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 1g1l_1_E DATA FIRST_RESID 2 DATA SEQUENCE KRKGIILAGG SGTRLHPATL AISKQLLPVY DKPMIYYPLS TLMLAGIREI DATA SEQUENCE LIISTPQDTP RFQQLLGDGS NWGLDLQYAV QPSPDGLAQA FLIGESFIGN DATA SEQUENCE DLSALVLGDN LYYGHDFHEL LGSASQRQTG ASVFAYHVLD PERYGVVEFD DATA SEQUENCE QGGKAISLEE KPLEPKSNYA VTGLYFYDQQ VVDIARDLKP SPRGELEITD DATA SEQUENCE VNRAYLERGQ LSVEIMGRGY AWLDTGTHDS LLEAGQFIAT LENRQGLKVA DATA SEQUENCE CPEEIAYRQK WIDAAQLEKL AAPLAKNGYG QYLKRLLTET VY 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.606 176.600 0.010 0.000 0.988 2 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 2 K CB 0.000 32.481 32.500 -0.032 0.000 1.064 3 R N 3.566 124.086 120.500 0.032 0.000 2.393 3 R HA 0.459 4.798 4.340 -0.001 0.000 0.310 3 R C -0.675 175.650 176.300 0.041 0.000 0.968 3 R CA -0.713 55.422 56.100 0.059 0.000 0.867 3 R CB 0.948 31.319 30.300 0.119 0.000 1.124 3 R HN 0.585 nan 8.270 nan 0.000 0.450 4 K N 1.337 121.758 120.400 0.035 0.000 2.098 4 K HA 0.453 4.772 4.320 -0.001 0.000 0.258 4 K C -0.101 176.604 176.600 0.176 0.000 0.973 4 K CA -0.767 55.559 56.287 0.064 0.000 0.898 4 K CB 1.919 34.348 32.500 -0.119 0.000 1.057 4 K HN 0.681 nan 8.250 nan 0.000 0.447 5 G N 1.173 110.112 108.800 0.232 0.000 2.473 5 G HA2 0.707 4.666 3.960 -0.001 0.000 0.321 5 G HA3 0.707 4.666 3.960 -0.001 0.000 0.321 5 G C -0.902 174.060 174.900 0.103 0.000 1.200 5 G CA -0.705 44.475 45.100 0.133 0.000 0.963 5 G HN 0.464 nan 8.290 nan 0.000 0.483 6 I N 0.826 121.398 120.570 0.003 0.000 2.534 6 I HA 0.344 4.513 4.170 -0.001 0.000 0.288 6 I C -0.700 175.361 176.117 -0.093 0.000 1.077 6 I CA -0.598 60.632 61.300 -0.117 0.000 1.051 6 I CB 2.442 40.339 38.000 -0.171 0.000 1.234 6 I HN 0.204 nan 8.210 nan 0.000 0.425 7 I N 6.406 126.899 120.570 -0.130 0.000 2.339 7 I HA 0.290 4.459 4.170 -0.001 0.000 0.290 7 I C -0.693 175.354 176.117 -0.118 0.000 0.994 7 I CA -0.736 60.511 61.300 -0.089 0.000 1.191 7 I CB 1.708 39.650 38.000 -0.096 0.000 1.343 7 I HN 0.313 nan 8.210 nan 0.000 0.458 8 L N 7.238 128.428 121.223 -0.055 0.000 2.262 8 L HA 0.586 4.925 4.340 -0.001 0.000 0.288 8 L C 0.406 177.263 176.870 -0.023 0.000 1.035 8 L CA 0.334 55.145 54.840 -0.049 0.000 0.820 8 L CB 1.053 43.105 42.059 -0.011 0.000 1.204 8 L HN 0.720 nan 8.230 nan 0.000 0.424 9 A N 3.833 126.616 122.820 -0.062 0.000 2.610 9 A HA 0.685 5.004 4.320 -0.001 0.000 0.290 9 A C 0.575 178.199 177.584 0.066 0.000 1.001 9 A CA 0.190 52.200 52.037 -0.045 0.000 1.004 9 A CB -0.282 18.527 19.000 -0.319 0.000 1.220 9 A HN 0.768 nan 8.150 nan 0.000 0.507 10 G N -0.413 108.426 108.800 0.065 0.000 3.022 10 G HA2 0.675 4.635 3.960 -0.001 0.000 0.157 10 G HA3 0.675 4.635 3.960 -0.001 0.000 0.157 10 G C 0.566 175.516 174.900 0.084 0.000 1.468 10 G CA -0.220 44.938 45.100 0.096 0.000 1.058 10 G HN 1.727 nan 8.290 nan 0.000 0.581 11 G N -2.136 106.701 108.800 0.061 0.000 2.525 11 G HA2 0.279 4.238 3.960 -0.001 0.000 0.685 11 G HA3 0.279 4.238 3.960 -0.001 0.000 0.685 11 G C 0.695 175.611 174.900 0.028 0.000 1.285 11 G CA 0.533 45.659 45.100 0.043 0.000 0.849 11 G HN 1.379 nan 8.290 nan 0.000 0.653 12 S N -0.115 115.589 115.700 0.007 0.000 2.393 12 S HA 0.025 4.494 4.470 -0.001 0.000 0.235 12 S C 2.689 177.266 174.600 -0.040 0.000 1.061 12 S CA 4.057 62.247 58.200 -0.017 0.000 1.129 12 S CB -0.647 62.533 63.200 -0.033 0.000 1.011 12 S HN 2.878 nan 8.310 nan 0.000 0.436 13 G N -1.164 107.597 108.800 -0.065 0.000 3.211 13 G HA2 -0.382 3.578 3.960 -0.001 0.000 0.206 13 G HA3 -0.382 3.578 3.960 -0.001 0.000 0.206 13 G C 1.434 176.127 174.900 -0.346 0.000 1.418 13 G CA 0.937 45.964 45.100 -0.121 0.000 0.958 13 G HN 1.228 nan 8.290 nan 0.000 0.567 14 T N 0.610 114.912 114.554 -0.419 0.000 2.731 14 T HA -0.389 3.960 4.350 -0.001 0.000 0.263 14 T C 2.086 176.594 174.700 -0.320 0.000 1.033 14 T CA 2.751 64.566 62.100 -0.474 0.000 1.160 14 T CB -0.528 68.215 68.868 -0.209 0.000 0.849 14 T HN 0.923 nan 8.240 nan 0.000 0.469 15 R N 1.065 121.446 120.500 -0.198 0.000 2.094 15 R HA 0.016 4.355 4.340 -0.001 0.000 0.239 15 R C 2.367 178.588 176.300 -0.130 0.000 1.137 15 R CA 1.557 57.572 56.100 -0.142 0.000 0.943 15 R CB -0.523 29.696 30.300 -0.135 0.000 0.850 15 R HN 0.450 nan 8.270 nan 0.000 0.433 16 L N 1.041 122.194 121.223 -0.116 0.000 2.627 16 L HA 0.055 4.394 4.340 -0.001 0.000 0.233 16 L C 0.323 177.378 176.870 0.307 0.000 1.144 16 L CA 0.086 54.926 54.840 0.000 0.000 0.892 16 L CB -0.644 41.428 42.059 0.021 0.000 1.039 16 L HN 0.388 nan 8.230 nan 0.000 0.442 17 H N 0.628 119.753 119.070 0.092 0.000 2.836 17 H HA 0.003 4.558 4.556 -0.001 0.000 0.368 17 H C -1.243 174.154 175.328 0.115 0.000 1.164 17 H CA -1.478 54.622 56.048 0.087 0.000 1.425 17 H CB 0.695 30.485 29.762 0.047 0.000 1.414 17 H HN -0.027 nan 8.280 nan 0.000 0.614 18 P HA 0.047 nan 4.420 nan 0.000 0.249 18 P C 0.962 178.260 177.300 -0.003 0.000 1.229 18 P CA 0.444 63.557 63.100 0.022 0.000 0.788 18 P CB 0.170 31.855 31.700 -0.024 0.000 1.072 19 A N 0.764 123.636 122.820 0.086 0.000 1.927 19 A HA -0.224 4.095 4.320 -0.001 0.000 0.220 19 A C 2.121 179.753 177.584 0.080 0.000 1.185 19 A CA 2.691 54.770 52.037 0.070 0.000 0.639 19 A CB -1.838 17.237 19.000 0.126 0.000 0.820 19 A HN 0.371 nan 8.150 nan 0.000 0.451 20 T N -2.253 112.402 114.554 0.168 0.000 3.100 20 T HA 0.262 4.611 4.350 -0.001 0.000 0.253 20 T C 1.617 176.347 174.700 0.050 0.000 1.118 20 T CA 0.526 62.721 62.100 0.159 0.000 1.058 20 T CB -0.395 68.622 68.868 0.248 0.000 0.953 20 T HN 0.305 nan 8.240 nan 0.000 0.515 21 L N 1.166 122.285 121.223 -0.174 0.000 1.991 21 L HA -0.223 4.116 4.340 -0.001 0.000 0.221 21 L C 3.178 179.982 176.870 -0.110 0.000 1.079 21 L CA 2.015 56.667 54.840 -0.314 0.000 0.778 21 L CB -0.883 40.977 42.059 -0.332 0.000 0.893 21 L HN 0.440 nan 8.230 nan 0.000 0.437 22 A N -0.916 121.859 122.820 -0.075 0.000 2.119 22 A HA 0.155 4.474 4.320 -0.001 0.000 0.217 22 A C 0.913 178.477 177.584 -0.034 0.000 1.153 22 A CA 0.726 52.733 52.037 -0.050 0.000 0.692 22 A CB -0.321 18.651 19.000 -0.047 0.000 0.799 22 A HN 0.421 nan 8.150 nan 0.000 0.458 23 I N -1.331 119.233 120.570 -0.011 0.000 2.649 23 I HA 0.176 4.345 4.170 -0.001 0.000 0.289 23 I C 0.044 176.180 176.117 0.032 0.000 1.222 23 I CA -0.587 60.708 61.300 -0.008 0.000 1.046 23 I CB 2.062 40.057 38.000 -0.010 0.000 1.272 23 I HN -0.000 nan 8.210 nan 0.000 0.425 24 S N 4.669 120.381 115.700 0.019 0.000 2.561 24 S HA -0.056 4.413 4.470 -0.001 0.000 0.294 24 S C 1.411 176.068 174.600 0.094 0.000 1.294 24 S CA 0.326 58.570 58.200 0.074 0.000 1.055 24 S CB 0.652 63.906 63.200 0.091 0.000 0.819 24 S HN 0.847 nan 8.310 nan 0.000 0.503 25 K N 2.867 123.334 120.400 0.112 0.000 2.089 25 K HA -0.236 4.083 4.320 -0.001 0.000 0.210 25 K C 1.672 178.354 176.600 0.137 0.000 1.048 25 K CA 2.208 58.559 56.287 0.106 0.000 0.926 25 K CB -0.263 32.289 32.500 0.086 0.000 0.714 25 K HN 0.747 nan 8.250 nan 0.000 0.448 26 Q N 0.249 120.178 119.800 0.214 0.000 2.482 26 Q HA 0.065 4.404 4.340 -0.001 0.000 0.209 26 Q C 1.391 177.592 176.000 0.336 0.000 0.961 26 Q CA 0.514 56.496 55.803 0.298 0.000 0.945 26 Q CB 0.238 29.191 28.738 0.358 0.000 1.012 26 Q HN 0.365 nan 8.270 nan 0.000 0.515 27 L N -0.658 120.673 121.223 0.179 0.000 2.529 27 L HA 0.161 4.500 4.340 -0.001 0.000 0.223 27 L C 0.146 177.045 176.870 0.049 0.000 1.113 27 L CA -0.139 54.738 54.840 0.062 0.000 0.861 27 L CB 0.150 42.139 42.059 -0.117 0.000 1.012 27 L HN 0.151 nan 8.230 nan 0.000 0.461 28 L N 1.499 122.763 121.223 0.068 0.000 2.426 28 L HA 0.204 4.543 4.340 -0.001 0.000 0.271 28 L C -2.013 174.887 176.870 0.050 0.000 1.169 28 L CA -1.908 52.960 54.840 0.046 0.000 0.836 28 L CB 0.141 42.234 42.059 0.055 0.000 1.112 28 L HN -0.205 nan 8.230 nan 0.000 0.465 29 P HA 0.049 nan 4.420 nan 0.000 0.271 29 P C -0.740 176.599 177.300 0.064 0.000 1.218 29 P CA -0.175 62.943 63.100 0.031 0.000 0.780 29 P CB 0.819 32.513 31.700 -0.011 0.000 0.901 30 V N 5.645 125.627 119.914 0.114 0.000 2.277 30 V HA 0.129 4.248 4.120 -0.001 0.000 0.269 30 V C 0.631 176.852 176.094 0.211 0.000 1.036 30 V CA 0.112 62.449 62.300 0.061 0.000 0.821 30 V CB -0.869 30.822 31.823 -0.220 0.000 1.052 30 V HN 0.692 nan 8.190 nan 0.000 0.462 31 Y N 4.562 124.877 120.300 0.024 0.000 2.765 31 Y HA -0.435 4.115 4.550 -0.001 0.000 0.475 31 Y C 1.338 177.262 175.900 0.040 0.000 1.123 31 Y CA 2.547 60.667 58.100 0.033 0.000 2.832 31 Y CB -0.974 37.512 38.460 0.042 0.000 1.104 31 Y HN 0.730 nan 8.280 nan 0.000 0.602 32 D N 1.028 121.352 120.400 -0.127 0.000 2.500 32 D HA 0.224 4.863 4.640 -0.001 0.000 0.217 32 D C 0.010 176.231 176.300 -0.132 0.000 1.159 32 D CA 0.546 54.364 54.000 -0.303 0.000 0.828 32 D CB 0.198 40.751 40.800 -0.411 0.000 1.039 32 D HN 0.714 nan 8.370 nan 0.000 0.512 33 K N -0.823 119.552 120.400 -0.042 0.000 2.536 33 K HA 0.591 4.910 4.320 -0.001 0.000 0.269 33 K C -3.416 173.072 176.600 -0.187 0.000 0.965 33 K CA -2.008 54.138 56.287 -0.234 0.000 0.860 33 K CB 1.703 34.041 32.500 -0.269 0.000 1.423 33 K HN -0.363 nan 8.250 nan 0.000 0.438 34 P HA -0.018 nan 4.420 nan 0.000 0.266 34 P C 0.484 177.853 177.300 0.116 0.000 1.195 34 P CA -0.292 62.718 63.100 -0.150 0.000 0.768 34 P CB 0.413 31.994 31.700 -0.198 0.000 0.838 35 M N 4.861 124.597 119.600 0.228 0.000 2.108 35 M HA -0.188 4.291 4.480 -0.001 0.000 0.257 35 M C 1.643 178.211 176.300 0.446 0.000 1.071 35 M CA 1.822 57.327 55.300 0.342 0.000 1.093 35 M CB -1.231 31.490 32.600 0.202 0.000 1.345 35 M HN 0.374 nan 8.290 nan 0.000 0.403 36 I N -0.624 120.186 120.570 0.400 0.000 2.399 36 I HA -0.346 3.823 4.170 -0.001 0.000 0.254 36 I C 1.434 177.823 176.117 0.454 0.000 1.146 36 I CA 1.283 62.822 61.300 0.398 0.000 1.412 36 I CB -0.231 38.014 38.000 0.409 0.000 1.076 36 I HN 0.316 nan 8.210 nan 0.000 0.432 37 Y N -0.016 120.411 120.300 0.212 0.000 2.333 37 Y HA -0.252 4.297 4.550 -0.002 0.000 0.290 37 Y C 2.126 178.027 175.900 0.002 0.000 1.144 37 Y CA 1.186 59.321 58.100 0.058 0.000 1.228 37 Y CB -1.139 37.256 38.460 -0.109 0.000 0.985 37 Y HN 0.264 nan 8.280 nan 0.000 0.542 38 Y N 0.118 120.610 120.300 0.321 0.000 2.109 38 Y HA -0.138 4.411 4.550 -0.001 0.000 0.285 38 Y C 0.060 176.112 175.900 0.252 0.000 