179.544 176.870 0.127 0.000 1.075 241 L CA 1.929 56.908 54.840 0.233 0.000 0.752 241 L CB -0.595 41.546 42.059 0.136 0.000 0.891 241 L HN 0.409 nan 8.230 nan 0.000 0.432 242 E N 0.069 120.301 120.200 0.053 0.000 2.033 242 E HA -0.299 4.052 4.350 0.001 0.000 0.199 242 E C 2.297 178.866 176.600 -0.052 0.000 1.011 242 E CA 1.531 57.932 56.400 0.002 0.000 0.815 242 E CB -0.111 29.583 29.700 -0.010 0.000 0.755 242 E HN 0.229 nan 8.360 nan 0.000 0.451 243 R N -0.245 120.184 120.500 -0.119 0.000 2.154 243 R HA -0.189 4.152 4.340 0.001 0.000 0.248 243 R C 1.153 177.196 176.300 -0.427 0.000 1.155 243 R CA 1.603 57.536 56.100 -0.279 0.000 0.979 243 R CB -0.139 29.936 30.300 -0.375 0.000 0.869 243 R HN 0.370 nan 8.270 nan 0.000 0.452 244 H N -1.329 117.674 119.070 -0.111 0.000 2.520 244 H HA 0.168 4.725 4.556 0.001 0.000 0.284 244 H C 0.613 175.870 175.328 -0.119 0.000 1.037 244 H CA 0.615 56.543 56.048 -0.199 0.000 1.168 244 H CB 0.835 30.398 29.762 -0.333 0.000 1.497 244 H HN 0.481 nan 8.280 nan 0.000 0.547 245 G N 1.874 110.674 108.800 -0.000 0.000 2.314 245 G HA2 -0.267 3.693 3.960 0.001 0.000 0.292 245 G HA3 -0.267 3.693 3.960 0.001 0.000 0.292 245 G C -0.035 174.886 174.900 0.035 0.000 1.059 245 G CA 0.097 45.201 45.100 0.008 0.000 0.982 245 G HN 0.389 nan 8.290 nan 0.000 0.505 246 I N 0.496 121.106 120.570 0.067 0.000 2.382 246 I HA 0.241 4.411 4.170 0.001 0.000 0.286 246 I C -2.059 174.096 176.117 0.063 0.000 1.002 246 I CA -2.509 58.840 61.300 0.082 0.000 1.135 246 I CB 2.106 40.200 38.000 0.157 0.000 1.288 246 I HN -0.126 nan 8.210 nan 0.000 0.448 247 P HA -0.117 nan 4.420 nan 0.000 0.255 247 P C 0.937 178.252 177.300 0.025 0.000 1.161 247 P CA 0.356 63.471 63.100 0.025 0.000 0.768 247 P CB 0.546 32.256 31.700 0.016 0.000 0.746 248 V N 4.574 124.500 119.914 0.020 0.000 2.688 248 V HA -0.249 3.872 4.120 0.001 0.000 0.256 248 V C 1.866 177.960 176.094 0.000 0.000 1.084 248 V CA 2.273 64.581 62.300 0.014 0.000 1.103 248 V CB -0.859 30.970 31.823 0.009 0.000 0.688 248 V HN 0.647 nan 8.190 nan 0.000 0.480 249 E N 0.536 120.735 120.200 -0.002 0.000 2.204 249 E HA -0.131 4.219 4.350 0.001 0.000 0.194 249 E C 2.093 178.684 176.600 -0.016 0.000 0.989 249 E CA 1.274 57.668 56.400 -0.010 0.000 0.824 249 E CB -0.548 29.147 29.700 -0.008 0.000 0.756 249 E HN 0.614 nan 8.360 nan 0.000 0.477 250 A N 2.173 124.988 122.820 -0.008 0.000 2.019 250 A HA -0.205 4.116 4.320 0.001 0.000 0.219 250 A C 2.188 179.753 177.584 -0.032 0.000 1.164 250 A CA 1.694 53.723 52.037 -0.013 0.000 0.644 250 A CB -0.577 18.427 19.000 0.006 0.000 0.805 250 A HN 0.290 nan 8.150 nan 0.000 0.449 251 K N 0.130 120.509 120.400 -0.033 0.000 2.057 251 K HA -0.127 4.193 4.320 0.001 0.000 0.207 251 K C 2.052 178.609 176.600 -0.072 0.000 1.049 251 K CA 1.772 58.024 56.287 -0.058 0.000 0.931 251 K CB -0.170 32.301 32.500 -0.049 0.000 0.714 251 K HN 0.469 nan 8.250 nan 0.000 0.440 252 S N 0.860 116.527 115.700 -0.056 0.000 2.371 252 S HA -0.158 4.312 4.470 0.001 0.000 