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 2z3l_1_A DATA FIRST_RESID 2 DATA SEQUENCE RLVQLSRHSI AFPSPEGALR EPNGLLALGG DLSPARLLMA YQRGIFPWFS DATA SEQUENCE PGDPILWWSP DPRAVLWPES LHISRSMKRF HKRSPYRVTM NYAFGQVIEG DATA SEQUENCE CASDRXXXTW ITRGVVEAYH RLHELGHAHS IEVWREDELV GGMYGVAQGT DATA SEQUENCE LFCGESMFSR MENASKTALL VFCEEFIGHG GKLIDCQVLN DHTASLGACE DATA SEQUENCE IPRRDYLNYL NQMRLGRLPN NFWVPRCLFS PQ 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.280 176.300 -0.033 0.000 0.893 2 R CA 0.000 56.085 56.100 -0.026 0.000 0.921 2 R CB 0.000 30.287 30.300 -0.022 0.000 0.687 3 L N 2.983 124.183 121.223 -0.039 0.000 3.295 3 L HA -0.146 4.192 4.340 -0.003 0.000 0.686 3 L C -0.877 175.968 176.870 -0.042 0.000 1.088 3 L CA 0.285 55.094 54.840 -0.052 0.000 1.255 3 L CB -0.339 41.681 42.059 -0.065 0.000 1.713 3 L HN 0.557 nan 8.230 nan 0.000 0.868 4 V N 4.233 124.125 119.914 -0.035 0.000 2.715 4 V HA 0.159 4.277 4.120 -0.003 0.000 0.299 4 V C 0.564 176.641 176.094 -0.029 0.000 1.054 4 V CA 0.481 62.760 62.300 -0.035 0.000 1.077 4 V CB 1.762 33.560 31.823 -0.041 0.000 0.972 4 V HN 0.751 nan 8.190 nan 0.000 0.484 5 Q N 5.777 125.555 119.800 -0.036 0.000 2.349 5 Q HA 0.438 4.776 4.340 -0.003 0.000 0.254 5 Q C -0.807 175.162 176.000 -0.052 0.000 0.980 5 Q CA -0.118 55.668 55.803 -0.028 0.000 0.924 5 Q CB 0.938 29.658 28.738 -0.030 0.000 1.209 5 Q HN 0.800 nan 8.270 nan 0.000 0.445 6 L N 2.522 123.712 121.223 -0.056 0.000 2.461 6 L HA 0.198 4.536 4.340 -0.003 0.000 0.272 6 L C 0.318 177.131 176.870 -0.096 0.000 1.197 6 L CA -0.109 54.650 54.840 -0.134 0.000 0.836 6 L CB 0.973 42.906 42.059 -0.211 0.000 1.105 6 L HN 0.634 nan 8.230 nan 0.000 0.477 7 S N 2.179 117.806 115.700 -0.121 0.000 2.451 7 S HA 0.206 4.674 4.470 -0.003 0.000 0.301 7 S C 0.884 175.453 174.600 -0.053 0.000 1.116 7 S CA -0.851 57.308 58.200 -0.068 0.000 1.093 7 S CB 1.252 64.415 63.200 -0.062 0.000 1.017 7 S HN 0.686 nan 8.310 nan 0.000 0.482 8 R N 3.140 123.630 120.500 -0.017 0.000 2.341 8 R HA -0.127 4.211 4.340 -0.003 0.000 0.213 8 R C 1.390 177.692 176.300 0.004 0.000 1.082 8 R CA 1.222 57.314 56.100 -0.013 0.000 1.017 8 R CB -0.714 29.583 30.300 -0.004 0.000 0.860 8 R HN 0.901 nan 8.270 nan 0.000 0.473 9 H N -0.262 118.763 119.070 -0.074 0.000 2.307 9 H HA 0.069 4.623 4.556 -0.003 0.000 0.303 9 H C -0.116 175.162 175.328 -0.084 0.000 1.073 9 H CA 1.307 57.315 56.048 -0.067 0.000 1.338 9 H CB 0.054 29.780 29.762 -0.061 0.000 1.389 9 H HN 0.124 nan 8.280 nan 0.000 0.503 10 S N -0.414 115.408 115.700 0.204 0.000 2.638 10 S HA 0.375 4.843 4.470 -0.003 0.000 0.298 10 S C 0.857 175.388 174.600 -0.116 0.000 1.111 10 S CA -0.793 57.455 58.200 0.079 0.000 1.027 10 S CB 0.623 63.845 63.200 0.037 0.000 1.064 10 S HN 0.278 nan 8.310 nan 0.000 0.525 11 I N 2.648 123.137 120.570 -0.136 0.000 3.806 11 I HA 0.246 4.414 4.170 -0.003 0.000 0.321 11 I C 1.136 177.055 176.117 -0.331 0.000 1.315 11 I CA 0.035 61.197 61.300 -0.229 0.000 1.148 11 I CB -1.401 36.534 38.000 -0.109 0.000 1.028 11 I HN 0.545 nan 8.210 nan 0.000 0.415 12 A N 0.672 123.306 122.820 -0.311 0.000 2.351 12 A HA 0.611 4.929 4.320 -0.003 0.000 0.257 12 A C -0.683 176.599 177.584 -0.503 0.000 1.087 12 A CA 0.155 52.030 52.037 -0.270 0.000 0.798 12 A CB 0.392 19.297 19.000 -0.159 0.000 1.033 12 A HN 0.200 nan 8.150 nan 0.000 0.488 13 F N 0.497 120.353 119.950 -0.158 0.000 2.613 13 F HA 0.560 5.086 4.527 -0.002 0.000 0.314 13 F C -1.758 173.964 175.800 -0.129 0.000 1.075 13 F CA -1.402 56.482 58.000 -0.193 0.000 0.945 13 F CB 2.264 41.131 39.000 -0.221 0.000 1.310 13 F HN 0.496 nan 8.300 nan 0.000 0.467 14 P HA 0.167 nan 4.420 nan 0.000 0.278 14 P C -0.816 176.504 177.300 0.032 0.000 1.258 14 P CA -0.446 62.677 63.100 0.039 0.000 0.811 14 P CB 1.541 33.250 31.700 0.016 0.000 1.063 15 S N 1.282 116.990 115.700 0.013 0.000 2.525 15 S HA 0.083 4.551 4.470 -0.003 0.000 0.285 15 S C -1.366 173.234 174.600 0.001 0.000 1.283 15 S CA -0.895 57.310 58.200 0.008 0.000 1.072 15 S CB -0.291 62.913 63.200 0.006 0.000 0.867 15 S HN 0.215 nan 8.310 nan 0.000 0.492 16 P HA -0.123 nan 4.420 nan 0.000 0.216 16 P C 1.222 178.528 177.300 0.010 0.000 1.150 16 P CA 0.970 64.068 63.100 -0.004 0.000 0.843 16 P CB 0.110 31.817 31.700 0.013 0.000 0.787 17 E N -0.801 119.409 120.200 0.015 0.000 2.209 17 E HA -0.086 4.262 4.350 -0.003 0.000 0.196 17 E C 2.004 178.612 176.600 0.012 0.000 0.993 17 E CA 1.416 57.827 56.400 0.018 0.000 0.819 17 E CB -1.107 28.603 29.700 0.017 0.000 0.745 17 E HN 0.299 nan 8.360 nan 0.000 0.477 18 G N 0.633 109.435 108.800 0.003 0.000 3.124 18 G HA2 0.235 4.193 3.960 -0.003 0.000 0.212 18 G HA3 0.235 4.193 3.960 -0.003 0.000 0.212 18 G C 0.573 175.468 174.900 -0.009 0.000 1.181 18 G CA 0.330 45.428 45.100 -0.002 0.000 0.803 18 G HN 0.263 nan 8.290 nan 0.000 0.529 19 A N 0.010 122.826 122.820 -0.006 0.000 2.406 19 A HA 0.579 4.897 4.320 -0.003 0.000 0.243 19 A C 0.617 178.197 177.584 -0.007 0.000 1.082 19 A CA -0.423 51.603 52.037 -0.018 0.000 0.786 19 A CB 0.424 19.421 19.000 -0.005 0.000 1.029 19 A HN 0.275 nan 8.150 nan 0.000 0.495 20 L N 0.514 121.723 121.223 -0.024 0.000 2.479 20 L HA 0.146 4.484 4.340 -0.003 0.000 0.270 20 L C 1.912 178.805 176.870 0.037 0.000 1.236 20 L CA 0.075 54.913 54.840 -0.003 0.000 0.823 20 L CB 0.225 42.270 42.059 -0.024 0.000 1.098 20 L HN 1.015 nan 8.230 nan 0.000 0.500 21 R N 0.188 120.714 120.500 0.044 0.000 2.156 21 R HA 0.076 4.414 4.340 -0.003 0.000 0.207 21 R C -0.229 176.122 176.300 0.084 0.000 1.040 21 R CA 0.527 56.664 56.100 0.062 0.000 1.013 21 R CB 0.527 30.855 30.300 0.046 0.000 0.931 21 R HN 0.618 nan 8.270 nan 0.000 0.465 22 E N 0.878 121.125 120.200 0.078 0.000 2.367 22 E HA 0.222 4.570 4.350 -0.003 0.000 0.292 22 E C -2.629 174.025 176.600 0.089 0.000 0.900 22 E CA -1.910 54.548 56.400 0.097 0.000 0.807 22 E CB 1.424 31.168 29.700 0.073 0.000 1.337 22 E HN 0.067 nan 8.360 nan 0.000 0.394 23 P HA 0.035 nan 4.420 nan 0.000 0.263 23 P C -0.329 177.162 177.300 0.318 0.000 1.195 23 P CA -0.262 62.995 63.100 0.262 0.000 0.762 23 P CB 0.549 32.480 31.700 0.386 0.000 0.799 24 N N 2.333 121.222 118.700 0.314 0.000 2.394 24 N HA 0.013 4.751 4.740 -0.003 0.000 0.277 24 N C 1.455 177.220 175.510 0.424 0.000 1.346 24 N CA 1.756 54.979 53.050 0.288 0.000 0.910 24 N CB -0.521 38.095 38.487 0.216 0.000 1.201 24 N HN 0.788 nan 8.380 nan 0.000 0.488 25 G N 2.972 111.936 108.800 0.274 0.000 2.176 25 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.232 25 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.232 25 G C 0.310 175.249 174.900 0.065 0.000 0.986 25 G CA -0.290 44.956 45.100 0.243 0.000 0.643 25 G HN 0.565 nan 8.290 nan 0.000 0.522 26 L N 0.928 122.041 121.223 -0.183 0.000 2.638 26 L HA 0.244 4.583 4.340 -0.003 0.000 0.273 26 L C 1.551 178.213 176.870 -0.346 0.000 1.147 26 L CA 0.215 54.636 54.840 -0.699 0.000 0.941 26 L CB 0.743 42.416 42.059 -0.643 0.000 1.251 26 L HN 0.295 nan 8.230 nan 0.000 0.479 27 L N 4.686 125.722 121.223 -0.312 0.000 2.701 27 L HA 0.521 4.860 4.340 -0.003 0.000 0.238 27 L C 0.257 177.089 176.870 -0.064 0.000 1.106 27 L CA 0.643 55.403 54.840 -0.133 0.000 0.898 27 L CB 0.389 42.398 42.059 -0.083 0.000 1.188 27 L HN 0.657 nan 8.230 nan 0.000 0.508 28 A N -0.584 122.211 122.820 -0.042 0.000 2.489 28 A HA 0.581 4.899 4.320 -0.003 0.000 0.293 28 A C -2.165 175.539 177.584 0.200 0.000 1.004 28 A CA -0.122 51.957 52.037 0.070 0.000 0.626 28 A CB 0.315 19.377 19.000 0.103 0.000 1.345 28 A HN 0.346 nan 8.150 nan 0.000 0.447 29 L N -2.308 119.037 121.223 0.203 0.000 2.469 29 L HA 1.017 5.355 4.340 -0.003 0.000 0.256 29 L C 0.433 177.422 176.870 0.198 0.000 1.006 29 L CA 0.540 55.501 54.840 0.201 0.000 0.832 29 L CB 1.451 43.517 42.059 0.013 0.000 1.421 29 L HN 2.823 nan 8.230 nan 0.000 0.410 30 G N -0.081 108.814 108.800 0.159 0.000 2.484 30 G HA2 0.417 