1.131 38 Y CA 1.413 59.672 58.100 0.265 0.000 1.121 38 Y CB -2.099 36.495 38.460 0.223 0.000 0.987 38 Y HN 0.042 nan 8.280 nan 0.000 0.495 39 P HA -0.157 nan 4.420 nan 0.000 0.218 39 P C 1.777 179.197 177.300 0.201 0.000 1.149 39 P CA 1.232 64.501 63.100 0.281 0.000 0.817 39 P CB 0.030 31.870 31.700 0.233 0.000 0.785 40 L N 1.352 122.687 121.223 0.187 0.000 2.017 40 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 40 L C 2.692 179.638 176.870 0.127 0.000 1.073 40 L CA 2.599 57.523 54.840 0.139 0.000 0.745 40 L CB -1.624 40.521 42.059 0.142 0.000 0.894 40 L HN 0.028 nan 8.230 nan 0.000 0.432 41 S N -2.093 113.680 115.700 0.122 0.000 2.370 41 S HA -0.238 4.231 4.470 -0.001 0.000 0.226 41 S C 1.918 176.606 174.600 0.146 0.000 1.033 41 S CA 1.819 60.082 58.200 0.105 0.000 1.011 41 S CB -1.268 61.989 63.200 0.095 0.000 0.852 41 S HN 0.573 nan 8.310 nan 0.000 0.457 42 T N 3.135 117.810 114.554 0.202 0.000 2.684 42 T HA 0.015 4.364 4.350 -0.001 0.000 0.267 42 T C 1.746 176.484 174.700 0.064 0.000 1.036 42 T CA 1.748 63.955 62.100 0.177 0.000 1.148 42 T CB -0.613 68.395 68.868 0.234 0.000 0.863 42 T HN 0.367 nan 8.240 nan 0.000 0.436 43 L N 0.134 121.402 121.223 0.076 0.000 2.046 43 L HA -0.108 4.231 4.340 -0.001 0.000 0.208 43 L C 2.725 179.679 176.870 0.140 0.000 1.077 43 L CA 1.381 56.263 54.840 0.070 0.000 0.747 43 L CB -0.593 41.505 42.059 0.065 0.000 0.896 43 L HN 0.320 nan 8.230 nan 0.000 0.432 44 M N -0.600 119.107 119.600 0.179 0.000 2.117 44 M HA -0.227 4.253 4.480 -0.001 0.000 0.262 44 M C 2.210 178.596 176.300 0.143 0.000 1.065 44 M CA 1.748 57.223 55.300 0.291 0.000 1.114 44 M CB -0.311 32.430 32.600 0.235 0.000 1.361 44 M HN 0.231 nan 8.290 nan 0.000 0.408 45 L N -0.510 120.739 121.223 0.044 0.000 2.376 45 L HA -0.042 4.297 4.340 -0.001 0.000 0.219 45 L C 2.444 179.298 176.870 -0.026 0.000 1.133 45 L CA 0.305 55.123 54.840 -0.036 0.000 0.816 45 L CB -0.496 41.544 42.059 -0.032 0.000 0.933 45 L HN 0.249 nan 8.230 nan 0.000 0.449 46 A N -0.554 122.282 122.820 0.026 0.000 2.238 46 A HA 0.267 4.586 4.320 -0.001 0.000 0.208 46 A C 1.753 179.424 177.584 0.146 0.000 1.177 46 A CA 0.793 52.876 52.037 0.075 0.000 0.804 46 A CB -0.352 18.743 19.000 0.159 0.000 0.823 46 A HN 0.489 nan 8.150 nan 0.000 0.482 47 G N -1.194 107.737 108.800 0.220 0.000 2.157 47 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.239 47 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.239 47 G C 0.047 175.142 174.900 0.325 0.000 0.982 47 G CA 0.122 45.422 45.100 0.334 0.000 0.650 47 G HN 0.436 nan 8.290 nan 0.000 0.527 48 I N 0.459 121.189 120.570 0.267 0.000 2.325 48 I HA 0.404 4.574 4.170 -0.001 0.000 0.291 48 I C 1.506 177.633 176.117 0.017 0.000 1.019 48 I CA -0.630 60.740 61.300 0.117 0.000 1.302 48 I CB 1.253 39.316 38.000 0.106 0.000 1.401 48 I HN 0.069 nan 8.210 nan 0.000 0.485 49 R N 3.215 123.595 120.500 -0.200 0.000 2.250 49 R HA 0.116 4.456 4.340 -0.001 0.000 0.194 49 R C 0.319 176.528 176.300 -0.151 0.000 0.927 49 R CA 0.029 55.903 56.100 -0.377 0.000 1.052 49 R CB 0.424 30.294 30.300 -0.716 0.000 1.055 49 R HN 0.541 nan 8.270 nan 0.000 0.537 50 E N 1.899 122.062 120.200 -0.061 0.000 2.046 50 E HA 0.295 4.644 4.350 -0.001 0.000 0.279 50 E C -1.064 175.659 176.600 0.205 0.000 0.989 50 E CA -0.171 56.259 56.400 0.050 0.000 0.798 50 E CB 0.539 30.247 29.700 0.015 0.000 1.086 50 E HN 0.073 nan 8.360 nan 0.000 0.399 51 I N 4.859 125.501 120.570 0.120 0.000 2.582 51 I HA 0.273 4.442 4.170 -0.001 0.000 0.292 51 I C -1.060 174.857 176.117 -0.334 0.000 1.066 51 I CA -1.216 60.079 61.300 -0.008 0.000 1.053 51 I CB 1.809 39.784 38.000 -0.041 0.000 1.241 51 I HN 0.479 nan 8.210 nan 0.000 0.421 52 L N 7.690 128.522 121.223 -0.652 0.000 2.296 52 L HA 0.597 4.936 4.340 -0.001 0.000 0.286 52 L C -0.891 175.662 176.870 -0.528 0.000 1.023 52 L CA 0.029 54.333 54.840 -0.892 0.000 0.812 52 L CB 0.946 42.079 42.059 -1.544 0.000 1.223 52 L HN 0.393 nan 8.230 nan 0.000 0.421 53 I N 6.627 126.896 120.570 -0.501 0.000 2.339 53 I HA 0.365 4.534 4.170 -0.001 0.000 0.290 53 I C -0.486 175.506 176.117 -0.209 0.000 0.994 53 I CA -0.390 60.707 61.300 -0.339 0.000 1.191 53 I CB 1.288 39.089 38.000 -0.331 0.000 1.343 53 I HN 0.536 nan 8.210 nan 0.000 0.458 54 I N 5.433 125.894 120.570 -0.182 0.000 2.404 54 I HA 0.423 4.592 4.170 -0.001 0.000 0.293 54 I C 0.170 176.256 176.117 -0.051 0.000 0.992 54 I CA 0.070 61.313 61.300 -0.096 0.000 1.149 54 I CB 1.903 39.834 38.000 -0.115 0.000 1.315 54 I HN 0.545 nan 8.210 nan 0.000 0.446 55 S N 2.627 118.354 115.700 0.045 0.000 2.880 55 S HA 0.556 5.025 4.470 -0.001 0.000 0.308 55 S C -0.376 174.294 174.600 0.117 0.000 1.195 55 S CA -0.444 57.829 58.200 0.122 0.000 0.866 55 S CB 1.555 64.949 63.200 0.324 0.000 1.254 55 S HN 0.719 nan 8.310 nan 0.000 0.571 56 T N 0.566 115.203 114.554 0.137 0.000 2.788 56 T HA 0.416 4.765 4.350 -0.001 0.000 0.287 56 T C -2.135 172.614 174.700 0.081 0.000 1.007 56 T CA -1.060 61.094 62.100 0.091 0.000 1.005 56 T CB 0.201 69.120 68.868 0.084 0.000 1.012 56 T HN 0.315 nan 8.240 nan 0.000 0.530 57 P HA -0.148 nan 4.420 nan 0.000 0.216 57 P C 1.850 179.170 177.300 0.033 0.000 1.150 57 P CA 1.069 64.194 63.100 0.041 0.000 0.837 57 P CB -0.012 31.705 31.700 0.029 0.000 0.786 58 Q N -0.912 118.908 119.800 0.032 0.000 2.212 58 Q HA -0.065 4.274 4.340 -0.001 0.000 0.199 58 Q C 1.028 177.028 176.000 0.000 0.000 0.950 58 Q CA 1.385 57.195 55.803 0.012 0.000 0.863 58 Q CB -0.925 27.819 28.738 0.011 0.000 0.944 58 Q HN 0.270 nan 8.270 nan 0.000 0.465 59 D N 1.048 121.468 120.400 0.034 0.000 2.271 59 D HA 0.004 4.643 4.640 -0.001 0.000 0.206 59 D C 1.515 177.862 176.300 0.079 0.000 0.967 59 D CA 1.079 55.082 54.000 0.004 0.000 0.867 59 D CB 0.171 41.022 40.800 0.086 0.000 0.960 59 D HN 0.240 nan 8.370 nan 0.000 0.509 60 T N 1.959 116.617 114.554 0.174 0.000 2.652 60 T HA -0.114 4.235 4.350 -0.001 0.000 0.267 60 T C -0.864 173.870 174.700 0.057 0.000 1.039 60 T CA 1.255 63.495 62.100 0.233 0.000 1.153 60 T CB -1.160 67.804 68.868 0.159 0.000 0.863 60 T HN 0.162 nan 8.240 nan 0.000 0.428 61 P HA -0.031 nan 4.420 nan 0.000 0.219 61 P C 1.374 178.589 177.300 -0.141 0.000 1.146 61 P CA 1.102 64.135 63.100 -0.112 0.000 0.808 61 P CB -0.077 31.577 31.700 -0.077 0.000 0.779 62 R N -1.373 119.036 120.500 -0.152 0.000 2.066 62 R HA -0.055 4.284 4.340 -0.001 0.000 0.232 62 R C 2.283 178.444 176.300 -0.232 0.000 1.131 62 R CA 1.291 57.253 56.100 -0.230 0.000 0.955 62 R CB -0.995 29.108 30.300 -0.329 0.000 0.851 62 R HN 0.220 nan 8.270 nan 0.000 0.432 63 F N 1.096 121.025 119.950 -0.035 0.000 2.161 63 F HA -0.244 4.282 4.527 -0.001 0.000 0.300 63 F C 2.851 178.592 175.800 -0.098 0.000 1.089 63 F CA 1.413 59.432 58.000 0.032 0.000 1.282 63 F CB -0.209 38.894 39.000 0.172 0.000 1.010 63 F HN 0.124 nan 8.300 nan 0.000 0.485 64 Q N 0.530 120.150 119.800 -0.299 0.000 2.046 64 Q HA -0.274 4.066 4.340 -0.001 0.000 0.200 64 Q C 2.317 178.180 176.000 -0.229 0.000 0.975 64 Q CA 1.738 57.158 55.803 -0.638 0.000 0.836 64 Q CB -0.265 27.948 28.738 -0.874 0.000 0.896 64 Q HN 0.506 nan 8.270 nan 0.000 0.428 65 Q N -0.143 119.560 119.800 -0.162 0.000 2.096 65 Q HA -0.219 4.120 4.340 -0.001 0.000 0.204 65 Q C 2.046 178.015 176.000 -0.051 0.000 0.982 65 Q CA 1.609 57.354 55.803 -0.097 0.000 0.850 65 Q CB -0.149 28.534 28.738 -0.092 0.000 0.901 65 Q HN 0.470 nan 8.270 nan 0.000 0.422 66 L N -0.185 121.030 121.223 -0.013 0.000 2.109 66 L HA -0.022 4.318 4.340 -0.001 0.000 0.207 66 L C 1.709 178.613 176.870 0.057 0.000 1.086 66 L CA 1.563 56.434 54.840 0.051 0.000 0.760 66 L CB 0.032 42.162 42.059 0.119 0.000 0.910 66 L HN 0.307 nan 8.230 nan 0.000 0.437 67 L N -1.594 119.669 121.223 0.066 0.000 2.642 67 L HA 0.434 4.773 4.340 -0.001 0.000 0.233 67 L C 1.377 178.180 176.870 -0.112 0.000 1.077 67 L CA 0.184 55.008 54.840 -0.027 0.000 0.879 67 L CB -0.405 41.759 42.059 0.174 0.000 1.151 67 L HN 0.416 nan 8.230 nan 0.000 0.495 68 G N 2.029 110.819 108.800 -0.017 0.000 2.575 68 G HA2 -0.391 3.568 3.960 -0.001 0.000 0.267 68 G HA3 -0.391 3.568 3.960 -0.001 0.000 0.267 68 G C 0.238 175.194 174.900 0.092 0.000 1.264 68 G CA 0.395 45.484 45.100 -0.018 0.000 0.935 68 G HN 0.484 nan 8.290 nan 0.000 0.568 69 D N 0.394 120.811 120.400 0.029 0.000 2.340 69 D HA 0.365 5.004 4.640 -0.001 0.000 0.220 69 D C 1.895 178.186 176.300 -0.015 0.000 1.039 69 D CA 1.340 55.372 54.000 0.053 0.000 0.866 69 D CB -0.365 40.457 40.800 0.036 0.000 0.913 69 D HN 2.227 nan 8.370 nan 0.000 0.523 70 G N 0.364 109.106 108.800 -0.097 0.000 2.205 70 G HA2 -0.409 3.551 3.960 -0.001 0.000 0.261 70 G HA3 -0.409 3.551 3.960 -0.001 0.000 0.261 70 G C 1.345 176.209 174.900 -0.059 0.000 0.980 70 G CA 1.180 46.206 45.100 -0.124 0.000 0.632 70 G HN 0.714 nan 8.290 nan 0.000 0.533 71 S N 0.900 116.571 115.700 -0.049 0.000 2.374 71 S HA -0.239 4.231 4.470 -0.001 0.000 0.227 71 S C 1.978 176.591 174.600 0.022 0.000 1.037 71 S CA 1.883 60.080 58.200 -0.004 0.000 1.024 71 S CB -0.435 62.761 63.200 -0.007 0.000 0.861 71 S HN 0.484 nan 8.310 nan 0.000 0.456 72 N N 0.561 119.231 118.700 -0.051 0.000 2.258 72 N HA -0.074 4.665 4.740 -0.001 0.000 0.187 72 N C 0.443 176.103 175.510 0.250 0.000 1.012 72 N CA 1.238 54.291 53.050 0.005 0.000 0.870 72 N CB -0.404 37.993 38.487 -0.150 0.000 0.977 72 N HN 0.673 nan 8.380 nan 0.000 0.434 73 W N -0.294 121.054 121.300 0.081 0.000 2.991 73 W HA 0.469 5.130 4.660 0.001 0.000 0.391 73 W C 1.093 177.711 176.519 0.165 0.000 1.054 73 W CA -0.257 57.157 57.345 0.115 0.000 1.856 73 W CB -0.840 28.675 29.460 0.092 0.000 1.132 73 W HN 0.052 nan 8.180 nan 0.000 0.601 74 G N 1.248 110.229 108.800 0.301 0.000 2.179 74 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.257 74 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.257 74 G C 0.001 174.930 174.900 0.049 0.000 1.010 74 G CA 0.384 45.600 45.100 0.193 0.000 0.736 74 G HN 0.206 nan 8.290 nan 0.000 0.513 75 L N -0.912 120.363 121.223 0.087 0.000 2.335 75 L HA 0.751 5.091 4.340 -0.001 0.000 0.268 75 L C -0.234 176.622 176.870 -0.024 0.000 1.016 75 L CA -1.109 53.729 54.840 -0.003 0.000 0.805 75 L CB 1.465 43.590 42.059 0.109 0.000 1.311 75 L HN 0.068 nan 8.230 nan 0.000 0.456 76 D N 1.479 