0.224 252 S C 1.957 176.516 174.600 -0.069 0.000 1.029 252 S CA 0.984 59.149 58.200 -0.059 0.000 0.978 252 S CB -0.308 62.866 63.200 -0.043 0.000 0.833 252 S HN 0.380 nan 8.310 nan 0.000 0.466 253 Q N 0.543 120.307 119.800 -0.060 0.000 2.096 253 Q HA -0.074 4.266 4.340 0.001 0.000 0.204 253 Q C 2.064 178.012 176.000 -0.088 0.000 0.982 253 Q CA 1.393 57.159 55.803 -0.062 0.000 0.850 253 Q CB -0.226 28.485 28.738 -0.046 0.000 0.901 253 Q HN 0.538 nan 8.270 nan 0.000 0.422 254 I N -0.764 119.747 120.570 -0.099 0.000 2.406 254 I HA -0.122 4.048 4.170 0.001 0.000 0.249 254 I C 2.199 178.200 176.117 -0.193 0.000 1.122 254 I CA 0.793 62.010 61.300 -0.138 0.000 1.431 254 I CB -0.382 37.540 38.000 -0.129 0.000 1.087 254 I HN 0.298 nan 8.210 nan 0.000 0.424 255 G N 0.687 109.385 108.800 -0.169 0.000 2.422 255 G HA2 -0.235 3.725 3.960 0.001 0.000 0.218 255 G HA3 -0.235 3.725 3.960 0.001 0.000 0.218 255 G C 1.835 176.632 174.900 -0.172 0.000 1.146 255 G CA 0.861 45.849 45.100 -0.186 0.000 0.769 255 G HN 0.468 nan 8.290 nan 0.000 0.547 256 A N 1.524 124.262 122.820 -0.136 0.000 1.835 256 A HA 0.207 4.527 4.320 0.001 0.000 0.215 256 A C 2.887 180.377 177.584 -0.156 0.000 1.199 256 A CA 2.657 54.622 52.037 -0.120 0.000 0.615 256 A CB -1.200 17.745 19.000 -0.092 0.000 0.838 256 A HN 0.964 nan 8.150 nan 0.000 0.444 257 A N -0.411 122.307 122.820 -0.170 0.000 1.958 257 A HA -0.180 4.140 4.320 0.001 0.000 0.221 257 A C 2.124 179.503 177.584 -0.341 0.000 1.178 257 A CA 1.837 53.744 52.037 -0.216 0.000 0.642 257 A CB -0.713 18.173 19.000 -0.189 0.000 0.816 257 A HN 0.550 nan 8.150 nan 0.000 0.453 258 I N -0.802 119.551 120.570 -0.361 0.000 2.353 258 I HA -0.209 3.962 4.170 0.001 0.000 0.248 258 I C 2.936 178.870 176.117 -0.304 0.000 1.119 258 I CA 0.836 61.861 61.300 -0.458 0.000 1.417 258 I CB -0.311 37.377 38.000 -0.521 0.000 1.078 258 I HN 0.366 nan 8.210 nan 0.000 0.421 259 A N 1.016 123.711 122.820 -0.209 0.000 1.902 259 A HA -0.211 4.109 4.320 0.001 0.000 0.217 259 A C 2.193 179.708 177.584 -0.115 0.000 1.181 259 A CA 1.608 53.572 52.037 -0.122 0.000 0.623 259 A CB -0.386 18.556 19.000 -0.096 0.000 0.818 259 A HN 0.327 nan 8.150 nan 0.000 0.443 260 K N -1.363 118.947 120.400 -0.150 0.000 2.459 260 K HA 0.214 4.535 4.320 0.001 0.000 0.193 260 K C 1.026 177.530 176.600 -0.160 0.000 1.030 260 K CA 0.469 56.681 56.287 -0.124 0.000 1.026 260 K CB -0.099 32.333 32.500 -0.113 0.000 0.809 260 K HN 0.662 nan 8.250 nan 0.000 0.504 261 G N 2.649 111.266 108.800 -0.304 0.000 2.179 261 G HA2 -0.274 3.687 3.960 0.001 0.000 0.257 261 G HA3 -0.274 3.687 3.960 0.001 0.000 0.257 261 G C -0.260 174.347 174.900 -0.489 0.000 1.010 261 G CA 0.439 45.263 45.100 -0.461 0.000 0.736 261 G HN 0.404 nan 8.290 nan 0.000 0.513 262 D N -0.259 119.884 120.400 -0.428 0.000 2.688 262 D HA 0.381 5.022 4.640 0.001 0.000 0.228 262 D C 1.424 177.582 176.300 -0.237 0.000 1.116 262 D CA -0.816 53.048 54.000 -0.227 0.000 1.023 262 D CB -0.803 39.907 40.800 -0.150 0.000 1.100 