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 2dka_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSIEQTLSQY LPSHPKPQGV TFTYGTAGFR MKADKLDYVT FTVGIIASLR DATA SEQUENCE SKYLQGKTVG VMITASHNPP EDNGVKVVDP LGSMLESSWE KYATDLANAS DATA SEQUENCE PSPXXXXXXX XNSLVEVIKN LVSDLKIDLS IPANVVIARD SRESSPALSM DATA SEQUENCE ATIDGFQSVP NTKYQDFGLF TTPELHYVTR TLNDPDFGKP TEDGYYSKLA DATA SEQUENCE KSFQEIYTIX XXXNEKIDIT IDAANGVGAP KIQELLEKYL HKEISFTVVN DATA SEQUENCE GDYKQPNLLN FDCGADYVKT NQKLPKNVKP VNNKLYASFD GDADRLICYY DATA SEQUENCE QNNDNKFKLL DGDKLSTLFA LFLQQLFKQI DPTKISLNIG VVQTAYANGS DATA SEQUENCE STKYVEDVLK IPVRCTPTGV KHLHHEAENF DIGVYFEANG HGTVIFNPEA DATA SEQUENCE EKKIFDYKPN NDNEAKAIKV LQNFSQLINQ TVGDAISDLL AVLIVVHYLK DATA SEQUENCE LSPSDWDNEY TDLPXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXNGRSF XXXXXXXXXX XXXAEAD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.323 176.300 0.039 0.000 1.140 1 M CA 0.000 55.323 55.300 0.038 0.000 0.988 1 M CB 0.000 32.629 32.600 0.048 0.000 1.302 2 S N 0.627 116.349 115.700 0.037 0.000 2.624 2 S HA 0.664 5.133 4.470 -0.002 0.000 0.263 2 S C 1.067 175.694 174.600 0.046 0.000 1.287 2 S CA 0.286 58.508 58.200 0.036 0.000 0.990 2 S CB 0.856 64.075 63.200 0.031 0.000 0.950 2 S HN 2.062 nan 8.310 nan 0.000 0.561 3 I N 1.222 121.817 120.570 0.042 0.000 2.226 3 I HA -0.097 4.071 4.170 -0.002 0.000 0.245 3 I C 2.114 178.268 176.117 0.062 0.000 1.100 3 I CA 1.715 63.044 61.300 0.049 0.000 1.374 3 I CB -0.778 37.243 38.000 0.035 0.000 1.057 3 I HN 0.837 nan 8.210 nan 0.000 0.413 4 E N 0.066 120.298 120.200 0.053 0.000 2.110 4 E HA -0.242 4.106 4.350 -0.002 0.000 0.193 4 E C 2.168 178.808 176.600 0.066 0.000 0.988 4 E CA 1.431 57.866 56.400 0.059 0.000 0.804 4 E CB -0.259 29.468 29.700 0.043 0.000 0.745 4 E HN 0.620 nan 8.360 nan 0.000 0.458 5 Q N -0.122 119.714 119.800 0.059 0.000 1.965 5 Q HA -0.142 4.197 4.340 -0.002 0.000 0.200 5 Q C 2.496 178.547 176.000 0.084 0.000 0.981 5 Q CA 2.055 57.893 55.803 0.058 0.000 0.834 5 Q CB -0.504 28.263 28.738 0.048 0.000 0.900 5 Q HN 0.477 nan 8.270 nan 0.000 0.426 6 T N 0.358 114.974 114.554 0.103 0.000 2.699 6 T HA -0.211 4.137 4.350 -0.002 0.000 0.268 6 T C 1.837 176.676 174.700 0.233 0.000 1.036 6 T CA 1.373 63.569 62.100 0.160 0.000 1.147 6 T CB -0.420 68.534 68.868 0.144 0.000 0.862 6 T HN 0.131 nan 8.240 nan 0.000 0.446 7 L N 2.509 123.849 121.223 0.194 0.000 2.027 7 L HA 0.000 4.339 4.340 -0.002 0.000 0.206 7 L C 2.771 179.787 176.870 0.244 0.000 1.074 7 L CA 2.300 57.291 54.840 0.252 0.000 0.745 7 L CB -1.078 41.092 42.059 0.185 0.000 0.898 7 L HN 0.551 nan 8.230 nan 0.000 0.433 8 S N -1.114 114.671 115.700 0.143 0.000 2.465 8 S HA -0.244 4.225 4.470 -0.002 0.000 0.241 8 S C 2.029 176.650 174.600 0.035 0.000 1.000 8 S CA 1.342 59.593 58.200 0.085 0.000 0.964 8 S CB -1.023 62.206 63.200 0.048 0.000 0.763 8 S HN 0.667 nan 8.310 nan 0.000 0.512 9 Q N 0.194 120.005 119.800 0.018 0.000 2.230 9 Q HA 0.109 4.448 4.340 -0.002 0.000 0.202 9 Q C 1.674 177.448 176.000 -0.376 0.000 0.963 9 Q CA 1.377 57.059 55.803 -0.202 0.000 0.866 9 Q CB -1.084 27.476 28.738 -0.297 0.000 0.931 9 Q HN 0.960 nan 8.270 nan 0.000 0.452 10 Y N -1.292 119.076 120.300 0.113 0.000 2.581 10 Y HA 0.310 4.859 4.550 -0.002 0.000 0.271 10 Y C 2.039 177.920 175.900 -0.031 0.000 1.100 10 Y CA -0.242 57.923 58.100 0.109 0.000 1.281 10 Y CB 0.411 39.067 38.460 0.326 0.000 1.237 10 Y HN 0.166 nan 8.280 nan 0.000 0.514 11 L N 0.841 122.163 121.223 0.165 0.000 2.034 11 L HA -0.244 4.095 4.340 -0.002 0.000 0.217 11 L C -0.643 176.173 176.870 -0.091 0.000 1.077 11 L CA 1.886 56.730 54.840 0.007 0.000 0.769 11 L CB -1.328 40.814 42.059 0.138 0.000 0.890 11 L HN 0.189 nan 8.230 nan 0.000 0.435 12 P HA -0.146 nan 4.420 nan 0.000 0.217 12 P C 1.461 178.647 177.300 -0.189 0.000 1.148 12 P CA 1.405 64.440 63.100 -0.108 0.000 0.828 12 P CB 0.065 31.711 31.700 -0.090 0.000 0.783 13 S N -2.234 113.282 115.700 -0.306 0.000 2.607 13 S HA -0.032 4.436 4.470 -0.002 0.000 0.224 13 S C 0.501 174.618 174.600 -0.805 0.000 0.969 13 S CA 0.584 58.475 58.200 -0.515 0.000 0.927 13 S CB -0.638 62.213 63.200 -0.583 0.000 0.772 13 S HN 0.312 nan 8.310 nan 0.000 0.533 14 H N 1.362 120.289 119.070 -0.239 0.000 2.380 14 H HA 0.287 4.841 4.556 -0.002 0.000 0.231 14 H C -2.873 172.402 175.328 -0.089 0.000 1.415 14 H CA -2.022 53.889 56.048 -0.229 0.000 1.433 14 H CB 0.236 29.652 29.762 -0.576 0.000 1.544 14 H HN 0.250 nan 8.280 nan 0.000 0.503 15 P HA 0.083 nan 4.420 nan 0.000 0.275 15 P C 0.103 177.347 177.300 -0.094 0.000 1.228 15 P CA -0.396 62.664 63.100 -0.067 0.000 0.786 15 P CB 1.872 33.533 31.700 -0.065 0.000 0.927 16 K N 4.086 124.303 120.400 -0.305 0.000 2.227 16 K HA 0.287 4.606 4.320 -0.002 0.000 0.280 16 K C -1.745 174.779 176.600 -0.127 0.000 1.041 16 K CA -1.920 54.119 56.287 -0.414 0.000 0.905 16 K CB 0.185 32.158 32.500 -0.878 0.000 1.068 16 K HN 0.371 nan 8.250 nan 0.000 0.470 17 P HA -0.041 nan 4.420 nan 0.000 0.270 17 P C -0.900 176.401 177.300 0.000 0.000 1.223 17 P CA -0.027 63.093 63.100 0.032 0.000 0.785 17 P CB 0.647 32.408 31.700 0.102 0.000 0.923 18 Q N -0.511 119.280 119.800 -0.014 0.000 2.299 18 Q HA 0.349 4.688 4.340 -0.002 0.000 0.246 18 Q C 1.382 177.357 176.000 -0.041 0.000 0.935 18 Q CA 0.351 56.137 55.803 -0.029 0.000 0.887 18 Q CB 0.489 29.212 28.738 -0.026 0.000 1.223 18 Q HN 0.824 nan 8.270 nan 0.000 0.439 19 G N 0.916 109.686 108.800 -0.051 0.000 2.413 19 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.259 19 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.259 19 G C 0.374 175.201 174.900 -0.122 0.000 1.003 19 G CA 0.519 45.578 45.100 -0.068 0.000 0.629 19 G HN 0.494 nan 8.290 nan 0.000 0.548 20 V N 2.574 122.388 119.914 -0.165 0.000 2.585 20 V HA 0.469 4.588 4.120 -0.002 0.000 0.296 20 V C 1.031 176.763 176.094 -0.603 0.000 1.035 20 V CA 0.750 62.835 62.300 -0.358 0.000 1.084 20 V CB 0.888 32.495 31.823 -0.360 0.000 0.953 20 V HN 0.843 nan 8.190 nan 0.000 0.483 21 T N 2.465 116.648 114.554 -0.619 0.000 2.885 21 T HA 0.800 5.149 4.350 -0.002 0.000 0.285 21 T C -0.914 173.388 174.700 -0.663 0.000 1.019 21 T CA -0.576 61.222 62.100 -0.502 0.000 1.010 21 T CB 1.435 70.200 68.868 -0.172 0.000 1.022 21 T HN 0.208 nan 8.240 nan 0.000 0.466 22 F N 0.220 120.244 119.950 0.123 0.000 2.579 22 F HA 0.746 5.272 4.527 -0.002 0.000 0.324 22 F C 0.578 176.575 175.800 0.327 0.000 1.058 22 F CA -0.929 57.194 58.000 0.205 0.000 0.944 22 F CB 2.657 41.707 39.000 0.083 0.000 1.245 22 F HN 0.736 nan 8.300 nan 0.000 0.477 23 T N 1.072 115.993 114.554 0.612 0.000 3.109 23 T HA 0.276 4.625 4.350 -0.002 0.000 0.311 23 T C -1.956 172.833 174.700 0.148 0.000 1.011 23 T CA -0.417 61.906 62.100 0.371 0.000 1.026 23 T CB 0.315 69.296 68.868 0.187 0.000 1.047 23 T HN 0.549 nan 8.240 nan 0.000 0.448 24 Y N 4.444 124.573 120.300 -0.285 0.000 2.452 24 Y HA 0.565 5.114 4.550 -0.001 0.000 0.348 24 Y C 0.657 176.375 175.900 -0.303 0.000 0.985 24 Y CA 0.201 57.855 58.100 -0.742 0.000 1.214 24 Y CB 0.333 38.267 38.460 -0.876 0.000 1.136 24 Y HN 0.836 nan 8.280 nan 0.000 0.523 25 G N 2.619 111.219 108.800 -0.332 0.000 2.702 25 G HA2 0.128 4.087 3.960 -0.002 0.000 0.254 25 G HA3 0.128 4.087 3.960 -0.002 0.000 0.254 25 G C 0.597 175.412 174.900 -0.141 0.000 1.380 25 G CA -0.202 44.823 45.100 -0.125 0.000 1.042 25 G HN 0.509 nan 8.290 nan 0.000 0.557 26 T N 0.782 115.299 114.554 -0.061 0.000 2.759 26 T HA -0.076 4.273 4.350 -0.002 0.000 0.269 26 T C 2.130 176.780 174.700 -0.083 0.000 1.042 26 T CA 1.764 63.848 62.100 -0.027 0.000 1.140 26 T CB -0.210 68.648 68.868 -0.017 0.000 0.864 26 T HN 0.602 nan 8.240 nan 0.000 0.455 27 A N 0.460 123.191 122.820 -0.149 0.000 2.370 27 A HA 0.611 4.930 4.320 -0.002 0.000 0.238 27 A C 1.413 178.786 177.584 -0.352 0.000 1.289 27 A CA 0.469 52.413 52.037 -0.155 0.000 0.885 27 A CB -0.977 17.987 19.000 -0.061 0.000 0.961 27 A HN 0.682 nan 8.150 nan 0.000 0.499 28 G N -0.383 107.930 108.800 -0.811 0.000 2.552 28 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.265 28 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.265 28 G C -0.208 174.115 174.900 -0.961 0.000 1.234 28 G CA 0.054 44.159 45.100 -1.659 0.000 0.944 28 G HN 0.510 nan 8.290 nan 0.000 0.568 29 F N 1.515 121.219 119.950 -0.409 0.000 2.410 29 F HA 0.708 5.233 4.527 -0.002 0.000 0.348 29 F C 1.284 177.043 175.800 -0.068 0.000 1.106 29 F CA -0.098 57.825 58.000 -0.127 0.000 1.163 29 F CB 1.413 40.390 39.000 -0.038 0.000 1.129 29 F HN 0.377 nan 8.300 nan 0.000 0.516 30 R N 5.336 125.946 120.500 0.183 0.000 2.548 30 R HA 0.767 5.106 4.340 -0.002 0.000 0.280 30 R C -0.684 175.703 176.300 0.144 0.000 1.061 30 R CA -0.826 55.348 56.100 0.123 0.000 0.915 30 R CB 2.525 32.865 30.300 0.067 0.000 1.210 30 R HN 0.861 nan 8.270 nan 0.000 0.442 31 M N -1.298 118.378 119.600 0.127 0.000 3.506 31 M HA 0.346 4.825 4.480 -0.002 0.000 0.338 31 M C -1.593 174.767 176.300 0.100 0.000 1.270 31 M CA -1.284 54.088 55.300 0.120 0.000 0.907 31 M CB 0.723 33.421 32.600 0.163 0.000 2.012 31 M HN 0.053 nan 8.290 nan 0.000 0.541 32 K N 1.298 121.753 120.400 0.091 0.000 2.489 32 K HA 0.261 4.580 4.320 -0.002 0.000 0.278 32 K C 1.099 177.746 176.600 0.079 0.000 1.000 32 K CA 0.871 57.203 56.287 0.075 0.000 1.012 32 K CB 0.845 33.384 32.500 0.064 0.000 0.903 32 K HN 0.776 nan 8.250 nan 0.000 0.485 33 A N 3.277 126.134 122.820 0.063 0.000 1.940 33 A HA -0.217 4.102 4.320 -0.002 0.000 0.219 33 A C 1.284 178.902 177.584 0.056 0.000 1.176 33 A CA 2.045 54.115 52.037 0.055 0.000 0.631 33 A CB -0.464 18.563 19.000 0.045 0.000 0.814 33 A HN 0.811 nan 8.150 nan 0.000 0.446 34 D N -1.232 119.201 120.400 0.056 0.000 2.392 34 D HA -0.053 4.586 4.640 -0.002 0.000 0.228 34 D C 0.940 177.286 176.300 0.076 0.000 1.003 34 D CA 0.685 54.718 54.000 0.055 0.000 0.917 34 D CB 0.044 40.871 40.800 0.044 0.000 0.890 34 D HN 0.228 nan 8.370 nan 0.000 0.532 35 K N -0.200 120.261 120.400 0.103 0.000 2.469 35 K HA 0.294 4.613 4.320 -0.002 0.000 0.204 35 K C 0.968 177.673 176.600 0.176 0.000 1.047 35 K CA -0.098 56.291 56.287 0.169 0.000 1.072 35 K CB 0.839 33.461 32.500 0.203 0.000 0.863 35 K HN 0.263 nan 8.250 nan 0.000 0.530 36 L N 0.244 121.509 121.223 0.070 0.000 2.638 36 L HA 0.061 4.400 4.340 -0.002 0.000 0.232 36 L C 1.905 178.725 176.870 -0.084 0.000 1.099 36 L CA 0.165 54.980 54.840 -0.042 