4.375 3.960 -0.003 0.000 0.225 30 G HA3 0.417 4.375 3.960 -0.003 0.000 0.225 30 G C 0.574 175.634 174.900 0.267 0.000 1.250 30 G CA 0.336 45.507 45.100 0.117 0.000 0.926 30 G HN 2.907 nan 8.290 nan 0.000 0.581 31 G N -0.420 108.454 108.800 0.123 0.000 2.527 31 G HA2 0.385 4.343 3.960 -0.003 0.000 0.268 31 G HA3 0.385 4.343 3.960 -0.003 0.000 0.268 31 G C -0.073 174.918 174.900 0.151 0.000 1.175 31 G CA 1.490 46.649 45.100 0.099 0.000 0.962 31 G HN 2.851 nan 8.290 nan 0.000 0.560 32 D N -2.032 118.510 120.400 0.237 0.000 2.759 32 D HA 0.551 5.189 4.640 -0.003 0.000 0.321 32 D C 0.325 176.828 176.300 0.339 0.000 1.267 32 D CA -0.675 53.450 54.000 0.207 0.000 0.933 32 D CB 0.204 41.070 40.800 0.111 0.000 1.431 32 D HN 0.681 nan 8.370 nan 0.000 0.504 33 L N 0.558 121.926 121.223 0.241 0.000 2.928 33 L HA 0.304 4.642 4.340 -0.003 0.000 0.246 33 L C 0.361 177.339 176.870 0.180 0.000 1.239 33 L CA -0.477 54.522 54.840 0.265 0.000 1.035 33 L CB -0.176 42.017 42.059 0.223 0.000 1.360 33 L HN 0.458 nan 8.230 nan 0.000 0.529 34 S N -1.312 114.480 115.700 0.153 0.000 2.572 34 S HA 0.196 4.665 4.470 -0.003 0.000 0.279 34 S C -1.635 173.015 174.600 0.083 0.000 1.341 34 S CA -0.969 57.286 58.200 0.092 0.000 1.043 34 S CB 1.014 64.251 63.200 0.062 0.000 0.887 34 S HN -0.041 nan 8.310 nan 0.000 0.516 35 P HA -0.211 nan 4.420 nan 0.000 0.217 35 P C 1.692 179.004 177.300 0.019 0.000 1.162 35 P CA 2.334 65.445 63.100 0.019 0.000 0.901 35 P CB -0.254 31.455 31.700 0.015 0.000 0.793 36 A N -0.433 122.399 122.820 0.021 0.000 1.865 36 A HA -0.258 4.060 4.320 -0.003 0.000 0.217 36 A C 2.433 180.045 177.584 0.046 0.000 1.191 36 A CA 2.152 54.198 52.037 0.016 0.000 0.623 36 A CB -1.255 17.747 19.000 0.003 0.000 0.826 36 A HN 0.072 nan 8.150 nan 0.000 0.444 37 R N -0.550 119.985 120.500 0.059 0.000 2.066 37 R HA 0.002 4.340 4.340 -0.003 0.000 0.232 37 R C 2.127 178.571 176.300 0.239 0.000 1.131 37 R CA 1.321 57.468 56.100 0.079 0.000 0.955 37 R CB -0.423 29.884 30.300 0.012 0.000 0.851 37 R HN 0.492 nan 8.270 nan 0.000 0.432 38 L N 0.718 122.108 121.223 0.278 0.000 1.990 38 L HA -0.242 4.097 4.340 -0.003 0.000 0.213 38 L C 2.473 179.553 176.870 0.350 0.000 1.072 38 L CA 1.147 56.211 54.840 0.373 0.000 0.755 38 L CB -0.429 41.768 42.059 0.230 0.000 0.889 38 L HN 0.312 nan 8.230 nan 0.000 0.432 39 L N -0.894 120.447 121.223 0.196 0.000 2.046 39 L HA -0.257 4.082 4.340 -0.003 0.000 0.208 39 L C 2.432 179.398 176.870 0.159 0.000 1.077 39 L CA 1.750 56.665 54.840 0.125 0.000 0.747 39 L CB -0.537 41.476 42.059 -0.077 0.000 0.896 39 L HN 0.266 nan 8.230 nan 0.000 0.432 40 M N -0.730 118.962 119.600 0.154 0.000 2.117 40 M HA -0.114 4.364 4.480 -0.003 0.000 0.262 40 M C 2.194 178.581 176.300 0.145 0.000 1.065 40 M CA 1.997 57.397 55.300 0.166 0.000 1.114 40 M CB -0.805 31.909 32.600 0.190 0.000 1.361 40 M HN 0.234 nan 8.290 nan 0.000 0.408 41 A N -1.039 121.844 122.820 0.104 0.000 1.877 41 A HA -0.196 4.122 4.320 -0.003 0.000 0.216 41 A C 2.042 179.497 177.584 -0.215 0.000 1.186 41 A CA 1.818 53.624 52.037 -0.385 0.000 0.620 41 A CB -1.379 17.383 19.000 -0.397 0.000 0.822 41 A HN 0.608 nan 8.150 nan 0.000 0.443 42 Y N 0.216 120.555 120.300 0.064 0.000 2.274 42 Y HA -0.227 4.321 4.550 -0.004 0.000 0.290 42 Y C 2.748 178.698 175.900 0.083 0.000 1.145 42 Y CA 1.804 59.967 58.100 0.105 0.000 1.203 42 Y CB -0.412 38.114 38.460 0.110 0.000 0.984 42 Y HN 0.432 nan 8.280 nan 0.000 0.533 43 Q N -0.423 119.485 119.800 0.180 0.000 2.084 43 Q HA -0.217 4.121 4.340 -0.003 0.000 0.202 43 Q C 2.019 178.063 176.000 0.074 0.000 0.978 43 Q CA 1.529 57.404 55.803 0.120 0.000 0.844 43 Q CB -0.159 28.636 28.738 0.094 0.000 0.898 43 Q HN 0.238 nan 8.270 nan 0.000 0.426 44 R N -0.825 119.688 120.500 0.022 0.000 2.313 44 R HA 0.055 4.393 4.340 -0.003 0.000 0.199 44 R C 0.873 177.178 176.300 0.007 0.000 0.958 44 R CA 0.780 56.872 56.100 -0.014 0.000 1.047 44 R CB 0.082 30.333 30.300 -0.081 0.000 0.955 44 R HN 0.435 nan 8.270 nan 0.000 0.481 45 G N -0.177 108.665 108.800 0.071 0.000 2.137 45 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.237 45 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.237 45 G C -0.002 174.950 174.900 0.087 0.000 1.002 45 G CA -0.096 45.138 45.100 0.224 0.000 0.702 45 G HN 0.108 nan 8.290 nan 0.000 0.515 46 I N 0.101 120.592 120.570 -0.132 0.000 2.793 46 I HA 0.875 5.044 4.170 -0.003 0.000 0.313 46 I C 0.341 176.334 176.117 -0.207 0.000 0.998 46 I CA -1.380 59.758 61.300 -0.270 0.000 1.140 46 I CB 1.123 38.754 38.000 -0.616 0.000 1.327 46 I HN 0.336 nan 8.210 nan 0.000 0.491 47 F N 2.753 122.698 119.950 -0.008 0.000 2.665 47 F HA 0.702 5.227 4.527 -0.004 0.000 0.308 47 F C -3.272 172.697 175.800 0.280 0.000 1.112 47 F CA -2.338 55.641 58.000 -0.035 0.000 0.972 47 F CB 1.291 40.188 39.000 -0.172 0.000 1.295 47 F HN 0.124 nan 8.300 nan 0.000 0.440 48 P HA 0.254 nan 4.420 nan 0.000 0.284 48 P C -1.644 176.070 177.300 0.689 0.000 1.253 48 P CA 0.200 63.439 63.100 0.232 0.000 0.800 48 P CB 1.502 33.129 31.700 -0.121 0.000 0.961 49 W N 6.233 127.861 121.300 0.547 0.000 3.164 49 W HA 0.402 5.059 4.660 -0.005 0.000 0.311 49 W C -2.270 174.590 176.519 0.569 0.000 1.080 49 W CA -0.853 56.747 57.345 0.425 0.000 1.231 49 W CB 0.136 29.746 29.460 0.251 0.000 1.060 49 W HN 0.361 nan 8.180 nan 0.000 0.358 50 F N 2.479 122.559 119.950 0.218 0.000 2.668 50 F HA 0.800 5.326 4.527 -0.003 0.000 0.309 50 F C -0.158 175.162 175.800 -0.800 0.000 1.117 50 F CA -1.212 56.622 58.000 -0.277 0.000 0.951 50 F CB 0.822 39.745 39.000 -0.127 0.000 1.323 50 F HN 0.103 nan 8.300 nan 0.000 0.451 51 S N -0.124 114.864 115.700 -1.187 0.000 2.672 51 S HA 0.698 5.166 4.470 -0.003 0.000 0.276 51 S C -2.983 171.311 174.600 -0.511 0.000 1.207 51 S CA -1.562 55.828 58.200 -1.351 0.000 1.002 51 S CB 1.027 63.415 63.200 -1.354 0.000 0.998 51 S HN 0.508 nan 8.310 nan 0.000 0.542 52 P HA 0.284 nan 4.420 nan 0.000 0.263 52 P C 1.033 178.273 177.300 -0.100 0.000 1.195 52 P CA 1.283 64.293 63.100 -0.151 0.000 0.762 52 P CB 0.220 31.848 31.700 -0.120 0.000 0.799 53 G N 2.532 111.316 108.800 -0.028 0.000 2.349 53 G HA2 -0.165 3.794 3.960 -0.003 0.000 0.213 53 G HA3 -0.165 3.794 3.960 -0.003 0.000 0.213 53 G C 0.031 174.917 174.900 -0.024 0.000 1.044 53 G CA -0.370 44.713 45.100 -0.029 0.000 0.633 53 G HN 0.490 nan 8.290 nan 0.000 0.506 54 D N 2.644 123.030 120.400 -0.023 0.000 2.354 54 D HA 0.531 5.169 4.640 -0.003 0.000 0.247 54 D C -1.623 174.640 176.300 -0.061 0.000 1.138 54 D CA -0.718 53.263 54.000 -0.032 0.000 0.958 54 D CB 1.106 41.881 40.800 -0.041 0.000 1.144 54 D HN 0.287 nan 8.370 nan 0.000 0.458 55 P HA 0.239 nan 4.420 nan 0.000 0.276 55 P C -0.180 176.794 177.300 -0.544 0.000 1.261 55 P CA -0.559 62.392 63.100 -0.248 0.000 0.800 55 P CB 0.686 32.298 31.700 -0.146 0.000 1.066 56 I N 0.381 120.498 120.570 -0.755 0.000 2.742 56 I HA -0.066 4.102 4.170 -0.003 0.000 0.287 56 I C 0.627 176.372 176.117 -0.620 0.000 1.186 56 I CA 0.875 61.470 61.300 -1.175 0.000 1.417 56 I CB -0.822 36.715 38.000 -0.772 0.000 1.377 56 I HN 0.078 nan 8.210 nan 0.000 0.556 57 L N 6.798 127.786 121.223 -0.393 0.000 2.287 57 L HA 0.379 4.717 4.340 -0.003 0.000 0.287 57 L C -0.966 175.860 176.870 -0.074 0.000 1.022 57 L CA -0.642 54.147 54.840 -0.085 0.000 0.814 57 L CB 0.791 43.006 42.059 0.259 0.000 1.217 57 L HN 0.550 nan 8.230 nan 0.000 0.420 58 W N 2.411 123.678 121.300 -0.054 0.000 2.433 58 W HA 0.480 5.138 4.660 -0.003 0.000 0.315 58 W C -0.729 175.577 176.519 -0.355 0.000 1.087 58 W CA -0.229 57.100 57.345 -0.026 0.000 1.205 58 W CB 1.156 30.623 29.460 0.011 0.000 1.288 58 W HN 0.330 nan 8.180 nan 0.000 0.504 59 W N 0.954 122.114 121.300 -0.234 0.000 2.902 59 W HA 0.616 5.275 4.660 -0.002 0.000 0.346 59 W C -0.172 175.938 176.519 -0.682 0.000 1.139 59 W CA -1.427 55.640 57.345 -0.464 0.000 1.139 59 W CB 1.772 30.900 