262 D HN 0.303 nan 8.370 nan 0.000 0.487 263 F N -0.037 119.922 119.950 0.015 0.000 2.408 263 F HA 0.064 4.592 4.527 0.001 0.000 0.300 263 F C 2.544 178.354 175.800 0.018 0.000 1.090 263 F CA 0.626 58.641 58.000 0.025 0.000 1.427 263 F CB -0.035 38.993 39.000 0.046 0.000 1.070 263 F HN 0.363 nan 8.300 nan 0.000 0.549 264 G N -0.202 108.683 108.800 0.141 0.000 2.422 264 G HA2 -0.138 3.823 3.960 0.001 0.000 0.218 264 G HA3 -0.138 3.823 3.960 0.001 0.000 0.218 264 G C 1.859 176.788 174.900 0.050 0.000 1.140 264 G CA 0.754 45.908 45.100 0.089 0.000 0.775 264 G HN 0.429 nan 8.290 nan 0.000 0.545 265 A N 0.481 123.310 122.820 0.016 0.000 1.872 265 A HA 0.187 4.507 4.320 0.001 0.000 0.214 265 A C 2.300 179.889 177.584 0.008 0.000 1.187 265 A CA 1.081 53.115 52.037 -0.005 0.000 0.614 265 A CB -0.367 18.608 19.000 -0.042 0.000 0.826 265 A HN 0.242 nan 8.150 nan 0.000 0.442 266 L N -0.589 120.644 121.223 0.017 0.000 2.013 266 L HA -0.200 4.140 4.340 0.001 0.000 0.212 266 L C 2.623 179.532 176.870 0.065 0.000 1.073 266 L CA 1.820 56.686 54.840 0.044 0.000 0.753 266 L CB -0.923 41.197 42.059 0.102 0.000 0.890 266 L HN 0.325 nan 8.230 nan 0.000 0.432 267 M N -1.234 118.417 119.600 0.085 0.000 2.254 267 M HA 0.025 4.505 4.480 0.001 0.000 0.265 267 M C 2.144 178.472 176.300 0.047 0.000 1.066 267 M CA 1.326 56.668 55.300 0.070 0.000 1.123 267 M CB -1.753 30.893 32.600 0.077 0.000 1.388 267 M HN 0.339 nan 8.290 nan 0.000 0.425 268 G N -0.715 108.108 108.800 0.040 0.000 2.679 268 G HA2 0.189 4.150 3.960 0.001 0.000 0.212 268 G HA3 0.189 4.150 3.960 0.001 0.000 0.212 268 G C 1.217 176.129 174.900 0.019 0.000 1.137 268 G CA 0.963 46.078 45.100 0.026 0.000 0.787 268 G HN 0.620 nan 8.290 nan 0.000 0.534 269 G N -1.033 107.779 108.800 0.020 0.000 3.246 269 G HA2 -0.164 3.797 3.960 0.001 0.000 0.218 269 G HA3 -0.164 3.797 3.960 0.001 0.000 0.218 269 G C 0.988 175.896 174.900 0.013 0.000 0.978 269 G CA 0.279 45.389 45.100 0.015 0.000 0.825 269 G HN 0.115 nan 8.290 nan 0.000 0.546 270 L N 1.592 122.820 121.223 0.008 0.000 2.042 270 L HA 0.167 4.508 4.340 0.001 0.000 0.210 270 L C 1.659 178.535 176.870 0.011 0.000 1.076 270 L CA 1.494 56.334 54.840 -0.001 0.000 0.749 270 L CB -0.444 41.605 42.059 -0.018 0.000 0.893 270 L HN 0.138 nan 8.230 nan 0.000 0.432 271 V N 0.919 120.848 119.914 0.024 0.000 2.370 271 V HA 0.140 4.261 4.120 0.001 0.000 0.257 271 V C 0.682 176.800 176.094 0.040 0.000 1.064 271 V CA -0.203 62.121 62.300 0.040 0.000 0.975 271 V CB -0.157 31.699 31.823 0.054 0.000 1.067 271 V HN 0.473 nan 8.190 nan 0.000 0.485 272 T N 4.082 118.661 114.554 0.042 0.000 2.882 272 T HA 0.321 4.671 4.350 0.001 0.000 0.287 272 T C -1.105 173.615 174.700 0.033 0.000 1.014 272 T CA -1.806 60.314 62.100 0.033 0.000 1.049 272 T CB 1.575 70.461 68.868 0.030 0.000 1.001 272 T HN 0.438 nan 8.240 nan 0.000 0.525 273 P HA -0.110 nan 4.420 nan 0.000 0.221 273 P C 1.085 178.388 177.300 0.007 0.000 1.145 273 P CA 1.080 64.189 63.100 0.015 0.000 0.795 273 P CB 