121.855 120.400 -0.041 0.000 2.446 76 D HA 0.421 5.061 4.640 -0.001 0.000 0.251 76 D C -1.161 175.125 176.300 -0.024 0.000 1.137 76 D CA -0.196 53.791 54.000 -0.021 0.000 0.890 76 D CB 0.630 41.418 40.800 -0.019 0.000 1.071 76 D HN 0.270 nan 8.370 nan 0.000 0.528 77 L N 2.921 124.110 121.223 -0.058 0.000 2.295 77 L HA 0.485 4.824 4.340 -0.001 0.000 0.285 77 L C 0.469 177.179 176.870 -0.267 0.000 1.035 77 L CA -0.663 54.064 54.840 -0.188 0.000 0.806 77 L CB 1.583 43.531 42.059 -0.185 0.000 1.214 77 L HN 0.239 nan 8.230 nan 0.000 0.426 78 Q N 2.158 121.679 119.800 -0.464 0.000 2.416 78 Q HA 0.592 4.932 4.340 -0.001 0.000 0.279 78 Q C -1.773 173.753 176.000 -0.790 0.000 1.101 78 Q CA -0.879 54.675 55.803 -0.415 0.000 0.830 78 Q CB 2.961 31.583 28.738 -0.194 0.000 1.402 78 Q HN 0.367 nan 8.270 nan 0.000 0.445 79 Y N -0.567 119.675 120.300 -0.098 0.000 2.477 79 Y HA 0.763 5.313 4.550 -0.001 0.000 0.347 79 Y C -0.493 175.360 175.900 -0.078 0.000 0.981 79 Y CA -0.863 57.186 58.100 -0.084 0.000 1.033 79 Y CB 2.415 40.862 38.460 -0.022 0.000 1.245 79 Y HN 0.711 nan 8.280 nan 0.000 0.455 80 A N 1.319 124.175 122.820 0.060 0.000 2.572 80 A HA 0.831 5.150 4.320 -0.001 0.000 0.295 80 A C -1.853 175.754 177.584 0.040 0.000 1.072 80 A CA -0.754 51.299 52.037 0.027 0.000 0.691 80 A CB 1.232 20.209 19.000 -0.039 0.000 1.291 80 A HN 0.460 nan 8.150 nan 0.000 0.404 81 V N 1.200 121.137 119.914 0.037 0.000 2.532 81 V HA 0.486 4.605 4.120 -0.001 0.000 0.295 81 V C 0.153 176.260 176.094 0.022 0.000 1.041 81 V CA -0.367 61.957 62.300 0.040 0.000 0.926 81 V CB 1.590 33.437 31.823 0.041 0.000 0.992 81 V HN 0.898 nan 8.190 nan 0.000 0.457 82 Q N 5.176 124.991 119.800 0.025 0.000 2.425 82 Q HA 0.332 4.672 4.340 -0.001 0.000 0.254 82 Q C -1.990 174.024 176.000 0.024 0.000 1.032 82 Q CA -1.733 54.080 55.803 0.016 0.000 0.798 82 Q CB 1.995 30.740 28.738 0.012 0.000 1.210 82 Q HN 0.459 nan 8.270 nan 0.000 0.491 83 P HA -0.109 nan 4.420 nan 0.000 0.216 83 P C -0.241 177.072 177.300 0.021 0.000 1.150 83 P CA 0.876 63.988 63.100 0.021 0.000 0.837 83 P CB 0.355 32.065 31.700 0.017 0.000 0.786 84 S N -2.040 113.671 115.700 0.019 0.000 2.540 84 S HA 0.492 4.962 4.470 -0.001 0.000 0.275 84 S C -2.918 171.693 174.600 0.018 0.000 1.123 84 S CA -1.861 56.350 58.200 0.018 0.000 0.907 84 S CB 1.155 64.364 63.200 0.014 0.000 1.081 84 S HN -0.239 nan 8.310 nan 0.000 0.476 85 P HA 0.356 nan 4.420 nan 0.000 0.238 85 P C -0.703 176.607 177.300 0.017 0.000 1.794 85 P CA -0.187 62.924 63.100 0.019 0.000 1.088 85 P CB -0.083 31.629 31.700 0.020 0.000 1.923 86 D N 1.335 121.744 120.400 0.016 0.000 2.342 86 D HA 0.298 4.937 4.640 -0.001 0.000 0.221 86 D C 1.104 177.415 176.300 0.018 0.000 1.101 86 D CA 0.560 54.568 54.000 0.015 0.000 0.837 86 D CB 0.385 41.193 40.800 0.013 0.000 0.938 86 D HN 0.410 nan 8.370 nan 0.000 0.508 87 G N -0.107 108.706 108.800 0.021 0.000 2.348 87 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.606 87 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.606 87 G C 0.444 175.362 174.900 0.030 0.000 1.466 87 G CA -0.875 44.241 45.100 0.028 0.000 0.950 87 G HN 0.078 nan 8.290 nan 0.000 0.657 88 L N 0.811 122.059 121.223 0.042 0.000 2.079 88 L HA -0.108 4.231 4.340 -0.001 0.000 0.210 88 L C 3.181 180.080 176.870 0.048 0.000 1.081 88 L CA 2.219 57.086 54.840 0.044 0.000 0.752 88 L CB -0.620 41.475 42.059 0.060 0.000 0.896 88 L HN 0.875 nan 8.230 nan 0.000 0.433 89 A N -0.879 121.983 122.820 0.070 0.000 2.121 89 A HA -0.209 4.110 4.320 -0.001 0.000 0.218 89 A C 2.205 179.869 177.584 0.134 0.000 1.154 89 A CA 0.956 53.081 52.037 0.146 0.000 0.679 89 A CB -0.444 18.601 19.000 0.075 0.000 0.795 89 A HN 0.456 nan 8.150 nan 0.000 0.458 90 Q N -0.633 119.197 119.800 0.050 0.000 2.364 90 Q HA -0.139 4.200 4.340 -0.001 0.000 0.209 90 Q C 2.111 178.091 176.000 -0.032 0.000 0.977 90 Q CA 0.921 56.737 55.803 0.021 0.000 0.885 90 Q CB -0.270 28.473 28.738 0.009 0.000 0.941 90 Q HN 0.711 nan 8.270 nan 0.000 0.464 91 A N -0.233 122.515 122.820 -0.120 0.000 1.972 91 A HA -0.163 4.157 4.320 -0.001 0.000 0.219 91 A C 1.476 178.815 177.584 -0.408 0.000 1.169 91 A CA 1.038 52.891 52.037 -0.305 0.000 0.635 91 A CB -0.625 18.090 19.000 -0.474 0.000 0.810 91 A HN 0.432 nan 8.150 nan 0.000 0.446 92 F N -0.384 119.562 119.950 -0.007 0.000 2.512 92 F HA 0.091 4.618 4.527 -0.001 0.000 0.296 92 F C 1.936 177.738 175.800 0.004 0.000 1.110 92 F CA 0.528 58.526 58.000 -0.003 0.000 1.446 92 F CB -0.115 38.853 39.000 -0.055 0.000 1.092 92 F HN 0.106 nan 8.300 nan 0.000 0.554 93 L N -0.512 120.771 121.223 0.100 0.000 2.084 93 L HA -0.111 4.229 4.340 -0.001 0.000 0.202 93 L C 2.300 179.192 176.870 0.037 0.000 1.074 93 L CA 1.079 55.959 54.840 0.065 0.000 0.757 93 L CB -0.682 41.404 42.059 0.046 0.000 0.918 93 L HN 0.068 nan 8.230 nan 0.000 0.444 94 I N 0.458 121.030 120.570 0.003 0.000 2.194 94 I HA -0.230 3.939 4.170 -0.001 0.000 0.246 94 I C 2.015 178.132 176.117 -0.001 0.000 1.093 94 I CA 1.696 62.990 61.300 -0.011 0.000 1.355 94 I CB -0.566 37.408 38.000 -0.042 0.000 1.046 94 I HN 0.294 nan 8.210 nan 0.000 0.413 95 G N -0.407 108.388 108.800 -0.008 0.000 3.371 95 G HA2 -0.004 3.956 3.960 -0.001 0.000 0.248 95 G HA3 -0.004 3.956 3.960 -0.001 0.000 0.248 95 G C 1.175 176.173 174.900 0.162 0.000 1.161 95 G CA -0.188 44.950 45.100 0.063 0.000 0.796 95 G HN 0.389 nan 8.290 nan 0.000 0.539 96 E N 1.227 121.499 120.200 0.120 0.000 2.058 96 E HA -0.220 4.130 4.350 -0.001 0.000 0.194 96 E C 2.629 179.294 176.600 0.108 0.000 0.997 96 E CA 1.720 58.193 56.400 0.121 0.000 0.801 96 E CB -0.055 29.697 29.700 0.087 0.000 0.746 96 E HN 0.464 nan 8.360 nan 0.000 0.450 97 S N -0.147 115.614 115.700 0.101 0.000 2.402 97 S HA -0.182 4.287 4.470 -0.001 0.000 0.229 97 S C 1.920 176.584 174.600 0.105 0.000 1.021 97 S CA 0.926 59.176 58.200 0.083 0.000 0.974 97 S CB -0.652 62.590 63.200 0.070 0.000 0.800 97 S HN 0.467 nan 8.310 nan 0.000 0.484 98 F N 2.447 122.400 119.950 0.005 0.000 2.113 98 F HA 0.112 4.638 4.527 -0.001 0.000 0.297 98 F C 1.911 177.716 175.800 0.009 0.000 1.103 98 F CA 1.175 59.173 58.000 -0.004 0.000 1.248 98 F CB -0.400 38.587 39.000 -0.022 0.000 0.999 98 F HN 0.156 nan 8.300 nan 0.000 0.475 99 I N 0.208 120.762 120.570 -0.026 0.000 2.226 99 I HA -0.108 4.062 4.170 -0.001 0.000 0.245 99 I C 2.131 178.181 176.117 -0.111 0.000 1.100 99 I CA 1.003 62.246 61.300 -0.094 0.000 1.374 99 I CB -1.368 36.716 38.000 0.140 0.000 1.057 99 I HN 0.488 nan 8.210 nan 0.000 0.413 100 G N 1.468 110.241 108.800 -0.045 0.000 2.591 100 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.298 100 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.298 100 G C 0.424 175.315 174.900 -0.015 0.000 1.195 100 G CA 0.546 45.623 45.100 -0.038 0.000 0.989 100 G HN 0.380 nan 8.290 nan 0.000 0.551 101 N N 2.380 121.064 118.700 -0.025 0.000 2.273 101 N HA 0.218 4.957 4.740 -0.001 0.000 0.231 101 N C -0.442 175.065 175.510 -0.005 0.000 1.134 101 N CA 0.223 53.268 53.050 -0.008 0.000 0.856 101 N CB 0.383 38.864 38.487 -0.009 0.000 1.068 101 N HN 0.486 nan 8.380 nan 0.000 0.510 102 D N 0.313 120.703 120.400 -0.016 0.000 2.387 102 D HA 0.325 4.964 4.640 -0.001 0.000 0.255 102 D C 0.815 177.138 176.300 0.038 0.000 1.081 102 D CA -0.442 53.553 54.000 -0.009 0.000 0.994 102 D CB 1.917 42.682 40.800 -0.057 0.000 1.127 102 D HN -0.092 nan 8.370 nan 0.000 0.513 103 L N 0.426 121.682 121.223 0.055 0.000 2.473 103 L HA 0.228 4.567 4.340 -0.001 0.000 0.268 103 L C 0.957 177.905 176.870 0.130 0.000 1.215 103 L CA 0.114 55.017 54.840 0.104 0.000 0.823 103 L CB 0.375 42.495 42.059 0.102 0.000 1.099 103 L HN 0.434 nan 8.230 nan 0.000 0.483 104 S N 0.007 115.826 115.700 0.199 0.000 2.685 104 S HA 0.942 5.411 4.470 -0.001 0.000 0.282 104 S C -1.007 173.708 174.600 0.192 0.000 1.159 104 S CA -0.564 57.776 58.200 0.233 0.000 0.833 104 S CB 2.195 65.611 63.200 0.361 0.000 1.151 104 S HN 0.870 nan 8.310 nan 0.000 0.485 105 A N 0.226 123.117 122.820 0.118 0.000 2.547 105 A HA 0.770 5.089 4.320 -0.001 0.000 0.297 105 A C -1.769 175.825 177.584 0.017 0.000 1.056 105 A CA -0.610 51.347 52.037 -0.133 0.000 0.688 105 A CB 1.538 20.179 19.000 -0.599 0.000 1.282 105 A HN 1.370 nan 8.150 nan 0.000 0.400 106 L N 2.387 123.665 121.223 0.093 0.000 2.362 106 L HA 0.860 5.199 4.340 -0.001 0.000 0.275 106 L C -1.227 175.738 176.870 0.158 0.000 0.998 106 L CA -0.603 54.348 54.840 0.185 0.000 0.820 106 L CB 1.766 44.073 42.059 0.414 0.000 1.270 106 L HN 0.853 nan 8.230 nan 0.000 0.415 107 V N 5.950 125.924 119.914 0.100 0.000 2.735 107 V HA 0.566 4.685 4.120 -0.001 0.000 0.310 107 V C -0.595 175.599 176.094 0.167 0.000 1.061 107 V CA -0.753 61.619 62.300 0.120 0.000 0.913 107 V CB 2.204 34.072 31.823 0.074 0.000 1.005 107 V HN 0.755 nan 8.190 nan 0.000 0.428 108 L N 5.359 126.720 121.223 0.230 0.000 2.371 108 L HA 0.433 4.772 4.340 -0.001 0.000 0.272 108 L C 1.774 178.747 176.870 0.171 0.000 1.124 108 L CA 0.295 55.261 54.840 0.210 0.000 0.816 108 L CB 1.009 43.225 42.059 0.261 0.000 1.129 108 L HN 0.814 nan 8.230 nan 0.000 0.448 109 G N 0.989 109.861 108.800 0.121 0.000 2.448 109 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.219 109 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.219 109 G C 0.828 175.807 174.900 0.131 0.000 1.127 109 G CA 0.703 45.868 45.100 0.109 0.000 0.766 109 G HN 0.870 nan 8.290 nan 0.000 0.552 110 D N -0.645 119.822 120.400 0.113 0.000 2.368 110 D HA 0.023 4.663 4.640 -0.001 0.000 0.218 110 D C 0.147 176.460 176.300 0.022 0.000 1.112 110 D CA -0.453 53.586 54.000 0.065 0.000 0.834 110 D CB -0.634 40.192 40.800 0.043 0.000 0.953 110 D HN 0.158 nan 8.370 nan 0.000 0.505 111 N N 0.781 119.536 118.700 0.091 0.000 2.426 111 N HA 0.318 5.057 4.740 -0.001 0.000 0.275 111 N C -1.119 174.409 175.510 0.031 0.000 1.019 111 N CA -0.519 52.558 53.050 0.044 0.000 0.941 111 N CB 2.082 40.741 38.487 0.288 0.000 1.123 111 N HN 0.143 nan 8.380 nan 0.000 0.486 112 L N 4.012 125.119 121.223 -0.194 0.000 2.325 112 L HA 0.462 4.801 4.340 -0.001 0.000 0.281 112 L C -1.494 175.251 176.870 -0.207 0.000 1.004 112 L CA -0.687 54.100 54.840 -0.087 0.000 0.823 112 L CB 0.549 42.486 42.059 -0.203 0.000 1.236 112 L HN 0.471 