0.000 0.883 36 L CB 0.145 42.194 42.059 -0.018 0.000 1.136 36 L HN 0.147 nan 8.230 nan 0.000 0.492 37 D N 0.687 121.087 120.400 -0.000 0.000 2.106 37 D HA -0.319 4.320 4.640 -0.002 0.000 0.191 37 D C 1.941 178.233 176.300 -0.014 0.000 0.997 37 D CA 1.886 55.897 54.000 0.019 0.000 0.834 37 D CB 0.058 40.922 40.800 0.106 0.000 0.956 37 D HN 0.337 nan 8.370 nan 0.000 0.448 38 Y N 1.337 121.583 120.300 -0.090 0.000 2.145 38 Y HA -0.188 4.361 4.550 -0.002 0.000 0.286 38 Y C 2.333 178.120 175.900 -0.188 0.000 1.145 38 Y CA 1.334 59.380 58.100 -0.090 0.000 1.148 38 Y CB -0.534 37.886 38.460 -0.066 0.000 0.981 38 Y HN -0.137 nan 8.280 nan 0.000 0.507 39 V N -0.769 118.808 119.914 -0.562 0.000 2.255 39 V HA -0.344 3.775 4.120 -0.002 0.000 0.247 39 V C 2.469 178.199 176.094 -0.607 0.000 1.051 39 V CA 2.511 64.272 62.300 -0.897 0.000 1.018 39 V CB -1.302 29.764 31.823 -1.261 0.000 0.641 39 V HN 0.515 nan 8.190 nan 0.000 0.445 40 T N -0.739 113.584 114.554 -0.384 0.000 2.915 40 T HA -0.180 4.169 4.350 -0.002 0.000 0.269 40 T C 1.633 176.153 174.700 -0.300 0.000 1.071 40 T CA 1.545 63.494 62.100 -0.252 0.000 1.132 40 T CB -0.355 68.412 68.868 -0.169 0.000 0.878 40 T HN 0.487 nan 8.240 nan 0.000 0.479 41 F N 2.361 122.006 119.950 -0.509 0.000 2.102 41 F HA -0.118 4.408 4.527 -0.001 0.000 0.298 41 F C 2.577 178.096 175.800 -0.467 0.000 1.105 41 F CA 2.192 59.845 58.000 -0.578 0.000 1.239 41 F CB -1.008 37.574 39.000 -0.697 0.000 0.991 41 F HN 0.278 nan 8.300 nan 0.000 0.474 42 T N -2.125 112.065 114.554 -0.607 0.000 2.915 42 T HA -0.104 4.245 4.350 -0.002 0.000 0.269 42 T C 2.003 176.505 174.700 -0.330 0.000 1.071 42 T CA 1.337 63.103 62.100 -0.556 0.000 1.132 42 T CB -1.218 67.366 68.868 -0.472 0.000 0.878 42 T HN 0.149 nan 8.240 nan 0.000 0.479 43 V N 1.925 121.702 119.914 -0.229 0.000 2.427 43 V HA 0.019 4.138 4.120 -0.002 0.000 0.248 43 V C 3.083 179.128 176.094 -0.082 0.000 1.051 43 V CA 1.683 63.961 62.300 -0.037 0.000 1.048 43 V CB -1.450 30.419 31.823 0.076 0.000 0.666 43 V HN 0.680 nan 8.190 nan 0.000 0.456 44 G N -0.059 108.573 108.800 -0.279 0.000 2.442 44 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.219 44 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.219 44 G C 1.562 176.443 174.900 -0.031 0.000 1.141 44 G CA 1.001 45.931 45.100 -0.283 0.000 0.763 44 G HN 0.501 nan 8.290 nan 0.000 0.554 45 I N -0.073 120.352 120.570 -0.242 0.000 2.202 45 I HA -0.071 4.098 4.170 -0.002 0.000 0.242 45 I C 2.495 178.595 176.117 -0.028 0.000 1.091 45 I CA 0.531 61.729 61.300 -0.171 0.000 1.368 45 I CB -0.133 37.691 38.000 -0.293 0.000 1.058 45 I HN 0.117 nan 8.210 nan 0.000 0.410 46 I N 1.036 121.603 120.570 -0.004 0.000 2.361 46 I HA -0.229 3.940 4.170 -0.002 0.000 0.251 46 I C 2.483 178.686 176.117 0.144 0.000 1.133 46 I CA 1.381 62.743 61.300 0.104 0.000 1.413 46 I CB -0.341 37.732 38.000 0.121 0.000 1.073 46 I HN 0.141 nan 8.210 nan 0.000 0.424 47 A N -1.125 121.766 122.820 0.118 0.000 1.898 47 A HA -0.211 4.107 4.320 -0.002 0.000 0.216 47 A C 2.499 180.100 177.584 0.028 0.000 1.181 47 A CA 1.945 54.039 52.037 0.096 0.000 0.620 47 A CB -1.146 17.987 19.000 0.221 0.000 0.819 47 A HN 0.459 nan 8.150 nan 0.000 0.442 48 S N -0.419 115.310 115.700 0.048 0.000 2.355 48 S HA -0.085 4.384 4.470 -0.002 0.000 0.222 48 S C 1.955 176.573 174.600 0.029 0.000 1.031 48 S CA 1.390 59.586 58.200 -0.007 0.000 0.993 48 S CB -0.495 62.713 63.200 0.014 0.000 0.859 48 S HN 0.483 nan 8.310 nan 0.000 0.453 49 L N 0.859 122.132 121.223 0.083 0.000 2.083 49 L HA -0.076 4.263 4.340 -0.002 0.000 0.209 49 L C 2.860 179.851 176.870 0.202 0.000 1.083 49 L CA 1.479 56.411 54.840 0.153 0.000 0.752 49 L CB -0.521 41.646 42.059 0.180 0.000 0.899 49 L HN 0.279 nan 8.230 nan 0.000 0.433 50 R N 0.191 120.755 120.500 0.107 0.000 2.073 50 R HA -0.163 4.176 4.340 -0.002 0.000 0.234 50 R C 2.553 178.780 176.300 -0.122 0.000 1.134 50 R CA 2.011 57.971 56.100 -0.233 0.000 0.952 50 R CB -0.868 29.215 30.300 -0.362 0.000 0.850 50 R HN 0.216 nan 8.270 nan 0.000 0.433 51 S N -0.065 115.590 115.700 -0.074 0.000 2.359 51 S HA -0.157 4.312 4.470 -0.002 0.000 0.224 51 S C 1.704 176.289 174.600 -0.025 0.000 1.035 51 S CA 1.655 59.812 58.200 -0.071 0.000 1.018 51 S CB -0.155 62.993 63.200 -0.085 0.000 0.876 51 S HN 0.451 nan 8.310 nan 0.000 0.448 52 K N -0.606 119.807 120.400 0.022 0.000 2.026 52 K HA -0.138 4.181 4.320 -0.002 0.000 0.208 52 K C 2.044 178.693 176.600 0.081 0.000 1.048 52 K CA 1.715 58.028 56.287 0.044 0.000 0.929 52 K CB -0.497 32.044 32.500 0.068 0.000 0.713 52 K HN 0.524 nan 8.250 nan 0.000 0.439 53 Y N 1.522 121.826 120.300 0.007 0.000 2.207 53 Y HA -0.149 4.401 4.550 0.000 0.000 0.287 53 Y C 1.311 177.192 175.900 -0.033 0.000 1.156 53 Y CA 1.331 59.452 58.100 0.034 0.000 1.182 53 Y CB -0.016 38.515 38.460 0.118 0.000 0.979 53 Y HN -0.047 nan 8.280 nan 0.000 0.521 54 L N 1.428 122.625 121.223 -0.043 0.000 2.737 54 L HA 0.030 4.369 4.340 -0.002 0.000 0.236 54 L C 0.185 176.986 176.870 -0.114 0.000 1.219 54 L CA 0.177 54.938 54.840 -0.132 0.000 1.021 54 L CB -0.386 41.606 42.059 -0.112 0.000 1.291 54 L HN 0.245 nan 8.230 nan 0.000 0.470 55 Q N -0.172 119.568 119.800 -0.100 0.000 2.494 55 Q HA -0.241 4.098 4.340 -0.002 0.000 0.272 55 Q C 1.130 177.094 176.000 -0.060 0.000 1.145 55 Q CA 0.961 56.718 55.803 -0.077 0.000 0.943 55 Q CB -2.156 26.530 28.738 -0.087 0.000 1.338 55 Q HN 0.812 nan 8.270 nan 0.000 0.492 56 G N -0.967 107.800 108.800 -0.054 0.000 2.175 56 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.244 56 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.244 56 G C 0.164 175.024 174.900 -0.066 0.000 0.982 56 G CA 0.296 45.364 45.100 -0.054 0.000 0.641 56 G HN 0.306 nan 8.290 nan 0.000 0.527 57 K N 1.152 121.507 120.400 -0.076 0.000 2.414 57 K HA 0.339 4.658 4.320 -0.002 0.000 0.272 57 K C 0.531 177.076 176.600 -0.092 0.000 0.993 57 K CA 0.451 56.688 56.287 -0.084 0.000 0.964 57 K CB 0.318 32.761 32.500 -0.094 0.000 0.925 57 K HN 0.134 nan 8.250 nan 0.000 0.487 58 T N 2.084 116.584 114.554 -0.090 0.000 2.834 58 T HA 0.130 4.479 4.350 -0.002 0.000 0.298 58 T C -0.096 174.539 174.700 -0.109 0.000 0.966 58 T CA -0.372 61.671 62.100 -0.095 0.000 1.141 58 T CB 0.460 69.283 68.868 -0.075 0.000 0.905 58 T HN 0.147 nan 8.240 nan 0.000 0.535 59 V N 2.983 122.826 119.914 -0.119 0.000 2.555 59 V HA 0.729 4.848 4.120 -0.002 0.000 0.302 59 V C 0.716 176.755 176.094 -0.092 0.000 1.038 59 V CA -0.769 61.461 62.300 -0.117 0.000 0.887 59 V CB 1.994 33.744 31.823 -0.122 0.000 0.991 59 V HN 1.017 nan 8.190 nan 0.000 0.434 60 G N 2.707 111.459 108.800 -0.081 0.000 2.441 60 G HA2 0.672 4.631 3.960 -0.002 0.000 0.334 60 G HA3 0.672 4.631 3.960 -0.002 0.000 0.334 60 G C -1.314 173.597 174.900 0.018 0.000 1.161 60 G CA -0.547 44.531 45.100 -0.036 0.000 0.935 60 G HN 0.577 nan 8.290 nan 0.000 0.488 61 V N 1.204 121.176 119.914 0.096 0.000 2.686 61 V HA 0.555 4.674 4.120 -0.002 0.000 0.306 61 V C -0.577 175.576 176.094 0.098 0.000 1.065 61 V CA -0.653 61.721 62.300 0.123 0.000 0.894 61 V CB 1.767 33.720 31.823 0.217 0.000 1.004 61 V HN 0.803 nan 8.190 nan 0.000 0.424 62 M N 6.182 125.824 119.600 0.070 0.000 2.243 62 M HA 0.632 5.111 4.480 -0.002 0.000 0.324 62 M C -1.314 175.026 176.300 0.066 0.000 1.031 62 M CA -0.402 54.943 55.300 0.075 0.000 0.949 62 M CB 1.401 34.042 32.600 0.069 0.000 1.615 62 M HN 0.410 nan 8.290 nan 0.000 0.430 63 I N 4.412 125.021 120.570 0.065 0.000 2.297 63 I HA 0.569 4.738 4.170 -0.002 0.000 0.291 63 I C 0.114 176.262 176.117 0.053 0.000 1.033 63 I CA 0.156 61.486 61.300 0.049 0.000 1.253 63 I CB -0.109 37.913 38.000 0.037 0.000 1.396 63 I HN 0.856 nan 8.210 nan 0.000 0.476 64 T N 4.194 118.776 114.554 0.046 0.000 2.672 64 T HA 0.593 4.942 4.350 -0.002 0.000 0.302 64 T C -1.949 172.770 174.700 0.031 0.000 1.863 64 T CA -0.221 61.903 62.100 0.041 0.000 0.979 64 T CB 1.081 69.972 68.868 0.038 0.000 1.905 64 T HN 0.637 nan 8.240 nan 0.000 0.507 65 A N 1.645 124.480 122.820 0.026 0.000 3.277 65 A HA 0.557 4.876 4.320 -0.002 0.000 0.281 65 A C 1.188 178.774 177.584 0.004 0.000 1.179 65 A CA 0.688 52.740 52.037 0.025 0.000 0.879 65 A CB -0.181 18.848 19.000 0.048 0.000 1.374 65 A HN 1.621 nan 8.150 nan 0.000 0.590 66 S N 0.389 116.052 115.700 -0.062 0.000 2.407 66 S HA -0.252 4.217 4.470 -0.002 0.000 0.235 66 S C 1.158 175.641 174.600 -0.196 0.000 1.036 66 S CA 1.918 60.025 58.200 -0.155 0.000 1.013 66 S CB -0.605 62.427 63.200 -0.280 0.000 0.820 66 S HN 0.719 nan 8.310 nan 0.000 0.476 67 H N 0.996 120.077 119.070 0.018 0.000 2.529 67 H HA 0.429 4.984 4.556 -0.002 0.000 0.277 67 H C -0.191 175.158 175.328 0.035 0.000 1.004 67 H CA -0.091 55.971 56.048 0.024 0.000 1.167 67 H CB -0.215 29.552 29.762 0.009 0.000 1.445 67 H HN 0.475 nan 8.280 nan 0.000 0.554 68 N N 1.243 120.015 118.700 0.120 0.000 2.432 68 N HA 0.237 4.975 4.740 -0.002 0.000 0.292 68 N C -2.384 173.178 175.510 0.086 0.000 1.193 68 N CA -1.500 51.609 53.050 0.098 0.000 0.878 68 N CB 1.452 39.989 38.487 0.084 0.000 1.252 68 N HN 0.001 nan 8.380 nan 0.000 0.520 69 P HA 0.225 nan 4.420 nan 0.000 0.274 69 P C -2.083 175.259 177.300 0.070 0.000 1.246 69 P CA -1.131 62.019 63.100 0.083 0.000 0.795 69 P CB 0.547 32.295 31.700 0.080 0.000 1.006 70 P HA -0.212 nan 4.420 nan 0.000 0.217 70 P C 1.428 178.753 177.300 0.042 0.000 1.148 70 P CA 1.684 64.814 63.100 0.051 0.000 0.834 70 P CB -0.157 31.564 31.700 0.035 0.000 0.783 71 E N -0.887 119.337 120.200 0.040 0.000 2.347 71 E HA -0.064 4.285 4.350 -0.002 0.000 0.196 71 E C 0.041 176.669 176.600 0.046 0.000 1.008 71 E CA 0.842 57.264 56.400 0.037 0.000 0.852 71 E CB -0.545 29.175 29.700 0.033 0.000 0.783 71 E HN 0.234 nan 8.360 nan 0.000 0.505 72 D N 0.564 120.996 120.400 0.053 0.000 2.437 72 D HA 0.414 5.052 4.640 -0.002 0.000 0.259 72 D C -0.173 176.162 176.300 0.058 0.000 1.118 72 D CA -0.450 53.586 54.000 0.060 0.000 1.017 72 D CB 0.928 41.767 40.800 0.066 0.000 1.120 72 D HN -0.080 nan 8.370 nan 0.000 0.541 73 N N -1.679 117.058 118.700 0.062 0.000 3.179 73 N HA 0.663 5.402 4.740 -0.002 0.000 0.250 73 N C -1.171 174.376 175.510 0.062 0.000 1.507 73 N CA -0.510 52.574 53.050 0.056 0.000 0.883 73 N CB 1.897 40.413 38.487 0.048 0.000 1.435 73 N HN 0.472 nan 8.380 nan 0.000 0.532 74 G N -0.887 107.947 108.800 0.055 0.000 2.600 74 G HA2 0.599 4.558 3.960 -0.002 0.000 0.293 