0.160 31.865 31.700 0.009 0.000 0.775 274 Q N -0.765 119.039 119.800 0.007 0.000 2.123 274 Q HA 0.008 4.348 4.340 0.001 0.000 0.199 274 Q C 2.472 178.449 176.000 -0.038 0.000 0.966 274 Q CA 1.438 57.232 55.803 -0.016 0.000 0.845 274 Q CB -0.738 27.997 28.738 -0.005 0.000 0.907 274 Q HN 0.256 nan 8.270 nan 0.000 0.439 275 M N -0.439 119.184 119.600 0.039 0.000 2.132 275 M HA -0.124 4.357 4.480 0.001 0.000 0.263 275 M C 1.927 178.298 176.300 0.118 0.000 1.065 275 M CA 1.353 56.742 55.300 0.148 0.000 1.122 275 M CB -0.230 32.493 32.600 0.205 0.000 1.365 275 M HN 0.190 nan 8.290 nan 0.000 0.411 276 I N 0.251 120.860 120.570 0.065 0.000 2.252 276 I HA -0.273 3.897 4.170 0.001 0.000 0.245 276 I C 2.509 178.623 176.117 -0.005 0.000 1.102 276 I CA 1.532 62.862 61.300 0.049 0.000 1.385 276 I CB -0.333 37.687 38.000 0.033 0.000 1.064 276 I HN 0.358 nan 8.210 nan 0.000 0.414 277 E N 1.519 121.695 120.200 -0.040 0.000 2.204 277 E HA -0.166 4.184 4.350 0.001 0.000 0.194 277 E C 1.941 178.483 176.600 -0.097 0.000 0.989 277 E CA 1.423 57.797 56.400 -0.044 0.000 0.824 277 E CB -0.003 29.684 29.700 -0.021 0.000 0.756 277 E HN 0.422 nan 8.360 nan 0.000 0.477 278 A N -0.459 122.150 122.820 -0.352 0.000 2.044 278 A HA 0.187 4.508 4.320 0.001 0.000 0.213 278 A C 1.173 178.214 177.584 -0.905 0.000 1.169 278 A CA 0.221 51.745 52.037 -0.856 0.000 0.724 278 A CB -0.154 17.883 19.000 -1.605 0.000 0.840 278 A HN 0.337 nan 8.150 nan 0.000 0.463 279 F N 0.400 120.275 119.950 -0.125 0.000 2.668 279 F HA 0.291 4.818 4.527 0.001 0.000 0.301 279 F C 0.736 176.543 175.800 0.011 0.000 1.106 279 F CA 0.349 58.318 58.000 -0.053 0.000 1.289 279 F CB 0.607 39.580 39.000 -0.046 0.000 1.006 279 F HN 0.190 nan 8.300 nan 0.000 0.535 280 S N -0.334 115.431 115.700 0.109 0.000 2.587 280 S HA 0.628 5.099 4.470 0.001 0.000 0.269 280 S C -1.123 173.473 174.600 -0.008 0.000 1.154 280 S CA -0.843 57.402 58.200 0.075 0.000 0.824 280 S CB 1.471 64.708 63.200 0.063 0.000 1.118 280 S HN 0.093 nan 8.310 nan 0.000 0.462 281 I N 2.063 122.581 120.570 -0.086 0.000 2.388 281 I HA 0.507 4.678 4.170 0.001 0.000 0.281 281 I C 0.010 175.869 176.117 -0.431 0.000 1.046 281 I CA -0.506 60.653 61.300 -0.234 0.000 1.187 281 I CB 0.501 38.336 38.000 -0.276 0.000 1.351 281 I HN 0.987 nan 8.210 nan 0.000 0.472 282 C N 3.281 122.420 119.300 -0.268 0.000 3.291 282 C HA 1.042 5.502 4.460 0.001 0.000 0.316 282 C C 0.325 175.217 174.990 -0.163 0.000 1.391 282 C CA 0.261 59.124 59.018 -0.258 0.000 1.394 282 C CB 1.256 28.903 27.740 -0.154 0.000 1.744 282 C HN 1.043 nan 8.230 nan 0.000 0.461 283 G N 1.284 110.006 108.800 -0.130 0.000 2.225 283 G HA2 0.456 4.417 3.960 0.001 0.000 0.203 283 G HA3 0.456 4.417 3.960 0.001 0.000 0.203 283 G C -0.280 174.584 174.900 -0.061 0.000 1.335 283 G CA 0.567 45.621 45.100 -0.076 0.000 1.183 283 G HN 2.233 nan 8.290 nan 0.000 0.488 284 T N -0.638 113.891 114.554 -0.042 0.000 2.824 284 T HA 0.624 4.974 4.350 0.001 0.000 0.277 284 T C -1.314 173.373 174.700 -0.021 