29.460 -0.555 0.000 1.439 59 W HN 0.104 nan 8.180 nan 0.000 0.558 60 S N 2.683 118.321 115.700 -0.103 0.000 2.689 60 S HA 0.276 4.744 4.470 -0.003 0.000 0.151 60 S C -2.648 171.999 174.600 0.078 0.000 1.155 60 S CA -0.958 57.209 58.200 -0.055 0.000 1.144 60 S CB -0.056 63.120 63.200 -0.041 0.000 1.526 60 S HN 0.186 nan 8.310 nan 0.000 0.419 61 P HA 0.361 nan 4.420 nan 0.000 0.271 61 P C -0.912 176.456 177.300 0.114 0.000 1.244 61 P CA 0.138 63.341 63.100 0.173 0.000 0.793 61 P CB 0.527 32.350 31.700 0.206 0.000 0.984 62 D N -0.075 120.389 120.400 0.107 0.000 2.591 62 D HA 0.266 4.904 4.640 -0.003 0.000 0.222 62 D C -2.541 173.807 176.300 0.079 0.000 1.360 62 D CA -1.711 52.342 54.000 0.087 0.000 0.967 62 D CB 0.923 41.772 40.800 0.082 0.000 1.456 62 D HN 0.143 nan 8.370 nan 0.000 0.588 63 P HA 0.258 nan 4.420 nan 0.000 0.272 63 P C -0.564 176.765 177.300 0.049 0.000 1.254 63 P CA -0.487 62.653 63.100 0.067 0.000 0.795 63 P CB 0.796 32.533 31.700 0.062 0.000 1.022 64 R N -0.198 120.320 120.500 0.031 0.000 2.562 64 R HA 0.628 4.967 4.340 -0.003 0.000 0.298 64 R C -0.710 175.548 176.300 -0.071 0.000 0.961 64 R CA -0.598 55.468 56.100 -0.056 0.000 0.881 64 R CB 1.071 31.282 30.300 -0.148 0.000 1.159 64 R HN 0.593 nan 8.270 nan 0.000 0.450 65 A N 2.894 125.638 122.820 -0.128 0.000 2.340 65 A HA 0.617 4.935 4.320 -0.003 0.000 0.268 65 A C -0.818 176.666 177.584 -0.166 0.000 1.100 65 A CA -0.364 51.598 52.037 -0.125 0.000 0.803 65 A CB 0.956 19.861 19.000 -0.157 0.000 1.043 65 A HN 0.522 nan 8.150 nan 0.000 0.488 66 V N 1.748 121.581 119.914 -0.134 0.000 3.178 66 V HA 0.586 4.704 4.120 -0.003 0.000 0.302 66 V C -1.755 174.213 176.094 -0.211 0.000 1.262 66 V CA -0.542 61.642 62.300 -0.193 0.000 1.030 66 V CB 2.290 33.998 31.823 -0.192 0.000 1.074 66 V HN 1.023 nan 8.190 nan 0.000 0.438 67 L N 2.973 124.032 121.223 -0.273 0.000 2.441 67 L HA 0.639 4.978 4.340 -0.003 0.000 0.270 67 L C -1.573 175.165 176.870 -0.222 0.000 0.973 67 L CA -0.141 54.593 54.840 -0.176 0.000 0.842 67 L CB 1.637 43.653 42.059 -0.071 0.000 1.239 67 L HN 0.678 nan 8.230 nan 0.000 0.406 68 W N 7.545 128.880 121.300 0.059 0.000 2.356 68 W HA 0.350 5.005 4.660 -0.007 0.000 0.311 68 W C -1.326 175.238 176.519 0.074 0.000 1.328 68 W CA -1.177 56.201 57.345 0.054 0.000 1.251 68 W CB 0.526 30.001 29.460 0.024 0.000 1.280 68 W HN 0.523 nan 8.180 nan 0.000 0.524 69 P HA -0.301 nan 4.420 nan 0.000 0.217 69 P C 0.981 178.385 177.300 0.173 0.000 1.158 69 P CA 2.127 65.366 63.100 0.232 0.000 0.887 69 P CB 0.356 32.217 31.700 0.269 0.000 0.792 70 E N -1.291 119.013 120.200 0.173 0.000 2.347 70 E HA -0.019 4.329 4.350 -0.003 0.000 0.196 70 E C 1.542 178.206 176.600 0.107 0.000 1.008 70 E CA 0.782 57.246 56.400 0.106 0.000 0.852 70 E CB -1.058 28.682 29.700 0.067 0.000 0.783 70 E HN 0.151 nan 8.360 nan 0.000 0.505 71 S N 0.508 116.309 115.700 0.167 0.000 2.593 71 S HA 0.119 4.587 4.470 -0.003 0.000 0.217 71 S C 0.393 175.078 174.600 0.143 0.000 0.966 71 S CA -0.479 57.815 58.200 0.156 0.000 0.914 71 S CB -0.203 63.131 63.200 0.222 0.000 0.776 71 S HN 0.188 nan 8.310 nan 0.000 0.523 72 L N 4.496 125.790 121.223 0.118 0.000 2.698 72 L HA 0.029 4.367 4.340 -0.003 0.000 0.272 72 L C 0.344 177.261 176.870 0.077 0.000 1.154 72 L CA 0.398 55.293 54.840 0.091 0.000 0.964 72 L CB -0.505 41.590 42.059 0.061 0.000 1.272 72 L HN 0.256 nan 8.230 nan 0.000 0.483 73 H N 6.749 125.837 119.070 0.029 0.000 2.764 73 H HA 0.282 4.842 4.556 0.006 0.000 0.341 73 H C -0.870 174.464 175.328 0.011 0.000 1.072 73 H CA 0.029 56.090 56.048 0.022 0.000 1.444 73 H CB 0.626 30.400 29.762 0.021 0.000 1.458 73 H HN 0.681 nan 8.280 nan 0.000 0.572 74 I N 4.845 125.082 120.570 -0.556 0.000 2.503 74 I HA 0.038 4.207 4.170 -0.003 0.000 0.282 74 I C 0.535 176.428 176.117 -0.373 0.000 1.059 74 I CA -0.681 60.442 61.300 -0.295 0.000 1.081 74 I CB 1.593 39.498 38.000 -0.158 0.000 1.210 74 I HN 0.549 nan 8.210 nan 0.000 0.450 75 S N 4.564 120.179 115.700 -0.142 0.000 2.580 75 S HA 0.154 4.622 4.470 -0.003 0.000 0.261 75 S C 1.161 175.749 174.600 -0.022 0.000 1.366 75 S CA -0.190 58.006 58.200 -0.006 0.000 0.996 75 S CB 0.917 64.174 63.200 0.095 0.000 0.902 75 S HN 0.617 nan 8.310 nan 0.000 0.566 76 R N 1.124 121.633 120.500 0.014 0.000 2.092 76 R HA -0.013 4.325 4.340 -0.003 0.000 0.231 76 R C 2.804 179.128 176.300 0.040 0.000 1.119 76 R CA 1.654 57.766 56.100 0.020 0.000 0.970 76 R CB -1.009 29.307 30.300 0.027 0.000 0.864 76 R HN 0.895 nan 8.270 nan 0.000 0.440 77 S N -0.370 115.358 115.700 0.047 0.000 2.428 77 S HA -0.105 4.363 4.470 -0.003 0.000 0.230 77 S C 1.874 176.537 174.600 0.105 0.000 1.014 77 S CA 0.979 59.219 58.200 0.068 0.000 0.957 77 S CB -0.135 63.095 63.200 0.050 0.000 0.784 77 S HN 0.159 nan 8.310 nan 0.000 0.499 78 M N 2.052 121.697 119.600 0.076 0.000 2.200 78 M HA 0.159 4.637 4.480 -0.003 0.000 0.265 78 M C 1.779 178.184 176.300 0.175 0.000 1.066 78 M CA 1.484 56.846 55.300 0.103 0.000 1.127 78 M CB -0.606 32.010 32.600 0.026 0.000 1.379 78 M HN 0.200 nan 8.290 nan 0.000 0.420 79 K N -0.680 119.785 120.400 0.109 0.000 2.057 79 K HA -0.099 4.219 4.320 -0.003 0.000 0.206 79 K C 2.207 178.886 176.600 0.133 0.000 1.050 79 K CA 1.358 57.715 56.287 0.116 0.000 0.935 79 K CB -0.232 32.303 32.500 0.058 0.000 0.715 79 K HN 0.368 nan 8.250 nan 0.000 0.439 80 R N -0.031 120.538 120.500 0.116 0.000 2.081 80 R HA -0.126 4.212 4.340 -0.003 0.000 0.235 80 R C 2.260 178.625 176.300 0.108 0.000 1.131 80 R CA 1.517 57.673 56.100 0.092 0.000 0.960 80 R CB -0.380 29.971 30.300 0.084 0.000 0.856 80 R HN 0.183 nan 8.270 nan 0.000 0.436 81 F N 0.554 120.524 119.950 0.033 0.000 2.134 81 F HA -0.230 4.296 4.527 -0.002 0.000 0.299 81 F C 2.377 178.209 175.800 0.054 0.000 1.097 81 F CA 1.937 59.954 58.000 0.028 0.000 1.264 81 F CB -0.245 38.774 39.000 0.030 0.000 1.001 81 F HN 0.069 nan 8.300 nan 0.000 0.479 82 H N 0.334 119.459 119.070 0.092 0.000 2.462 82 H HA -0.047 4.507 4.556 -0.003 0.000 0.292 82 H C 2.179 177.490 175.328 -0.029 0.000 1.049 82 H CA 1.625 57.664 56.048 -0.015 0.000 1.334 82 H CB -0.247 29.525 29.762 0.017 0.000 1.404 82 H HN 0.267 nan 8.280 nan 0.000 0.544 83 K N 0.183 120.549 120.400 -0.056 0.000 2.360 83 K HA -0.064 4.255 4.320 -0.003 0.000 0.201 83 K C 0.590 177.120 176.600 -0.116 0.000 1.046 83 K CA 1.007 57.247 56.287 -0.079 0.000 0.945 83 K CB 0.193 32.684 32.500 -0.016 0.000 0.750 83 K HN 0.253 nan 8.250 nan 0.000 0.464 84 R N -0.153 120.240 120.500 -0.177 0.000 2.642 84 R HA 0.147 4.485 4.340 -0.003 0.000 0.435 84 R C -0.423 175.689 176.300 -0.314 0.000 1.046 84 R CA -0.220 55.762 56.100 -0.198 0.000 1.103 84 R CB 1.172 31.363 30.300 -0.181 0.000 1.425 84 R HN -0.067 nan 8.270 nan 0.000 0.586 85 S N 2.446 117.951 115.700 -0.326 0.000 2.571 85 S HA -0.012 4.456 4.470 -0.003 0.000 0.298 85 S C -1.356 173.081 174.600 -0.273 0.000 1.280 85 S CA -0.520 57.447 58.200 -0.389 0.000 1.052 85 S CB 0.571 63.721 63.200 -0.082 0.000 0.799 85 S HN 0.220 nan 8.310 nan 0.000 0.501 86 P HA 0.192 nan 4.420 nan 0.000 0.274 86 P C -0.748 176.478 177.300 -0.123 0.000 1.352 86 P CA 0.064 62.973 63.100 -0.318 0.000 0.947 86 P CB 0.042 31.474 31.700 -0.447 0.000 1.437 87 Y N 0.190 120.597 120.300 0.179 0.000 2.496 87 Y HA 0.567 5.115 4.550 -0.004 0.000 0.331 87 Y C 1.060 177.178 175.900 0.363 0.000 1.140 87 Y CA -1.275 56.971 58.100 0.244 0.000 1.166 87 Y CB 1.882 40.468 38.460 0.210 0.000 1.249 87 Y HN -0.325 nan 8.280 nan 0.000 0.479 88 R N 0.910 121.737 120.500 0.544 0.000 2.599 88 R HA 0.715 5.053 4.340 -0.003 0.000 0.295 88 R C -2.163 174.417 176.300 0.466 0.000 0.963 88 R CA -0.633 55.750 56.100 0.471 0.000 0.883 88 R CB 1.620 32.108 30.300 0.313 0.000 1.171 88 R HN 0.533 nan 8.270 nan 0.000 0.450 89 V N 3.410 123.572 119.914 0.413 0.000 2.495 89 V HA 0.482 4.600 4.120 -0.003 0.000 0.298 89 V C -0.128 176.052 176.094 