nan 8.230 nan 0.000 0.415 113 Y N 4.196 124.533 120.300 0.060 0.000 2.446 113 Y HA 0.573 5.122 4.550 -0.001 0.000 0.338 113 Y C -0.932 174.910 175.900 -0.097 0.000 1.055 113 Y CA -0.412 57.593 58.100 -0.157 0.000 1.101 113 Y CB 1.869 40.003 38.460 -0.543 0.000 1.221 113 Y HN 0.478 nan 8.280 nan 0.000 0.460 114 Y N 0.414 120.648 120.300 -0.110 0.000 2.424 114 Y HA 0.635 5.184 4.550 -0.001 0.000 0.323 114 Y C -0.417 175.595 175.900 0.187 0.000 1.174 114 Y CA -0.567 57.566 58.100 0.055 0.000 1.060 114 Y CB 1.901 40.507 38.460 0.242 0.000 1.314 114 Y HN 0.790 nan 8.280 nan 0.000 0.439 115 G N 2.414 110.975 108.800 -0.399 0.000 2.321 115 G HA2 0.210 4.169 3.960 -0.001 0.000 0.298 115 G HA3 0.210 4.169 3.960 -0.001 0.000 0.298 115 G C -2.162 172.703 174.900 -0.057 0.000 1.385 115 G CA -1.170 43.879 45.100 -0.086 0.000 0.856 115 G HN 0.885 nan 8.290 nan 0.000 0.584 116 H N 0.505 119.473 119.070 -0.169 0.000 2.886 116 H HA 0.411 4.966 4.556 -0.001 0.000 0.329 116 H C 0.564 175.887 175.328 -0.010 0.000 1.044 116 H CA 1.692 57.688 56.048 -0.087 0.000 1.456 116 H CB 0.559 30.261 29.762 -0.099 0.000 1.464 116 H HN 0.577 nan 8.280 nan 0.000 0.573 117 D N 3.118 123.213 120.400 -0.509 0.000 2.945 117 D HA -0.268 4.371 4.640 -0.001 0.000 0.225 117 D C 0.696 176.989 176.300 -0.012 0.000 1.158 117 D CA 0.917 54.669 54.000 -0.413 0.000 0.805 117 D CB -1.741 38.709 40.800 -0.582 0.000 1.098 117 D HN 0.498 nan 8.370 nan 0.000 0.426 118 F N 0.911 120.873 119.950 0.020 0.000 2.171 118 F HA -0.170 4.356 4.527 -0.001 0.000 0.300 118 F C 2.414 178.172 175.800 -0.071 0.000 1.090 118 F CA 2.251 60.257 58.000 0.010 0.000 1.293 118 F CB -0.304 38.710 39.000 0.023 0.000 1.013 118 F HN 0.476 nan 8.300 nan 0.000 0.486 119 H N -0.795 118.222 119.070 -0.088 0.000 2.387 119 H HA -0.160 4.395 4.556 -0.001 0.000 0.299 119 H C 1.552 176.763 175.328 -0.196 0.000 1.099 119 H CA 1.867 57.798 56.048 -0.194 0.000 1.315 119 H CB -0.428 29.270 29.762 -0.107 0.000 1.380 119 H HN 0.291 nan 8.280 nan 0.000 0.513 120 E N 0.804 120.687 120.200 -0.528 0.000 2.107 120 E HA -0.045 4.304 4.350 -0.001 0.000 0.191 120 E C 2.378 178.840 176.600 -0.229 0.000 0.982 120 E CA 0.764 56.933 56.400 -0.385 0.000 0.809 120 E CB -0.149 29.308 29.700 -0.405 0.000 0.756 120 E HN 0.342 nan 8.360 nan 0.000 0.459 121 L N 0.402 121.499 121.223 -0.211 0.000 2.046 121 L HA -0.121 4.219 4.340 -0.001 0.000 0.208 121 L C 1.754 178.450 176.870 -0.291 0.000 1.077 121 L CA 1.637 56.371 54.840 -0.177 0.000 0.747 121 L CB -0.411 41.567 42.059 -0.136 0.000 0.896 121 L HN 0.146 nan 8.230 nan 0.000 0.432 122 L N -0.628 120.329 121.223 -0.444 0.000 2.027 122 L HA -0.084 4.256 4.340 -0.001 0.000 0.206 122 L C 2.578 179.272 176.870 -0.295 0.000 1.074 122 L CA 1.274 55.870 54.840 -0.406 0.000 0.745 122 L CB -1.477 40.314 42.059 -0.446 0.000 0.898 122 L HN 0.442 nan 8.230 nan 0.000 0.433 123 G N -0.829 107.855 108.800 -0.194 0.000 2.440 123 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.218 123 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.218 123 G C 1.736 176.537 174.900 -0.165 0.000 1.154 123 G CA 0.978 46.004 45.100 -0.124 0.000 0.767 123 G HN 0.342 nan 8.290 nan 0.000 0.552 124 S N 1.053 116.649 115.700 -0.174 0.000 2.370 124 S HA -0.080 4.389 4.470 -0.001 0.000 0.226 124 S C 2.784 177.239 174.600 -0.241 0.000 1.033 124 S CA 1.372 59.474 58.200 -0.163 0.000 1.011 124 S CB -0.422 62.707 63.200 -0.119 0.000 0.852 124 S HN 0.608 nan 8.310 nan 0.000 0.457 125 A N 0.717 123.310 122.820 -0.378 0.000 1.898 125 A HA -0.053 4.266 4.320 -0.001 0.000 0.216 125 A C 2.269 179.441 177.584 -0.687 0.000 1.181 125 A CA 1.820 53.477 52.037 -0.633 0.000 0.620 125 A CB -1.045 17.338 19.000 -1.029 0.000 0.819 125 A HN 0.452 nan 8.150 nan 0.000 0.442 126 S N -0.732 114.590 115.700 -0.630 0.000 2.419 126 S HA -0.194 4.275 4.470 -0.001 0.000 0.233 126 S C 1.933 176.475 174.600 -0.098 0.000 1.016 126 S CA 1.661 59.728 58.200 -0.221 0.000 0.974 126 S CB -0.306 62.892 63.200 -0.003 0.000 0.786 126 S HN 0.692 nan 8.310 nan 0.000 0.492 127 Q N 0.013 119.737 119.800 -0.128 0.000 2.425 127 Q HA 0.172 4.511 4.340 -0.001 0.000 0.204 127 Q C 0.164 176.122 176.000 -0.070 0.000 0.933 127 Q CA 0.189 55.950 55.803 -0.071 0.000 0.939 127 Q CB 0.248 28.949 28.738 -0.061 0.000 1.044 127 Q HN 0.327 nan 8.270 nan 0.000 0.513 128 R N 1.175 121.612 120.500 -0.104 0.000 2.288 128 R HA 0.070 4.409 4.340 -0.001 0.000 0.330 128 R C 0.488 176.762 176.300 -0.044 0.000 1.069 128 R CA 0.116 56.167 56.100 -0.082 0.000 0.941 128 R CB 0.441 30.670 30.300 -0.118 0.000 0.998 128 R HN 0.276 nan 8.270 nan 0.000 0.452 129 Q N 0.312 120.100 119.800 -0.019 0.000 2.425 129 Q HA -0.005 4.334 4.340 -0.001 0.000 0.204 129 Q C 0.387 176.399 176.000 0.021 0.000 0.933 129 Q CA 0.650 56.457 55.803 0.007 0.000 0.939 129 Q CB 0.878 29.622 28.738 0.009 0.000 1.044 129 Q HN 0.390 nan 8.270 nan 0.000 0.513 130 T N -0.863 113.698 114.554 0.011 0.000 2.863 130 T HA 0.592 4.942 4.350 -0.001 0.000 0.285 130 T C 0.077 174.797 174.700 0.034 0.000 1.009 130 T CA 0.316 62.438 62.100 0.036 0.000 0.989 130 T CB 1.211 70.098 68.868 0.032 0.000 1.004 130 T HN 0.500 nan 8.240 nan 0.000 0.455 131 G N 2.430 111.289 108.800 0.099 0.000 2.542 131 G HA2 0.346 4.305 3.960 -0.001 0.000 0.235 131 G HA3 0.346 4.305 3.960 -0.001 0.000 0.235 131 G C -0.230 174.544 174.900 -0.209 0.000 1.286 131 G CA -0.202 44.950 45.100 0.085 0.000 0.904 131 G HN 1.622 nan 8.290 nan 0.000 0.577 132 A N -1.315 121.234 122.820 -0.452 0.000 2.498 132 A HA 0.940 5.260 4.320 -0.001 0.000 0.298 132 A C -0.191 177.178 177.584 -0.358 0.000 1.075 132 A CA 0.690 52.377 52.037 -0.583 0.000 0.714 132 A CB 1.852 20.221 19.000 -1.052 0.000 1.299 132 A HN 1.955 nan 8.150 nan 0.000 0.407 133 S N -0.255 115.244 115.700 -0.335 0.000 2.557 133 S HA 0.736 5.205 4.470 -0.001 0.000 0.291 133 S C -0.423 173.940 174.600 -0.395 0.000 1.116 133 S CA -0.277 57.708 58.200 -0.359 0.000 0.992 133 S CB 1.496 64.461 63.200 -0.391 0.000 1.028 133 S HN 1.839 nan 8.310 nan 0.000 0.484 134 V N -0.219 119.364 119.914 -0.552 0.000 3.167 134 V HA 0.869 4.988 4.120 -0.001 0.000 0.310 134 V C -1.846 173.702 176.094 -0.910 0.000 1.207 134 V CA -1.058 60.937 62.300 -0.508 0.000 1.059 134 V CB 1.535 33.289 31.823 -0.115 0.000 1.079 134 V HN 0.690 nan 8.190 nan 0.000 0.446 135 F N 0.529 120.423 119.950 -0.094 0.000 2.540 135 F HA 0.913 5.440 4.527 -0.001 0.000 0.317 135 F C 0.401 176.166 175.800 -0.058 0.000 1.104 135 F CA -0.293 57.660 58.000 -0.077 0.000 0.913 135 F CB 2.222 41.142 39.000 -0.134 0.000 1.170 135 F HN 0.919 nan 8.300 nan 0.000 0.450 136 A N 2.653 125.595 122.820 0.202 0.000 2.330 136 A HA 0.746 5.065 4.320 -0.001 0.000 0.327 136 A C -2.166 175.669 177.584 0.418 0.000 1.155 136 A CA -0.639 51.563 52.037 0.276 0.000 0.803 136 A CB 0.872 20.095 19.000 0.372 0.000 1.208 136 A HN 0.767 nan 8.150 nan 0.000 0.477 137 Y N 2.048 122.483 120.300 0.223 0.000 2.421 137 Y HA 0.325 4.875 4.550 -0.001 0.000 0.339 137 Y C -0.037 175.947 175.900 0.140 0.000 0.996 137 Y CA -0.570 57.663 58.100 0.221 0.000 1.046 137 Y CB 1.296 39.788 38.460 0.053 0.000 1.226 137 Y HN 0.823 nan 8.280 nan 0.000 0.445 138 H N 5.709 124.626 119.070 -0.255 0.000 3.046 138 H HA 0.414 4.969 4.556 -0.001 0.000 0.303 138 H C -0.762 174.404 175.328 -0.270 0.000 1.002 138 H CA 0.957 56.651 56.048 -0.590 0.000 1.460 138 H CB 0.361 29.747 29.762 -0.627 0.000 1.493 138 H HN 0.608 nan 8.280 nan 0.000 0.559 139 V N 3.351 123.122 119.914 -0.239 0.000 3.102 139 V HA 0.184 4.303 4.120 -0.001 0.000 0.312 139 V C 0.764 176.844 176.094 -0.024 0.000 1.135 139 V CA -1.003 61.307 62.300 0.017 0.000 1.022 139 V CB 1.761 33.651 31.823 0.112 0.000 1.056 139 V HN 0.594 nan 8.190 nan 0.000 0.436 140 L N 0.501 121.774 121.223 0.083 0.000 2.109 140 L HA 0.303 4.642 4.340 -0.001 0.000 0.207 140 L C 0.879 177.793 176.870 0.073 0.000 1.086 140 L CA 1.843 56.725 54.840 0.070 0.000 0.760 140 L CB -0.280 41.823 42.059 0.074 0.000 0.910 140 L HN 0.870 nan 8.230 nan 0.000 0.437 141 D N 0.513 120.999 120.400 0.144 0.000 2.517 141 D HA 0.211 4.851 4.640 -0.001 0.000 0.301 141 D C -1.845 174.581 176.300 0.210 0.000 1.202 141 D CA -1.114 52.960 54.000 0.123 0.000 0.910 141 D CB 0.953 41.794 40.800 0.068 0.000 1.021 141 D HN 0.216 nan 8.370 nan 0.000 0.499 142 P HA -0.186 nan 4.420 nan 0.000 0.220 142 P C 1.387 178.812 177.300 0.209 0.000 1.148 142 P CA 0.987 64.249 63.100 0.270 0.000 0.803 142 P CB 0.372 32.142 31.700 0.118 0.000 0.782 143 E N 1.268 121.518 120.200 0.083 0.000 2.331 143 E HA -0.193 4.156 4.350 -0.001 0.000 0.199 143 E C 1.609 178.176 176.600 -0.055 0.000 1.008 143 E CA 0.932 57.347 56.400 0.025 0.000 0.843 143 E CB -0.720 28.983 29.700 0.005 0.000 0.761 143 E HN 0.331 nan 8.360 nan 0.000 0.507 144 R N -0.508 119.871 120.500 -0.201 0.000 2.299 144 R HA 0.121 4.460 4.340 -0.001 0.000 0.197 144 R C 0.144 176.118 176.300 -0.544 0.000 0.971 144 R CA 0.422 56.241 56.100 -0.469 0.000 1.030 144 R CB 0.096 29.920 30.300 -0.795 0.000 0.932 144 R HN 0.210 nan 8.270 nan 0.000 0.477 145 Y N -1.223 119.141 120.300 0.108 0.000 2.693 145 Y HA 0.483 5.033 4.550 -0.001 0.000 0.331 145 Y C 0.937 176.914 175.900 0.128 0.000 1.092 145 Y CA -1.532 56.660 58.100 0.153 0.000 1.131 145 Y CB 0.445 39.042 38.460 0.227 0.000 1.318 145 Y HN -0.158 nan 8.280 nan 0.000 0.510 146 G N 0.467 109.475 108.800 0.347 0.000 2.406 146 G HA2 0.447 4.406 3.960 -0.001 0.000 0.251 146 G HA3 0.447 4.406 3.960 -0.001 0.000 0.251 146 G C -1.216 173.810 174.900 0.211 0.000 1.271 146 G CA -0.174 45.063 45.100 0.228 0.000 0.859 146 G HN 0.342 nan 8.290 nan 0.000 0.540 147 V N 2.644 122.645 119.914 0.145 0.000 2.604 147 V HA 0.511 4.630 4.120 -0.001 0.000 0.305 147 V C -0.208 175.917 176.094 0.052 0.000 1.043 147 V CA -0.874 61.499 62.300 0.122 0.000 0.888 147 V CB 1.741 33.633 31.823 0.116 0.000 0.995 147 V HN 0.596 nan 8.190 nan 0.000 0.429 148 V N 4.438 124.366 119.914 0.023 0.000 2.448 148 V HA 0.572 4.692 4.120 -0.001 0.000 0.295 148 V C -0.245 175.693 176.094 -0.260 0.000 1.025 148 V CA -0.207 61.998 62.300 -0.158 0.000 0.859 148 V CB 1.675 33.348 31.823 -0.249 0.000 0.988 148 V HN 1.037 nan 8.190 nan 0.000 0.431 149 E N 5.031 