74 G HA3 0.599 4.558 3.960 -0.002 0.000 0.293 74 G C -1.916 173.019 174.900 0.058 0.000 1.408 74 G CA -0.208 44.931 45.100 0.064 0.000 0.782 74 G HN 0.636 nan 8.290 nan 0.000 0.482 75 V N -0.046 119.911 119.914 0.072 0.000 2.891 75 V HA 0.840 4.959 4.120 -0.002 0.000 0.304 75 V C -1.527 174.603 176.094 0.060 0.000 1.171 75 V CA -0.703 61.645 62.300 0.080 0.000 0.943 75 V CB 1.975 33.861 31.823 0.104 0.000 1.037 75 V HN 1.226 nan 8.190 nan 0.000 0.427 76 K N 4.549 124.994 120.400 0.074 0.000 2.512 76 K HA 0.855 5.174 4.320 -0.002 0.000 0.263 76 K C -1.887 174.811 176.600 0.163 0.000 0.966 76 K CA -0.897 55.452 56.287 0.103 0.000 0.851 76 K CB 2.452 34.959 32.500 0.012 0.000 1.395 76 K HN 0.415 nan 8.250 nan 0.000 0.440 77 V N 1.450 121.507 119.914 0.237 0.000 2.532 77 V HA 0.378 4.497 4.120 -0.002 0.000 0.295 77 V C -0.581 175.522 176.094 0.015 0.000 1.041 77 V CA -0.850 61.513 62.300 0.105 0.000 0.926 77 V CB 1.691 33.558 31.823 0.073 0.000 0.992 77 V HN 0.572 nan 8.190 nan 0.000 0.457 78 V N 3.121 122.989 119.914 -0.077 0.000 2.409 78 V HA 0.386 4.504 4.120 -0.002 0.000 0.291 78 V C -0.218 175.790 176.094 -0.145 0.000 1.020 78 V CA -0.738 61.464 62.300 -0.164 0.000 0.848 78 V CB 1.601 33.198 31.823 -0.376 0.000 0.990 78 V HN 0.826 nan 8.190 nan 0.000 0.430 79 D N 5.567 125.889 120.400 -0.131 0.000 2.360 79 D HA 0.202 4.841 4.640 -0.002 0.000 0.242 79 D C -1.377 174.839 176.300 -0.140 0.000 1.184 79 D CA -1.608 52.305 54.000 -0.145 0.000 0.930 79 D CB 1.384 42.098 40.800 -0.143 0.000 1.161 79 D HN 0.229 nan 8.370 nan 0.000 0.447 80 P HA -0.149 nan 4.420 nan 0.000 0.218 80 P C 1.135 178.350 177.300 -0.141 0.000 1.152 80 P CA 1.226 64.246 63.100 -0.133 0.000 0.857 80 P CB 0.179 31.806 31.700 -0.122 0.000 0.787 81 L N -3.236 117.907 121.223 -0.134 0.000 2.599 81 L HA 0.209 4.548 4.340 -0.002 0.000 0.230 81 L C 1.551 178.325 176.870 -0.160 0.000 1.141 81 L CA 0.703 55.452 54.840 -0.152 0.000 0.877 81 L CB -0.869 41.117 42.059 -0.121 0.000 1.009 81 L HN 0.166 nan 8.230 nan 0.000 0.447 82 G N -0.075 108.650 108.800 -0.124 0.000 2.157 82 G HA2 -0.271 3.687 3.960 -0.002 0.000 0.239 82 G HA3 -0.271 3.687 3.960 -0.002 0.000 0.239 82 G C 0.357 175.303 174.900 0.077 0.000 0.982 82 G CA 0.295 45.365 45.100 -0.050 0.000 0.650 82 G HN 0.450 nan 8.290 nan 0.000 0.527 83 S N 0.044 115.735 115.700 -0.015 0.000 2.693 83 S HA 0.768 5.236 4.470 -0.002 0.000 0.276 83 S C 0.879 175.485 174.600 0.009 0.000 1.192 83 S CA -0.062 58.134 58.200 -0.007 0.000 0.994 83 S CB 1.192 64.348 63.200 -0.074 0.000 1.012 83 S HN 1.294 nan 8.310 nan 0.000 0.550 84 M N 0.639 120.255 119.600 0.027 0.000 2.232 84 M HA 0.394 4.873 4.480 -0.002 0.000 0.321 84 M C -0.136 176.159 176.300 -0.008 0.000 1.101 84 M CA -0.764 54.561 55.300 0.041 0.000 1.181 84 M CB -0.171 32.463 32.600 0.058 0.000 1.432 84 M HN 0.610 nan 8.290 nan 0.000 0.457 85 L N 2.205 123.429 121.223 0.003 0.000 2.578 85 L HA 0.009 4.348 4.340 -0.002 0.000 0.279 85 L C 0.364 177.199 176.870 -0.058 0.000 1.227 85 L CA 0.856 55.658 54.840 -0.062 0.000 0.900 85 L CB -0.004 42.006 42.059 -0.081 0.000 1.144 85 L HN 0.909 nan 8.230 nan 0.000 0.496 86 E N 3.273 123.413 120.200 -0.100 0.000 2.652 86 E HA -0.110 4.239 4.350 -0.002 0.000 0.255 86 E C 0.901 177.498 176.600 -0.005 0.000 0.952 86 E CA 0.602 56.972 56.400 -0.051 0.000 0.947 86 E CB 0.696 30.355 29.700 -0.068 0.000 0.912 86 E HN 0.879 nan 8.360 nan 0.000 0.489 87 S N 3.020 118.715 115.700 -0.008 0.000 2.381 87 S HA -0.307 4.162 4.470 -0.002 0.000 0.230 87 S C 1.875 176.444 174.600 -0.052 0.000 1.052 87 S CA 1.798 59.986 58.200 -0.020 0.000 1.068 87 S CB -0.471 62.717 63.200 -0.020 0.000 0.918 87 S HN 0.798 nan 8.310 nan 0.000 0.448 88 S N -0.248 115.437 115.700 -0.026 0.000 2.440 88 S HA -0.123 4.346 4.470 -0.002 0.000 0.238 88 S C 1.214 175.596 174.600 -0.363 0.000 1.010 88 S CA 0.927 59.051 58.200 -0.126 0.000 0.972 88 S CB -0.618 62.578 63.200 -0.006 0.000 0.774 88 S HN 0.678 nan 8.310 nan 0.000 0.501 89 W N 2.136 123.182 121.300 -0.422 0.000 3.139 89 W HA 0.401 5.058 4.660 -0.004 0.000 0.260 89 W C 2.060 178.290 176.519 -0.481 0.000 1.312 89 W CA -0.672 56.392 57.345 -0.469 0.000 1.606 89 W CB -0.224 29.115 29.460 -0.202 0.000 1.118 89 W HN 0.417 nan 8.180 nan 0.000 0.675 90 E N 0.830 120.864 120.200 -0.277 0.000 2.077 90 E HA -0.248 4.101 4.350 -0.002 0.000 0.193 90 E C 2.059 178.510 176.600 -0.249 0.000 0.989 90 E CA 1.815 58.005 56.400 -0.350 0.000 0.800 90 E CB -0.148 29.492 29.700 -0.100 0.000 0.746 90 E HN 0.367 nan 8.360 nan 0.000 0.452 91 K N 0.228 120.457 120.400 -0.285 0.000 2.148 91 K HA -0.155 4.164 4.320 -0.002 0.000 0.204 91 K C 1.751 178.292 176.600 -0.098 0.000 1.050 91 K CA 1.349 57.523 56.287 -0.190 0.000 0.942 91 K CB -0.387 31.971 32.500 -0.237 0.000 0.724 91 K HN 0.279 nan 8.250 nan 0.000 0.446 92 Y N 1.361 121.540 120.300 -0.201 0.000 2.242 92 Y HA -0.125 4.424 4.550 -0.002 0.000 0.291 92 Y C 2.868 178.693 175.900 -0.126 0.000 1.137 92 Y CA 0.211 58.157 58.100 -0.256 0.000 1.181 92 Y CB -0.125 38.008 38.460 -0.545 0.000 0.989 92 Y HN 0.216 nan 8.280 nan 0.000 0.527 93 A N 0.030 122.873 122.820 0.039 0.000 1.898 93 A HA -0.164 4.155 4.320 -0.002 0.000 0.216 93 A C 2.200 179.980 177.584 0.326 0.000 1.181 93 A CA 2.077 54.184 52.037 0.116 0.000 0.620 93 A CB -1.163 17.768 19.000 -0.115 0.000 0.819 93 A HN 0.350 nan 8.150 nan 0.000 0.442 94 T N 0.393 115.107 114.554 0.266 0.000 2.788 94 T HA -0.130 4.219 4.350 -0.002 0.000 0.268 94 T C 1.466 176.335 174.700 0.281 0.000 1.044 94 T CA 1.549 63.877 62.100 0.379 0.000 1.139 94 T CB -0.401 68.609 68.868 0.236 0.000 0.867 94 T HN 0.461 nan 8.240 nan 0.000 0.454 95 D N 1.143 121.651 120.400 0.181 0.000 2.097 95 D HA -0.010 4.629 4.640 -0.002 0.000 0.195 95 D C 2.194 178.576 176.300 0.136 0.000 0.989 95 D CA 0.794 54.876 54.000 0.138 0.000 0.827 95 D CB -0.406 40.451 40.800 0.096 0.000 0.966 95 D HN 0.310 nan 8.370 nan 0.000 0.456 96 L N 0.756 122.047 121.223 0.113 0.000 2.046 96 L HA -0.163 4.175 4.340 -0.002 0.000 0.208 96 L C 2.563 179.490 176.870 0.096 0.000 1.077 96 L CA 1.122 56.007 54.840 0.074 0.000 0.747 96 L CB -0.434 41.630 42.059 0.009 0.000 0.896 96 L HN -0.019 nan 8.230 nan 0.000 0.432 97 A N -0.002 122.878 122.820 0.100 0.000 1.933 97 A HA -0.182 4.136 4.320 -0.002 0.000 0.218 97 A C 1.813 179.606 177.584 0.348 0.000 1.175 97 A CA 1.703 53.752 52.037 0.020 0.000 0.628 97 A CB -0.445 18.454 19.000 -0.169 0.000 0.814 97 A HN 0.476 nan 8.150 nan 0.000 0.444 98 N N -0.001 118.902 118.700 0.338 0.000 2.322 98 N HA 0.242 4.981 4.740 -0.002 0.000 0.194 98 N C 0.310 175.957 175.510 0.228 0.000 1.126 98 N CA 0.683 53.925 53.050 0.319 0.000 0.845 98 N CB 0.078 38.710 38.487 0.242 0.000 0.976 98 N HN 0.479 nan 8.380 nan 0.000 0.475 99 A N 0.889 123.854 122.820 0.242 0.000 2.302 99 A HA 0.452 4.770 4.320 -0.002 0.000 0.285 99 A C 0.506 178.197 177.584 0.178 0.000 1.105 99 A CA -0.478 51.668 52.037 0.180 0.000 0.816 99 A CB 0.471 19.569 19.000 0.164 0.000 1.067 99 A HN 0.204 nan 8.150 nan 0.000 0.489 100 S N 1.842 117.598 115.700 0.094 0.000 2.499 100 S HA 0.476 4.945 4.470 -0.002 0.000 0.279 100 S C -1.810 172.824 174.600 0.055 0.000 1.219 100 S CA -1.022 57.190 58.200 0.020 0.000 1.062 100 S CB 1.280 64.481 63.200 0.001 0.000 0.978 100 S HN 0.556 nan 8.310 nan 0.000 0.489 101 P HA 0.012 nan 4.420 nan 0.000 0.223 101 P C 0.194 177.528 177.300 0.057 0.000 1.151 101 P CA 0.584 63.742 63.100 0.098 0.000 0.787 101 P CB -0.045 31.702 31.700 0.078 0.000 0.788 102 S N -1.424 114.284 115.700 0.013 0.000 2.547 102 S HA 0.596 5.065 4.470 -0.002 0.000 0.270 102 S C -2.844 171.755 174.600 -0.001 0.000 1.150 102 S CA -1.228 56.978 58.200 0.010 0.000 0.850 102 S CB 0.785 63.986 63.200 0.001 0.000 1.118 102 S HN -0.082 nan 8.310 nan 0.000 0.461 113 S N 1.002 116.728 115.700 0.043 0.000 2.564 113 S HA 0.130 4.599 4.470 -0.002 0.000 0.278 113 S C 1.453 176.097 174.600 0.072 0.000 1.333 113 S CA -0.494 57.739 58.200 0.055 0.000 1.048 113 S CB 1.170 64.396 63.200 0.044 0.000 0.900 113 S HN 0.358 nan 8.310 nan 0.000 0.505 114 L N 5.375 126.664 121.223 0.109 0.000 1.997 114 L HA -0.115 4.224 4.340 -0.002 0.000 0.216 114 L C 2.342 179.261 176.870 0.082 0.000 1.074 114 L CA 1.964 56.880 54.840 0.128 0.000 0.763 114 L CB -0.865 41.321 42.059 0.213 0.000 0.890 114 L HN 0.593 nan 8.230 nan 0.000 0.434 115 V N -0.332 119.631 119.914 0.081 0.000 2.392 115 V HA -0.264 3.854 4.120 -0.002 0.000 0.249 115 V C 2.558 178.671 176.094 0.032 0.000 1.059 115 V CA 2.131 64.465 62.300 0.057 0.000 1.051 115 V CB -0.445 31.414 31.823 0.060 0.000 0.658 115 V HN 0.610 nan 8.190 nan 0.000 0.455 116 E N -0.182 120.036 120.200 0.030 0.000 2.072 116 E HA -0.100 4.248 4.350 -0.002 0.000 0.190 116 E C 2.265 178.864 176.600 -0.002 0.000 0.982 116 E CA 1.441 57.849 56.400 0.013 0.000 0.803 116 E CB -0.573 29.137 29.700 0.016 0.000 0.755 116 E HN 0.559 nan 8.360 nan 0.000 0.453 117 V N 1.803 121.721 119.914 0.006 0.000 2.343 117 V HA -0.242 3.877 4.120 -0.002 0.000 0.247 117 V C 2.407 178.471 176.094 -0.050 0.000 1.051 117 V CA 1.381 63.672 62.300 -0.015 0.000 1.036 117 V CB -0.479 31.351 31.823 0.011 0.000 0.654 117 V HN 0.191 nan 8.190 nan 0.000 0.451 118 I N -0.375 120.175 120.570 -0.032 0.000 2.142 118 I HA -0.264 3.905 4.170 -0.002 0.000 0.240 118 I C 2.578 178.660 176.117 -0.059 0.000 1.078 118 I CA 1.709 62.978 61.300 -0.051 0.000 1.343 118 I CB -0.487 37.500 38.000 -0.022 0.000 1.046 118 I HN 0.255 nan 8.210 nan 0.000 0.405 119 K N 0.709 121.089 120.400 -0.033 0.000 2.074 119 K HA -0.191 4.128 4.320 -0.002 0.000 0.209 119 K C 1.891 178.459 176.600 -0.053 0.000 1.048 119 K CA 1.593 57.862 56.287 -0.031 0.000 0.926 119 K CB -0.325 32.166 32.500 -0.014 0.000 0.713 119 K HN 0.347 nan 8.250 nan 0.000 0.444 120 N N 1.028 119.688 118.700 -0.065 0.000 2.188 120 N HA -0.118 4.621 4.740 -0.002 0.000 0.184 120 N C 1.906 177.327 175.510 -0.148 0.000 1.018 120 N CA 0.975 53.973 53.050 -0.086 0.000 0.858 120 N CB -0.178 38.263 38.487 -0.076 0.000 0.989 120 N HN 0.154 nan 8.380 nan 0.000 0.426 121 L N 0.596 121.699 121.223 -0.200 0.000 2.017 121 L HA -0.113 4.225 4.340 -0.002 0.000 0.208 121 L C 2.263 178.982 176.870 -0.252 0.000 1.073 121 L CA 0.791 55.426 54.840 -0.342 0.000 0.745 121 L CB -0.401 41.415 42.059 -0.405 0.000 0.894 121 L HN -0.048 nan 8.230 nan 0.000 