0.143 0.000 1.031 89 V CA -0.586 61.872 62.300 0.264 0.000 0.871 89 V CB 1.757 33.697 31.823 0.195 0.000 0.988 89 V HN 1.010 nan 8.190 nan 0.000 0.432 90 T N 2.100 116.706 114.554 0.087 0.000 2.916 90 T HA 0.774 5.123 4.350 -0.003 0.000 0.292 90 T C -0.629 174.036 174.700 -0.058 0.000 1.064 90 T CA -0.769 61.226 62.100 -0.176 0.000 1.011 90 T CB 2.127 70.564 68.868 -0.719 0.000 1.152 90 T HN 0.564 nan 8.240 nan 0.000 0.510 91 M N 2.264 121.819 119.600 -0.075 0.000 2.383 91 M HA 0.383 4.861 4.480 -0.003 0.000 0.325 91 M C -0.380 176.062 176.300 0.236 0.000 1.092 91 M CA -0.320 55.040 55.300 0.099 0.000 0.961 91 M CB 0.769 33.403 32.600 0.056 0.000 1.672 91 M HN 0.877 nan 8.290 nan 0.000 0.438 92 N N 3.083 121.980 118.700 0.328 0.000 2.710 92 N HA -0.255 4.483 4.740 -0.003 0.000 0.249 92 N C -0.284 175.520 175.510 0.491 0.000 1.059 92 N CA 0.895 54.195 53.050 0.417 0.000 0.720 92 N CB -1.194 37.568 38.487 0.458 0.000 0.983 92 N HN 0.664 nan 8.380 nan 0.000 0.544 93 Y N -0.462 120.000 120.300 0.269 0.000 2.231 93 Y HA 0.227 4.776 4.550 -0.002 0.000 0.294 93 Y C 1.633 177.702 175.900 0.281 0.000 1.120 93 Y CA 1.213 59.477 58.100 0.274 0.000 1.141 93 Y CB 0.290 38.967 38.460 0.362 0.000 1.022 93 Y HN 0.256 nan 8.280 nan 0.000 0.523 94 A N -1.199 121.893 122.820 0.453 0.000 3.266 94 A HA 0.249 4.567 4.320 -0.003 0.000 0.310 94 A C 0.500 178.154 177.584 0.116 0.000 1.066 94 A CA -0.562 51.648 52.037 0.289 0.000 0.839 94 A CB -1.169 18.038 19.000 0.346 0.000 1.192 94 A HN 0.310 nan 8.150 nan 0.000 0.496 95 F N 1.588 121.451 119.950 -0.144 0.000 2.091 95 F HA -0.103 4.422 4.527 -0.003 0.000 0.299 95 F C 2.101 177.681 175.800 -0.367 0.000 1.103 95 F CA 2.896 60.650 58.000 -0.410 0.000 1.228 95 F CB -0.180 38.168 39.000 -1.085 0.000 0.984 95 F HN 0.461 nan 8.300 nan 0.000 0.477 96 G N -0.573 108.174 108.800 -0.088 0.000 2.491 96 G HA2 -0.326 3.633 3.960 -0.003 0.000 0.218 96 G HA3 -0.326 3.633 3.960 -0.003 0.000 0.218 96 G C 1.498 176.301 174.900 -0.161 0.000 1.180 96 G CA 1.029 46.093 45.100 -0.060 0.000 0.774 96 G HN 0.481 nan 8.290 nan 0.000 0.562 97 Q N -0.342 119.395 119.800 -0.105 0.000 2.170 97 Q HA -0.050 4.288 4.340 -0.003 0.000 0.203 97 Q C 2.888 178.705 176.000 -0.305 0.000 0.976 97 Q CA 1.201 56.912 55.803 -0.153 0.000 0.858 97 Q CB -0.172 28.533 28.738 -0.055 0.000 0.907 97 Q HN 0.431 nan 8.270 nan 0.000 0.433 98 V N 1.029 120.765 119.914 -0.296 0.000 2.270 98 V HA -0.260 3.859 4.120 -0.003 0.000 0.245 98 V C 2.121 177.930 176.094 -0.475 0.000 1.043 98 V CA 1.629 63.784 62.300 -0.242 0.000 1.014 98 V CB -0.437 31.272 31.823 -0.190 0.000 0.645 98 V HN 0.390 nan 8.190 nan 0.000 0.447 99 I N -0.185 119.935 120.570 -0.749 0.000 2.315 99 I HA -0.231 3.938 4.170 -0.003 0.000 0.248 99 I C 2.495 178.322 176.117 -0.484 0.000 1.117 99 I CA 1.581 62.368 61.300 -0.855 0.000 1.404 99 I CB 0.084 37.361 38.000 -1.204 0.000 1.071 99 I HN 0.336 nan 8.210 nan 0.000 0.419 100 E N 0.568 120.524 120.200 -0.406 0.000 2.150 100 E HA -0.123 4.225 4.350 -0.003 0.000 0.193 100 E C 2.007 178.369 176.600 -0.398 0.000 0.985 100 E CA 1.292 57.513 56.400 -0.299 0.000 0.814 100 E CB -0.380 29.192 29.700 -0.214 0.000 0.752 100 E HN 0.564 nan 8.360 nan 0.000 0.466 101 G N -0.475 107.921 108.800 -0.673 0.000 2.408 101 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.217 101 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.217 101 G C 1.743 176.186 174.900 -0.761 0.000 1.150 101 G CA 0.902 45.359 45.100 -1.072 0.000 0.776 101 G HN 0.375 nan 8.290 nan 0.000 0.542 102 C N 0.978 119.978 119.300 -0.499 0.000 2.440 102 C HA 0.272 4.730 4.460 -0.003 0.000 0.278 102 C C 3.146 178.071 174.990 -0.109 0.000 1.295 102 C CA 0.536 59.489 59.018 -0.109 0.000 1.738 102 C CB -0.779 27.005 27.740 0.073 0.000 1.987 102 C HN 0.506 nan 8.230 nan 0.000 0.492 103 A N -0.089 122.637 122.820 -0.156 0.000 2.268 103 A HA 0.178 4.496 4.320 -0.003 0.000 0.221 103 A C 1.529 179.056 177.584 -0.095 0.000 1.287 103 A CA 0.864 52.842 52.037 -0.099 0.000 0.902 103 A CB -0.342 18.597 19.000 -0.102 0.000 0.877 103 A HN 0.558 nan 8.150 nan 0.000 0.487 104 S N -0.920 114.711 115.700 -0.116 0.000 2.787 104 S HA 0.082 4.551 4.470 -0.003 0.000 0.255 104 S C 0.421 174.986 174.600 -0.058 0.000 1.051 104 S CA -0.467 57.678 58.200 -0.092 0.000 1.124 104 S CB 0.227 63.347 63.200 -0.134 0.000 1.104 104 S HN 0.562 nan 8.310 nan 0.000 0.623 105 D N 3.026 123.400 120.400 -0.043 0.000 1.825 105 D HA 0.048 4.687 4.640 -0.003 0.000 0.312 105 D C 1.213 177.503 176.300 -0.016 0.000 1.066 105 D CA 0.264 54.252 54.000 -0.020 0.000 0.826 105 D CB -0.166 40.631 40.800 -0.006 0.000 1.144 105 D HN 0.212 nan 8.370 nan 0.000 0.392 111 W N 2.239 123.491 121.300 -0.080 0.000 3.290 111 W HA 0.594 5.254 4.660 -0.000 0.000 0.287 111 W C 0.447 176.867 176.519 -0.164 0.000 1.288 111 W CA -1.156 56.110 57.345 -0.132 0.000 1.725 111 W CB -0.002 29.409 29.460 -0.081 0.000 1.103 111 W HN 0.324 nan 8.180 nan 0.000 0.670 112 I N 2.311 122.935 120.570 0.091 0.000 2.234 112 I HA 0.052 4.220 4.170 -0.003 0.000 0.287 112 I C 0.945 177.064 176.117 0.003 0.000 1.131 112 I CA -0.237 61.076 61.300 0.023 0.000 1.335 112 I CB -0.846 37.162 38.000 0.013 0.000 1.511 112 I HN -0.220 nan 8.210 nan 0.000 0.588 113 T N -0.473 114.065 114.554 -0.027 0.000 2.855 113 T HA 0.035 4.384 4.350 -0.003 0.000 0.314 113 T C 1.294 176.021 174.700 0.045 0.000 1.077 113 T CA -0.463 61.638 62.100 0.002 0.000 1.095 113 T CB 1.282 70.152 68.868 0.004 0.000 0.987 113 T HN 0.467 nan 8.240 nan 0.000 0.546 114 R N 1.455 121.979 120.500 0.041 0.000 2.154 114 R HA -0.087 4.251 4.340 -0.003 0.000 0.248 114 R C 2.447 178.797 176.300 0.084 0.000 1.155 114 R CA 2.246 58.376 56.100 0.050 0.000 0.979 114 R CB -1.233 29.089 30.300 0.037 0.000 0.869 114 R HN 0.903 nan 8.270 nan 0.000 0.452 115 G N -1.200 107.664 108.800 0.106 0.000 2.403 115 G HA2 -0.136 3.822 3.960 -0.003 0.000 0.216 115 G HA3 -0.136 3.822 3.960 -0.003 0.000 0.216 115 G C 1.364 176.385 174.900 0.201 0.000 1.154 115 G CA 0.690 45.877 45.100 0.146 0.000 0.784 115 G HN 0.240 nan 8.290 nan 0.000 0.538 116 V N 0.686 120.729 119.914 0.214 0.000 2.427 116 V HA -0.137 3.981 4.120 -0.003 0.000 0.248 116 V C 2.981 179.285 176.094 0.349 0.000 1.051 116 V CA 1.249 63.734 62.300 0.308 0.000 1.048 116 V CB -0.217 31.723 31.823 0.194 0.000 0.666 116 V HN 0.232 nan 8.190 nan 0.000 0.456 117 V N -0.043 119.995 119.914 0.206 0.000 2.358 117 V HA -0.258 3.861 4.120 -0.003 0.000 0.246 117 V C 2.411 178.664 176.094 0.266 0.000 1.047 117 V CA 2.041 64.451 62.300 0.183 0.000 1.035 117 V CB -0.618 31.258 31.823 0.088 0.000 0.658 117 V HN 0.591 nan 8.190 nan 0.000 0.452 118 E N 0.189 120.512 120.200 0.206 0.000 2.077 118 E HA -0.182 4.166 4.350 -0.003 0.000 0.193 118 E C 2.327 179.054 176.600 0.212 0.000 0.989 118 E CA 1.296 57.803 56.400 0.179 0.000 0.800 118 E CB -0.335 29.429 29.700 0.106 0.000 0.746 118 E HN 0.604 nan 8.360 nan 0.000 0.452 119 A N 0.501 123.452 122.820 0.218 0.000 1.858 119 A HA -0.186 4.132 4.320 -0.003 0.000 0.216 119 A C 1.793 179.431 177.584 0.090 0.000 1.190 119 A CA 1.309 53.431 52.037 0.142 0.000 0.617 119 A CB -0.821 18.259 19.000 0.134 0.000 0.827 119 A HN 0.283 nan 8.150 nan 0.000 0.443 120 Y N -1.306 119.137 120.300 0.238 0.000 2.509 120 Y HA -0.122 4.426 4.550 -0.002 0.000 0.293 120 Y C 2.447 178.490 175.900 0.239 0.000 1.133 120 Y CA 1.243 59.499 58.100 0.260 0.000 1.283 120 Y CB -0.298 38.368 38.460 0.343 0.000 1.001 120 Y HN 0.493 nan 8.280 nan 0.000 0.555 121 H N 0.555 119.806 119.070 0.301 0.000 2.389 121 H HA -0.041 4.513 4.556 -0.003 0.000 0.299 121 H C 2.012 177.371 175.328 0.051 0.000 1.081 121 H CA 1.401 57.577 56.048 0.212 0.000 1.345 121 H CB 0.267 30.147 29.762 0.197 0.000 1.393 121 H HN 0.286 nan 8.280 nan 0.000 0.520 122 R N -0.075 120.548 120.500 0.205 0.000 2.075 122 R HA -0.059 