125.042 120.200 -0.315 0.000 2.204 149 E HA 0.525 4.874 4.350 -0.001 0.000 0.276 149 E C -1.655 174.666 176.600 -0.465 0.000 0.974 149 E CA -0.530 55.733 56.400 -0.229 0.000 0.815 149 E CB 1.385 31.038 29.700 -0.078 0.000 1.119 149 E HN 0.617 nan 8.360 nan 0.000 0.393 150 F N 1.865 121.822 119.950 0.012 0.000 2.561 150 F HA 0.224 4.750 4.527 -0.001 0.000 0.321 150 F C 0.431 176.230 175.800 -0.000 0.000 1.065 150 F CA -0.902 57.088 58.000 -0.017 0.000 0.934 150 F CB 1.217 40.178 39.000 -0.064 0.000 1.215 150 F HN 0.466 nan 8.300 nan 0.000 0.471 151 D N -0.049 120.455 120.400 0.173 0.000 2.478 151 D HA 0.103 4.743 4.640 -0.001 0.000 0.269 151 D C 0.574 176.934 176.300 0.099 0.000 1.232 151 D CA -0.356 53.707 54.000 0.104 0.000 1.059 151 D CB 0.384 41.223 40.800 0.065 0.000 1.104 151 D HN 0.618 nan 8.370 nan 0.000 0.566 152 Q N -0.714 119.124 119.800 0.063 0.000 2.226 152 Q HA -0.020 4.319 4.340 -0.001 0.000 0.204 152 Q C 1.817 177.836 176.000 0.030 0.000 0.975 152 Q CA 1.344 57.175 55.803 0.046 0.000 0.866 152 Q CB -0.269 28.489 28.738 0.034 0.000 0.915 152 Q HN 0.748 nan 8.270 nan 0.000 0.440 153 G N -0.382 108.438 108.800 0.033 0.000 2.920 153 G HA2 0.174 4.133 3.960 -0.001 0.000 0.208 153 G HA3 0.174 4.133 3.960 -0.001 0.000 0.208 153 G C 0.902 175.807 174.900 0.008 0.000 1.159 153 G CA 0.357 45.467 45.100 0.017 0.000 0.784 153 G HN 0.469 nan 8.290 nan 0.000 0.535 154 G N -0.444 108.370 108.800 0.023 0.000 2.157 154 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.239 154 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.239 154 G C 0.328 175.296 174.900 0.114 0.000 0.982 154 G CA 0.371 45.452 45.100 -0.032 0.000 0.650 154 G HN 0.687 nan 8.290 nan 0.000 0.527 155 K N 0.939 121.439 120.400 0.166 0.000 2.205 155 K HA 0.694 5.013 4.320 -0.001 0.000 0.279 155 K C 0.809 177.546 176.600 0.228 0.000 1.027 155 K CA 0.037 56.429 56.287 0.176 0.000 0.932 155 K CB 0.840 33.387 32.500 0.078 0.000 1.032 155 K HN 0.617 nan 8.250 nan 0.000 0.466 156 A N 4.926 127.833 122.820 0.145 0.000 2.520 156 A HA 0.161 4.480 4.320 -0.001 0.000 0.245 156 A C 0.934 178.450 177.584 -0.113 0.000 1.072 156 A CA -0.057 51.875 52.037 -0.176 0.000 0.761 156 A CB -0.451 18.424 19.000 -0.209 0.000 1.004 156 A HN 0.894 nan 8.150 nan 0.000 0.499 157 I N 0.138 120.615 120.570 -0.155 0.000 4.456 157 I HA 0.318 4.487 4.170 -0.001 0.000 0.329 157 I C 0.417 176.490 176.117 -0.074 0.000 1.313 157 I CA 0.454 61.709 61.300 -0.075 0.000 1.205 157 I CB 0.206 38.187 38.000 -0.032 0.000 1.179 157 I HN 0.581 nan 8.210 nan 0.000 0.419 158 S N 0.838 116.472 115.700 -0.111 0.000 2.567 158 S HA 0.737 5.206 4.470 -0.001 0.000 0.270 158 S C -1.345 173.207 174.600 -0.080 0.000 1.152 158 S CA -0.759 57.398 58.200 -0.070 0.000 0.835 158 S CB 1.936 65.111 63.200 -0.042 0.000 1.115 158 S HN 0.224 nan 8.310 nan 0.000 0.459 159 L N 1.032 122.234 121.223 -0.036 0.000 2.401 159 L HA 0.741 5.080 4.340 -0.001 0.000 0.266 159 L C -0.686 176.191 176.870 0.012 0.000 0.991 159 L CA -0.525 54.308 54.840 -0.012 0.000 0.818 159 L CB 2.275 44.340 42.059 0.009 0.000 1.321 159 L HN 0.812 nan 8.230 nan 0.000 0.413 160 E N 1.208 121.426 120.200 0.031 0.000 2.321 160 E HA 0.258 4.607 4.350 -0.001 0.000 0.278 160 E C -1.572 175.065 176.600 0.061 0.000 0.902 160 E CA -0.859 55.564 56.400 0.039 0.000 0.758 160 E CB 3.125 32.845 29.700 0.034 0.000 1.213 160 E HN 0.381 nan 8.360 nan 0.000 0.426 161 E N 2.664 122.900 120.200 0.060 0.000 2.152 161 E HA 0.093 4.442 4.350 -0.001 0.000 0.285 161 E C -0.981 175.655 176.600 0.060 0.000 1.043 161 E CA -0.120 56.324 56.400 0.074 0.000 0.839 161 E CB 0.279 30.018 29.700 0.064 0.000 1.069 161 E HN 0.399 nan 8.360 nan 0.000 0.399 162 K N 3.726 124.168 120.400 0.070 0.000 3.451 162 K HA -0.147 4.173 4.320 -0.001 0.000 0.273 162 K C -2.195 174.424 176.600 0.031 0.000 0.944 162 K CA 0.580 56.891 56.287 0.039 0.000 0.734 162 K CB -1.337 31.171 32.500 0.013 0.000 1.437 162 K HN 0.555 nan 8.250 nan 0.000 0.454 163 P HA -0.054 nan 4.420 nan 0.000 0.271 163 P C 0.767 178.082 177.300 0.024 0.000 1.216 163 P CA -0.024 63.096 63.100 0.033 0.000 0.776 163 P CB 0.852 32.576 31.700 0.040 0.000 0.881 164 L N 1.494 122.728 121.223 0.018 0.000 2.156 164 L HA -0.069 4.270 4.340 -0.001 0.000 0.208 164 L C 0.906 177.787 176.870 0.017 0.000 1.095 164 L CA 1.553 56.401 54.840 0.014 0.000 0.770 164 L CB -0.050 42.015 42.059 0.010 0.000 0.914 164 L HN 0.467 nan 8.230 nan 0.000 0.439 165 E N -0.241 119.972 120.200 0.021 0.000 2.795 165 E HA 0.234 4.583 4.350 -0.001 0.000 0.226 165 E C -2.330 174.289 176.600 0.031 0.000 1.088 165 E CA -1.812 54.603 56.400 0.024 0.000 0.812 165 E CB 0.893 30.605 29.700 0.021 0.000 1.328 165 E HN 0.044 nan 8.360 nan 0.000 0.410 166 P HA -0.024 nan 4.420 nan 0.000 0.266 166 P C 0.128 177.456 177.300 0.048 0.000 1.195 166 P CA -0.010 63.118 63.100 0.047 0.000 0.768 166 P CB 0.815 32.547 31.700 0.053 0.000 0.838 167 K N 0.367 120.798 120.400 0.052 0.000 2.404 167 K HA 0.150 4.469 4.320 -0.001 0.000 0.194 167 K C 0.595 177.246 176.600 0.086 0.000 1.023 167 K CA 0.275 56.596 56.287 0.057 0.000 1.094 167 K CB 0.204 32.729 32.500 0.042 0.000 0.841 167 K HN 0.631 nan 8.250 nan 0.000 0.523 168 S N -1.059 114.701 115.700 0.099 0.000 2.636 168 S HA 0.263 4.733 4.470 -0.001 0.000 0.268 168 S C -0.654 173.986 174.600 0.066 0.000 1.159 168 S CA -0.999 57.290 58.200 0.147 0.000 0.815 168 S CB 0.823 64.198 63.200 0.291 0.000 1.130 168 S HN -0.057 nan 8.310 nan 0.000 0.471 169 N N 0.081 118.753 118.700 -0.047 0.000 2.295 169 N HA 0.237 4.977 4.740 -0.001 0.000 0.221 169 N C -1.472 173.739 175.510 -0.498 0.000 1.129 169 N CA 0.172 53.013 53.050 -0.348 0.000 0.836 169 N CB -0.162 37.899 38.487 -0.709 0.000 1.040 169 N HN 0.542 nan 8.380 nan 0.000 0.494 170 Y N 0.829 121.135 120.300 0.010 0.000 2.385 170 Y HA 0.470 5.019 4.550 -0.001 0.000 0.341 170 Y C 0.507 176.464 175.900 0.095 0.000 0.965 170 Y CA -0.920 57.243 58.100 0.105 0.000 1.180 170 Y CB 0.980 39.629 38.460 0.315 0.000 1.139 170 Y HN -0.055 nan 8.280 nan 0.000 0.502 171 A N 3.165 126.077 122.820 0.154 0.000 2.327 171 A HA 0.579 4.899 4.320 -0.001 0.000 0.283 171 A C -0.565 177.036 177.584 0.029 0.000 1.127 171 A CA -0.634 51.456 52.037 0.087 0.000 0.810 171 A CB 0.376 19.307 19.000 -0.116 0.000 1.066 171 A HN 0.540 nan 8.150 nan 0.000 0.492 172 V N 3.500 123.445 119.914 0.052 0.000 2.389 172 V HA 0.274 4.393 4.120 -0.001 0.000 0.264 172 V C 1.211 177.222 176.094 -0.138 0.000 1.049 172 V CA 0.141 62.446 62.300 0.008 0.000 0.932 172 V CB 0.285 32.182 31.823 0.123 0.000 1.011 172 V HN 1.111 nan 8.190 nan 0.000 0.475 173 T N 2.114 116.393 114.554 -0.458 0.000 2.701 173 T HA 0.256 4.605 4.350 -0.001 0.000 0.303 173 T C 1.053 175.552 174.700 -0.335 0.000 1.030 173 T CA 0.103 61.692 62.100 -0.851 0.000 1.010 173 T CB 1.065 69.090 68.868 -1.405 0.000 1.007 173 T HN 0.808 nan 8.240 nan 0.000 0.532 174 G N 0.554 109.330 108.800 -0.040 0.000 3.581 174 G HA2 0.457 4.416 3.960 -0.001 0.000 0.255 174 G HA3 0.457 4.416 3.960 -0.001 0.000 0.255 174 G C -0.601 174.171 174.900 -0.212 0.000 1.121 174 G CA -0.357 44.750 45.100 0.012 0.000 1.739 174 G HN 0.729 nan 8.290 nan 0.000 0.646 175 L N 0.325 121.103 121.223 -0.741 0.000 2.505 175 L HA 0.698 5.037 4.340 -0.001 0.000 0.266 175 L C -1.959 174.517 176.870 -0.656 0.000 0.954 175 L CA -1.475 53.067 54.840 -0.496 0.000 0.852 175 L CB 1.355 43.228 42.059 -0.311 0.000 1.282 175 L HN 0.179 nan 8.230 nan 0.000 0.403 176 Y N 4.487 124.738 120.300 -0.082 0.000 2.433 176 Y HA 0.627 5.176 4.550 -0.001 0.000 0.337 176 Y C -1.056 174.525 175.900 -0.532 0.000 1.026 176 Y CA -0.705 57.242 58.100 -0.256 0.000 1.037 176 Y CB 1.811 40.159 38.460 -0.187 0.000 1.245 176 Y HN 0.379 nan 8.280 nan 0.000 0.443 177 F N 2.856 122.553 119.950 -0.421 0.000 2.436 177 F HA 0.604 5.130 4.527 -0.001 0.000 0.340 177 F C -0.750 174.677 175.800 -0.621 0.000 1.113 177 F CA -1.117 56.670 58.000 -0.356 0.000 1.022 177 F CB 0.995 39.879 39.000 -0.193 0.000 1.128 177 F HN 0.363 nan 8.300 nan 0.000 0.466 178 Y N 1.059 121.421 120.300 0.102 0.000 2.512 178 Y HA 0.332 4.882 4.550 -0.001 0.000 0.348 178 Y C -0.064 175.858 175.900 0.037 0.000 0.990 178 Y CA -1.436 56.641 58.100 -0.038 0.000 1.033 178 Y CB 1.463 39.873 38.460 -0.083 0.000 1.259 178 Y HN 0.577 nan 8.280 nan 0.000 0.461 179 D N 0.035 120.562 120.400 0.211 0.000 2.469 179 D HA 0.071 4.711 4.640 -0.001 0.000 0.278 179 D C 0.331 176.738 176.300 0.178 0.000 1.231 179 D CA -0.349 53.757 54.000 0.177 0.000 1.075 179 D CB 0.471 41.364 40.800 0.155 0.000 1.121 179 D HN 0.522 nan 8.370 nan 0.000 0.571 180 Q N -1.258 118.613 119.800 0.119 0.000 2.488 180 Q HA -0.027 4.312 4.340 -0.001 0.000 0.211 180 Q C 1.732 177.763 176.000 0.051 0.000 0.967 180 Q CA 0.920 56.770 55.803 0.078 0.000 0.926 180 Q CB -0.250 28.517 28.738 0.049 0.000 0.992 180 Q HN 0.479 nan 8.270 nan 0.000 0.506 181 Q N -0.700 119.144 119.800 0.074 0.000 2.435 181 Q HA -0.034 4.306 4.340 -0.001 0.000 0.207 181 Q C 1.866 177.803 176.000 -0.105 0.000 0.956 181 Q CA 0.592 56.379 55.803 -0.027 0.000 0.917 181 Q CB 0.094 28.777 28.738 -0.091 0.000 0.997 181 Q HN 0.274 nan 8.270 nan 0.000 0.497 182 V N -0.102 119.762 119.914 -0.083 0.000 2.427 182 V HA -0.199 3.921 4.120 -0.001 0.000 0.248 182 V C 1.984 177.884 176.094 -0.323 0.000 1.051 182 V CA 1.258 63.350 62.300 -0.346 0.000 1.048 182 V CB -0.019 31.342 31.823 -0.769 0.000 0.666 182 V HN 0.181 nan 8.190 nan 0.000 0.456 183 V N 0.430 120.263 119.914 -0.134 0.000 2.295 183 V HA -0.233 3.887 4.120 -0.001 0.000 0.246 183 V C 2.325 178.386 176.094 -0.055 0.000 1.049 183 V CA 2.544 64.829 62.300 -0.026 0.000 1.024 183 V CB -0.723 31.126 31.823 0.044 0.000 0.648 183 V HN 0.589 nan 8.190 nan 0.000 0.447 184 D N -0.404 119.951 120.400 -0.075 0.000 2.183 184 D HA -0.053 4.587 4.640 -0.001 0.000 0.203 184 D C 2.028 178.263 176.300 -0.109 0.000 0.969 184 D CA 0.968 54.923 54.000 -0.075 0.000 0.842 184 D CB -0.146 40.613 40.800 -0.068 0.000 0.957 184 D HN 0.395 nan 8.370 nan 0.000 0.484 185 I N 1.059 121.526 120.570 -0.171 0.000 2.179 185 I HA -0.276 3.893 4.170 -0.001 0.000 0.242 185 I C 2.424 178.451 176.117 -0.151 0.000 1.088 185 I CA 1.170 62.350 