0.432 122 V N -1.116 118.714 119.914 -0.140 0.000 2.332 122 V HA -0.311 3.808 4.120 -0.002 0.000 0.248 122 V C 2.661 178.730 176.094 -0.042 0.000 1.055 122 V CA 2.051 64.314 62.300 -0.062 0.000 1.038 122 V CB -0.347 31.460 31.823 -0.028 0.000 0.651 122 V HN 0.457 nan 8.190 nan 0.000 0.450 123 S N -0.460 115.206 115.700 -0.056 0.000 2.345 123 S HA -0.198 4.271 4.470 -0.002 0.000 0.219 123 S C 1.816 176.391 174.600 -0.041 0.000 1.031 123 S CA 1.596 59.774 58.200 -0.036 0.000 0.984 123 S CB -0.404 62.775 63.200 -0.036 0.000 0.874 123 S HN 0.638 nan 8.310 nan 0.000 0.451 124 D N 1.255 121.605 120.400 -0.083 0.000 2.123 124 D HA -0.049 4.589 4.640 -0.002 0.000 0.196 124 D C 1.680 177.944 176.300 -0.060 0.000 0.992 124 D CA 1.055 55.004 54.000 -0.085 0.000 0.833 124 D CB -0.291 40.422 40.800 -0.144 0.000 0.954 124 D HN 0.407 nan 8.370 nan 0.000 0.455 125 L N -0.080 121.086 121.223 -0.094 0.000 2.591 125 L HA 0.101 4.440 4.340 -0.002 0.000 0.228 125 L C 0.286 177.276 176.870 0.200 0.000 1.133 125 L CA -0.006 54.850 54.840 0.027 0.000 0.880 125 L CB -0.126 41.823 42.059 -0.184 0.000 1.033 125 L HN -0.083 nan 8.230 nan 0.000 0.450 126 K N 1.300 121.757 120.400 0.096 0.000 3.257 126 K HA -0.171 4.147 4.320 -0.002 0.000 0.270 126 K C -0.288 176.393 176.600 0.135 0.000 0.984 126 K CA 0.425 56.769 56.287 0.094 0.000 0.739 126 K CB -1.474 31.075 32.500 0.081 0.000 1.351 126 K HN 0.320 nan 8.250 nan 0.000 0.463 127 I N 1.119 121.772 120.570 0.139 0.000 2.352 127 I HA 0.025 4.194 4.170 -0.002 0.000 0.290 127 I C 0.702 176.870 176.117 0.084 0.000 1.036 127 I CA -0.428 60.971 61.300 0.164 0.000 1.336 127 I CB 0.696 38.797 38.000 0.169 0.000 1.407 127 I HN 0.088 nan 8.210 nan 0.000 0.497 128 D N 7.318 127.758 120.400 0.067 0.000 2.393 128 D HA 0.155 4.793 4.640 -0.002 0.000 0.232 128 D C 0.945 177.266 176.300 0.035 0.000 1.192 128 D CA -0.122 53.900 54.000 0.037 0.000 0.882 128 D CB 0.916 41.727 40.800 0.019 0.000 1.038 128 D HN 0.437 nan 8.370 nan 0.000 0.499 129 L N 2.580 123.822 121.223 0.032 0.000 2.450 129 L HA -0.143 4.196 4.340 -0.002 0.000 0.224 129 L C 2.178 179.061 176.870 0.021 0.000 1.149 129 L CA 0.867 55.724 54.840 0.029 0.000 0.816 129 L CB -0.384 41.691 42.059 0.026 0.000 0.932 129 L HN 0.371 nan 8.230 nan 0.000 0.449 130 S N -0.705 115.004 115.700 0.017 0.000 2.496 130 S HA 0.068 4.536 4.470 -0.002 0.000 0.224 130 S C 0.902 175.506 174.600 0.006 0.000 0.996 130 S CA -0.217 57.989 58.200 0.011 0.000 0.927 130 S CB -0.311 62.894 63.200 0.009 0.000 0.774 130 S HN 0.250 nan 8.310 nan 0.000 0.524 131 I N 3.435 124.008 120.570 0.005 0.000 2.517 131 I HA 0.230 4.399 4.170 -0.002 0.000 0.285 131 I C -2.495 173.619 176.117 -0.005 0.000 1.106 131 I CA -2.313 58.985 61.300 -0.003 0.000 1.402 131 I CB 0.697 38.693 38.000 -0.006 0.000 1.399 131 I HN 0.015 nan 8.210 nan 0.000 0.535 132 P HA 0.038 nan 4.420 nan 0.000 0.267 132 P C -0.623 176.661 177.300 -0.027 0.000 1.209 132 P CA -0.005 63.086 63.100 -0.015 0.000 0.763 132 P CB 0.681 32.370 31.700 -0.018 0.000 0.816 133 A N 4.157 126.959 122.820 -0.031 0.000 2.316 133 A HA 0.445 4.764 4.320 -0.002 0.000 0.284 133 A C -0.044 177.491 177.584 -0.081 0.000 1.115 133 A CA -0.336 51.669 52.037 -0.053 0.000 0.812 133 A CB 0.305 19.273 19.000 -0.053 0.000 1.064 133 A HN 0.495 nan 8.150 nan 0.000 0.489 134 N N 0.616 119.253 118.700 -0.105 0.000 2.461 134 N HA 0.509 5.248 4.740 -0.002 0.000 0.284 134 N C -1.162 174.244 175.510 -0.173 0.000 1.049 134 N CA -0.174 52.803 53.050 -0.120 0.000 0.889 134 N CB 2.067 40.503 38.487 -0.086 0.000 1.365 134 N HN 0.650 nan 8.380 nan 0.000 0.499 135 V N -0.800 118.959 119.914 -0.258 0.000 3.007 135 V HA 0.867 4.986 4.120 -0.002 0.000 0.311 135 V C -0.129 175.814 176.094 -0.251 0.000 1.120 135 V CA -0.916 61.164 62.300 -0.367 0.000 0.980 135 V CB 1.683 32.996 31.823 -0.851 0.000 1.033 135 V HN 0.301 nan 8.190 nan 0.000 0.429 136 V N 1.062 120.918 119.914 -0.098 0.000 2.925 136 V HA 0.854 4.973 4.120 -0.002 0.000 0.311 136 V C -0.729 175.503 176.094 0.230 0.000 1.104 136 V CA -0.618 61.756 62.300 0.124 0.000 0.954 136 V CB 1.681 33.634 31.823 0.217 0.000 1.022 136 V HN 1.243 nan 8.190 nan 0.000 0.427 137 I N 2.092 122.862 120.570 0.332 0.000 2.969 137 I HA 0.977 5.145 4.170 -0.002 0.000 0.307 137 I C -0.356 175.898 176.117 0.227 0.000 1.149 137 I CA -0.513 60.966 61.300 0.297 0.000 1.008 137 I CB 2.180 40.385 38.000 0.342 0.000 1.232 137 I HN 1.294 nan 8.210 nan 0.000 0.435 138 A N 5.303 128.224 122.820 0.168 0.000 2.602 138 A HA 0.917 5.235 4.320 -0.002 0.000 0.290 138 A C -1.537 176.122 177.584 0.125 0.000 1.114 138 A CA -0.746 51.377 52.037 0.143 0.000 0.683 138 A CB 1.905 21.050 19.000 0.243 0.000 1.281 138 A HN 0.822 nan 8.150 nan 0.000 0.416 139 R N -0.066 120.508 120.500 0.125 0.000 2.734 139 R HA 0.662 5.001 4.340 -0.002 0.000 0.271 139 R C -1.395 174.971 176.300 0.110 0.000 1.021 139 R CA -0.523 55.637 56.100 0.100 0.000 0.893 139 R CB 1.155 31.499 30.300 0.074 0.000 1.244 139 R HN 0.714 nan 8.270 nan 0.000 0.464 140 D N 0.399 120.853 120.400 0.090 0.000 2.507 140 D HA 0.070 4.709 4.640 -0.002 0.000 0.280 140 D C 0.641 177.002 176.300 0.101 0.000 1.219 140 D CA -0.330 53.723 54.000 0.088 0.000 1.085 140 D CB 0.454 41.297 40.800 0.072 0.000 1.134 140 D HN 0.570 nan 8.370 nan 0.000 0.583 141 S N -2.187 113.583 115.700 0.118 0.000 2.631 141 S HA 0.088 4.557 4.470 -0.002 0.000 0.217 141 S C 0.716 175.394 174.600 0.131 0.000 0.958 141 S CA -0.534 57.766 58.200 0.166 0.000 0.920 141 S CB -0.481 62.869 63.200 0.251 0.000 0.776 141 S HN 0.342 nan 8.310 nan 0.000 0.517 142 R N 1.937 122.495 120.500 0.097 0.000 2.698 142 R HA 0.091 4.430 4.340 -0.002 0.000 0.266 142 R C 1.585 177.924 176.300 0.065 0.000 1.026 142 R CA 0.019 56.164 56.100 0.075 0.000 1.102 142 R CB 0.318 30.656 30.300 0.063 0.000 0.978 142 R HN 0.248 nan 8.270 nan 0.000 0.436 143 E N 1.575 121.805 120.200 0.050 0.000 2.130 143 E HA -0.217 4.131 4.350 -0.002 0.000 0.196 143 E C 1.199 177.823 176.600 0.039 0.000 0.998 143 E CA 2.286 58.710 56.400 0.039 0.000 0.806 143 E CB 0.098 29.813 29.700 0.025 0.000 0.738 143 E HN 0.676 nan 8.360 nan 0.000 0.459 144 S N -0.828 114.895 115.700 0.039 0.000 2.527 144 S HA 0.067 4.536 4.470 -0.002 0.000 0.222 144 S C 2.086 176.707 174.600 0.036 0.000 0.985 144 S CA 0.615 58.836 58.200 0.035 0.000 0.921 144 S CB 0.155 63.376 63.200 0.035 0.000 0.772 144 S HN 0.054 nan 8.310 nan 0.000 0.529 145 S N 3.610 119.337 115.700 0.044 0.000 2.359 145 S HA -0.011 4.458 4.470 -0.002 0.000 0.224 145 S C -0.689 173.933 174.600 0.036 0.000 1.035 145 S CA 1.625 59.851 58.200 0.043 0.000 1.018 145 S CB -1.365 61.871 63.200 0.059 0.000 0.876 145 S HN 0.485 nan 8.310 nan 0.000 0.448 146 P HA -0.047 nan 4.420 nan 0.000 0.215 146 P C 1.438 178.754 177.300 0.025 0.000 1.157 146 P CA 1.499 64.622 63.100 0.037 0.000 0.868 146 P CB -0.097 31.629 31.700 0.043 0.000 0.788 147 A N -0.911 121.924 122.820 0.026 0.000 1.929 147 A HA -0.109 4.210 4.320 -0.002 0.000 0.216 147 A C 2.184 179.777 177.584 0.014 0.000 1.176 147 A CA 1.219 53.272 52.037 0.026 0.000 0.628 147 A CB -1.571 17.447 19.000 0.031 0.000 0.816 147 A HN 0.101 nan 8.150 nan 0.000 0.444 148 L N -0.717 120.508 121.223 0.003 0.000 2.141 148 L HA -0.115 4.223 4.340 -0.002 0.000 0.209 148 L C 2.874 179.706 176.870 -0.064 0.000 1.094 148 L CA 1.293 56.118 54.840 -0.025 0.000 0.763 148 L CB -0.337 41.714 42.059 -0.014 0.000 0.908 148 L HN 0.510 nan 8.230 nan 0.000 0.437 149 S N 0.006 115.679 115.700 -0.044 0.000 2.355 149 S HA -0.180 4.288 4.470 -0.002 0.000 0.222 149 S C 2.083 176.609 174.600 -0.123 0.000 1.031 149 S CA 1.185 59.341 58.200 -0.073 0.000 0.993 149 S CB -0.067 63.123 63.200 -0.017 0.000 0.859 149 S HN 0.276 nan 8.310 nan 0.000 0.453 150 M N 0.921 120.483 119.600 -0.064 0.000 2.159 150 M HA -0.084 4.394 4.480 -0.002 0.000 0.263 150 M C 2.453 178.702 176.300 -0.085 0.000 1.063 150 M CA 1.526 56.792 55.300 -0.057 0.000 1.110 150 M CB -0.579 32.029 32.600 0.014 0.000 1.374 150 M HN 0.517 nan 8.290 nan 0.000 0.411 151 A N -0.153 122.625 122.820 -0.071 0.000 1.930 151 A HA -0.120 4.199 4.320 -0.002 0.000 0.217 151 A C 2.162 179.565 177.584 -0.301 0.000 1.175 151 A CA 2.030 53.980 52.037 -0.146 0.000 0.627 151 A CB -0.990 17.925 19.000 -0.143 0.000 0.815 151 A HN 0.453 nan 8.150 nan 0.000 0.443 152 T N 0.300 114.635 114.554 -0.364 0.000 2.777 152 T HA -0.051 4.298 4.350 -0.002 0.000 0.266 152 T C 1.765 175.883 174.700 -0.970 0.000 1.040 152 T CA 1.406 63.146 62.100 -0.600 0.000 1.141 152 T CB -0.372 68.164 68.868 -0.554 0.000 0.868 152 T HN 0.421 nan 8.240 nan 0.000 0.444 153 I N 1.338 121.419 120.570 -0.816 0.000 2.361 153 I HA -0.166 4.003 4.170 -0.002 0.000 0.251 153 I C 2.190 177.933 176.117 -0.622 0.000 1.133 153 I CA 1.055 61.848 61.300 -0.845 0.000 1.413 153 I CB -0.335 37.312 38.000 -0.587 0.000 1.073 153 I HN 0.120 nan 8.210 nan 0.000 0.424 154 D N 0.899 121.033 120.400 -0.443 0.000 2.144 154 D HA -0.126 4.512 4.640 -0.002 0.000 0.199 154 D C 2.198 178.186 176.300 -0.519 0.000 0.984 154 D CA 1.477 55.179 54.000 -0.497 0.000 0.834 154 D CB -0.421 40.431 40.800 0.087 0.000 0.955 154 D HN 0.387 nan 8.370 nan 0.000 0.465 155 G N -0.193 108.297 108.800 -0.517 0.000 2.402 155 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.216 155 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.216 155 G C 1.643 176.301 174.900 -0.404 0.000 1.162 155 G CA 0.103 44.729 45.100 -0.790 0.000 0.777 155 G HN 0.272 nan 8.290 nan 0.000 0.539 156 F N 0.770 120.483 119.950 -0.395 0.000 2.065 156 F HA -0.190 4.336 4.527 -0.001 0.000 0.298 156 F C 3.115 178.772 175.800 -0.239 0.000 1.112 156 F CA 1.263 59.093 58.000 -0.284 0.000 1.212 156 F CB -0.120 38.693 39.000 -0.313 0.000 0.975 156 F HN 0.172 nan 8.300 nan 0.000 0.476 157 Q N -0.463 119.264 119.800 -0.123 0.000 2.488 157 Q HA -0.079 4.260 4.340 -0.002 0.000 0.211 157 Q C 1.794 177.762 176.000 -0.052 0.000 0.967 157 Q CA 0.640 56.378 55.803 -0.109 0.000 0.926 157 Q CB -0.058 28.557 28.738 -0.205 0.000 0.992 157 Q HN 0.233 nan 8.270 nan 0.000 0.506 158 S N -0.138 115.492 115.700 -0.117 0.000 2.562 158 S HA 0.047 4.516 4.470 -0.002 0.000 0.221 158 S C 0.386 175.014 174.600 0.047 0.000 0.975 158 S CA 0.054 58.289 58.200 0.059 0.000 0.918 158 S CB 0.453 63.662 63.200 0.016 0.000 0.772 158 S HN 0.018 nan 8.310 nan 0.000 0.531 