0.000 0.975 284 T CA -0.452 61.635 62.100 -0.022 0.000 0.966 284 T CB 1.873 70.734 68.868 -0.013 0.000 1.054 284 T HN 0.235 nan 8.240 nan 0.000 0.533 285 P HA -0.080 nan 4.420 nan 0.000 0.216 285 P C 1.082 178.384 177.300 0.004 0.000 1.150 285 P CA 1.003 64.111 63.100 0.013 0.000 0.843 285 P CB 0.006 31.716 31.700 0.016 0.000 0.787 286 D N -0.769 119.628 120.400 -0.004 0.000 2.097 286 D HA -0.148 4.493 4.640 0.001 0.000 0.195 286 D C 1.549 177.840 176.300 -0.014 0.000 0.989 286 D CA 1.118 55.115 54.000 -0.006 0.000 0.827 286 D CB -0.713 40.083 40.800 -0.007 0.000 0.966 286 D HN 0.181 nan 8.370 nan 0.000 0.456 287 D N 0.388 120.772 120.400 -0.026 0.000 2.106 287 D HA -0.142 4.499 4.640 0.001 0.000 0.191 287 D C 2.328 178.596 176.300 -0.054 0.000 0.997 287 D CA 0.792 54.768 54.000 -0.041 0.000 0.834 287 D CB -0.647 40.122 40.800 -0.053 0.000 0.956 287 D HN 0.242 nan 8.370 nan 0.000 0.448 288 C N 0.819 120.077 119.300 -0.070 0.000 2.425 288 C HA -0.070 4.391 4.460 0.001 0.000 0.277 288 C C 2.741 177.741 174.990 0.018 0.000 1.280 288 C CA 0.218 59.189 59.018 -0.079 0.000 1.744 288 C CB -0.701 26.974 27.740 -0.110 0.000 1.989 288 C HN 0.359 nan 8.230 nan 0.000 0.491 289 M N 1.001 120.619 119.600 0.030 0.000 2.117 289 M HA -0.113 4.367 4.480 0.001 0.000 0.262 289 M C 2.159 178.472 176.300 0.022 0.000 1.065 289 M CA 1.691 57.018 55.300 0.046 0.000 1.114 289 M CB -0.957 31.661 32.600 0.030 0.000 1.361 289 M HN 0.417 nan 8.290 nan 0.000 0.408 290 K N -0.771 119.628 120.400 -0.001 0.000 2.032 290 K HA -0.218 4.102 4.320 0.001 0.000 0.209 290 K C 2.002 178.585 176.600 -0.027 0.000 1.048 290 K CA 1.588 57.867 56.287 -0.014 0.000 0.927 290 K CB -0.264 32.224 32.500 -0.021 0.000 0.712 290 K HN 0.063 nan 8.250 nan 0.000 0.441 291 R N 1.663 122.140 120.500 -0.038 0.000 2.083 291 R HA -0.083 4.258 4.340 0.001 0.000 0.237 291 R C 1.903 178.175 176.300 -0.046 0.000 1.137 291 R CA 1.482 57.546 56.100 -0.060 0.000 0.951 291 R CB -0.696 29.563 30.300 -0.068 0.000 0.851 291 R HN 0.184 nan 8.270 nan 0.000 0.434 292 I N 0.783 121.354 120.570 0.002 0.000 2.208 292 I HA -0.316 3.854 4.170 0.001 0.000 0.245 292 I C 2.071 178.172 176.117 -0.026 0.000 1.097 292 I CA 1.719 63.026 61.300 0.013 0.000 1.363 292 I CB -0.267 37.800 38.000 0.112 0.000 1.051 292 I HN 0.209 nan 8.210 nan 0.000 0.413 293 K N 0.245 120.639 120.400 -0.010 0.000 2.211 293 K HA -0.143 4.178 4.320 0.001 0.000 0.203 293 K C 1.537 178.113 176.600 -0.040 0.000 1.050 293 K CA 1.114 57.390 56.287 -0.019 0.000 0.945 293 K CB -0.218 32.280 32.500 -0.004 0.000 0.732 293 K HN 0.336 nan 8.250 nan 0.000 0.451 294 D N 1.423 121.792 120.400 -0.053 0.000 2.117 294 D HA -0.108 4.533 4.640 0.001 0.000 0.198 294 D C 2.019 178.271 176.300 -0.081 0.000 0.982 294 D CA 0.950 54.911 54.000 -0.065 0.000 0.828 294 D CB -0.159 40.587 40.800 -0.091 0.000 0.967 294 D HN 0.116 nan 8.370 nan 0.000 0.464 295 L N 0.752 121.906 121.223 -0.115 0.000 2.083 295 L HA -0.144 4.196 4.340 0.001 0.000 0.209 295 L C 