61.300 -0.200 0.000 1.357 185 I CB -0.189 37.623 38.000 -0.314 0.000 1.051 185 I HN -0.065 nan 8.210 nan 0.000 0.409 186 A N 0.712 123.440 122.820 -0.153 0.000 1.908 186 A HA -0.213 4.107 4.320 -0.001 0.000 0.218 186 A C 2.365 179.929 177.584 -0.033 0.000 1.181 186 A CA 1.528 53.520 52.037 -0.076 0.000 0.627 186 A CB -0.605 18.393 19.000 -0.004 0.000 0.818 186 A HN 0.338 nan 8.150 nan 0.000 0.445 187 R N -0.534 119.947 120.500 -0.032 0.000 2.152 187 R HA -0.093 4.246 4.340 -0.001 0.000 0.232 187 R C 0.575 176.859 176.300 -0.027 0.000 1.117 187 R CA 1.325 57.414 56.100 -0.017 0.000 0.981 187 R CB -0.235 30.055 30.300 -0.015 0.000 0.870 187 R HN 0.415 nan 8.270 nan 0.000 0.451 188 D N 0.114 120.487 120.400 -0.045 0.000 2.339 188 D HA 0.092 4.732 4.640 -0.001 0.000 0.217 188 D C 0.439 176.714 176.300 -0.041 0.000 1.050 188 D CA 0.233 54.206 54.000 -0.044 0.000 0.856 188 D CB 0.222 40.987 40.800 -0.058 0.000 0.922 188 D HN 0.079 nan 8.370 nan 0.000 0.518 189 L N 0.540 121.740 121.223 -0.039 0.000 2.472 189 L HA 0.166 4.505 4.340 -0.001 0.000 0.260 189 L C 0.567 177.426 176.870 -0.020 0.000 1.209 189 L CA -0.294 54.527 54.840 -0.033 0.000 0.817 189 L CB 0.453 42.494 42.059 -0.029 0.000 1.106 189 L HN -0.214 nan 8.230 nan 0.000 0.479 190 K N 2.449 122.840 120.400 -0.016 0.000 2.324 190 K HA 0.489 4.808 4.320 -0.001 0.000 0.253 190 K C -2.650 173.947 176.600 -0.004 0.000 0.932 190 K CA -1.777 54.504 56.287 -0.010 0.000 0.799 190 K CB 1.625 34.119 32.500 -0.010 0.000 1.154 190 K HN 0.036 nan 8.250 nan 0.000 0.425 191 P HA -0.013 nan 4.420 nan 0.000 0.264 191 P C -0.761 176.540 177.300 0.003 0.000 1.183 191 P CA 0.008 63.110 63.100 0.003 0.000 0.763 191 P CB 0.642 32.344 31.700 0.003 0.000 0.807 192 S N 4.099 119.803 115.700 0.006 0.000 2.634 192 S HA 0.254 4.723 4.470 -0.001 0.000 0.261 192 S C -1.466 173.137 174.600 0.006 0.000 1.271 192 S CA -0.886 57.318 58.200 0.007 0.000 0.985 192 S CB -0.256 62.950 63.200 0.011 0.000 0.968 192 S HN 0.222 nan 8.310 nan 0.000 0.568 193 P HA -0.125 nan 4.420 nan 0.000 0.216 193 P C 1.294 178.598 177.300 0.005 0.000 1.154 193 P CA 1.457 64.560 63.100 0.005 0.000 0.865 193 P CB -0.043 31.660 31.700 0.006 0.000 0.789 194 R N -1.968 118.536 120.500 0.007 0.000 2.148 194 R HA 0.089 4.428 4.340 -0.001 0.000 0.227 194 R C 1.414 177.718 176.300 0.006 0.000 1.103 194 R CA 1.060 57.164 56.100 0.007 0.000 0.983 194 R CB -0.704 29.602 30.300 0.010 0.000 0.874 194 R HN 0.230 nan 8.270 nan 0.000 0.451 195 G N 0.838 109.642 108.800 0.007 0.000 2.140 195 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.211 195 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.211 195 G C -0.485 174.420 174.900 0.009 0.000 1.013 195 G CA -0.294 44.810 45.100 0.007 0.000 0.705 195 G HN 0.205 nan 8.290 nan 0.000 0.508 196 E N -0.603 119.604 120.200 0.012 0.000 2.263 196 E HA 0.565 4.914 4.350 -0.001 0.000 0.264 196 E C 0.199 176.808 176.600 0.015 0.000 0.923 196 E CA -0.972 55.437 56.400 0.016 0.000 0.802 196 E CB 1.587 31.300 29.700 0.021 0.000 1.228 196 E HN 0.213 nan 8.360 nan 0.000 0.417 197 L N 2.313 123.547 121.223 0.017 0.000 2.295 197 L HA 0.155 4.494 4.340 -0.001 0.000 0.288 197 L C 0.392 177.275 176.870 0.022 0.000 1.079 197 L CA -0.194 54.656 54.840 0.017 0.000 0.830 197 L CB 0.211 42.282 42.059 0.020 0.000 1.200 197 L HN 0.140 nan 8.230 nan 0.000 0.438 198 E N 2.911 123.121 120.200 0.016 0.000 2.227 198 E HA 0.065 4.414 4.350 -0.001 0.000 0.282 198 E C 0.779 177.384 176.600 0.008 0.000 1.015 198 E CA -0.380 56.033 56.400 0.021 0.000 0.823 198 E CB 2.596 32.310 29.700 0.023 0.000 1.081 198 E HN 0.465 nan 8.360 nan 0.000 0.396 199 I N 2.791 123.361 120.570 0.001 0.000 2.361 199 I HA -0.237 3.932 4.170 -0.001 0.000 0.251 199 I C 1.845 177.948 176.117 -0.024 0.000 1.133 199 I CA 1.591 62.852 61.300 -0.065 0.000 1.413 199 I CB 0.032 37.901 38.000 -0.218 0.000 1.073 199 I HN 0.445 nan 8.210 nan 0.000 0.424 200 T N 0.256 114.828 114.554 0.031 0.000 2.833 200 T HA -0.140 4.209 4.350 -0.001 0.000 0.269 200 T C 1.462 176.186 174.700 0.040 0.000 1.054 200 T CA 1.592 63.728 62.100 0.059 0.000 1.135 200 T CB -0.296 68.616 68.868 0.073 0.000 0.869 200 T HN 0.363 nan 8.240 nan 0.000 0.466 201 D N 0.743 121.153 120.400 0.017 0.000 2.149 201 D HA -0.021 4.618 4.640 -0.001 0.000 0.201 201 D C 2.252 178.545 176.300 -0.011 0.000 0.972 201 D CA 0.467 54.468 54.000 0.002 0.000 0.835 201 D CB -0.530 40.265 40.800 -0.009 0.000 0.966 201 D HN 0.196 nan 8.370 nan 0.000 0.476 202 V N 1.747 121.643 119.914 -0.030 0.000 2.287 202 V HA -0.263 3.856 4.120 -0.001 0.000 0.248 202 V C 2.034 178.189 176.094 0.101 0.000 1.053 202 V CA 1.626 63.892 62.300 -0.057 0.000 1.027 202 V CB -0.484 31.226 31.823 -0.188 0.000 0.646 202 V HN 0.183 nan 8.190 nan 0.000 0.447 203 N N -0.042 118.744 118.700 0.143 0.000 2.166 203 N HA -0.159 4.580 4.740 -0.001 0.000 0.186 203 N C 1.975 177.588 175.510 0.172 0.000 1.019 203 N CA 1.338 54.524 53.050 0.228 0.000 0.856 203 N CB -0.459 38.134 38.487 0.177 0.000 0.993 203 N HN 0.446 nan 8.380 nan 0.000 0.426 204 R N 0.795 121.348 120.500 0.089 0.000 2.096 204 R HA -0.001 4.338 4.340 -0.001 0.000 0.235 204 R C 1.978 178.297 176.300 0.031 0.000 1.127 204 R CA 1.208 57.337 56.100 0.049 0.000 0.968 204 R CB -0.133 30.180 30.300 0.021 0.000 0.861 204 R HN 0.178 nan 8.270 nan 0.000 0.440 205 A N -0.037 122.781 122.820 -0.003 0.000 1.908 205 A HA -0.195 4.124 4.320 -0.001 0.000 0.218 205 A C 1.870 179.396 177.584 -0.097 0.000 1.181 205 A CA 1.245 53.230 52.037 -0.087 0.000 0.627 205 A CB -0.766 18.128 19.000 -0.176 0.000 0.818 205 A HN 0.463 nan 8.150 nan 0.000 0.445 206 Y N -1.047 119.244 120.300 -0.015 0.000 2.145 206 Y HA -0.169 4.381 4.550 -0.001 0.000 0.286 206 Y C 2.282 178.180 175.900 -0.004 0.000 1.145 206 Y CA 1.407 59.508 58.100 0.002 0.000 1.148 206 Y CB -0.360 38.124 38.460 0.041 0.000 0.981 206 Y HN 0.339 nan 8.280 nan 0.000 0.507 207 L N 0.597 121.909 121.223 0.148 0.000 2.079 207 L HA -0.214 4.125 4.340 -0.001 0.000 0.210 207 L C 1.800 178.691 176.870 0.034 0.000 1.081 207 L CA 1.899 56.779 54.840 0.068 0.000 0.752 207 L CB -0.566 41.515 42.059 0.037 0.000 0.896 207 L HN 0.217 nan 8.230 nan 0.000 0.433 208 E N -0.983 119.227 120.200 0.018 0.000 2.482 208 E HA -0.102 4.247 4.350 -0.001 0.000 0.196 208 E C 1.538 178.134 176.600 -0.007 0.000 1.047 208 E CA 0.231 56.629 56.400 -0.002 0.000 0.869 208 E CB 0.116 29.806 29.700 -0.016 0.000 0.836 208 E HN 0.462 nan 8.360 nan 0.000 0.520 209 R N -0.664 119.836 120.500 0.000 0.000 2.393 209 R HA 0.129 4.468 4.340 -0.001 0.000 0.244 209 R C 0.891 177.204 176.300 0.022 0.000 0.920 209 R CA 0.426 56.525 56.100 -0.002 0.000 1.076 209 R CB 0.885 31.170 30.300 -0.025 0.000 1.119 209 R HN 0.131 nan 8.270 nan 0.000 0.524 210 G N 1.362 110.180 108.800 0.030 0.000 2.198 210 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.260 210 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.260 210 G C 0.317 175.246 174.900 0.048 0.000 1.025 210 G CA 0.307 45.425 45.100 0.031 0.000 0.769 210 G HN 0.456 nan 8.290 nan 0.000 0.507 211 Q N -1.397 118.458 119.800 0.092 0.000 2.135 211 Q HA 0.427 4.766 4.340 -0.001 0.000 0.231 211 Q C 0.113 176.181 176.000 0.114 0.000 0.817 211 Q CA -0.441 55.434 55.803 0.121 0.000 1.073 211 Q CB 1.075 29.934 28.738 0.200 0.000 1.176 211 Q HN 0.417 nan 8.270 nan 0.000 0.478 212 L N 1.054 122.320 121.223 0.072 0.000 2.265 212 L HA 0.386 4.725 4.340 -0.001 0.000 0.289 212 L C -0.652 176.188 176.870 -0.049 0.000 1.033 212 L CA 0.048 54.891 54.840 0.004 0.000 0.814 212 L CB 1.629 43.714 42.059 0.043 0.000 1.203 212 L HN -0.150 nan 8.230 nan 0.000 0.423 213 S N 4.081 119.714 115.700 -0.111 0.000 2.452 213 S HA 0.550 5.019 4.470 -0.001 0.000 0.284 213 S C -0.452 174.042 174.600 -0.177 0.000 1.171 213 S CA -0.524 57.599 58.200 -0.129 0.000 1.064 213 S CB 1.129 64.234 63.200 -0.159 0.000 0.967 213 S HN 0.417 nan 8.310 nan 0.000 0.484 214 V N 4.829 124.677 119.914 -0.111 0.000 2.326 214 V HA 0.325 4.444 4.120 -0.001 0.000 0.281 214 V C -0.162 175.892 176.094 -0.067 0.000 1.015 214 V CA -0.721 61.519 62.300 -0.101 0.000 0.823 214 V CB 1.211 33.041 31.823 0.013 0.000 1.009 214 V HN 0.713 nan 8.190 nan 0.000 0.436 215 E N 4.337 124.428 120.200 -0.183 0.000 2.197 215 E HA 0.416 4.765 4.350 -0.001 0.000 0.281 215 E C -0.400 176.244 176.600 0.073 0.000 0.995 215 E CA -0.765 55.597 56.400 -0.063 0.000 0.808 215 E CB 2.256 31.917 29.700 -0.065 0.000 1.093 215 E HN 0.341 nan 8.360 nan 0.000 0.394 216 I N 2.786 123.394 120.570 0.063 0.000 2.471 216 I HA 0.084 4.254 4.170 -0.001 0.000 0.286 216 I C 0.713 176.968 176.117 0.230 0.000 1.079 216 I CA -0.061 61.300 61.300 0.101 0.000 1.398 216 I CB -0.026 37.947 38.000 -0.045 0.000 1.403 216 I HN 0.453 nan 8.210 nan 0.000 0.530 217 M N 6.186 125.980 119.600 0.323 0.000 2.094 217 M HA 0.408 4.888 4.480 -0.001 0.000 0.348 217 M C 0.615 177.195 176.300 0.467 0.000 1.267 217 M CA -0.291 55.226 55.300 0.361 0.000 1.125 217 M CB 0.481 33.260 32.600 0.298 0.000 1.527 217 M HN 0.718 nan 8.290 nan 0.000 0.447 218 G N 4.051 113.127 108.800 0.460 0.000 2.630 218 G HA2 0.034 3.994 3.960 -0.001 0.000 0.236 218 G HA3 0.034 3.994 3.960 -0.001 0.000 0.236 218 G C 0.770 175.822 174.900 0.255 0.000 1.248 218 G CA -0.570 44.707 45.100 0.296 0.000 0.844 218 G HN 0.998 nan 8.290 nan 0.000 0.588 219 R N 0.366 120.902 120.500 0.059 0.000 2.200 219 R HA -0.050 4.289 4.340 -0.001 0.000 0.234 219 R C 2.086 178.428 176.300 0.070 0.000 1.127 219 R CA 1.366 57.448 56.100 -0.030 0.000 0.989 219 R CB -0.568 29.681 30.300 -0.085 0.000 0.869 219 R HN 0.505 nan 8.270 nan 0.000 0.459 220 G N 0.479 109.311 108.800 0.053 0.000 2.471 220 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.219 220 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.219 220 G C 0.040 174.958 174.900 0.029 0.000 1.125 220 G CA 0.101 45.203 45.100 0.003 0.000 0.775 220 G HN 0.289 nan 8.290 nan 0.000 0.548 221 Y N 0.332 120.769 120.300 0.228 0.000 2.301 221 Y HA 0.473 5.022 4.550 -0.001 0.000 0.328 221 Y C 0.668 176.759 175.900 0.318 0.000 1.242 221 Y CA -0.523 57.722 58.100 0.243 0.000 1.323 221 Y CB 1.224 39.824 38.460 0.232 0.000 1.266 221 Y HN 0.117 nan 8.280 nan 