159 V N 3.486 123.409 119.914 0.016 0.000 2.384 159 V HA 0.340 4.459 4.120 -0.002 0.000 0.287 159 V C -2.556 173.565 176.094 0.045 0.000 1.020 159 V CA -2.463 59.852 62.300 0.025 0.000 0.850 159 V CB 1.245 33.072 31.823 0.008 0.000 0.987 159 V HN 0.010 nan 8.190 nan 0.000 0.436 160 P HA 0.046 nan 4.420 nan 0.000 0.265 160 P C 0.036 177.359 177.300 0.038 0.000 1.187 160 P CA 0.330 63.460 63.100 0.050 0.000 0.766 160 P CB -0.011 31.715 31.700 0.044 0.000 0.820 161 N N -1.021 117.703 118.700 0.039 0.000 2.681 161 N HA -0.126 4.613 4.740 -0.002 0.000 0.259 161 N C -1.010 174.511 175.510 0.018 0.000 1.066 161 N CA 0.421 53.487 53.050 0.027 0.000 0.717 161 N CB -1.518 36.980 38.487 0.018 0.000 0.885 161 N HN 0.358 nan 8.380 nan 0.000 0.547 162 T N 0.836 115.407 114.554 0.029 0.000 2.841 162 T HA 0.345 4.694 4.350 -0.002 0.000 0.285 162 T C -0.171 174.549 174.700 0.034 0.000 0.991 162 T CA -0.667 61.441 62.100 0.012 0.000 0.966 162 T CB 2.105 70.984 68.868 0.017 0.000 0.962 162 T HN 0.212 nan 8.240 nan 0.000 0.438 163 K N 3.409 123.800 120.400 -0.015 0.000 2.235 163 K HA 0.536 4.855 4.320 -0.002 0.000 0.266 163 K C -1.223 175.348 176.600 -0.047 0.000 0.980 163 K CA -0.755 55.515 56.287 -0.027 0.000 0.849 163 K CB 0.836 33.299 32.500 -0.063 0.000 1.098 163 K HN 0.714 nan 8.250 nan 0.000 0.445 164 Y N 0.918 121.134 120.300 -0.139 0.000 2.562 164 Y HA 0.587 5.135 4.550 -0.002 0.000 0.343 164 Y C -1.161 174.679 175.900 -0.100 0.000 1.025 164 Y CA -1.131 56.854 58.100 -0.192 0.000 1.082 164 Y CB 1.627 39.996 38.460 -0.153 0.000 1.264 164 Y HN 0.505 nan 8.280 nan 0.000 0.478 165 Q N 1.753 121.532 119.800 -0.035 0.000 2.372 165 Q HA 0.374 4.713 4.340 -0.002 0.000 0.273 165 Q C -2.344 173.671 176.000 0.024 0.000 1.078 165 Q CA -0.555 55.152 55.803 -0.159 0.000 0.806 165 Q CB 2.069 30.727 28.738 -0.134 0.000 1.332 165 Q HN 0.783 nan 8.270 nan 0.000 0.435 166 D N 3.101 123.418 120.400 -0.138 0.000 2.471 166 D HA 0.259 4.898 4.640 -0.002 0.000 0.245 166 D C -0.662 175.447 176.300 -0.320 0.000 1.116 166 D CA -0.348 53.634 54.000 -0.030 0.000 0.853 166 D CB 0.425 41.293 40.800 0.113 0.000 1.123 166 D HN 0.580 nan 8.370 nan 0.000 0.540 167 F N 2.299 122.109 119.950 -0.233 0.000 2.797 167 F HA 0.285 4.811 4.527 -0.002 0.000 0.302 167 F C 2.022 177.520 175.800 -0.505 0.000 1.130 167 F CA 0.569 58.239 58.000 -0.551 0.000 1.387 167 F CB 0.022 38.317 39.000 -1.174 0.000 1.107 167 F HN 0.631 nan 8.300 nan 0.000 0.577 168 G N 1.018 109.746 108.800 -0.119 0.000 2.582 168 G HA2 -0.366 3.593 3.960 -0.002 0.000 0.288 168 G HA3 -0.366 3.593 3.960 -0.002 0.000 0.288 168 G C -0.365 174.542 174.900 0.011 0.000 1.247 168 G CA -0.228 44.849 45.100 -0.039 0.000 0.972 168 G HN 0.172 nan 8.290 nan 0.000 0.557 169 L N 1.150 122.412 121.223 0.065 0.000 2.562 169 L HA 0.652 4.991 4.340 -0.002 0.000 0.271 169 L C -0.131 176.893 176.870 0.256 0.000 1.167 169 L CA 0.834 55.749 54.840 0.125 0.000 0.917 169 L CB -0.703 41.415 42.059 0.098 0.000 1.187 169 L HN 0.482 nan 8.230 nan 0.000 0.482 170 F N 2.065 122.019 119.950 0.005 0.000 2.631 170 F HA 0.371 4.897 4.527 -0.002 0.000 0.308 170 F C 0.260 176.021 175.800 -0.064 0.000 1.097 170 F CA -1.011 56.964 58.000 -0.042 0.000 0.952 170 F CB 1.994 40.976 39.000 -0.029 0.000 1.307 170 F HN 0.521 nan 8.300 nan 0.000 0.450 171 T N -1.308 113.162 114.554 -0.141 0.000 2.849 171 T HA 0.168 4.517 4.350 -0.002 0.000 0.284 171 T C 0.857 175.474 174.700 -0.138 0.000 1.004 171 T CA -0.334 61.680 62.100 -0.143 0.000 1.021 171 T CB 1.561 70.289 68.868 -0.233 0.000 1.013 171 T HN 0.602 nan 8.240 nan 0.000 0.527 172 T N 2.393 116.911 114.554 -0.059 0.000 2.746 172 T HA -0.007 4.342 4.350 -0.002 0.000 0.267 172 T C -0.872 173.845 174.700 0.028 0.000 1.039 172 T CA 1.489 63.607 62.100 0.030 0.000 1.142 172 T CB -1.326 67.569 68.868 0.044 0.000 0.866 172 T HN 0.568 nan 8.240 nan 0.000 0.444 173 P HA -0.028 nan 4.420 nan 0.000 0.217 173 P C 1.380 178.508 177.300 -0.286 0.000 1.150 173 P CA 0.990 64.001 63.100 -0.149 0.000 0.832 173 P CB -0.015 31.595 31.700 -0.150 0.000 0.787 174 E N -0.685 119.106 120.200 -0.681 0.000 2.110 174 E HA -0.150 4.199 4.350 -0.002 0.000 0.193 174 E C 1.866 178.108 176.600 -0.596 0.000 0.988 174 E CA 0.629 56.324 56.400 -1.176 0.000 0.804 174 E CB -0.621 27.790 29.700 -2.149 0.000 0.745 174 E HN 0.147 nan 8.360 nan 0.000 0.458 175 L N 1.052 122.146 121.223 -0.215 0.000 2.056 175 L HA -0.185 4.154 4.340 -0.002 0.000 0.207 175 L C 2.087 178.931 176.870 -0.042 0.000 1.078 175 L CA 1.927 56.796 54.840 0.049 0.000 0.749 175 L CB -0.730 41.399 42.059 0.115 0.000 0.901 175 L HN 0.313 nan 8.230 nan 0.000 0.433 176 H N -1.791 117.233 119.070 -0.076 0.000 2.387 176 H HA -0.233 4.322 4.556 -0.002 0.000 0.299 176 H C 2.063 177.355 175.328 -0.059 0.000 1.090 176 H CA 2.050 58.062 56.048 -0.061 0.000 1.332 176 H CB -0.110 29.627 29.762 -0.042 0.000 1.386 176 H HN 0.441 nan 8.280 nan 0.000 0.516 177 Y N 2.053 122.335 120.300 -0.031 0.000 2.163 177 Y HA -0.231 4.318 4.550 -0.001 0.000 0.288 177 Y C 2.630 178.505 175.900 -0.041 0.000 1.136 177 Y CA 1.692 59.794 58.100 0.004 0.000 1.147 177 Y CB -0.385 38.068 38.460 -0.013 0.000 0.987 177 Y HN 0.006 nan 8.280 nan 0.000 0.509 178 V N -2.908 116.938 119.914 -0.113 0.000 2.515 178 V HA -0.177 3.941 4.120 -0.002 0.000 0.250 178 V C 1.945 177.904 176.094 -0.224 0.000 1.058 178 V CA 2.237 64.386 62.300 -0.251 0.000 1.064 178 V CB -1.473 30.054 31.823 -0.494 0.000 0.675 178 V HN 0.454 nan 8.190 nan 0.000 0.461 179 T N 0.439 114.884 114.554 -0.183 0.000 2.708 179 T HA -0.176 4.173 4.350 -0.002 0.000 0.266 179 T C 2.002 176.596 174.700 -0.177 0.000 1.037 179 T CA 2.258 64.265 62.100 -0.155 0.000 1.146 179 T CB -0.330 68.439 68.868 -0.164 0.000 0.865 179 T HN 0.574 nan 8.240 nan 0.000 0.435 180 R N 0.769 121.137 120.500 -0.220 0.000 2.073 180 R HA -0.122 4.217 4.340 -0.002 0.000 0.234 180 R C 2.652 178.806 176.300 -0.243 0.000 1.134 180 R CA 1.982 57.923 56.100 -0.265 0.000 0.952 180 R CB -0.556 29.506 30.300 -0.396 0.000 0.850 180 R HN 0.539 nan 8.270 nan 0.000 0.433 181 T N -0.987 113.390 114.554 -0.295 0.000 2.962 181 T HA -0.056 4.293 4.350 -0.002 0.000 0.270 181 T C 1.926 176.549 174.700 -0.128 0.000 1.088 181 T CA 0.849 62.817 62.100 -0.219 0.000 1.127 181 T CB -0.201 68.430 68.868 -0.395 0.000 0.883 181 T HN 0.207 nan 8.240 nan 0.000 0.493 182 L N 0.709 121.859 121.223 -0.121 0.000 2.376 182 L HA 0.092 4.431 4.340 -0.002 0.000 0.219 182 L C 2.320 179.152 176.870 -0.064 0.000 1.133 182 L CA 0.740 55.543 54.840 -0.061 0.000 0.816 182 L CB -0.326 41.711 42.059 -0.036 0.000 0.933 182 L HN 0.306 nan 8.230 nan 0.000 0.449 183 N N -1.364 117.283 118.700 -0.089 0.000 2.348 183 N HA -0.010 4.728 4.740 -0.002 0.000 0.183 183 N C -0.080 175.386 175.510 -0.074 0.000 1.094 183 N CA 0.413 53.414 53.050 -0.083 0.000 0.885 183 N CB 0.645 39.072 38.487 -0.101 0.000 1.065 183 N HN 0.100 nan 8.380 nan 0.000 0.472 184 D N 0.369 120.723 120.400 -0.077 0.000 2.405 184 D HA 0.296 4.935 4.640 -0.002 0.000 0.264 184 D C -2.092 174.203 176.300 -0.008 0.000 1.240 184 D CA -1.972 52.000 54.000 -0.047 0.000 0.893 184 D CB 1.519 42.277 40.800 -0.069 0.000 1.198 184 D HN -0.145 nan 8.370 nan 0.000 0.514 185 P HA -0.109 nan 4.420 nan 0.000 0.217 185 P C 0.727 178.036 177.300 0.016 0.000 1.148 185 P CA 0.848 63.949 63.100 0.001 0.000 0.828 185 P CB 0.357 32.054 31.700 -0.004 0.000 0.783 186 D N -1.953 118.459 120.400 0.019 0.000 2.264 186 D HA -0.125 4.513 4.640 -0.002 0.000 0.208 186 D C 1.476 177.795 176.300 0.033 0.000 0.966 186 D CA 0.769 54.774 54.000 0.009 0.000 0.864 186 D CB -0.596 40.201 40.800 -0.004 0.000 0.933 186 D HN 0.199 nan 8.370 nan 0.000 0.499 187 F N 0.657 120.557 119.950 -0.085 0.000 2.456 187 F HA 0.215 4.741 4.527 -0.002 0.000 0.298 187 F C 1.140 176.919 175.800 -0.036 0.000 1.104 187 F CA 0.958 58.911 58.000 -0.079 0.000 1.435 187 F CB 0.486 39.421 39.000 -0.109 0.000 1.078 187 F HN -0.048 nan 8.300 nan 0.000 0.546 188 G N 0.292 109.093 108.800 0.002 0.000 2.352 188 G HA2 0.084 4.042 3.960 -0.002 0.000 0.302 188 G HA3 0.084 4.042 3.960 -0.002 0.000 0.302 188 G C -1.604 173.341 174.900 0.076 0.000 1.370 188 G CA -1.082 44.038 45.100 0.032 0.000 0.918 188 G HN 0.141 nan 8.290 nan 0.000 0.610 189 K N 1.384 121.875 120.400 0.151 0.000 2.339 189 K HA 0.406 4.724 4.320 -0.002 0.000 0.286 189 K C -1.646 175.078 176.600 0.206 0.000 1.050 189 K CA -1.541 54.832 56.287 0.143 0.000 0.956 189 K CB 0.969 33.553 32.500 0.140 0.000 0.990 189 K HN 0.180 nan 8.250 nan 0.000 0.475 190 P HA -0.010 nan 4.420 nan 0.000 0.249 190 P C -0.962 176.490 177.300 0.253 0.000 1.686 190 P CA 0.034 63.205 63.100 0.118 0.000 0.873 190 P CB -0.254 31.478 31.700 0.054 0.000 1.828 191 T N -4.648 110.102 114.554 0.327 0.000 2.864 191 T HA 0.284 4.633 4.350 -0.002 0.000 0.289 191 T C 0.994 175.877 174.700 0.304 0.000 1.082 191 T CA -0.706 61.602 62.100 0.346 0.000 1.009 191 T CB 2.115 71.138 68.868 0.258 0.000 1.234 191 T HN -0.059 nan 8.240 nan 0.000 0.526 192 E N 0.055 120.432 120.200 0.294 0.000 2.106 192 E HA -0.169 4.180 4.350 -0.002 0.000 0.192 192 E C 1.461 178.016 176.600 -0.076 0.000 0.984 192 E CA 1.546 57.998 56.400 0.086 0.000 0.806 192 E CB -0.168 29.665 29.700 0.222 0.000 0.750 192 E HN 0.803 nan 8.360 nan 0.000 0.458 193 D N -0.728 119.769 120.400 0.161 0.000 2.178 193 D HA -0.096 4.543 4.640 -0.002 0.000 0.201 193 D C 1.891 178.266 176.300 0.124 0.000 0.980 193 D CA 1.476 55.636 54.000 0.266 0.000 0.842 193 D CB -0.378 40.609 40.800 0.311 0.000 0.948 193 D HN 0.260 nan 8.370 nan 0.000 0.472 194 G N -0.860 108.007 108.800 0.113 0.000 2.418 194 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.217 194 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.217 194 G C 1.497 176.327 174.900 -0.115 0.000 1.158 194 G CA 0.945 46.108 45.100 0.105 0.000 0.771 194 G HN 0.414 nan 8.290 nan 0.000 0.545 195 Y N 0.550 120.508 120.300 -0.570 0.000 2.114 195 Y HA -0.162 4.387 4.550 -0.002 0.000 0.284 195 Y C 2.603 178.129 175.900 -0.624 0.000 1.143 195 Y CA 1.603 59.031 58.100 -1.121 0.000 1.135 195 Y CB -0.506 37.206 38.460 -1.247 0.000 0.980 195 Y HN 0.329 nan 8.280 nan 0.000 0.499 196 Y N -1.139 118.831 120.300 -0.550 0.000 2.145 196 Y HA -0.281 4.268 4.550 -0.002 0.000 0.286 196 Y C 3.088 178.514 175.900 -0.791 0.000 1.145 196 Y CA 1.049 58.657 