4.280 4.340 -0.003 0.000 0.232 122 R C 2.618 178.931 176.300 0.021 0.000 1.126 122 R CA 0.919 57.076 56.100 0.096 0.000 0.963 122 R CB -0.122 30.218 30.300 0.068 0.000 0.858 122 R HN 0.281 nan 8.270 nan 0.000 0.435 123 L N -0.391 120.826 121.223 -0.010 0.000 2.275 123 L HA -0.176 4.162 4.340 -0.003 0.000 0.215 123 L C 2.413 179.191 176.870 -0.153 0.000 1.119 123 L CA 1.066 55.889 54.840 -0.029 0.000 0.790 123 L CB -0.471 41.549 42.059 -0.065 0.000 0.919 123 L HN 0.286 nan 8.230 nan 0.000 0.443 124 H N 0.545 119.368 119.070 -0.412 0.000 2.343 124 H HA -0.110 4.444 4.556 -0.003 0.000 0.303 124 H C 2.041 177.165 175.328 -0.340 0.000 1.068 124 H CA 1.578 57.214 56.048 -0.687 0.000 1.359 124 H CB 0.142 29.047 29.762 -1.428 0.000 1.402 124 H HN 0.250 nan 8.280 nan 0.000 0.515 125 E N 0.175 120.186 120.200 -0.315 0.000 2.160 125 E HA -0.134 4.215 4.350 -0.003 0.000 0.195 125 E C 1.856 178.341 176.600 -0.191 0.000 0.991 125 E CA 1.157 57.416 56.400 -0.235 0.000 0.810 125 E CB 0.013 29.692 29.700 -0.035 0.000 0.742 125 E HN 0.513 nan 8.360 nan 0.000 0.466 126 L N -0.543 120.600 121.223 -0.135 0.000 2.558 126 L HA 0.147 4.485 4.340 -0.003 0.000 0.225 126 L C 1.283 178.014 176.870 -0.233 0.000 1.128 126 L CA 0.355 55.149 54.840 -0.077 0.000 0.868 126 L CB 0.103 42.218 42.059 0.092 0.000 1.006 126 L HN 0.273 nan 8.230 nan 0.000 0.454 127 G N -0.235 108.373 108.800 -0.321 0.000 2.132 127 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.228 127 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.228 127 G C 0.305 174.897 174.900 -0.514 0.000 1.000 127 G CA 0.373 45.264 45.100 -0.350 0.000 0.693 127 G HN 0.527 nan 8.290 nan 0.000 0.515 128 H N -0.368 118.515 119.070 -0.311 0.000 2.681 128 H HA 0.614 5.168 4.556 -0.003 0.000 0.268 128 H C 1.599 176.504 175.328 -0.705 0.000 0.967 128 H CA 0.834 56.671 56.048 -0.351 0.000 1.233 128 H CB 0.796 30.451 29.762 -0.180 0.000 1.445 128 H HN 0.692 nan 8.280 nan 0.000 0.494 129 A N 1.325 123.753 122.820 -0.654 0.000 2.317 129 A HA 0.517 4.835 4.320 -0.003 0.000 0.327 129 A C -0.846 176.282 177.584 -0.760 0.000 1.178 129 A CA -0.553 51.181 52.037 -0.506 0.000 0.817 129 A CB 0.744 19.673 19.000 -0.119 0.000 1.189 129 A HN 0.325 nan 8.150 nan 0.000 0.489 130 H N 0.456 119.623 119.070 0.162 0.000 2.894 130 H HA 0.720 5.274 4.556 -0.003 0.000 0.368 130 H C -0.546 175.058 175.328 0.460 0.000 1.181 130 H CA -0.312 55.865 56.048 0.215 0.000 1.146 130 H CB 2.080 31.742 29.762 -0.166 0.000 1.839 130 H HN 0.793 nan 8.280 nan 0.000 0.557 131 S N 0.753 116.765 115.700 0.521 0.000 2.570 131 S HA 0.663 5.131 4.470 -0.003 0.000 0.286 131 S C -0.851 173.872 174.600 0.204 0.000 1.099 131 S CA -0.779 57.601 58.200 0.300 0.000 0.913 131 S CB 1.696 64.978 63.200 0.137 0.000 1.085 131 S HN 0.319 nan 8.310 nan 0.000 0.480 132 I N 1.777 122.389 120.570 0.071 0.000 2.418 132 I HA 0.490 4.658 4.170 -0.003 0.000 0.287 132 I C -0.624 175.467 176.117 -0.042 0.000 1.008 132 I CA -0.309 61.009 61.300 0.029 0.000 1.104 132 I CB 1.673 39.651 38.000 -0.037 0.000 1.264 132 I HN 0.688 nan 8.210 nan 0.000 0.438 133 E N 4.540 124.726 120.200 -0.025 0.000 2.191 133 E HA 0.652 5.000 4.350 -0.003 0.000 0.274 133 E C -1.060 175.381 176.600 -0.265 0.000 0.948 133 E CA -0.598 55.686 56.400 -0.193 0.000 0.802 133 E CB 1.974 31.601 29.700 -0.122 0.000 1.137 133 E HN 0.223 nan 8.360 nan 0.000 0.397 134 V N 3.036 122.656 119.914 -0.490 0.000 2.378 134 V HA 0.400 4.518 4.120 -0.003 0.000 0.288 134 V C -1.143 174.664 176.094 -0.479 0.000 1.016 134 V CA -0.837 61.236 62.300 -0.377 0.000 0.840 134 V CB 0.359 31.897 31.823 -0.476 0.000 0.994 134 V HN 0.601 nan 8.190 nan 0.000 0.431 135 W N 3.978 125.284 121.300 0.009 0.000 2.573 135 W HA 0.751 5.409 4.660 -0.002 0.000 0.326 135 W C 0.187 176.826 176.519 0.200 0.000 1.049 135 W CA -0.821 56.576 57.345 0.086 0.000 1.220 135 W CB 1.375 30.903 29.460 0.114 0.000 1.373 135 W HN 0.355 nan 8.180 nan 0.000 0.507 136 R N 3.096 123.853 120.500 0.429 0.000 2.312 136 R HA 0.294 4.632 4.340 -0.003 0.000 0.310 136 R C 0.294 176.787 176.300 0.323 0.000 1.064 136 R CA -0.359 56.004 56.100 0.440 0.000 0.983 136 R CB -0.480 30.077 30.300 0.427 0.000 1.139 136 R HN 0.785 nan 8.270 nan 0.000 0.536 137 E N 1.257 121.622 120.200 0.276 0.000 3.045 137 E HA -0.292 4.056 4.350 -0.003 0.000 0.350 137 E C -0.468 176.260 176.600 0.214 0.000 1.445 137 E CA 1.710 58.224 56.400 0.189 0.000 1.442 137 E CB -0.874 28.915 29.700 0.148 0.000 1.762 137 E HN 0.793 nan 8.360 nan 0.000 0.524 138 D N 1.396 121.908 120.400 0.187 0.000 2.342 138 D HA 0.108 4.746 4.640 -0.003 0.000 0.221 138 D C -0.012 176.487 176.300 0.331 0.000 1.101 138 D CA 0.387 54.500 54.000 0.187 0.000 0.837 138 D CB 0.239 41.102 40.800 0.105 0.000 0.938 138 D HN 0.182 nan 8.370 nan 0.000 0.508 139 E N 0.569 120.998 120.200 0.381 0.000 2.158 139 E HA 0.354 4.703 4.350 -0.003 0.000 0.271 139 E C -1.298 175.483 176.600 0.302 0.000 0.911 139 E CA -0.941 55.658 56.400 0.332 0.000 0.767 139 E CB 1.391 31.211 29.700 0.200 0.000 1.120 139 E HN 0.040 nan 8.360 nan 0.000 0.405 140 L N 5.960 127.243 121.223 0.100 0.000 2.433 140 L HA 0.174 4.512 4.340 -0.003 0.000 0.275 140 L C 0.293 177.086 176.870 -0.128 0.000 1.128 140 L CA 0.395 55.002 54.840 -0.388 0.000 0.875 140 L CB 0.922 42.670 42.059 -0.518 0.000 1.171 140 L HN 0.629 nan 8.230 nan 0.000 0.463 141 V N 2.196 121.985 119.914 -0.207 0.000 3.477 141 V HA 0.817 4.935 4.120 -0.003 0.000 0.297 141 V C 0.577 176.456 176.094 -0.358 0.000 1.433 141 V CA 0.452 62.662 62.300 -0.150 0.000 1.052 141 V CB -0.427 31.326 31.823 -0.115 0.000 0.895 141 V HN 0.902 nan 8.190 nan 0.000 0.438 142 G N -1.714 106.705 108.800 -0.635 0.000 2.342 142 G HA2 0.704 4.663 3.960 -0.003 0.000 0.297 142 G HA3 0.704 4.663 3.960 -0.003 0.000 0.297 142 G C -0.459 173.724 174.900 -1.196 0.000 1.313 142 G CA 0.295 44.637 45.100 -1.264 0.000 0.830 142 G HN 1.374 nan 8.290 nan 0.000 0.506 143 G N -1.516 106.628 108.800 -1.093 0.000 2.352 143 G HA2 0.719 4.678 3.960 -0.003 0.000 0.283 143 G HA3 0.719 4.678 3.960 -0.003 0.000 0.283 143 G C -0.885 173.818 174.900 -0.328 0.000 1.308 143 G CA 0.666 45.455 45.100 -0.518 0.000 0.892 143 G HN 2.378 nan 8.290 nan 0.000 0.504 144 M N -1.655 117.872 119.600 -0.121 0.000 2.853 144 M HA 0.780 5.258 4.480 -0.003 0.000 0.273 144 M C -1.511 174.812 176.300 0.039 0.000 1.128 144 M CA -1.011 54.250 55.300 -0.065 0.000 0.814 144 M CB 1.609 34.091 32.600 -0.196 0.000 1.667 144 M HN 1.994 nan 8.290 nan 0.000 0.519 145 Y N -1.010 119.196 120.300 -0.157 0.000 2.655 145 Y HA 1.060 5.609 4.550 -0.002 0.000 0.336 145 Y C -0.556 175.320 175.900 -0.041 0.000 1.154 145 Y CA -0.416 57.639 58.100 -0.075 0.000 1.055 145 Y CB 1.277 39.543 38.460 -0.324 0.000 1.295 145 Y HN 1.297 nan 8.280 nan 0.000 0.465 146 G N -0.280 108.568 108.800 0.079 0.000 2.489 146 G HA2 0.503 4.461 3.960 -0.003 0.000 0.305 146 G HA3 0.503 4.461 3.960 -0.003 0.000 0.305 146 G C -2.452 172.258 174.900 -0.316 0.000 1.311 146 G CA -0.749 44.060 45.100 -0.484 0.000 0.813 146 G HN 0.780 nan 8.290 nan 0.000 0.480 147 V N 1.207 120.749 119.914 -0.619 0.000 2.376 147 V HA 0.651 4.769 4.120 -0.003 0.000 0.287 147 V C 0.735 176.658 176.094 -0.284 0.000 1.015 147 V CA -0.348 61.697 62.300 -0.423 0.000 0.834 147 V CB 0.827 32.233 31.823 -0.694 0.000 1.001 147 V HN 1.309 nan 8.190 nan 0.000 0.428 148 A N 4.114 126.957 122.820 0.038 0.000 2.477 148 A HA 0.504 4.823 4.320 -0.003 0.000 0.246 148 A C 0.197 177.940 177.584 0.265 0.000 1.078 148 A CA 0.102 52.358 52.037 0.364 0.000 0.770 148 A CB 0.348 19.578 19.000 0.384 0.000 1.011 148 A HN 0.798 nan 8.150 nan 0.000 0.494 149 Q N 1.438 121.435 119.800 0.328 0.000 3.048 149 Q HA 0.464 4.802 4.340 -0.003 0.000 0.337 149 Q C 0.528 176.697 176.000 0.283 0.000 0.845 149 Q CA 0.943 56.900 55.803 0.256 0.000 0.942 149 Q CB 0.204 29.066 28.738 0.207 