0.000 0.527 222 A N 2.938 125.987 122.820 0.381 0.000 2.292 222 A HA 0.461 4.780 4.320 -0.001 0.000 0.319 222 A C -1.831 175.729 177.584 -0.040 0.000 1.206 222 A CA -0.447 51.673 52.037 0.138 0.000 0.835 222 A CB 0.147 19.062 19.000 -0.143 0.000 1.164 222 A HN 0.803 nan 8.150 nan 0.000 0.505 223 W N 4.522 125.523 121.300 -0.498 0.000 2.587 223 W HA 0.629 5.288 4.660 -0.001 0.000 0.324 223 W C -2.031 174.134 176.519 -0.590 0.000 1.008 223 W CA -0.665 56.195 57.345 -0.808 0.000 1.265 223 W CB 0.867 29.533 29.460 -1.324 0.000 1.328 223 W HN 0.574 nan 8.180 nan 0.000 0.432 224 L N 5.192 125.840 121.223 -0.958 0.000 2.323 224 L HA 0.501 4.841 4.340 -0.001 0.000 0.265 224 L C -0.627 175.717 176.870 -0.875 0.000 1.012 224 L CA -1.081 53.259 54.840 -0.833 0.000 0.820 224 L CB 2.069 43.795 42.059 -0.556 0.000 1.334 224 L HN 0.344 nan 8.230 nan 0.000 0.427 225 D N -0.571 119.439 120.400 -0.650 0.000 2.502 225 D HA 0.225 4.864 4.640 -0.001 0.000 0.249 225 D C 0.254 176.399 176.300 -0.258 0.000 1.092 225 D CA -0.442 53.297 54.000 -0.435 0.000 0.839 225 D CB 1.927 42.485 40.800 -0.403 0.000 1.264 225 D HN 0.541 nan 8.370 nan 0.000 0.511 226 T N 0.469 114.917 114.554 -0.176 0.000 3.312 226 T HA 0.294 4.643 4.350 -0.001 0.000 0.251 226 T C 1.573 176.227 174.700 -0.077 0.000 1.012 226 T CA -0.108 61.920 62.100 -0.119 0.000 0.925 226 T CB 0.034 68.848 68.868 -0.091 0.000 1.049 226 T HN 0.392 nan 8.240 nan 0.000 0.583 227 G N 1.829 110.577 108.800 -0.087 0.000 2.534 227 G HA2 0.161 4.121 3.960 -0.001 0.000 0.217 227 G HA3 0.161 4.121 3.960 -0.001 0.000 0.217 227 G C 0.748 175.582 174.900 -0.111 0.000 1.128 227 G CA 0.749 45.804 45.100 -0.075 0.000 0.784 227 G HN 0.739 nan 8.290 nan 0.000 0.542 228 T N -4.719 109.763 114.554 -0.120 0.000 2.926 228 T HA 0.429 4.778 4.350 -0.001 0.000 0.289 228 T C 0.921 175.550 174.700 -0.117 0.000 1.054 228 T CA -0.713 61.283 62.100 -0.174 0.000 1.015 228 T CB 1.624 70.415 68.868 -0.128 0.000 1.167 228 T HN 0.040 nan 8.240 nan 0.000 0.526 229 H N 0.746 119.805 119.070 -0.018 0.000 2.319 229 H HA -0.053 4.502 4.556 -0.001 0.000 0.299 229 H C 1.601 176.917 175.328 -0.021 0.000 1.092 229 H CA 1.994 58.034 56.048 -0.013 0.000 1.302 229 H CB -0.248 29.511 29.762 -0.006 0.000 1.373 229 H HN 0.664 nan 8.280 nan 0.000 0.497 230 D N 0.159 120.615 120.400 0.093 0.000 2.117 230 D HA -0.117 4.522 4.640 -0.001 0.000 0.198 230 D C 2.346 178.642 176.300 -0.006 0.000 0.982 230 D CA 1.669 55.690 54.000 0.035 0.000 0.828 230 D CB -0.301 40.508 40.800 0.015 0.000 0.967 230 D HN 0.418 nan 8.370 nan 0.000 0.464 231 S N 0.533 116.211 115.700 -0.037 0.000 2.402 231 S HA -0.116 4.353 4.470 -0.001 0.000 0.229 231 S C 2.020 176.575 174.600 -0.075 0.000 1.021 231 S CA 0.380 58.533 58.200 -0.077 0.000 0.974 231 S CB -0.432 62.699 63.200 -0.116 0.000 0.800 231 S HN 0.151 nan 8.310 nan 0.000 0.484 232 L N 0.942 122.141 121.223 -0.039 0.000 2.046 232 L HA 0.163 4.503 4.340 -0.001 0.000 0.208 232 L C 2.240 179.101 176.870 -0.014 0.000 1.077 232 L CA 1.483 56.306 54.840 -0.028 0.000 0.747 232 L CB -0.999 41.070 42.059 0.017 0.000 0.896 232 L HN 0.405 nan 8.230 nan 0.000 0.432 233 L N -0.368 120.858 121.223 0.006 0.000 2.056 233 L HA -0.160 4.179 4.340 -0.001 0.000 0.207 233 L C 2.385 179.253 176.870 -0.003 0.000 1.078 233 L CA 1.731 56.577 54.840 0.010 0.000 0.749 233 L CB -0.753 41.317 42.059 0.018 0.000 0.901 233 L HN 0.398 nan 8.230 nan 0.000 0.433 234 E N -0.670 119.519 120.200 -0.018 0.000 2.106 234 E HA -0.164 4.185 4.350 -0.001 0.000 0.192 234 E C 2.135 178.724 176.600 -0.017 0.000 0.984 234 E CA 0.963 57.351 56.400 -0.019 0.000 0.806 234 E CB -0.179 29.496 29.700 -0.042 0.000 0.750 234 E HN 0.639 nan 8.360 nan 0.000 0.458 235 A N 1.201 123.983 122.820 -0.063 0.000 1.898 235 A HA -0.090 4.229 4.320 -0.001 0.000 0.216 235 A C 2.415 179.986 177.584 -0.020 0.000 1.181 235 A CA 1.653 53.640 52.037 -0.083 0.000 0.620 235 A CB -1.078 17.821 19.000 -0.169 0.000 0.819 235 A HN 0.356 nan 8.150 nan 0.000 0.442 236 G N -0.654 108.137 108.800 -0.014 0.000 2.446 236 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.217 236 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.217 236 G C 1.597 176.463 174.900 -0.057 0.000 1.168 236 G CA 1.115 46.230 45.100 0.025 0.000 0.771 236 G HN 0.638 nan 8.290 nan 0.000 0.551 237 Q N -0.857 118.917 119.800 -0.044 0.000 2.084 237 Q HA -0.050 4.289 4.340 -0.001 0.000 0.202 237 Q C 2.209 178.147 176.000 -0.103 0.000 0.978 237 Q CA 1.244 56.994 55.803 -0.089 0.000 0.844 237 Q CB -0.298 28.422 28.738 -0.031 0.000 0.898 237 Q HN 0.520 nan 8.270 nan 0.000 0.426 238 F N 1.084 120.935 119.950 -0.166 0.000 2.075 238 F HA -0.240 4.286 4.527 -0.001 0.000 0.297 238 F C 1.847 177.518 175.800 -0.214 0.000 1.113 238 F CA 1.100 59.001 58.000 -0.165 0.000 1.218 238 F CB -0.034 38.883 39.000 -0.139 0.000 0.984 238 F HN -0.004 nan 8.300 nan 0.000 0.472 239 I N 0.819 121.342 120.570 -0.078 0.000 2.208 239 I HA -0.285 3.885 4.170 -0.001 0.000 0.245 239 I C 2.757 178.663 176.117 -0.352 0.000 1.097 239 I CA 1.513 62.715 61.300 -0.164 0.000 1.363 239 I CB -2.209 35.825 38.000 0.057 0.000 1.051 239 I HN 0.250 nan 8.210 nan 0.000 0.413 240 A N 0.256 122.705 122.820 -0.619 0.000 1.908 240 A HA -0.206 4.114 4.320 -0.001 0.000 0.218 240 A C 2.452 179.744 177.584 -0.486 0.000 1.181 240 A CA 2.424 53.867 52.037 -0.990 0.000 0.627 240 A CB -1.070 17.180 19.000 -1.249 0.000 0.818 240 A HN 0.413 nan 8.150 nan 0.000 0.445 241 T N 0.443 114.759 114.554 -0.396 0.000 2.708 241 T HA -0.090 4.259 4.350 -0.001 0.000 0.266 241 T C 1.831 176.352 174.700 -0.298 0.000 1.037 241 T CA 1.529 63.445 62.100 -0.307 0.000 1.146 241 T CB -0.401 68.285 68.868 -0.304 0.000 0.865 241 T HN 0.381 nan 8.240 nan 0.000 0.435 242 L N 0.665 121.654 121.223 -0.390 0.000 2.017 242 L HA -0.114 4.225 4.340 -0.001 0.000 0.208 242 L C 2.771 179.523 176.870 -0.197 0.000 1.073 242 L CA 1.533 56.178 54.840 -0.325 0.000 0.745 242 L CB -0.595 41.188 42.059 -0.459 0.000 0.894 242 L HN 0.329 nan 8.230 nan 0.000 0.432 243 E N -0.047 120.044 120.200 -0.182 0.000 2.077 243 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 243 E C 1.887 178.446 176.600 -0.068 0.000 0.989 243 E CA 1.067 57.410 56.400 -0.095 0.000 0.800 243 E CB -0.141 29.550 29.700 -0.015 0.000 0.746 243 E HN 0.473 nan 8.360 nan 0.000 0.452 244 N N 0.695 119.343 118.700 -0.087 0.000 2.354 244 N HA -0.104 4.636 4.740 -0.001 0.000 0.179 244 N C 1.798 177.278 175.510 -0.050 0.000 1.021 244 N CA 0.687 53.706 53.050 -0.051 0.000 0.887 244 N CB -0.077 38.374 38.487 -0.060 0.000 0.974 244 N HN 0.017 nan 8.380 nan 0.000 0.437 245 R N 1.439 121.894 120.500 -0.075 0.000 2.073 245 R HA 0.075 4.414 4.340 -0.001 0.000 0.229 245 R C 1.804 178.086 176.300 -0.029 0.000 1.120 245 R CA 1.462 57.528 56.100 -0.057 0.000 0.967 245 R CB -0.209 30.043 30.300 -0.079 0.000 0.862 245 R HN 0.262 nan 8.270 nan 0.000 0.436 246 Q N -1.216 118.568 119.800 -0.027 0.000 2.302 246 Q HA 0.190 4.529 4.340 -0.001 0.000 0.202 246 Q C 0.693 176.710 176.000 0.029 0.000 0.936 246 Q CA 0.659 56.467 55.803 0.008 0.000 0.886 246 Q CB 0.512 29.262 28.738 0.020 0.000 0.986 246 Q HN 0.592 nan 8.270 nan 0.000 0.487 247 G N 1.259 110.070 108.800 0.018 0.000 2.198 247 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.260 247 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.260 247 G C -0.219 174.741 174.900 0.100 0.000 1.025 247 G CA 0.233 45.361 45.100 0.045 0.000 0.769 247 G HN 0.194 nan 8.290 nan 0.000 0.507 248 L N -1.078 120.175 121.223 0.051 0.000 2.370 248 L HA 0.633 4.972 4.340 -0.001 0.000 0.266 248 L C 0.235 177.028 176.870 -0.128 0.000 1.002 248 L CA -1.152 53.750 54.840 0.103 0.000 0.818 248 L CB 2.025 44.177 42.059 0.155 0.000 1.325 248 L HN -0.048 nan 8.230 nan 0.000 0.418 249 K N 1.108 121.320 120.400 -0.314 0.000 2.156 249 K HA 0.579 4.898 4.320 -0.001 0.000 0.254 249 K C -1.057 175.535 176.600 -0.015 0.000 0.950 249 K CA -0.835 55.278 56.287 -0.289 0.000 0.849 249 K CB 2.685 34.807 32.500 -0.630 0.000 1.100 249 K HN 0.205 nan 8.250 nan 0.000 0.434 250 V N 1.838 121.789 119.914 0.062 0.000 2.498 250 V HA 0.198 4.317 4.120 -0.001 0.000 0.279 250 V C 0.559 176.715 176.094 0.102 0.000 1.048 250 V CA 0.051 62.462 62.300 0.185 0.000 0.967 250 V CB 0.714 32.680 31.823 0.239 0.000 0.988 250 V HN 1.044 nan 8.190 nan 0.000 0.473 251 A N 3.697 126.584 122.820 0.112 0.000 2.791 251 A HA -0.200 4.119 4.320 -0.001 0.000 0.292 251 A C 0.416 177.980 177.584 -0.032 0.000 1.487 251 A CA 0.470 52.498 52.037 -0.016 0.000 0.760 251 A CB -2.195 16.660 19.000 -0.243 0.000 1.031 251 A HN 0.841 nan 8.150 nan 0.000 0.503 252 C N 0.492 119.804 119.300 0.020 0.000 2.416 252 C HA 0.386 4.845 4.460 -0.001 0.000 0.355 252 C C -0.040 174.847 174.990 -0.172 0.000 1.211 252 C CA -0.407 58.626 59.018 0.025 0.000 1.699 252 C CB -0.036 27.718 27.740 0.024 0.000 2.310 252 C HN 0.600 nan 8.230 nan 0.000 0.539 253 P HA -0.114 nan 4.420 nan 0.000 0.216 253 P C 1.179 178.109 177.300 -0.618 0.000 1.150 253 P CA 1.349 64.056 63.100 -0.655 0.000 0.837 253 P CB 0.271 31.154 31.700 -1.361 0.000 0.786 254 E N -0.116 119.688 120.200 -0.659 0.000 2.085 254 E HA -0.228 4.121 4.350 -0.001 0.000 0.194 254 E C 2.072 178.572 176.600 -0.166 0.000 0.994 254 E CA 1.327 57.496 56.400 -0.384 0.000 0.801 254 E CB -0.710 28.883 29.700 -0.179 0.000 0.743 254 E HN 0.436 nan 8.360 nan 0.000 0.453 255 E N 0.624 120.745 120.200 -0.132 0.000 2.058 255 E HA -0.216 4.133 4.350 -0.001 0.000 0.194 255 E C 2.021 178.588 176.600 -0.055 0.000 0.997 255 E CA 1.271 57.636 56.400 -0.059 0.000 0.801 255 E CB -0.148 29.548 29.700 -0.006 0.000 0.746 255 E HN 0.263 nan 8.360 nan 0.000 0.450 256 I N 0.955 121.454 120.570 -0.119 0.000 2.226 256 I HA -0.245 3.924 4.170 -0.001 0.000 0.245 256 I C 2.604 178.559 176.117 -0.271 0.000 1.100 256 I CA 0.936 62.127 61.300 -0.183 0.000 1.374 256 I CB -0.347 37.554 38.000 -0.165 0.000 1.057 256 I HN 0.230 nan 8.210 nan 0.000 0.413 257 A N 0.232 122.960 122.820 -0.154 0.000 1.902 257 A HA -0.291 4.028 4.320 -0.001 0.000 0.217 257 A C 2.301 179.865 177.584 -0.034 0.000 1.181 257 A CA 1.665 53.679 52.037 -0.038 0.000 0.623 257 A CB -1.008 18.091 19.000 0.166 0.000 0.818 