58.100 -0.819 0.000 1.148 196 Y CB -0.640 37.169 38.460 -1.085 0.000 0.981 196 Y HN 0.185 nan 8.280 nan 0.000 0.507 197 S N 0.202 115.705 115.700 -0.329 0.000 2.382 197 S HA -0.232 4.237 4.470 -0.002 0.000 0.228 197 S C 2.047 176.557 174.600 -0.150 0.000 1.027 197 S CA 1.580 59.706 58.200 -0.123 0.000 0.991 197 S CB -0.290 62.947 63.200 0.061 0.000 0.823 197 S HN 0.389 nan 8.310 nan 0.000 0.469 198 K N 0.299 120.567 120.400 -0.221 0.000 2.057 198 K HA -0.025 4.293 4.320 -0.002 0.000 0.207 198 K C 2.100 178.551 176.600 -0.249 0.000 1.049 198 K CA 1.337 57.494 56.287 -0.217 0.000 0.931 198 K CB -0.232 32.114 32.500 -0.255 0.000 0.714 198 K HN 0.391 nan 8.250 nan 0.000 0.440 199 L N 0.331 121.332 121.223 -0.369 0.000 2.005 199 L HA -0.139 4.200 4.340 -0.002 0.000 0.207 199 L C 2.665 179.428 176.870 -0.180 0.000 1.072 199 L CA 1.285 55.930 54.840 -0.324 0.000 0.744 199 L CB -0.571 41.203 42.059 -0.476 0.000 0.895 199 L HN 0.273 nan 8.230 nan 0.000 0.433 200 A N 0.057 122.754 122.820 -0.205 0.000 1.877 200 A HA -0.271 4.048 4.320 -0.002 0.000 0.216 200 A C 2.396 179.991 177.584 0.019 0.000 1.186 200 A CA 2.098 54.077 52.037 -0.097 0.000 0.620 200 A CB -0.526 18.437 19.000 -0.061 0.000 0.822 200 A HN 0.335 nan 8.150 nan 0.000 0.443 201 K N 0.266 120.667 120.400 0.001 0.000 2.057 201 K HA -0.172 4.147 4.320 -0.002 0.000 0.207 201 K C 2.301 178.928 176.600 0.044 0.000 1.049 201 K CA 1.959 58.264 56.287 0.030 0.000 0.931 201 K CB -0.222 32.285 32.500 0.012 0.000 0.714 201 K HN 0.625 nan 8.250 nan 0.000 0.440 202 S N 0.154 115.865 115.700 0.019 0.000 2.383 202 S HA -0.168 4.301 4.470 -0.002 0.000 0.227 202 S C 1.914 176.559 174.600 0.076 0.000 1.026 202 S CA 0.896 59.111 58.200 0.025 0.000 0.981 202 S CB -0.731 62.452 63.200 -0.029 0.000 0.818 202 S HN 0.432 nan 8.310 nan 0.000 0.472 203 F N 2.454 122.375 119.950 -0.048 0.000 2.102 203 F HA -0.073 4.453 4.527 -0.002 0.000 0.298 203 F C 2.702 178.516 175.800 0.022 0.000 1.105 203 F CA 1.796 59.781 58.000 -0.025 0.000 1.239 203 F CB -0.461 38.489 39.000 -0.084 0.000 0.991 203 F HN 0.171 nan 8.300 nan 0.000 0.474 204 Q N 0.000 119.959 119.800 0.265 0.000 2.096 204 Q HA -0.215 4.123 4.340 -0.002 0.000 0.204 204 Q C 2.157 178.234 176.000 0.128 0.000 0.982 204 Q CA 1.707 57.625 55.803 0.192 0.000 0.850 204 Q CB -0.269 28.548 28.738 0.133 0.000 0.901 204 Q HN 0.423 nan 8.270 nan 0.000 0.422 205 E N 0.553 120.801 120.200 0.081 0.000 2.058 205 E HA -0.185 4.164 4.350 -0.002 0.000 0.194 205 E C 2.005 178.633 176.600 0.046 0.000 0.997 205 E CA 1.082 57.515 56.400 0.056 0.000 0.801 205 E CB -0.157 29.567 29.700 0.039 0.000 0.746 205 E HN 0.455 nan 8.360 nan 0.000 0.450 206 I N -0.078 120.503 120.570 0.018 0.000 2.286 206 I HA -0.259 3.910 4.170 -0.002 0.000 0.245 206 I C 2.484 178.619 176.117 0.030 0.000 1.104 206 I CA 0.856 62.165 61.300 0.014 0.000 1.397 206 I CB -0.380 37.603 38.000 -0.030 0.000 1.072 206 I HN 0.047 nan 8.210 nan 0.000 0.417 207 Y N 2.197 122.383 120.300 -0.190 0.000 2.165 207 Y HA -0.315 4.234 4.550 -0.002 0.000 0.286 207 Y C 2.768 178.667 175.900 -0.002 0.000 1.155 207 Y CA 2.173 60.170 58.100 -0.171 0.000 1.164 207 Y CB -0.397 37.914 38.460 -0.247 0.000 0.978 207 Y HN 0.267 nan 8.280 nan 0.000 0.513 208 T N -1.858 112.751 114.554 0.091 0.000 3.148 208 T HA 0.067 4.416 4.350 -0.002 0.000 0.253 208 T C 0.826 175.527 174.700 0.002 0.000 1.134 208 T CA 0.049 62.170 62.100 0.035 0.000 1.051 208 T CB -0.707 68.222 68.868 0.102 0.000 0.959 208 T HN 0.164 nan 8.240 nan 0.000 0.525 215 E N 2.903 123.192 120.200 0.149 0.000 2.384 215 E HA 0.157 4.506 4.350 -0.002 0.000 0.266 215 E C -0.503 176.244 176.600 0.244 0.000 1.012 215 E CA 0.281 56.776 56.400 0.157 0.000 0.901 215 E CB 0.591 30.362 29.700 0.118 0.000 0.967 215 E HN 0.123 nan 8.360 nan 0.000 0.435 216 K N 3.508 124.016 120.400 0.180 0.000 2.202 216 K HA 0.255 4.574 4.320 -0.002 0.000 0.264 216 K C -0.010 176.683 176.600 0.155 0.000 1.010 216 K CA -0.381 55.999 56.287 0.156 0.000 0.940 216 K CB 0.706 33.255 32.500 0.081 0.000 0.983 216 K HN 0.533 nan 8.250 nan 0.000 0.475 217 I N 1.891 122.543 120.570 0.136 0.000 2.371 217 I HA 0.007 4.176 4.170 -0.002 0.000 0.290 217 I C 0.069 176.237 176.117 0.085 0.000 1.028 217 I CA -0.258 61.124 61.300 0.137 0.000 1.345 217 I CB 0.945 39.039 38.000 0.156 0.000 1.407 217 I HN 0.575 nan 8.210 nan 0.000 0.501 218 D N 6.324 126.764 120.400 0.066 0.000 2.175 218 D HA 0.656 5.295 4.640 -0.002 0.000 0.248 218 D C -1.100 175.207 176.300 0.010 0.000 1.047 218 D CA -0.251 53.772 54.000 0.037 0.000 0.883 218 D CB 1.473 42.279 40.800 0.010 0.000 1.180 218 D HN 0.316 nan 8.370 nan 0.000 0.438 219 I N 1.556 122.140 120.570 0.023 0.000 2.787 219 I HA 0.340 4.509 4.170 -0.002 0.000 0.294 219 I C -1.492 174.642 176.117 0.029 0.000 1.365 219 I CA -0.095 61.201 61.300 -0.007 0.000 1.029 219 I CB 2.342 40.353 38.000 0.018 0.000 1.313 219 I HN 0.340 nan 8.210 nan 0.000 0.431 220 T N 7.813 122.354 114.554 -0.022 0.000 2.792 220 T HA 0.699 5.048 4.350 -0.002 0.000 0.280 220 T C -0.580 174.173 174.700 0.087 0.000 0.990 220 T CA -0.102 62.047 62.100 0.083 0.000 0.960 220 T CB 0.675 69.649 68.868 0.177 0.000 0.939 220 T HN 0.323 nan 8.240 nan 0.000 0.439 221 I N 3.088 123.687 120.570 0.048 0.000 2.378 221 I HA 0.320 4.489 4.170 -0.002 0.000 0.291 221 I C -0.104 175.971 176.117 -0.071 0.000 0.992 221 I CA -0.728 60.509 61.300 -0.104 0.000 1.154 221 I CB 1.612 39.435 38.000 -0.296 0.000 1.315 221 I HN 0.485 nan 8.210 nan 0.000 0.448 222 D N 5.584 125.950 120.400 -0.057 0.000 2.396 222 D HA 0.407 5.046 4.640 -0.002 0.000 0.225 222 D C 0.535 176.796 176.300 -0.067 0.000 1.121 222 D CA -0.405 53.607 54.000 0.021 0.000 0.853 222 D CB 1.543 42.428 40.800 0.143 0.000 1.043 222 D HN 0.617 nan 8.370 nan 0.000 0.500 223 A N 3.706 126.507 122.820 -0.033 0.000 2.302 223 A HA 0.483 4.802 4.320 -0.002 0.000 0.219 223 A C 1.597 179.275 177.584 0.156 0.000 1.243 223 A CA 0.432 52.492 52.037 0.038 0.000 0.856 223 A CB -0.682 18.370 19.000 0.086 0.000 0.893 223 A HN 1.347 nan 8.150 nan 0.000 0.491 224 A N -0.235 122.664 122.820 0.130 0.000 2.790 224 A HA -0.269 4.050 4.320 -0.002 0.000 0.277 224 A C 0.744 178.413 177.584 0.142 0.000 1.435 224 A CA 0.941 53.060 52.037 0.137 0.000 0.877 224 A CB -2.442 16.658 19.000 0.167 0.000 1.007 224 A HN 1.159 nan 8.150 nan 0.000 0.613 225 N N -2.704 116.085 118.700 0.149 0.000 2.725 225 N HA -0.176 4.563 4.740 -0.002 0.000 0.249 225 N C 0.476 176.110 175.510 0.207 0.000 1.103 225 N CA 1.799 54.950 53.050 0.169 0.000 0.707 225 N CB -1.505 37.059 38.487 0.127 0.000 1.043 225 N HN 1.781 nan 8.380 nan 0.000 0.553 226 G N -1.155 107.769 108.800 0.207 0.000 3.016 226 G HA2 0.483 4.441 3.960 -0.002 0.000 0.270 226 G HA3 0.483 4.441 3.960 -0.002 0.000 0.270 226 G C 0.908 175.897 174.900 0.147 0.000 1.352 226 G CA 0.009 45.222 45.100 0.188 0.000 1.060 226 G HN 0.096 nan 8.290 nan 0.000 0.538 227 V N 0.621 120.579 119.914 0.074 0.000 2.720 227 V HA -0.018 4.100 4.120 -0.002 0.000 0.256 227 V C 2.490 178.578 176.094 -0.011 0.000 1.082 227 V CA 2.826 65.098 62.300 -0.046 0.000 1.101 227 V CB -0.653 31.165 31.823 -0.009 0.000 0.693 227 V HN 0.831 nan 8.190 nan 0.000 0.479 228 G N -0.911 107.951 108.800 0.104 0.000 2.448 228 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.219 228 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.219 228 G C 1.705 176.754 174.900 0.249 0.000 1.127 228 G CA 0.922 46.145 45.100 0.205 0.000 0.766 228 G HN 0.716 nan 8.290 nan 0.000 0.552 229 A N 1.994 124.922 122.820 0.179 0.000 1.851 229 A HA -0.021 4.297 4.320 -0.002 0.000 0.216 229 A C 1.012 178.665 177.584 0.115 0.000 1.195 229 A CA 2.019 54.153 52.037 0.162 0.000 0.622 229 A CB -1.216 17.908 19.000 0.207 0.000 0.831 229 A HN 0.406 nan 8.150 nan 0.000 0.444 230 P HA -0.140 nan 4.420 nan 0.000 0.221 230 P C 0.711 178.056 177.300 0.074 0.000 1.150 230 P CA 1.108 64.219 63.100 0.017 0.000 0.800 230 P CB -0.052 31.535 31.700 -0.188 0.000 0.787 231 K N -0.275 120.180 120.400 0.092 0.000 2.062 231 K HA -0.039 4.279 4.320 -0.002 0.000 0.205 231 K C 2.132 178.809 176.600 0.128 0.000 1.051 231 K CA 0.613 57.015 56.287 0.192 0.000 0.941 231 K CB -1.275 31.332 32.500 0.177 0.000 0.719 231 K HN 0.173 nan 8.250 nan 0.000 0.440 232 I N 1.856 122.501 120.570 0.124 0.000 2.439 232 I HA -0.223 3.946 4.170 -0.002 0.000 0.251 232 I C 2.415 178.445 176.117 -0.145 0.000 1.139 232 I CA 1.313 62.633 61.300 0.032 0.000 1.438 232 I CB -0.228 37.884 38.000 0.186 0.000 1.085 232 I HN 0.096 nan 8.210 nan 0.000 0.427 233 Q N 0.909 120.700 119.800 -0.016 0.000 2.020 233 Q HA -0.283 4.056 4.340 -0.002 0.000 0.202 233 Q C 2.173 178.160 176.000 -0.023 0.000 0.982 233 Q CA 2.373 58.206 55.803 0.050 0.000 0.838 233 Q CB -0.408 28.435 28.738 0.175 0.000 0.899 233 Q HN 0.557 nan 8.270 nan 0.000 0.423 234 E N -0.428 119.745 120.200 -0.046 0.000 2.051 234 E HA -0.166 4.182 4.350 -0.002 0.000 0.192 234 E C 1.794 178.236 176.600 -0.262 0.000 0.991 234 E CA 1.321 57.654 56.400 -0.111 0.000 0.799 234 E CB -0.622 29.022 29.700 -0.093 0.000 0.748 234 E HN 0.394 nan 8.360 nan 0.000 0.449 235 L N 0.254 121.180 121.223 -0.495 0.000 1.989 235 L HA -0.130 4.209 4.340 -0.002 0.000 0.211 235 L C 2.222 178.928 176.870 -0.273 0.000 1.071 235 L CA 1.847 56.371 54.840 -0.527 0.000 0.749 235 L CB -0.626 41.154 42.059 -0.465 0.000 0.890 235 L HN 0.301 nan 8.230 nan 0.000 0.431 236 L N -0.884 120.090 121.223 -0.415 0.000 2.056 236 L HA -0.147 4.191 4.340 -0.002 0.000 0.207 236 L C 2.580 179.347 176.870 -0.172 0.000 1.078 236 L CA 1.362 55.894 54.840 -0.514 0.000 0.749 236 L CB -0.663 40.635 42.059 -1.268 0.000 0.901 236 L HN 0.347 nan 8.230 nan 0.000 0.433 237 E N 0.946 121.133 120.200 -0.021 0.000 2.046 237 E HA -0.229 4.120 4.350 -0.002 0.000 0.190 237 E C 2.147 178.823 176.600 0.127 0.000 0.982 237 E CA 1.517 58.049 56.400 0.219 0.000 0.800 237 E CB 0.025 29.877 29.700 0.252 0.000 0.756 237 E HN 0.216 nan 8.360 nan 0.000 0.449 238 K N -1.636 118.784 120.400 0.034 0.000 2.186 238 K HA -0.074 4.245 4.320 -0.002 0.000 0.202 238 K C 1.331 177.822 176.600 -0.182 0.000 1.052 238 K CA 0.985 57.214 56.287 -0.096 0.000 0.965 238 K CB -0.001 32.347 32.500 -0.253 0.000 0.746 238 K HN 0.182 nan 8.250 nan 0.000 0.457 239 Y N -0.557 119.697 120.300 -0.077 0.000 2.558 239 Y HA 0.215 4.764 4.550 -0.002 0.000 0.273 