2.481 179.258 176.870 -0.156 0.000 1.083 295 L CA 0.998 55.730 54.840 -0.180 0.000 0.752 295 L CB -0.344 41.545 42.059 -0.283 0.000 0.899 295 L HN 0.051 nan 8.230 nan 0.000 0.433 296 E N 0.688 120.818 120.200 -0.115 0.000 2.051 296 E HA -0.249 4.101 4.350 0.001 0.000 0.192 296 E C 2.240 178.805 176.600 -0.059 0.000 0.991 296 E CA 1.273 57.619 56.400 -0.090 0.000 0.799 296 E CB -0.039 29.623 29.700 -0.064 0.000 0.748 296 E HN 0.422 nan 8.360 nan 0.000 0.449 297 A N 1.055 123.848 122.820 -0.044 0.000 1.978 297 A HA -0.143 4.177 4.320 0.001 0.000 0.220 297 A C 2.009 179.583 177.584 -0.016 0.000 1.170 297 A CA 1.110 53.132 52.037 -0.025 0.000 0.636 297 A CB -0.386 18.602 19.000 -0.020 0.000 0.810 297 A HN 0.374 nan 8.150 nan 0.000 0.448 298 I N -1.256 119.302 120.570 -0.020 0.000 3.428 298 I HA 0.068 4.238 4.170 0.001 0.000 0.286 298 I C 1.725 177.849 176.117 0.012 0.000 1.287 298 I CA 1.326 62.632 61.300 0.010 0.000 1.396 298 I CB -1.128 36.895 38.000 0.039 0.000 1.062 298 I HN 0.533 nan 8.210 nan 0.000 0.471 299 G N 0.548 109.337 108.800 -0.019 0.000 2.168 299 G HA2 -0.184 3.776 3.960 0.001 0.000 0.197 299 G HA3 -0.184 3.776 3.960 0.001 0.000 0.197 299 G C 0.285 175.161 174.900 -0.039 0.000 0.997 299 G CA -0.120 44.971 45.100 -0.014 0.000 0.658 299 G HN 0.107 nan 8.290 nan 0.000 0.513 300 V N 2.068 121.917 119.914 -0.108 0.000 2.555 300 V HA 0.447 4.567 4.120 0.001 0.000 0.286 300 V C 1.721 177.735 176.094 -0.134 0.000 1.044 300 V CA 1.242 63.437 62.300 -0.175 0.000 1.026 300 V CB 1.259 32.856 31.823 -0.378 0.000 0.981 300 V HN 0.650 nan 8.190 nan 0.000 0.480 301 T N 1.006 115.504 114.554 -0.094 0.000 3.001 301 T HA 0.190 4.540 4.350 0.001 0.000 0.251 301 T C 0.361 175.000 174.700 -0.102 0.000 1.040 301 T CA 0.000 62.054 62.100 -0.077 0.000 0.985 301 T CB 0.268 69.121 68.868 -0.024 0.000 1.011 301 T HN 0.576 nan 8.240 nan 0.000 0.509 302 Q N 0.306 120.041 119.800 -0.108 0.000 2.289 302 Q HA 0.620 4.961 4.340 0.001 0.000 0.270 302 Q C -1.991 173.904 176.000 -0.174 0.000 1.038 302 Q CA -0.862 54.865 55.803 -0.127 0.000 0.812 302 Q CB 1.981 30.742 28.738 0.038 0.000 1.300 302 Q HN 0.391 nan 8.270 nan 0.000 0.427 303 I N 3.606 123.992 120.570 -0.307 0.000 2.389 303 I HA 0.371 4.541 4.170 0.001 0.000 0.288 303 I C -0.737 175.327 176.117 -0.090 0.000 0.999 303 I CA -0.951 60.222 61.300 -0.212 0.000 1.129 303 I CB 1.954 39.796 38.000 -0.263 0.000 1.288 303 I HN 0.369 nan 8.210 nan 0.000 0.444 304 V N 5.992 125.885 119.914 -0.036 0.000 2.398 304 V HA 0.432 4.553 4.120 0.001 0.000 0.286 304 V C 0.504 176.489 176.094 -0.182 0.000 1.026 304 V CA -0.641 61.623 62.300 -0.062 0.000 0.868 304 V CB 1.606 33.331 31.823 -0.164 0.000 0.982 304 V HN 0.817 nan 8.190 nan 0.000 0.443 305 A N 4.589 127.250 122.820 -0.265 0.000 2.539 305 A HA 0.656 4.977 4.320 0.001 0.000 0.306 305 A C 0.734 178.135 177.584 -0.305 0.000 1.392 305 A CA 0.238 52.003 52.037 -0.454 0.000 1.060 305 A CB -0.293 18.286 19.000 -0.702 0.000 1.134 305 A HN 0.985 nan 8.150 