0.000 1.454 149 Q HN 1.962 nan 8.270 nan 0.000 0.392 150 G N 0.247 109.235 108.800 0.314 0.000 2.588 150 G HA2 -0.382 3.577 3.960 -0.003 0.000 0.273 150 G HA3 -0.382 3.577 3.960 -0.003 0.000 0.273 150 G C 0.630 175.697 174.900 0.278 0.000 1.211 150 G CA 0.420 45.674 45.100 0.257 0.000 0.958 150 G HN 0.813 nan 8.290 nan 0.000 0.543 151 T N -0.837 113.829 114.554 0.187 0.000 3.163 151 T HA 0.594 4.942 4.350 -0.003 0.000 0.252 151 T C 0.440 175.305 174.700 0.274 0.000 1.056 151 T CA 1.103 63.263 62.100 0.100 0.000 0.947 151 T CB 0.364 69.208 68.868 -0.039 0.000 1.016 151 T HN 1.235 nan 8.240 nan 0.000 0.554 152 L N 1.011 122.469 121.223 0.391 0.000 2.334 152 L HA 0.795 5.133 4.340 -0.003 0.000 0.276 152 L C -1.535 175.674 176.870 0.565 0.000 1.014 152 L CA -1.521 53.575 54.840 0.427 0.000 0.815 152 L CB 1.723 43.935 42.059 0.255 0.000 1.268 152 L HN 0.207 nan 8.230 nan 0.000 0.428 153 F N 4.853 124.991 119.950 0.314 0.000 2.460 153 F HA 0.452 4.977 4.527 -0.004 0.000 0.341 153 F C -0.636 175.189 175.800 0.042 0.000 1.130 153 F CA -0.876 57.222 58.000 0.163 0.000 0.962 153 F CB 0.961 39.949 39.000 -0.021 0.000 1.171 153 F HN 0.481 nan 8.300 nan 0.000 0.436 154 C N 5.324 124.276 119.300 -0.581 0.000 2.289 154 C HA 0.536 4.994 4.460 -0.003 0.000 0.340 154 C C 1.138 175.603 174.990 -0.874 0.000 1.152 154 C CA -0.771 57.948 59.018 -0.498 0.000 1.650 154 C CB -0.919 26.687 27.740 -0.225 0.000 2.203 154 C HN 1.014 nan 8.230 nan 0.000 0.511 155 G N 2.988 111.394 108.800 -0.656 0.000 2.361 155 G HA2 0.253 4.211 3.960 -0.003 0.000 0.260 155 G HA3 0.253 4.211 3.960 -0.003 0.000 0.260 155 G C 0.631 175.156 174.900 -0.626 0.000 1.261 155 G CA 0.017 44.755 45.100 -0.603 0.000 0.897 155 G HN 0.763 nan 8.290 nan 0.000 0.499 156 E N 0.472 120.219 120.200 -0.756 0.000 2.110 156 E HA 0.136 4.484 4.350 -0.003 0.000 0.193 156 E C 0.851 176.978 176.600 -0.788 0.000 0.950 156 E CA 0.691 56.573 56.400 -0.864 0.000 0.840 156 E CB 0.705 29.645 29.700 -1.267 0.000 0.809 156 E HN 0.452 nan 8.360 nan 0.000 0.465 157 S N -0.876 114.342 115.700 -0.805 0.000 2.622 157 S HA 0.465 4.933 4.470 -0.003 0.000 0.275 157 S C -1.528 172.899 174.600 -0.288 0.000 1.112 157 S CA -0.682 57.238 58.200 -0.466 0.000 0.837 157 S CB 0.402 63.412 63.200 -0.318 0.000 1.082 157 S HN 0.126 nan 8.310 nan 0.000 0.456 158 M N 2.409 121.911 119.600 -0.164 0.000 2.691 158 M HA 0.916 5.394 4.480 -0.003 0.000 0.293 158 M C -1.077 175.248 176.300 0.042 0.000 1.259 158 M CA -0.943 54.302 55.300 -0.091 0.000 0.827 158 M CB 1.700 34.174 32.600 -0.210 0.000 1.753 158 M HN 0.656 nan 8.290 nan 0.000 0.465 159 F N -1.146 118.731 119.950 -0.122 0.000 2.654 159 F HA 0.875 5.401 4.527 -0.003 0.000 0.308 159 F C -1.360 174.369 175.800 -0.118 0.000 1.108 159 F CA -0.738 57.199 58.000 -0.106 0.000 0.957 159 F CB 1.716 40.648 39.000 -0.113 0.000 1.309 159 F HN 0.751 nan 8.300 nan 0.000 0.446 160 S N 1.707 117.335 115.700 -0.119 0.000 2.548 160 S HA 0.625 5.093 4.470 -0.003 0.000 0.276 160 S C -0.351 174.226 174.600 -0.037 0.000 1.129 160 S CA -0.739 57.324 58.200 -0.229 0.000 0.931 160 S CB 1.552 64.642 63.200 -0.183 0.000 1.068 160 S HN 0.793 nan 8.310 nan 0.000 0.480 161 R N 2.582 123.049 120.500 -0.056 0.000 2.509 161 R HA 0.402 4.740 4.340 -0.003 0.000 0.297 161 R C -0.333 175.969 176.300 0.004 0.000 0.951 161 R CA 0.122 56.234 56.100 0.020 0.000 1.103 161 R CB 0.103 30.449 30.300 0.077 0.000 1.283 161 R HN 0.697 nan 8.270 nan 0.000 0.534 162 M N 0.580 120.161 119.600 -0.031 0.000 2.371 162 M HA 0.225 4.703 4.480 -0.003 0.000 0.287 162 M C -1.148 175.180 176.300 0.046 0.000 1.149 162 M CA -0.767 54.566 55.300 0.055 0.000 0.929 162 M CB 2.755 35.457 32.600 0.171 0.000 1.683 162 M HN -0.219 nan 8.290 nan 0.000 0.470 163 E N 2.870 123.100 120.200 0.051 0.000 2.765 163 E HA -0.089 4.259 4.350 -0.003 0.000 0.256 163 E C -0.090 176.450 176.600 -0.100 0.000 0.935 163 E CA 1.552 57.922 56.400 -0.051 0.000 0.954 163 E CB 0.053 29.702 29.700 -0.085 0.000 0.908 163 E HN 0.655 nan 8.360 nan 0.000 0.500 164 N N 1.562 120.149 118.700 -0.189 0.000 2.753 164 N HA -0.306 4.432 4.740 -0.003 0.000 0.251 164 N C 0.527 176.002 175.510 -0.059 0.000 1.097 164 N CA 1.039 53.964 53.050 -0.210 0.000 0.786 164 N CB -1.540 36.584 38.487 -0.605 0.000 1.137 164 N HN 0.475 nan 8.380 nan 0.000 0.566 165 A N 0.602 123.328 122.820 -0.156 0.000 1.845 165 A HA -0.132 4.187 4.320 -0.003 0.000 0.215 165 A C 2.245 179.613 177.584 -0.360 0.000 1.195 165 A CA 2.563 54.329 52.037 -0.451 0.000 0.616 165 A CB -0.938 17.740 19.000 -0.537 0.000 0.832 165 A HN 0.646 nan 8.150 nan 0.000 0.443 166 S N -0.039 115.480 115.700 -0.301 0.000 2.399 166 S HA -0.179 4.290 4.470 -0.003 0.000 0.231 166 S C 1.823 176.314 174.600 -0.182 0.000 1.022 166 S CA 1.538 59.576 58.200 -0.270 0.000 0.983 166 S CB -0.385 62.694 63.200 -0.202 0.000 0.803 166 S HN 0.578 nan 8.310 nan 0.000 0.480 167 K N 1.043 121.372 120.400 -0.119 0.000 2.057 167 K HA -0.082 4.236 4.320 -0.003 0.000 0.207 167 K C 2.682 179.207 176.600 -0.124 0.000 1.049 167 K CA 1.729 57.961 56.287 -0.093 0.000 0.931 167 K CB -0.652 31.811 32.500 -0.061 0.000 0.714 167 K HN 0.746 nan 8.250 nan 0.000 0.440 168 T N -0.941 113.545 114.554 -0.113 0.000 2.915 168 T HA -0.025 4.323 4.350 -0.003 0.000 0.269 168 T C 2.047 176.645 174.700 -0.170 0.000 1.071 168 T CA 0.970 62.976 62.100 -0.156 0.000 1.132 168 T CB -0.137 68.747 68.868 0.026 0.000 0.878 168 T HN 0.149 nan 8.240 nan 0.000 0.479 169 A N 1.401 124.120 122.820 -0.168 0.000 1.877 169 A HA 0.160 4.478 4.320 -0.003 0.000 0.216 169 A C 2.302 179.834 177.584 -0.086 0.000 1.186 169 A CA 1.569 53.516 52.037 -0.150 0.000 0.620 169 A CB -0.895 17.967 19.000 -0.229 0.000 0.822 169 A HN 0.491 nan 8.150 nan 0.000 0.443 170 L N -0.970 120.191 121.223 -0.103 0.000 2.131 170 L HA 0.005 4.343 4.340 -0.003 0.000 0.206 170 L C 2.180 179.056 176.870 0.010 0.000 1.087 170 L CA 1.491 56.309 54.840 -0.038 0.000 0.767 170 L CB -0.477 41.528 42.059 -0.090 0.000 0.917 170 L HN 0.373 nan 8.230 nan 0.000 0.441 171 L N -1.159 120.018 121.223 -0.077 0.000 1.994 171 L HA -0.134 4.205 4.340 -0.003 0.000 0.208 171 L C 2.352 179.171 176.870 -0.085 0.000 1.071 171 L CA 2.010 56.783 54.840 -0.111 0.000 0.745 171 L CB -0.975 40.935 42.059 -0.249 0.000 0.892 171 L HN 0.082 nan 8.230 nan 0.000 0.431 172 V N -0.327 119.519 119.914 -0.114 0.000 2.295 172 V HA -0.311 3.807 4.120 -0.003 0.000 0.246 172 V C 2.380 178.503 176.094 0.047 0.000 1.049 172 V CA 2.123 64.402 62.300 -0.035 0.000 1.024 172 V CB -0.984 30.824 31.823 -0.025 0.000 0.648 172 V HN 0.556 nan 8.190 nan 0.000 0.447 173 F N 0.723 120.632 119.950 -0.069 0.000 2.065 173 F HA -0.272 4.252 4.527 -0.004 0.000 0.298 173 F C 2.481 178.291 175.800 0.017 0.000 1.112 173 F CA 1.920 59.882 58.000 -0.064 0.000 1.212 173 F CB -0.824 38.084 39.000 -0.152 0.000 0.975 173 F HN 0.150 nan 8.300 nan 0.000 0.476 174 C N 0.656 119.958 119.300 0.002 0.000 2.413 174 C HA -0.190 4.268 4.460 -0.003 0.000 0.277 174 C C 2.677 177.656 174.990 -0.019 0.000 1.265 174 C CA 1.428 60.441 59.018 -0.008 0.000 1.752 174 C CB -1.297 26.493 27.740 0.084 0.000 1.998 174 C HN 0.566 nan 8.230 nan 0.000 0.489 175 E N 0.434 120.627 120.200 -0.012 0.000 2.015 175 E HA -0.222 4.126 4.350 -0.003 0.000 0.191 175 E C 2.106 178.719 176.600 0.023 0.000 0.991 175 E CA 1.227 57.636 56.400 0.015 0.000 0.802 175 E CB -0.239 29.485 29.700 0.040 0.000 0.759 175 E HN 0.525 nan 8.360 nan 0.000 0.447 176 E N 0.573 120.775 120.200 0.004 0.000 2.058 176 E HA -0.213 4.135 4.350 -0.003 0.000 0.194 176 E C 1.669 178.338 176.600 0.115 0.000 0.997 176 E CA 1.027 57.459 56.400 0.053 0.000 0.801 176 E CB -0.293 29.370 29.700 -0.060 0.000 0.746 176 E HN 0.140 nan 8.360 nan 0.000 0.450 177 F N 0.742 120.477 119.950 -0.357 0.000 2.026 177 F HA -0.164 4.360 4.527 -0.004 0.000 0.296 177 F C 2.102 177.727 