239 Y C 1.103 176.889 175.900 -0.189 0.000 1.100 239 Y CA 0.106 58.136 58.100 -0.116 0.000 1.276 239 Y CB 0.658 39.017 38.460 -0.169 0.000 1.196 239 Y HN -0.127 nan 8.280 nan 0.000 0.527 240 L N 0.365 121.547 121.223 -0.069 0.000 3.168 240 L HA 0.183 4.522 4.340 -0.002 0.000 0.277 240 L C 1.292 178.046 176.870 -0.194 0.000 1.245 240 L CA -0.049 54.657 54.840 -0.223 0.000 1.035 240 L CB -0.264 41.571 42.059 -0.373 0.000 1.399 240 L HN 0.327 nan 8.230 nan 0.000 0.580 241 H N -1.213 117.828 119.070 -0.048 0.000 2.456 241 H HA -0.098 4.457 4.556 -0.002 0.000 0.296 241 H C 1.699 177.017 175.328 -0.017 0.000 1.079 241 H CA 1.192 57.242 56.048 0.004 0.000 1.322 241 H CB -0.158 29.616 29.762 0.020 0.000 1.388 241 H HN 0.184 nan 8.280 nan 0.000 0.538 242 K N -0.184 119.968 120.400 -0.412 0.000 2.296 242 K HA -0.030 4.289 4.320 -0.002 0.000 0.200 242 K C 1.069 177.577 176.600 -0.154 0.000 1.048 242 K CA 1.253 57.424 56.287 -0.194 0.000 0.966 242 K CB 0.336 32.689 32.500 -0.244 0.000 0.754 242 K HN 0.395 nan 8.250 nan 0.000 0.466 243 E N -0.239 119.798 120.200 -0.273 0.000 2.447 243 E HA 0.217 4.566 4.350 -0.002 0.000 0.204 243 E C -0.109 176.327 176.600 -0.275 0.000 0.977 243 E CA 0.245 56.360 56.400 -0.474 0.000 0.950 243 E CB 0.794 30.006 29.700 -0.814 0.000 0.975 243 E HN 0.088 nan 8.360 nan 0.000 0.496 244 I N 0.892 121.370 120.570 -0.153 0.000 2.582 244 I HA 0.287 4.455 4.170 -0.002 0.000 0.292 244 I C -0.721 175.455 176.117 0.099 0.000 1.066 244 I CA -1.078 60.192 61.300 -0.050 0.000 1.053 244 I CB 2.225 40.132 38.000 -0.155 0.000 1.241 244 I HN -0.122 nan 8.210 nan 0.000 0.421 245 S N 5.817 121.588 115.700 0.118 0.000 2.475 245 S HA 0.857 5.325 4.470 -0.002 0.000 0.298 245 S C -0.712 174.007 174.600 0.199 0.000 1.119 245 S CA -0.560 57.716 58.200 0.126 0.000 1.085 245 S CB 1.350 64.579 63.200 0.050 0.000 1.028 245 S HN 0.558 nan 8.310 nan 0.000 0.489 246 F N -1.120 118.816 119.950 -0.024 0.000 2.711 246 F HA 0.883 5.409 4.527 -0.002 0.000 0.313 246 F C -1.119 174.675 175.800 -0.010 0.000 1.141 246 F CA -0.835 57.149 58.000 -0.026 0.000 0.941 246 F CB 1.361 40.339 39.000 -0.037 0.000 1.349 246 F HN 0.501 nan 8.300 nan 0.000 0.464 247 T N 1.562 116.144 114.554 0.047 0.000 2.952 247 T HA 0.597 4.946 4.350 -0.002 0.000 0.305 247 T C -1.624 173.173 174.700 0.162 0.000 1.064 247 T CA -0.641 61.445 62.100 -0.023 0.000 1.008 247 T CB 2.009 70.875 68.868 -0.003 0.000 1.078 247 T HN 0.621 nan 8.240 nan 0.000 0.459 248 V N 3.666 123.668 119.914 0.147 0.000 2.448 248 V HA 0.677 4.796 4.120 -0.002 0.000 0.295 248 V C 0.062 176.215 176.094 0.097 0.000 1.025 248 V CA -0.749 61.640 62.300 0.148 0.000 0.859 248 V CB 1.500 33.439 31.823 0.194 0.000 0.988 248 V HN 0.802 nan 8.190 nan 0.000 0.431 249 V N 2.174 122.138 119.914 0.082 0.000 2.769 249 V HA 0.685 4.804 4.120 -0.002 0.000 0.312 249 V C 0.099 176.236 176.094 0.072 0.000 1.058 249 V CA -1.023 61.322 62.300 0.074 0.000 0.952 249 V CB 1.698 33.566 31.823 0.075 0.000 1.019 249 V HN 0.884 nan 8.190 nan 0.000 0.445 250 N N 2.145 120.886 118.700 0.070 0.000 2.681 250 N HA -0.135 4.604 4.740 -0.002 0.000 0.259 250 N C 0.600 176.176 175.510 0.109 0.000 1.066 250 N CA 1.032 54.129 53.050 0.078 0.000 0.717 250 N CB -1.094 37.434 38.487 0.068 0.000 0.885 250 N HN 1.355 nan 8.380 nan 0.000 0.547 251 G N -0.649 108.225 108.800 0.123 0.000 3.575 251 G HA2 0.008 3.967 3.960 -0.002 0.000 0.273 251 G HA3 0.008 3.967 3.960 -0.002 0.000 0.273 251 G C 0.203 175.232 174.900 0.216 0.000 1.053 251 G CA -0.136 45.076 45.100 0.186 0.000 0.803 251 G HN 0.243 nan 8.290 nan 0.000 0.528 252 D N 1.278 121.753 120.400 0.124 0.000 2.688 252 D HA 0.040 4.679 4.640 -0.002 0.000 0.228 252 D C 1.477 177.798 176.300 0.036 0.000 1.116 252 D CA -0.914 53.106 54.000 0.033 0.000 1.023 252 D CB -0.330 40.475 40.800 0.008 0.000 1.100 252 D HN 0.557 nan 8.370 nan 0.000 0.487 253 Y N -0.058 120.281 120.300 0.065 0.000 2.571 253 Y HA 0.104 4.653 4.550 -0.002 0.000 0.294 253 Y C 1.414 177.346 175.900 0.054 0.000 1.141 253 Y CA 0.501 58.641 58.100 0.068 0.000 1.308 253 Y CB -0.097 38.414 38.460 0.086 0.000 1.002 253 Y HN -0.046 nan 8.280 nan 0.000 0.551 254 K N 0.252 120.363 120.400 -0.481 0.000 2.487 254 K HA -0.028 4.291 4.320 -0.002 0.000 0.192 254 K C 0.322 176.846 176.600 -0.127 0.000 1.027 254 K CA 0.230 56.326 56.287 -0.317 0.000 1.054 254 K CB 0.148 32.402 32.500 -0.410 0.000 0.824 254 K HN 0.211 nan 8.250 nan 0.000 0.510 255 Q N 1.038 120.788 119.800 -0.084 0.000 2.506 255 Q HA 0.122 4.461 4.340 -0.002 0.000 0.242 255 Q C -1.965 174.021 176.000 -0.023 0.000 1.060 255 Q CA -2.456 53.316 55.803 -0.051 0.000 0.826 255 Q CB 1.064 29.771 28.738 -0.052 0.000 1.169 255 Q HN -0.134 nan 8.270 nan 0.000 0.521 256 P HA -0.306 nan 4.420 nan 0.000 0.219 256 P C 0.457 177.744 177.300 -0.021 0.000 1.161 256 P CA 1.755 64.856 63.100 0.002 0.000 0.909 256 P CB 0.006 31.706 31.700 -0.000 0.000 0.793 257 N N 0.213 118.869 118.700 -0.074 0.000 2.573 257 N HA -0.085 4.654 4.740 -0.002 0.000 0.187 257 N C 1.659 177.044 175.510 -0.210 0.000 1.107 257 N CA 0.674 53.634 53.050 -0.150 0.000 0.918 257 N CB -0.860 37.495 38.487 -0.219 0.000 0.966 257 N HN 0.292 nan 8.380 nan 0.000 0.448 258 L N 0.101 121.264 121.223 -0.099 0.000 2.558 258 L HA 0.206 4.545 4.340 -0.002 0.000 0.225 258 L C 0.586 177.522 176.870 0.110 0.000 1.128 258 L CA -0.457 54.376 54.840 -0.012 0.000 0.868 258 L CB -0.173 41.893 42.059 0.012 0.000 1.006 258 L HN 0.083 nan 8.230 nan 0.000 0.454 259 L N 1.978 123.255 121.223 0.090 0.000 2.559 259 L HA -0.028 4.310 4.340 -0.002 0.000 0.274 259 L C 0.769 177.731 176.870 0.153 0.000 1.205 259 L CA 0.573 55.485 54.840 0.120 0.000 0.907 259 L CB -0.318 41.802 42.059 0.101 0.000 1.153 259 L HN 0.263 nan 8.230 nan 0.000 0.490 260 N N 3.243 122.029 118.700 0.142 0.000 2.696 260 N HA -0.330 4.408 4.740 -0.002 0.000 0.249 260 N C -0.622 174.963 175.510 0.126 0.000 1.090 260 N CA 1.030 54.157 53.050 0.128 0.000 0.716 260 N CB -1.437 37.127 38.487 0.129 0.000 1.020 260 N HN 0.477 nan 8.380 nan 0.000 0.548 261 F N 1.840 121.756 119.950 -0.056 0.000 2.361 261 F HA 0.226 4.751 4.527 -0.002 0.000 0.364 261 F C 0.628 176.263 175.800 -0.275 0.000 1.120 261 F CA -0.774 57.156 58.000 -0.116 0.000 1.102 261 F CB 0.525 39.484 39.000 -0.068 0.000 1.183 261 F HN 0.010 nan 8.300 nan 0.000 0.476 262 D N 3.178 122.995 120.400 -0.971 0.000 2.983 262 D HA -0.250 4.389 4.640 -0.002 0.000 0.225 262 D C -0.354 175.215 176.300 -1.218 0.000 1.174 262 D CA 1.358 54.510 54.000 -1.413 0.000 0.831 262 D CB -1.365 38.926 40.800 -0.848 0.000 1.104 262 D HN 0.565 nan 8.370 nan 0.000 0.421 263 C N -4.233 114.613 119.300 -0.757 0.000 3.249 263 C HA 0.836 5.295 4.460 -0.002 0.000 0.350 263 C C 0.456 175.452 174.990 0.009 0.000 1.431 263 C CA 0.298 59.172 59.018 -0.240 0.000 1.209 263 C CB 1.611 29.290 27.740 -0.101 0.000 1.546 263 C HN 1.198 nan 8.230 nan 0.000 0.450 264 G N -0.491 108.382 108.800 0.122 0.000 2.663 264 G HA2 0.454 4.412 3.960 -0.002 0.000 0.686 264 G HA3 0.454 4.412 3.960 -0.002 0.000 0.686 264 G C 0.546 175.580 174.900 0.223 0.000 1.246 264 G CA 0.387 45.595 45.100 0.180 0.000 0.795 264 G HN 2.550 nan 8.290 nan 0.000 0.627 265 A N 0.120 123.086 122.820 0.243 0.000 1.892 265 A HA -0.080 4.238 4.320 -0.002 0.000 0.218 265 A C 2.110 179.807 177.584 0.188 0.000 1.188 265 A CA 2.704 54.890 52.037 0.247 0.000 0.631 265 A CB -0.519 18.642 19.000 0.268 0.000 0.822 265 A HN 0.829 nan 8.150 nan 0.000 0.447 266 D N -1.714 118.790 120.400 0.173 0.000 2.097 266 D HA -0.175 4.464 4.640 -0.002 0.000 0.195 266 D C 1.753 178.108 176.300 0.092 0.000 0.989 266 D CA 1.756 55.837 54.000 0.136 0.000 0.827 266 D CB -0.609 40.278 40.800 0.146 0.000 0.966 266 D HN 0.646 nan 8.370 nan 0.000 0.456 267 Y N 1.959 122.256 120.300 -0.005 0.000 2.128 267 Y HA -0.239 4.310 4.550 -0.002 0.000 0.284 267 Y C 2.264 178.086 175.900 -0.129 0.000 1.154 267 Y CA 1.246 59.303 58.100 -0.072 0.000 1.149 267 Y CB -0.319 38.089 38.460 -0.087 0.000 0.976 267 Y HN -0.222 nan 8.280 nan 0.000 0.505 268 V N 0.882 120.760 119.914 -0.061 0.000 2.358 268 V HA -0.279 3.839 4.120 -0.002 0.000 0.246 268 V C 2.435 178.370 176.094 -0.265 0.000 1.047 268 V CA 2.291 64.435 62.300 -0.260 0.000 1.035 268 V CB -0.643 31.086 31.823 -0.157 0.000 0.658 268 V HN 0.362 nan 8.190 nan 0.000 0.452 269 K N -0.266 120.084 120.400 -0.083 0.000 2.025 269 K HA -0.161 4.157 4.320 -0.002 0.000 0.207 269 K C 2.207 178.737 176.600 -0.117 0.000 1.049 269 K CA 1.874 58.142 56.287 -0.032 0.000 0.933 269 K CB -0.247 32.285 32.500 0.053 0.000 0.714 269 K HN 0.469 nan 8.250 nan 0.000 0.438 270 T N 1.038 115.498 114.554 -0.156 0.000 2.708 270 T HA -0.084 4.265 4.350 -0.002 0.000 0.266 270 T C 1.133 175.667 174.700 -0.276 0.000 1.037 270 T CA 1.839 63.830 62.100 -0.181 0.000 1.146 270 T CB -0.227 68.545 68.868 -0.161 0.000 0.865 270 T HN 0.389 nan 8.240 nan 0.000 0.435 271 N N 0.545 118.972 118.700 -0.456 0.000 2.280 271 N HA 0.143 4.882 4.740 -0.002 0.000 0.192 271 N C -0.303 174.872 175.510 -0.557 0.000 1.109 271 N CA -0.103 52.636 53.050 -0.517 0.000 0.855 271 N CB 0.026 38.061 38.487 -0.754 0.000 0.974 271 N HN 0.286 nan 8.380 nan 0.000 0.482 272 Q N 0.499 119.933 119.800 -0.609 0.000 2.426 272 Q HA -0.244 4.095 4.340 -0.002 0.000 0.359 272 Q C -0.866 174.264 176.000 -1.451 0.000 1.381 272 Q CA 0.918 56.187 55.803 -0.891 0.000 1.060 272 Q CB -1.401 27.143 28.738 -0.323 0.000 1.253 272 Q HN 0.573 nan 8.270 nan 0.000 0.363 273 K N -1.347 118.045 120.400 -1.680 0.000 2.556 273 K HA 0.581 4.900 4.320 -0.002 0.000 0.274 273 K C -0.719 175.374 176.600 -0.845 0.000 0.966 273 K CA -1.163 54.440 56.287 -1.140 0.000 0.865 273 K CB 1.092 33.264 32.500 -0.548 0.000 1.444 273 K HN 0.047 nan 8.250 nan 0.000 0.433 274 L N 2.596 123.628 121.223 -0.318 0.000 2.490 274 L HA 0.200 4.539 4.340 -0.002 0.000 0.274 274 L C -1.655 175.165 176.870 -0.084 0.000 1.201 274 L CA -1.436 53.329 54.840 -0.125 0.000 0.869 274 L CB 0.022 42.065 42.059 -0.027 0.000 1.123 274 L HN 0.575 nan 8.230 nan 0.000 0.484 275 P HA 0.068 nan 4.420 nan 0.000 0.274 275 P C -0.894 176.391 177.300 -0.026 0.000 1.256 275 P CA -0.718 62.403 63.100 0.035 0.000 0.795 275 P CB 0.772 32.508 31.700 0.059 0.000 1.038 276 K N 0.933 121.276 120.400 -0.094 0.000 2.469 276 K HA -0.075 4.244 4.320 -0.002 0.000 0.274 276 K C 0.430 