257 A HN 0.499 nan 8.150 nan 0.000 0.443 258 Y N 0.662 120.886 120.300 -0.127 0.000 2.145 258 Y HA -0.160 4.389 4.550 -0.001 0.000 0.286 258 Y C 2.473 178.274 175.900 -0.165 0.000 1.145 258 Y CA 1.879 59.914 58.100 -0.108 0.000 1.148 258 Y CB -0.392 38.006 38.460 -0.103 0.000 0.981 258 Y HN 0.263 nan 8.280 nan 0.000 0.507 259 R N -0.162 120.203 120.500 -0.225 0.000 2.152 259 R HA -0.144 4.195 4.340 -0.001 0.000 0.232 259 R C 1.770 177.827 176.300 -0.405 0.000 1.117 259 R CA 1.528 57.424 56.100 -0.340 0.000 0.981 259 R CB -0.249 29.911 30.300 -0.235 0.000 0.870 259 R HN 0.551 nan 8.270 nan 0.000 0.451 260 Q N 0.468 119.953 119.800 -0.525 0.000 2.360 260 Q HA 0.070 4.409 4.340 -0.001 0.000 0.202 260 Q C -0.132 175.562 176.000 -0.509 0.000 0.915 260 Q CA 0.085 55.467 55.803 -0.702 0.000 0.943 260 Q CB 0.515 28.392 28.738 -1.434 0.000 1.064 260 Q HN 0.210 nan 8.270 nan 0.000 0.511 261 K N -0.736 119.469 120.400 -0.324 0.000 3.129 261 K HA -0.166 4.153 4.320 -0.001 0.000 0.273 261 K C -0.088 176.607 176.600 0.157 0.000 1.123 261 K CA 0.558 56.783 56.287 -0.103 0.000 0.800 261 K CB -1.354 31.098 32.500 -0.080 0.000 1.238 261 K HN 0.327 nan 8.250 nan 0.000 0.492 262 W N 0.662 121.972 121.300 0.015 0.000 2.658 262 W HA 0.238 4.897 4.660 -0.001 0.000 0.263 262 W C 1.292 177.858 176.519 0.079 0.000 1.274 262 W CA 0.407 57.780 57.345 0.046 0.000 1.343 262 W CB -0.153 29.340 29.460 0.055 0.000 1.106 262 W HN 0.271 nan 8.180 nan 0.000 0.615 263 I N -1.030 119.722 120.570 0.303 0.000 2.969 263 I HA 0.485 4.655 4.170 -0.001 0.000 0.307 263 I C -0.444 175.827 176.117 0.257 0.000 1.149 263 I CA -1.191 60.260 61.300 0.251 0.000 1.008 263 I CB 2.140 40.292 38.000 0.254 0.000 1.232 263 I HN -0.284 nan 8.210 nan 0.000 0.435 264 D N 3.504 124.035 120.400 0.218 0.000 2.549 264 D HA 0.548 5.187 4.640 -0.001 0.000 0.270 264 D C 1.089 177.543 176.300 0.257 0.000 1.181 264 D CA -0.284 53.865 54.000 0.249 0.000 1.070 264 D CB 1.121 42.010 40.800 0.148 0.000 1.154 264 D HN 0.679 nan 8.370 nan 0.000 0.602 265 A N -0.142 122.839 122.820 0.267 0.000 1.908 265 A HA -0.008 4.311 4.320 -0.001 0.000 0.218 265 A C 2.151 179.727 177.584 -0.014 0.000 1.181 265 A CA 2.646 54.728 52.037 0.075 0.000 0.627 265 A CB -1.461 17.607 19.000 0.112 0.000 0.818 265 A HN 0.682 nan 8.150 nan 0.000 0.445 266 A N -0.964 121.878 122.820 0.036 0.000 1.930 266 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 266 A C 2.122 179.720 177.584 0.023 0.000 1.175 266 A CA 1.675 53.725 52.037 0.022 0.000 0.627 266 A CB -0.501 18.520 19.000 0.034 0.000 0.815 266 A HN 0.649 nan 8.150 nan 0.000 0.443 267 Q N -1.203 118.626 119.800 0.048 0.000 2.079 267 Q HA -0.091 4.249 4.340 -0.001 0.000 0.200 267 Q C 2.057 178.081 176.000 0.041 0.000 0.974 267 Q CA 1.322 57.164 55.803 0.064 0.000 0.840 267 Q CB -0.268 28.533 28.738 0.106 0.000 0.898 267 Q HN 0.562 nan 8.270 nan 0.000 0.430 268 L N 1.041 122.248 121.223 -0.027 0.000 2.083 268 L HA -0.180 4.160 4.340 -0.001 0.000 0.209 268 L C 2.071 178.891 176.870 -0.082 0.000 1.083 268 L CA 1.904 56.681 54.840 -0.104 0.000 0.752 268 L CB -0.357 41.476 42.059 -0.376 0.000 0.899 268 L HN 0.118 nan 8.230 nan 0.000 0.433 269 E N -0.125 120.026 120.200 -0.082 0.000 2.110 269 E HA -0.264 4.085 4.350 -0.001 0.000 0.193 269 E C 2.282 178.878 176.600 -0.008 0.000 0.988 269 E CA 1.491 57.857 56.400 -0.056 0.000 0.804 269 E CB -0.192 29.479 29.700 -0.048 0.000 0.745 269 E HN 0.449 nan 8.360 nan 0.000 0.458 270 K N -0.291 120.117 120.400 0.012 0.000 2.209 270 K HA -0.082 4.238 4.320 -0.001 0.000 0.204 270 K C 1.963 178.600 176.600 0.060 0.000 1.048 270 K CA 0.979 57.287 56.287 0.035 0.000 0.940 270 K CB -0.045 32.480 32.500 0.041 0.000 0.729 270 K HN 0.198 nan 8.250 nan 0.000 0.451 271 L N -0.120 121.151 121.223 0.079 0.000 2.109 271 L HA -0.090 4.249 4.340 -0.001 0.000 0.207 271 L C 2.495 179.439 176.870 0.124 0.000 1.086 271 L CA 1.022 55.942 54.840 0.133 0.000 0.760 271 L CB -0.444 41.727 42.059 0.187 0.000 0.910 271 L HN 0.193 nan 8.230 nan 0.000 0.437 272 A N 0.153 123.018 122.820 0.075 0.000 1.969 272 A HA -0.126 4.193 4.320 -0.001 0.000 0.218 272 A C 2.558 180.184 177.584 0.070 0.000 1.169 272 A CA 1.471 53.551 52.037 0.071 0.000 0.635 272 A CB -0.579 18.427 19.000 0.010 0.000 0.810 272 A HN 0.385 nan 8.150 nan 0.000 0.445 273 A N 0.805 123.656 122.820 0.053 0.000 1.892 273 A HA -0.131 4.188 4.320 -0.001 0.000 0.218 273 A C 0.457 178.072 177.584 0.052 0.000 1.188 273 A CA 1.944 54.007 52.037 0.044 0.000 0.631 273 A CB -1.650 17.370 19.000 0.034 0.000 0.822 273 A HN 0.539 nan 8.150 nan 0.000 0.447 274 P HA 0.029 nan 4.420 nan 0.000 0.233 274 P C 0.708 178.049 177.300 0.067 0.000 1.167 274 P CA 0.747 63.882 63.100 0.058 0.000 0.770 274 P CB -0.005 31.731 31.700 0.060 0.000 0.837 275 L N -1.312 119.967 121.223 0.093 0.000 2.728 275 L HA 0.337 4.676 4.340 -0.001 0.000 0.238 275 L C 2.250 179.182 176.870 0.104 0.000 1.143 275 L CA 0.046 54.954 54.840 0.113 0.000 0.937 275 L CB -0.339 41.835 42.059 0.193 0.000 1.225 275 L HN -0.177 nan 8.230 nan 0.000 0.507 276 A N 0.314 123.179 122.820 0.075 0.000 2.070 276 A HA -0.157 4.162 4.320 -0.001 0.000 0.220 276 A C 2.072 179.687 177.584 0.052 0.000 1.159 276 A CA 1.291 53.364 52.037 0.059 0.000 0.656 276 A CB -0.228 18.796 19.000 0.040 0.000 0.800 276 A HN 0.341 nan 8.150 nan 0.000 0.453 277 K N -0.027 120.402 120.400 0.048 0.000 2.487 277 K HA -0.004 4.315 4.320 -0.001 0.000 0.192 277 K C -0.145 176.479 176.600 0.040 0.000 1.027 277 K CA 0.515 56.824 56.287 0.037 0.000 1.054 277 K CB -0.125 32.391 32.500 0.027 0.000 0.824 277 K HN 0.842 nan 8.250 nan 0.000 0.510 278 N N -3.048 115.688 118.700 0.059 0.000 2.831 278 N HA 0.163 4.902 4.740 -0.001 0.000 0.276 278 N C 0.881 176.444 175.510 0.089 0.000 1.416 278 N CA -0.619 52.468 53.050 0.063 0.000 0.799 278 N CB 0.378 38.899 38.487 0.057 0.000 1.554 278 N HN -0.174 nan 8.380 nan 0.000 0.541 279 G N -0.930 107.919 108.800 0.081 0.000 2.475 279 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.220 279 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.220 279 G C 0.818 175.795 174.900 0.128 0.000 1.125 279 G CA 0.892 46.043 45.100 0.085 0.000 0.755 279 G HN 0.595 nan 8.290 nan 0.000 0.565 280 Y N 1.375 121.701 120.300 0.043 0.000 2.206 280 Y HA 0.105 4.655 4.550 -0.001 0.000 0.292 280 Y C 2.848 178.828 175.900 0.134 0.000 1.123 280 Y CA 1.518 59.665 58.100 0.078 0.000 1.142 280 Y CB -0.334 38.155 38.460 0.048 0.000 1.006 280 Y HN 0.134 nan 8.280 nan 0.000 0.518 281 G N -0.570 108.401 108.800 0.285 0.000 2.422 281 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.218 281 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.218 281 G C 1.391 176.346 174.900 0.092 0.000 1.146 281 G CA 0.914 46.122 45.100 0.179 0.000 0.769 281 G HN 0.450 nan 8.290 nan 0.000 0.547 282 Q N -1.061 118.794 119.800 0.091 0.000 2.124 282 Q HA -0.141 4.198 4.340 -0.001 0.000 0.202 282 Q C 2.189 178.220 176.000 0.053 0.000 0.977 282 Q CA 1.429 57.267 55.803 0.059 0.000 0.850 282 Q CB -0.312 28.463 28.738 0.063 0.000 0.901 282 Q HN 0.653 nan 8.270 nan 0.000 0.429 283 Y N 0.914 121.168 120.300 -0.076 0.000 2.200 283 Y HA -0.179 4.370 4.550 -0.002 0.000 0.290 283 Y C 1.664 177.478 175.900 -0.143 0.000 1.137 283 Y CA 1.282 59.308 58.100 -0.122 0.000 1.163 283 Y CB -0.111 38.231 38.460 -0.195 0.000 0.988 283 Y HN 0.013 nan 8.280 nan 0.000 0.518 284 L N 0.023 121.146 121.223 -0.167 0.000 2.083 284 L HA -0.240 4.099 4.340 -0.001 0.000 0.209 284 L C 2.415 179.137 176.870 -0.246 0.000 1.083 284 L CA 1.655 56.338 54.840 -0.261 0.000 0.752 284 L CB -0.554 41.441 42.059 -0.108 0.000 0.899 284 L HN 0.173 nan 8.230 nan 0.000 0.433 285 K N -0.020 120.291 120.400 -0.149 0.000 2.057 285 K HA -0.210 4.110 4.320 -0.001 0.000 0.207 285 K C 2.235 178.740 176.600 -0.158 0.000 1.049 285 K CA 1.251 57.460 56.287 -0.131 0.000 0.931 285 K CB -0.163 32.297 32.500 -0.067 0.000 0.714 285 K HN 0.148 nan 8.250 nan 0.000 0.440 286 R N 1.337 121.737 120.500 -0.167 0.000 2.127 286 R HA -0.103 4.236 4.340 -0.001 0.000 0.238 286 R C 2.053 178.227 176.300 -0.209 0.000 1.134 286 R CA 1.034 57.037 56.100 -0.161 0.000 0.975 286 R CB -0.220 29.997 30.300 -0.138 0.000 0.865 286 R HN 0.145 nan 8.270 nan 0.000 0.447 287 L N 0.516 121.546 121.223 -0.322 0.000 2.191 287 L HA -0.178 4.161 4.340 -0.001 0.000 0.212 287 L C 2.117 178.882 176.870 -0.174 0.000 1.103 287 L CA 0.930 55.594 54.840 -0.293 0.000 0.769 287 L CB -0.273 41.549 42.059 -0.394 0.000 0.908 287 L HN 0.319 nan 8.230 nan 0.000 0.438 288 L N -0.700 120.402 121.223 -0.202 0.000 2.291 288 L HA -0.123 4.216 4.340 -0.001 0.000 0.214 288 L C 2.416 179.252 176.870 -0.056 0.000 1.120 288 L CA 1.519 56.275 54.840 -0.139 0.000 0.799 288 L CB -0.495 41.466 42.059 -0.163 0.000 0.925 288 L HN 0.436 nan 8.230 nan 0.000 0.446 289 T N -5.164 109.347 114.554 -0.071 0.000 3.000 289 T HA 0.051 4.400 4.350 -0.001 0.000 0.248 289 T C 0.712 175.380 174.700 -0.053 0.000 1.034 289 T CA -0.303 61.768 62.100 -0.048 0.000 1.060 289 T CB 0.248 69.089 68.868 -0.046 0.000 0.983 289 T HN 0.128 nan 8.240 nan 0.000 0.482 290 E N 1.738 121.894 120.200 -0.074 0.000 2.249 290 E HA 0.314 4.663 4.350 -0.001 0.000 0.280 290 E C -0.977 175.554 176.600 -0.116 0.000 1.016 290 E CA -0.384 55.965 56.400 -0.086 0.000 0.830 290 E CB 0.968 30.612 29.700 -0.093 0.000 1.081 290 E HN 0.079 nan 8.360 nan 0.000 0.395 291 T N 3.449 117.909 114.554 -0.157 0.000 2.737 291 T HA 0.207 4.556 4.350 -0.001 0.000 0.296 291 T C -0.529 173.922 174.700 -0.416 0.000 0.922 291 T CA -0.370 61.565 62.100 -0.275 0.000 1.079 291 T CB 0.491 69.177 68.868 -0.304 0.000 0.892 291 T HN 0.176 nan 8.240 nan 0.000 0.514 292 V N 5.783 125.485 119.914 -0.353 0.000 2.357 292 V HA 0.363 4.482 4.120 -0.001 0.000 0.284 292 V C -0.386 175.523 176.094 -0.307 0.000 1.018 292 V CA -1.021 61.105 62.300 -0.290 0.000 0.841 292 V CB 0.284 32.039 31.823 -0.112 0.000 0.991 292 V HN 0.793 nan 8.190 nan 0.000 0.437 293 Y N 0.000 120.312 120.300 0.019 0.000 2.660 293 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 293 Y CA 0.000 58.113 58.100 0.022 0.000 1.940 293 Y CB 0.000 38.474 38.460 0.024 0.000 1.050 293 Y HN 0.000 nan 8.280 nan 0.000 0.758