nan 0.000 0.542 306 G N 1.189 109.870 108.800 -0.198 0.000 2.522 306 G HA2 0.464 4.425 3.960 0.001 0.000 0.304 306 G HA3 0.464 4.425 3.960 0.001 0.000 0.304 306 G C 0.173 175.020 174.900 -0.088 0.000 1.210 306 G CA -0.430 44.521 45.100 -0.249 0.000 0.960 306 G HN 0.706 nan 8.290 nan 0.000 0.497 307 S N 1.338 116.985 115.700 -0.089 0.000 2.599 307 S HA 0.047 4.517 4.470 0.001 0.000 0.303 307 S C -1.139 173.473 174.600 0.020 0.000 1.267 307 S CA -0.069 58.111 58.200 -0.033 0.000 1.055 307 S CB 1.257 64.440 63.200 -0.029 0.000 0.790 307 S HN 0.571 nan 8.310 nan 0.000 0.500 308 P HA 0.196 nan 4.420 nan 0.000 0.249 308 P C 0.892 178.199 177.300 0.011 0.000 1.229 308 P CA 0.336 63.441 63.100 0.009 0.000 0.788 308 P CB -0.141 31.567 31.700 0.012 0.000 1.072 309 I N -3.383 117.224 120.570 0.063 0.000 4.235 309 I HA -0.321 3.849 4.170 0.001 0.000 0.088 309 I C 0.913 177.129 176.117 0.166 0.000 0.530 309 I CA 1.504 62.865 61.300 0.101 0.000 1.179 309 I CB -1.923 36.048 38.000 -0.049 0.000 1.046 309 I HN 0.365 nan 8.210 nan 0.000 0.176 310 G N -1.489 107.359 108.800 0.079 0.000 2.322 310 G HA2 0.430 4.390 3.960 0.001 0.000 0.295 310 G HA3 0.430 4.390 3.960 0.001 0.000 0.295 310 G C -2.851 172.068 174.900 0.032 0.000 1.369 310 G CA -0.068 45.073 45.100 0.068 0.000 0.821 310 G HN -0.211 nan 8.290 nan 0.000 0.536 311 P HA 0.145 nan 4.420 nan 0.000 0.215 311 P C 0.600 177.910 177.300 0.018 0.000 1.153 311 P CA 2.197 65.309 63.100 0.020 0.000 0.853 311 P CB 0.276 31.989 31.700 0.020 0.000 0.788 312 A N -1.477 121.356 122.820 0.021 0.000 2.353 312 A HA 0.317 4.637 4.320 0.001 0.000 0.299 312 A C 0.833 178.419 177.584 0.003 0.000 1.089 312 A CA -0.634 51.416 52.037 0.023 0.000 0.736 312 A CB 1.045 20.069 19.000 0.040 0.000 1.195 312 A HN -0.175 nan 8.150 nan 0.000 0.447 313 K N 1.153 121.521 120.400 -0.053 0.000 2.015 313 K HA -0.245 4.075 4.320 0.001 0.000 0.216 313 K C 1.756 178.292 176.600 -0.107 0.000 1.052 313 K CA 2.257 58.437 56.287 -0.178 0.000 0.937 313 K CB 0.017 32.180 32.500 -0.561 0.000 0.719 313 K HN 0.909 nan 8.250 nan 0.000 0.446 314 E N 1.128 121.340 120.200 0.019 0.000 2.070 314 E HA -0.261 4.090 4.350 0.001 0.000 0.197 314 E C 2.049 178.694 176.600 0.075 0.000 1.004 314 E CA 1.633 58.104 56.400 0.117 0.000 0.805 314 E CB 0.068 29.917 29.700 0.249 0.000 0.744 314 E HN 0.153 nan 8.360 nan 0.000 0.451 315 K N -0.402 120.038 120.400 0.067 0.000 2.103 315 K HA -0.080 4.240 4.320 0.001 0.000 0.204 315 K C 2.000 178.633 176.600 0.055 0.000 1.052 315 K CA 0.937 57.260 56.287 0.059 0.000 0.945 315 K CB -0.105 32.427 32.500 0.053 0.000 0.722 315 K HN 0.190 nan 8.250 nan 0.000 0.443 316 A N 1.296 124.144 122.820 0.048 0.000 1.898 316 A HA -0.100 4.220 4.320 0.001 0.000 0.216 316 A C 2.025 179.661 177.584 0.087 0.000 1.181 316 A CA 1.179 53.259 52.037 0.071 0.000 0.620 316 A CB -0.486 18.556 19.000 0.070 0.000 0.819 316 A HN 0.299 nan 8.150 nan 0.000 0.442 317 I N -0.378 120.223 120.570 0.052 0.000 2.208 317 I HA -0.303 3.868 4.170 