175.800 -0.292 0.000 1.133 177 F CA 1.744 59.434 58.000 -0.516 0.000 1.188 177 F CB -0.768 37.717 39.000 -0.857 0.000 0.968 177 F HN 0.056 nan 8.300 nan 0.000 0.476 178 I N 0.047 120.533 120.570 -0.140 0.000 2.118 178 I HA -0.328 3.841 4.170 -0.003 0.000 0.241 178 I C 2.734 178.763 176.117 -0.146 0.000 1.070 178 I CA 1.647 62.845 61.300 -0.170 0.000 1.327 178 I CB -1.525 36.444 38.000 -0.052 0.000 1.034 178 I HN 0.314 nan 8.210 nan 0.000 0.405 179 G N -0.202 108.575 108.800 -0.037 0.000 2.562 179 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.223 179 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.223 179 G C 0.970 175.779 174.900 -0.151 0.000 1.102 179 G CA 1.253 46.332 45.100 -0.035 0.000 0.742 179 G HN 0.517 nan 8.290 nan 0.000 0.587 180 H N -1.348 117.587 119.070 -0.225 0.000 2.512 180 H HA 0.435 4.989 4.556 -0.003 0.000 0.276 180 H C 1.559 176.649 175.328 -0.396 0.000 1.126 180 H CA -0.059 55.826 56.048 -0.271 0.000 1.060 180 H CB 0.539 30.154 29.762 -0.245 0.000 1.646 180 H HN 0.360 nan 8.280 nan 0.000 0.571 181 G N -0.287 108.324 108.800 -0.316 0.000 2.184 181 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.206 181 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.206 181 G C 0.840 175.411 174.900 -0.549 0.000 0.995 181 G CA -0.279 44.614 45.100 -0.344 0.000 0.651 181 G HN 0.722 nan 8.290 nan 0.000 0.511 182 G N -0.238 107.993 108.800 -0.948 0.000 2.414 182 G HA2 0.425 4.384 3.960 -0.003 0.000 0.236 182 G HA3 0.425 4.384 3.960 -0.003 0.000 0.236 182 G C 0.634 175.034 174.900 -0.834 0.000 1.293 182 G CA 1.005 44.986 45.100 -1.866 0.000 0.869 182 G HN 0.373 nan 8.290 nan 0.000 0.556 183 K N 0.170 120.293 120.400 -0.462 0.000 2.424 183 K HA 0.434 4.752 4.320 -0.003 0.000 0.200 183 K C 0.437 177.119 176.600 0.137 0.000 1.279 183 K CA 0.159 56.415 56.287 -0.051 0.000 0.918 183 K CB 0.277 32.769 32.500 -0.014 0.000 1.287 183 K HN 0.404 nan 8.250 nan 0.000 0.502 184 L N 0.542 121.893 121.223 0.214 0.000 2.540 184 L HA 0.500 4.838 4.340 -0.003 0.000 0.256 184 L C -1.580 175.425 176.870 0.225 0.000 1.001 184 L CA -0.875 53.979 54.840 0.023 0.000 0.843 184 L CB 2.165 44.013 42.059 -0.352 0.000 1.436 184 L HN -0.066 nan 8.230 nan 0.000 0.410 185 I N 1.723 122.322 120.570 0.048 0.000 2.439 185 I HA 0.199 4.367 4.170 -0.003 0.000 0.283 185 I C -0.880 175.209 176.117 -0.047 0.000 1.023 185 I CA -0.522 60.835 61.300 0.095 0.000 1.100 185 I CB 1.811 39.887 38.000 0.126 0.000 1.238 185 I HN 0.470 nan 8.210 nan 0.000 0.445 186 D N 4.708 125.090 120.400 -0.029 0.000 2.390 186 D HA 0.138 4.776 4.640 -0.003 0.000 0.249 186 D C 0.280 176.434 176.300 -0.244 0.000 1.144 186 D CA 0.033 53.966 54.000 -0.112 0.000 0.880 186 D CB 1.156 41.947 40.800 -0.015 0.000 1.182 186 D HN 0.540 nan 8.370 nan 0.000 0.451 187 C N 2.515 121.640 119.300 -0.291 0.000 3.183 187 C HA 0.173 4.631 4.460 -0.003 0.000 0.285 187 C C 1.362 176.083 174.990 -0.448 0.000 1.313 187 C CA -0.161 58.650 59.018 -0.345 0.000 1.711 187 C CB -1.402 26.177 27.740 -0.269 0.000 2.135 187 C HN 0.838 nan 8.230 nan 0.000 0.651 188 Q N -0.195 119.329 119.800 -0.460 0.000 1.907 188 Q HA -0.268 4.070 4.340 -0.003 0.000 0.186 188 Q C 0.108 175.926 176.000 -0.303 0.000 2.907 188 Q CA 2.303 57.816 55.803 -0.484 0.000 0.280 188 Q CB -1.271 26.836 28.738 -1.052 0.000 0.444 188 Q HN 0.435 nan 8.270 nan 0.000 0.393 189 V N 0.446 120.138 119.914 -0.371 0.000 2.769 189 V HA 0.519 4.637 4.120 -0.003 0.000 0.312 189 V C -0.408 175.564 176.094 -0.203 0.000 1.061 189 V CA -0.864 61.304 62.300 -0.220 0.000 0.931 189 V CB 1.916 33.625 31.823 -0.191 0.000 1.010 189 V HN 0.373 nan 8.190 nan 0.000 0.433 190 L N 4.548 125.701 121.223 -0.118 0.000 2.350 190 L HA 0.550 4.888 4.340 -0.003 0.000 0.275 190 L C -0.299 176.520 176.870 -0.084 0.000 1.099 190 L CA 0.449 55.230 54.840 -0.099 0.000 0.808 190 L CB 1.049 43.075 42.059 -0.056 0.000 1.149 190 L HN 1.142 nan 8.230 nan 0.000 0.442 191 N N 1.227 119.875 118.700 -0.087 0.000 2.972 191 N HA 0.301 5.039 4.740 -0.003 0.000 0.262 191 N C 0.087 175.571 175.510 -0.042 0.000 1.478 191 N CA -0.656 52.354 53.050 -0.066 0.000 0.841 191 N CB 0.478 38.913 38.487 -0.086 0.000 1.512 191 N HN 0.329 nan 8.380 nan 0.000 0.548 192 D N -0.779 119.604 120.400 -0.028 0.000 2.103 192 D HA -0.225 4.413 4.640 -0.003 0.000 0.190 192 D C 1.267 177.588 176.300 0.034 0.000 0.997 192 D CA 1.857 55.850 54.000 -0.011 0.000 0.833 192 D CB -0.610 40.175 40.800 -0.024 0.000 0.961 192 D HN 0.716 nan 8.370 nan 0.000 0.447 193 H N -0.528 118.490 119.070 -0.086 0.000 2.299 193 H HA -0.098 4.455 4.556 -0.005 0.000 0.302 193 H C 2.067 177.342 175.328 -0.090 0.000 1.078 193 H CA 1.612 57.607 56.048 -0.088 0.000 1.323 193 H CB 0.186 29.887 29.762 -0.102 0.000 1.381 193 H HN 0.003 nan 8.280 nan 0.000 0.498 194 T N -0.342 114.170 114.554 -0.069 0.000 2.803 194 T HA -0.154 4.194 4.350 -0.003 0.000 0.269 194 T C 1.999 176.650 174.700 -0.080 0.000 1.052 194 T CA 1.131 63.137 62.100 -0.157 0.000 1.136 194 T CB -0.457 68.300 68.868 -0.185 0.000 0.864 194 T HN 0.518 nan 8.240 nan 0.000 0.467 195 A N 1.060 123.855 122.820 -0.042 0.000 1.898 195 A HA -0.025 4.294 4.320 -0.003 0.000 0.216 195 A C 2.537 180.113 177.584 -0.013 0.000 1.181 195 A CA 2.081 54.102 52.037 -0.027 0.000 0.620 195 A CB -0.904 18.082 19.000 -0.024 0.000 0.819 195 A HN 0.690 nan 8.150 nan 0.000 0.442 196 S N -0.282 115.423 115.700 0.007 0.000 2.537 196 S HA 0.026 4.495 4.470 -0.003 0.000 0.240 196 S C 1.421 176.038 174.600 0.029 0.000 0.981 196 S CA 1.190 59.395 58.200 0.008 0.000 0.948 196 S CB -0.472 62.750 63.200 0.036 0.000 0.759 196 S HN 0.445 nan 8.310 nan 0.000 0.531 197 L N 0.342 121.580 121.223 0.026 0.000 2.529 197 L HA 0.366 4.705 4.340 -0.003 0.000 0.223 197 L C 1.791 178.702 176.870 0.068 0.000 1.113 197 L CA 0.466 55.330 54.840 0.041 0.000 0.861 197 L CB -0.086 41.953 42.059 -0.035 0.000 1.012 197 L HN 0.582 nan 8.230 nan 0.000 0.461 198 G N -0.240 108.588 108.800 0.046 0.000 2.159 198 G HA2 -0.143 3.815 3.960 -0.003 0.000 0.170 198 G HA3 -0.143 3.815 3.960 -0.003 0.000 0.170 198 G C 0.294 175.232 174.900 0.062 0.000 1.007 198 G CA -0.216 44.929 45.100 0.075 0.000 0.672 198 G HN 0.367 nan 8.290 nan 0.000 0.507 199 A N -0.455 122.373 122.820 0.014 0.000 2.386 199 A HA 0.751 5.069 4.320 -0.003 0.000 0.248 199 A C 1.055 178.648 177.584 0.016 0.000 1.082 199 A CA 0.713 52.743 52.037 -0.011 0.000 0.789 199 A CB 0.210 19.170 19.000 -0.066 0.000 1.025 199 A HN 2.073 nan 8.150 nan 0.000 0.490 200 C N 0.012 119.328 119.300 0.027 0.000 3.318 200 C HA 0.864 5.322 4.460 -0.003 0.000 0.329 200 C C -0.708 174.311 174.990 0.049 0.000 1.449 200 C CA -0.864 58.190 59.018 0.061 0.000 1.397 200 C CB 0.735 28.557 27.740 0.137 0.000 1.810 200 C HN 0.875 nan 8.230 nan 0.000 0.449 201 E N 1.345 121.588 120.200 0.071 0.000 2.195 201 E HA 0.745 5.093 4.350 -0.003 0.000 0.271 201 E C -0.708 175.963 176.600 0.119 0.000 0.923 201 E CA -0.482 55.960 56.400 0.070 0.000 0.790 201 E CB 2.053 31.783 29.700 0.050 0.000 1.155 201 E HN 0.736 nan 8.360 nan 0.000 0.402 202 I N -1.247 119.402 120.570 0.132 0.000 2.802 202 I HA 0.482 4.650 4.170 -0.003 0.000 0.298 202 I C -3.047 173.159 176.117 0.147 0.000 1.176 202 I CA -3.070 58.334 61.300 0.174 0.000 1.025 202 I CB 1.203 39.373 38.000 0.283 0.000 1.243 202 I HN 0.193 nan 8.210 nan 0.000 0.424 203 P HA 0.082 nan 4.420 nan 0.000 0.264 203 P C 0.823 178.200 177.300 0.129 0.000 1.179 203 P CA 0.234 63.395 63.100 0.102 0.000 0.763 203 P CB 0.496 32.241 31.700 0.075 0.000 0.806 204 R N 4.228 124.801 120.500 0.120 0.000 2.117 204 R HA -0.226 4.112 4.340 -0.003 0.000 0.243 204 R C 1.997 178.387 176.300 0.150 0.000 1.143 204 R CA 1.973 58.168 56.100 0.159 0.000 0.968 204 R CB -0.130 30.242 30.300 0.120 0.000 0.863 204 R HN 0.483 nan 8.270 nan 0.000 0.444 205 R N -0.743 119.805 120.500 0.080 0.000 2.189 