0.001 0.000 0.245 317 I C 2.467 178.665 176.117 0.135 0.000 1.097 317 I CA 1.706 63.057 61.300 0.085 0.000 1.363 317 I CB -0.236 37.756 38.000 -0.015 0.000 1.051 317 I HN 0.288 nan 8.210 nan 0.000 0.413 318 K N 0.451 120.900 120.400 0.082 0.000 2.057 318 K HA -0.119 4.202 4.320 0.001 0.000 0.206 318 K C 2.166 178.798 176.600 0.053 0.000 1.050 318 K CA 1.117 57.444 56.287 0.067 0.000 0.935 318 K CB -0.167 32.366 32.500 0.055 0.000 0.715 318 K HN 0.288 nan 8.250 nan 0.000 0.439 319 L N 1.069 122.327 121.223 0.059 0.000 2.042 319 L HA -0.210 4.130 4.340 0.001 0.000 0.210 319 L C 2.280 179.170 176.870 0.034 0.000 1.076 319 L CA 1.392 56.261 54.840 0.048 0.000 0.749 319 L CB -0.250 41.848 42.059 0.065 0.000 0.893 319 L HN 0.237 nan 8.230 nan 0.000 0.432 320 I N -0.792 119.815 120.570 0.061 0.000 2.286 320 I HA -0.219 3.952 4.170 0.001 0.000 0.248 320 I C 2.527 178.538 176.117 -0.177 0.000 1.115 320 I CA 1.299 62.591 61.300 -0.014 0.000 1.392 320 I CB -0.736 37.299 38.000 0.057 0.000 1.065 320 I HN 0.292 nan 8.210 nan 0.000 0.418 321 G N 0.748 109.493 108.800 -0.092 0.000 2.404 321 G HA2 -0.261 3.699 3.960 0.001 0.000 0.215 321 G HA3 -0.261 3.699 3.960 0.001 0.000 0.215 321 G C 1.714 176.530 174.900 -0.140 0.000 1.174 321 G CA 0.766 45.773 45.100 -0.155 0.000 0.780 321 G HN 0.304 nan 8.290 nan 0.000 0.537 322 K N 0.041 120.399 120.400 -0.071 0.000 2.031 322 K HA -0.012 4.309 4.320 0.001 0.000 0.205 322 K C 1.866 178.427 176.600 -0.064 0.000 1.049 322 K CA 1.166 57.420 56.287 -0.055 0.000 0.939 322 K CB 0.040 32.528 32.500 -0.021 0.000 0.717 322 K HN 0.086 nan 8.250 nan 0.000 0.438 323 E N -0.002 120.165 120.200 -0.055 0.000 2.479 323 E HA 0.102 4.453 4.350 0.001 0.000 0.193 323 E C 1.324 177.884 176.600 -0.067 0.000 1.049 323 E CA 0.272 56.645 56.400 -0.044 0.000 0.870 323 E CB 0.685 30.377 29.700 -0.013 0.000 0.944 323 E HN 0.442 nan 8.360 nan 0.000 0.492 324 I N -1.068 119.417 120.570 -0.141 0.000 3.859 324 I HA 0.053 4.223 4.170 0.001 0.000 0.266 324 I C 1.868 177.759 176.117 -0.378 0.000 1.132 324 I CA -0.033 61.151 61.300 -0.194 0.000 1.361 324 I CB 0.144 38.047 38.000 -0.162 0.000 1.690 324 I HN -0.070 nan 8.210 nan 0.000 0.424 325 I N 2.085 122.284 120.570 -0.617 0.000 2.226 325 I HA -0.209 3.961 4.170 0.001 0.000 0.245 325 I C 2.103 178.011 176.117 -0.349 0.000 1.100 325 I CA 1.404 62.244 61.300 -0.766 0.000 1.374 325 I CB -0.294 37.208 38.000 -0.830 0.000 1.057 325 I HN 0.181 nan 8.210 nan 0.000 0.413 326 A N 0.979 123.657 122.820 -0.237 0.000 2.233 326 A HA -0.008 4.312 4.320 0.001 0.000 0.230 326 A C 0.805 178.331 177.584 -0.097 0.000 1.347 326 A CA 0.050 52.009 52.037 -0.130 0.000 1.087 326 A CB -0.780 18.163 19.000 -0.095 0.000 0.871 326 A HN 0.313 nan 8.150 nan 0.000 0.519 327 K N 0.000 120.333 120.400 -0.112 0.000 2.780 327 K HA 0.000 4.320 4.320 0.001 0.000 0.191 327 K CA 0.000 56.255 56.287 -0.053 0.000 0.838 327 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 327 K HN 0.000 nan 8.250 nan 0.000 0.543