205 R HA -0.027 4.311 4.340 -0.003 0.000 0.218 205 R C 1.144 177.429 176.300 -0.025 0.000 1.074 205 R CA 1.534 57.652 56.100 0.030 0.000 0.991 205 R CB -0.163 30.146 30.300 0.014 0.000 0.883 205 R HN 0.119 nan 8.270 nan 0.000 0.457 206 D N 0.423 120.817 120.400 -0.010 0.000 2.091 206 D HA -0.149 4.489 4.640 -0.003 0.000 0.199 206 D C 1.562 177.734 176.300 -0.212 0.000 0.980 206 D CA 1.071 54.991 54.000 -0.134 0.000 0.831 206 D CB -0.276 40.522 40.800 -0.004 0.000 0.987 206 D HN 0.265 nan 8.370 nan 0.000 0.460 207 Y N 1.235 121.528 120.300 -0.010 0.000 2.145 207 Y HA -0.146 4.402 4.550 -0.003 0.000 0.286 207 Y C 1.905 177.855 175.900 0.084 0.000 1.145 207 Y CA 1.398 59.575 58.100 0.128 0.000 1.148 207 Y CB -0.473 38.063 38.460 0.126 0.000 0.981 207 Y HN -0.055 nan 8.280 nan 0.000 0.507 208 L N 0.379 121.525 121.223 -0.128 0.000 2.079 208 L HA -0.276 4.062 4.340 -0.003 0.000 0.210 208 L C 2.245 179.000 176.870 -0.192 0.000 1.081 208 L CA 1.337 56.067 54.840 -0.184 0.000 0.752 208 L CB -0.701 41.355 42.059 -0.005 0.000 0.896 208 L HN 0.308 nan 8.230 nan 0.000 0.433 209 N N -0.318 118.266 118.700 -0.193 0.000 2.039 209 N HA -0.206 4.532 4.740 -0.003 0.000 0.193 209 N C 1.871 177.320 175.510 -0.101 0.000 1.044 209 N CA 1.566 54.516 53.050 -0.165 0.000 0.847 209 N CB -0.627 37.721 38.487 -0.231 0.000 1.030 209 N HN 0.372 nan 8.380 nan 0.000 0.422 210 Y N 1.550 121.805 120.300 -0.075 0.000 2.102 210 Y HA -0.211 4.336 4.550 -0.004 0.000 0.280 210 Y C 2.594 178.423 175.900 -0.118 0.000 1.178 210 Y CA 0.438 58.503 58.100 -0.058 0.000 1.146 210 Y CB -0.357 38.076 38.460 -0.045 0.000 0.968 210 Y HN 0.066 nan 8.280 nan 0.000 0.504 211 L N 0.399 121.549 121.223 -0.122 0.000 1.971 211 L HA -0.354 3.985 4.340 -0.003 0.000 0.215 211 L C 1.856 178.717 176.870 -0.014 0.000 1.072 211 L CA 2.130 56.886 54.840 -0.142 0.000 0.758 211 L CB -0.581 41.305 42.059 -0.288 0.000 0.889 211 L HN 0.404 nan 8.230 nan 0.000 0.433 212 N N -1.370 117.318 118.700 -0.021 0.000 2.149 212 N HA -0.247 4.491 4.740 -0.003 0.000 0.188 212 N C 1.791 177.326 175.510 0.042 0.000 1.019 212 N CA 1.162 54.221 53.050 0.015 0.000 0.857 212 N CB -0.015 38.473 38.487 0.002 0.000 0.997 212 N HN 0.472 nan 8.380 nan 0.000 0.426 213 Q N 0.272 120.108 119.800 0.060 0.000 2.033 213 Q HA 0.021 4.359 4.340 -0.003 0.000 0.196 213 Q C 2.043 178.094 176.000 0.086 0.000 0.970 213 Q CA 1.010 56.861 55.803 0.081 0.000 0.828 213 Q CB 0.053 28.863 28.738 0.120 0.000 0.895 213 Q HN 0.471 nan 8.270 nan 0.000 0.440 214 M N 0.490 120.151 119.600 0.101 0.000 2.319 214 M HA -0.079 4.399 4.480 -0.003 0.000 0.265 214 M C 2.067 178.432 176.300 0.109 0.000 1.068 214 M CA 1.115 56.475 55.300 0.100 0.000 1.118 214 M CB -0.311 32.356 32.600 0.111 0.000 1.395 214 M HN 0.144 nan 8.290 nan 0.000 0.435 215 R N 1.148 121.710 120.500 0.104 0.000 2.193 215 R HA -0.058 4.281 4.340 -0.003 0.000 0.229 215 R C 1.602 177.968 176.300 0.110 0.000 1.110 215 R CA 1.149 57.320 56.100 0.118 0.000 0.988 215 R CB -0.666 29.696 30.300 0.102 0.000 0.871 215 R HN 0.371 nan 8.270 nan 0.000 0.458 216 L N 0.983 122.259 121.223 0.088 0.000 2.307 216 L HA 0.186 4.524 4.340 -0.003 0.000 0.211 216 L C 1.549 178.463 176.870 0.074 0.000 1.099 216 L CA 0.200 55.086 54.840 0.077 0.000 0.816 216 L CB -0.587 41.508 42.059 0.061 0.000 0.952 216 L HN 0.292 nan 8.230 nan 0.000 0.455 217 G N 0.652 109.494 108.800 0.071 0.000 2.794 217 G HA2 0.124 4.082 3.960 -0.003 0.000 0.249 217 G HA3 0.124 4.082 3.960 -0.003 0.000 0.249 217 G C -0.258 174.679 174.900 0.062 0.000 1.236 217 G CA -0.132 44.999 45.100 0.052 0.000 0.880 217 G HN 0.189 nan 8.290 nan 0.000 0.586 218 R N -0.141 120.378 120.500 0.032 0.000 2.584 218 R HA 0.424 4.762 4.340 -0.003 0.000 0.276 218 R C -0.664 175.627 176.300 -0.016 0.000 1.046 218 R CA -0.735 55.391 56.100 0.043 0.000 0.906 218 R CB 1.192 31.525 30.300 0.054 0.000 1.215 218 R HN 0.451 nan 8.270 nan 0.000 0.449 219 L N 3.089 124.295 121.223 -0.028 0.000 2.440 219 L HA 0.587 4.925 4.340 -0.003 0.000 0.262 219 L C -1.876 174.971 176.870 -0.038 0.000 1.072 219 L CA -2.426 52.322 54.840 -0.154 0.000 0.798 219 L CB 0.906 42.722 42.059 -0.406 0.000 1.307 219 L HN 0.483 nan 8.230 nan 0.000 0.475 220 P HA -0.042 nan 4.420 nan 0.000 0.265 220 P C 0.234 177.593 177.300 0.100 0.000 1.187 220 P CA 0.162 63.313 63.100 0.085 0.000 0.766 220 P CB 0.339 32.153 31.700 0.189 0.000 0.820 221 N N 3.432 122.187 118.700 0.092 0.000 2.137 221 N HA -0.208 4.530 4.740 -0.003 0.000 0.190 221 N C 0.809 176.391 175.510 0.120 0.000 1.017 221 N CA 1.615 54.728 53.050 0.105 0.000 0.859 221 N CB -0.167 38.368 38.487 0.081 0.000 1.002 221 N HN 0.428 nan 8.380 nan 0.000 0.428 222 N N -0.148 118.609 118.700 0.095 0.000 2.270 222 N HA -0.082 4.657 4.740 -0.003 0.000 0.198 222 N C 1.318 176.836 175.510 0.014 0.000 1.117 222 N CA -0.332 52.760 53.050 0.070 0.000 0.845 222 N CB -1.227 37.287 38.487 0.045 0.000 0.980 222 N HN 0.159 nan 8.380 nan 0.000 0.486 223 F N 0.628 120.478 119.950 -0.168 0.000 2.147 223 F HA -0.118 4.407 4.527 -0.003 0.000 0.301 223 F C 0.669 176.199 175.800 -0.449 0.000 1.084 223 F CA 1.541 59.289 58.000 -0.420 0.000 1.268 223 F CB -0.104 38.519 39.000 -0.628 0.000 1.009 223 F HN 0.071 nan 8.300 nan 0.000 0.486 224 W N 0.322 121.552 121.300 -0.117 0.000 3.316 224 W HA 0.290 4.948 4.660 -0.004 0.000 0.327 224 W C 0.498 176.954 176.519 -0.106 0.000 1.232 224 W CA 0.050 57.265 57.345 -0.216 0.000 1.805 224 W CB -0.709 28.568 29.460 -0.305 0.000 1.090 224 W HN -0.181 nan 8.180 nan 0.000 0.654 225 V N 1.106 121.076 119.914 0.094 0.000 2.872 225 V HA 0.182 4.300 4.120 -0.003 0.000 0.307 225 V C -1.597 174.565 176.094 0.113 0.000 1.072 225 V CA -2.194 60.169 62.300 0.104 0.000 1.148 225 V CB 0.001 31.860 31.823 0.061 0.000 0.954 225 V HN -0.166 nan 8.190 nan 0.000 0.490 226 P HA 0.323 nan 4.420 nan 0.000 0.271 226 P C -0.549 176.897 177.300 0.243 0.000 1.220 226 P CA 0.056 63.312 63.100 0.260 0.000 0.768 226 P CB 0.633 32.529 31.700 0.326 0.000 0.848 227 R N 1.788 122.405 120.500 0.195 0.000 2.835 227 R HA 0.460 4.799 4.340 -0.003 0.000 0.271 227 R C -1.590 174.645 176.300 -0.109 0.000 1.013 227 R CA -0.778 55.390 56.100 0.114 0.000 0.876 227 R CB 0.085 30.398 30.300 0.022 0.000 1.348 227 R HN 0.429 nan 8.270 nan 0.000 0.453 228 C N 1.270 120.521 119.300 -0.081 0.000 2.350 228 C HA 0.531 4.990 4.460 -0.003 0.000 0.348 228 C C 1.522 176.484 174.990 -0.048 0.000 1.260 228 C CA -0.655 58.287 59.018 -0.126 0.000 1.966 228 C CB -0.345 27.359 27.740 -0.061 0.000 2.380 228 C HN 0.706 nan 8.230 nan 0.000 0.535 229 L N 3.408 124.631 121.223 0.000 0.000 2.425 229 L HA 0.391 4.730 4.340 -0.003 0.000 0.215 229 L C -0.074 176.906 176.870 0.184 0.000 1.065 229 L CA 0.420 55.296 54.840 0.060 0.000 0.842 229 L CB -0.027 42.069 42.059 0.062 0.000 1.033 229 L HN 0.628 nan 8.230 nan 0.000 0.474 230 F N -0.301 119.665 119.950 0.027 0.000 2.605 230 F HA 0.466 4.992 4.527 -0.001 0.000 0.320 230 F C -0.876 174.956 175.800 0.053 0.000 1.159 230 F CA -0.584 57.450 58.000 0.057 0.000 0.999 230 F CB 1.740 40.813 39.000 0.123 0.000 1.258 230 F HN -0.381 nan 8.300 nan 0.000 0.464 231 S N 7.160 122.461 115.700 -0.665 0.000 2.472 231 S HA 0.621 5.089 4.470 -0.003 0.000 0.303 231 S C -2.503 171.645 174.600 -0.753 0.000 1.099 231 S CA -1.207 56.714 58.200 -0.465 0.000 1.077 231 S CB 1.861 64.901 63.200 -0.267 0.000 1.031 231 S HN 0.537 nan 8.310 nan 0.000 0.487 232 P HA 0.239 nan 4.420 nan 0.000 0.277 232 P C -0.655 176.549 177.300 -0.159 0.000 1.276 232 P CA -0.437 62.586 63.100 -0.128 0.000 0.788 232 P CB 0.557 32.296 31.700 0.065 0.000 1.114 233 Q N 0.000 119.735 119.800 -0.108 0.000 2.315 233 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 233 Q CA 0.000 55.743 55.803 -0.100 0.000 1.022 233 Q CB 0.000 28.681 28.738 -0.095 0.000 1.108 233 Q HN 0.000 nan 8.270 nan 0.000 0.481