177.015 176.600 -0.024 0.000 0.983 276 K CA 0.675 56.919 56.287 -0.070 0.000 0.974 276 K CB -0.625 31.813 32.500 -0.104 0.000 0.913 276 K HN 0.508 nan 8.250 nan 0.000 0.493 277 N N -0.133 118.561 118.700 -0.010 0.000 2.965 277 N HA -0.183 4.556 4.740 -0.002 0.000 0.232 277 N C -1.182 174.339 175.510 0.018 0.000 0.913 277 N CA 0.441 53.498 53.050 0.010 0.000 0.981 277 N CB -0.667 37.833 38.487 0.022 0.000 1.077 277 N HN 0.136 nan 8.380 nan 0.000 0.589 278 V N 1.305 121.216 119.914 -0.006 0.000 2.364 278 V HA 0.523 4.641 4.120 -0.002 0.000 0.272 278 V C 0.692 176.764 176.094 -0.036 0.000 1.036 278 V CA 0.021 62.299 62.300 -0.037 0.000 0.880 278 V CB 1.053 32.784 31.823 -0.154 0.000 0.991 278 V HN 0.223 nan 8.190 nan 0.000 0.460 279 K N 7.999 128.417 120.400 0.030 0.000 2.219 279 K HA 0.423 4.742 4.320 -0.002 0.000 0.280 279 K C -1.900 174.755 176.600 0.093 0.000 1.104 279 K CA -1.614 54.705 56.287 0.053 0.000 0.925 279 K CB -0.327 32.216 32.500 0.071 0.000 1.261 279 K HN 0.669 nan 8.250 nan 0.000 0.445 280 P HA 0.051 nan 4.420 nan 0.000 0.260 280 P C -0.702 176.703 177.300 0.176 0.000 1.172 280 P CA 0.027 63.190 63.100 0.104 0.000 0.760 280 P CB 0.662 32.397 31.700 0.059 0.000 0.773 281 V N 4.164 124.249 119.914 0.284 0.000 2.525 281 V HA 0.171 4.290 4.120 -0.002 0.000 0.299 281 V C 0.228 176.446 176.094 0.207 0.000 1.034 281 V CA -0.927 61.493 62.300 0.200 0.000 0.863 281 V CB 1.623 33.546 31.823 0.167 0.000 0.999 281 V HN 0.478 nan 8.190 nan 0.000 0.423 282 N N 4.279 123.065 118.700 0.143 0.000 2.395 282 N HA 0.073 4.811 4.740 -0.002 0.000 0.246 282 N C 0.881 176.472 175.510 0.135 0.000 1.246 282 N CA 0.461 53.598 53.050 0.145 0.000 0.879 282 N CB -0.037 38.510 38.487 0.100 0.000 1.098 282 N HN 0.751 nan 8.380 nan 0.000 0.444 283 N N -1.231 117.585 118.700 0.193 0.000 2.713 283 N HA -0.245 4.494 4.740 -0.002 0.000 0.251 283 N C -0.367 175.137 175.510 -0.011 0.000 1.117 283 N CA 0.920 54.023 53.050 0.088 0.000 0.770 283 N CB -0.723 37.772 38.487 0.014 0.000 1.137 283 N HN 0.650 nan 8.380 nan 0.000 0.566 284 K N 1.091 121.503 120.400 0.020 0.000 2.183 284 K HA 0.345 4.664 4.320 -0.002 0.000 0.274 284 K C -0.141 176.299 176.600 -0.266 0.000 1.009 284 K CA -0.653 55.535 56.287 -0.166 0.000 0.888 284 K CB 0.816 33.161 32.500 -0.258 0.000 1.078 284 K HN 0.034 nan 8.250 nan 0.000 0.459 285 L N 5.460 126.521 121.223 -0.271 0.000 2.360 285 L HA 0.223 4.561 4.340 -0.002 0.000 0.276 285 L C -1.528 175.099 176.870 -0.406 0.000 1.121 285 L CA 0.475 55.186 54.840 -0.215 0.000 0.845 285 L CB -0.086 41.921 42.059 -0.086 0.000 1.143 285 L HN 0.550 nan 8.230 nan 0.000 0.452 286 Y N 3.617 123.752 120.300 -0.275 0.000 2.549 286 Y HA 0.798 5.347 4.550 -0.002 0.000 0.339 286 Y C 0.167 175.695 175.900 -0.620 0.000 1.053 286 Y CA -0.556 57.280 58.100 -0.440 0.000 1.105 286 Y CB 1.984 40.093 38.460 -0.584 0.000 1.258 286 Y HN 0.707 nan 8.280 nan 0.000 0.478 287 A N 0.972 123.671 122.820 -0.201 0.000 2.449 287 A HA 0.821 5.140 4.320 -0.002 0.000 0.302 287 A C -1.239 176.377 177.584 0.053 0.000 1.048 287 A CA -0.672 51.318 52.037 -0.078 0.000 0.708 287 A CB 1.439 20.457 19.000 0.029 0.000 1.274 287 A HN 0.542 nan 8.150 nan 0.000 0.410 288 S N 0.847 116.705 115.700 0.263 0.000 2.532 288 S HA 0.716 5.184 4.470 -0.002 0.000 0.299 288 S C -0.807 174.031 174.600 0.397 0.000 1.105 288 S CA -0.281 58.092 58.200 0.290 0.000 1.018 288 S CB 0.614 64.079 63.200 0.442 0.000 1.021 288 S HN 0.512 nan 8.310 nan 0.000 0.483 289 F N 2.056 122.120 119.950 0.189 0.000 2.457 289 F HA 0.411 4.937 4.527 -0.002 0.000 0.330 289 F C 0.978 176.863 175.800 0.141 0.000 1.069 289 F CA -1.224 56.869 58.000 0.154 0.000 1.009 289 F CB 1.024 40.097 39.000 0.121 0.000 1.276 289 F HN 0.559 nan 8.300 nan 0.000 0.492 290 D N 0.234 120.822 120.400 0.314 0.000 2.478 290 D HA 0.152 4.791 4.640 -0.002 0.000 0.263 290 D C 1.044 177.450 176.300 0.176 0.000 1.153 290 D CA -0.378 53.736 54.000 0.191 0.000 1.038 290 D CB 0.979 41.836 40.800 0.095 0.000 1.120 290 D HN 0.614 nan 8.370 nan 0.000 0.564 291 G N -0.519 108.354 108.800 0.122 0.000 2.475 291 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.220 291 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.220 291 G C 0.832 175.784 174.900 0.086 0.000 1.125 291 G CA 0.665 45.834 45.100 0.115 0.000 0.755 291 G HN 0.493 nan 8.290 nan 0.000 0.565 292 D N -0.241 120.181 120.400 0.036 0.000 2.349 292 D HA 0.364 5.003 4.640 -0.002 0.000 0.214 292 D C 1.613 177.888 176.300 -0.040 0.000 1.063 292 D CA 0.693 54.693 54.000 0.001 0.000 0.847 292 D CB 0.264 41.047 40.800 -0.027 0.000 0.933 292 D HN 0.355 nan 8.370 nan 0.000 0.513 293 A N 1.009 123.804 122.820 -0.042 0.000 2.869 293 A HA -0.216 4.103 4.320 -0.002 0.000 0.280 293 A C 0.992 178.480 177.584 -0.159 0.000 1.458 293 A CA 0.960 52.872 52.037 -0.209 0.000 0.776 293 A CB -1.758 17.063 19.000 -0.299 0.000 1.028 293 A HN 0.142 nan 8.150 nan 0.000 0.547 294 D N -0.764 119.601 120.400 -0.057 0.000 2.324 294 D HA 0.114 4.753 4.640 -0.002 0.000 0.212 294 D C 1.066 177.465 176.300 0.164 0.000 0.984 294 D CA 0.954 54.964 54.000 0.017 0.000 0.885 294 D CB 0.193 40.941 40.800 -0.086 0.000 0.996 294 D HN 0.782 nan 8.370 nan 0.000 0.505 295 R N 0.183 120.759 120.500 0.127 0.000 2.750 295 R HA 0.598 4.937 4.340 -0.002 0.000 0.281 295 R C -1.187 175.264 176.300 0.253 0.000 0.972 295 R CA -0.907 55.330 56.100 0.228 0.000 0.912 295 R CB 2.524 32.954 30.300 0.218 0.000 1.187 295 R HN -0.096 nan 8.270 nan 0.000 0.464 296 L N 3.083 124.497 121.223 0.319 0.000 2.385 296 L HA 0.573 4.911 4.340 -0.002 0.000 0.273 296 L C -1.437 175.642 176.870 0.349 0.000 0.990 296 L CA -0.529 54.535 54.840 0.374 0.000 0.821 296 L CB 1.725 44.005 42.059 0.368 0.000 1.279 296 L HN 0.503 nan 8.230 nan 0.000 0.412 297 I N 4.543 125.328 120.570 0.359 0.000 2.466 297 I HA 0.365 4.534 4.170 -0.002 0.000 0.289 297 I C -0.556 175.782 176.117 0.367 0.000 1.026 297 I CA -0.248 61.255 61.300 0.339 0.000 1.078 297 I CB 1.590 39.796 38.000 0.344 0.000 1.249 297 I HN 0.644 nan 8.210 nan 0.000 0.429 298 C N 6.328 125.781 119.300 0.254 0.000 2.401 298 C HA 0.887 5.346 4.460 -0.002 0.000 0.356 298 C C -0.468 174.593 174.990 0.118 0.000 1.192 298 C CA -0.248 58.822 59.018 0.086 0.000 2.028 298 C CB 1.442 29.226 27.740 0.073 0.000 2.344 298 C HN 0.789 nan 8.230 nan 0.000 0.525 299 Y N -0.995 119.296 120.300 -0.015 0.000 2.810 299 Y HA 0.664 5.213 4.550 -0.002 0.000 0.355 299 Y C -1.059 174.841 175.900 0.000 0.000 1.211 299 Y CA -1.654 56.321 58.100 -0.207 0.000 1.112 299 Y CB 0.426 38.619 38.460 -0.445 0.000 1.383 299 Y HN 0.815 nan 8.280 nan 0.000 0.458 300 Y N -0.750 119.456 120.300 -0.157 0.000 2.689 300 Y HA 0.647 5.196 4.550 -0.002 0.000 0.333 300 Y C -1.751 174.100 175.900 -0.081 0.000 1.208 300 Y CA -1.392 56.700 58.100 -0.012 0.000 1.055 300 Y CB 1.906 40.324 38.460 -0.070 0.000 1.304 300 Y HN 0.903 nan 8.280 nan 0.000 0.455 301 Q N 2.761 122.585 119.800 0.040 0.000 2.293 301 Q HA 0.396 4.734 4.340 -0.002 0.000 0.261 301 Q C -0.962 175.054 176.000 0.027 0.000 0.960 301 Q CA -0.963 54.806 55.803 -0.058 0.000 0.882 301 Q CB 1.207 29.998 28.738 0.089 0.000 1.275 301 Q HN 0.848 nan 8.270 nan 0.000 0.445 302 N N 2.470 121.121 118.700 -0.082 0.000 2.418 302 N HA 0.087 4.826 4.740 -0.002 0.000 0.283 302 N C 0.135 175.679 175.510 0.056 0.000 1.267 302 N CA -0.355 52.729 53.050 0.057 0.000 0.975 302 N CB 0.213 38.705 38.487 0.008 0.000 1.167 302 N HN 0.506 nan 8.380 nan 0.000 0.581 303 N N -0.779 117.956 118.700 0.059 0.000 2.573 303 N HA -0.063 4.676 4.740 -0.002 0.000 0.187 303 N C -0.543 174.982 175.510 0.026 0.000 1.107 303 N CA 0.689 53.765 53.050 0.043 0.000 0.918 303 N CB -0.201 38.308 38.487 0.037 0.000 0.966 303 N HN 0.535 nan 8.380 nan 0.000 0.448 304 D N 0.075 120.484 120.400 0.015 0.000 2.424 304 D HA 0.119 4.758 4.640 -0.002 0.000 0.220 304 D C -0.001 176.302 176.300 0.005 0.000 1.150 304 D CA -0.183 53.821 54.000 0.007 0.000 0.831 304 D CB 0.021 40.820 40.800 -0.001 0.000 0.981 304 D HN 0.015 nan 8.370 nan 0.000 0.500 305 N N 0.716 119.423 118.700 0.012 0.000 2.753 305 N HA -0.217 4.522 4.740 -0.002 0.000 0.251 305 N C 0.249 175.763 175.510 0.007 0.000 1.097 305 N CA 0.688 53.747 53.050 0.016 0.000 0.786 305 N CB -1.201 37.296 38.487 0.017 0.000 1.137 305 N HN 0.385 nan 8.380 nan 0.000 0.566 306 K N 0.385 120.774 120.400 -0.019 0.000 2.205 306 K HA 0.256 4.575 4.320 -0.002 0.000 0.279 306 K C -0.238 176.326 176.600 -0.060 0.000 1.027 306 K CA -0.542 55.730 56.287 -0.026 0.000 0.932 306 K CB 0.397 32.869 32.500 -0.047 0.000 1.032 306 K HN 0.014 nan 8.250 nan 0.000 0.466 307 F N 4.557 124.412 119.950 -0.157 0.000 2.504 307 F HA 0.170 4.696 4.527 -0.002 0.000 0.369 307 F C -0.419 175.225 175.800 -0.259 0.000 1.082 307 F CA 0.010 57.895 58.000 -0.192 0.000 1.216 307 F CB 0.550 39.446 39.000 -0.173 0.000 1.108 307 F HN 0.264 nan 8.300 nan 0.000 0.554 308 K N 7.989 127.820 120.400 -0.949 0.000 2.425 308 K HA 0.303 4.622 4.320 -0.002 0.000 0.259 308 K C -1.182 174.913 176.600 -0.841 0.000 0.978 308 K CA -0.854 54.941 56.287 -0.821 0.000 0.883 308 K CB 1.724 33.529 32.500 -1.159 0.000 1.110 308 K HN 0.635 nan 8.250 nan 0.000 0.436 309 L N 3.626 124.582 121.223 -0.445 0.000 2.349 309 L HA 0.300 4.639 4.340 -0.002 0.000 0.275 309 L C -0.573 176.172 176.870 -0.207 0.000 1.115 309 L CA 0.064 54.786 54.840 -0.198 0.000 0.820 309 L CB 0.351 42.477 42.059 0.111 0.000 1.135 309 L HN 0.544 nan 8.230 nan 0.000 0.445 310 L N 5.380 126.498 121.223 -0.176 0.000 2.495 310 L HA 0.326 4.665 4.340 -0.002 0.000 0.248 310 L C -0.574 176.241 176.870 -0.091 0.000 1.229 310 L CA -0.739 53.904 54.840 -0.328 0.000 0.942 310 L CB 0.580 42.207 42.059 -0.721 0.000 1.242 310 L HN 0.705 nan 8.230 nan 0.000 0.484 311 D N 0.449 120.846 120.400 -0.006 0.000 2.453 311 D HA 0.148 4.787 4.640 -0.002 0.000 0.282 311 D C 1.525 177.885 176.300 0.099 0.000 1.222 311 D CA 0.025 54.080 54.000 0.092 0.000 1.079 311 D CB 0.426 41.296 40.800 0.116 0.000 1.128 311 D HN 0.150 nan 8.370 nan 0.000 0.568 312 G N -0.845 108.055 108.800 0.167 0.000 2.503 312 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.221 312 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.221 312 G C 1.094 176.071 174.900 0.129 0.000 1.131 312 G CA 1.112 46.333 45.100 0.201 0.000 0.756 312 G HN 0.518 nan 8.290 nan 0.000 0.572 313 D N 0.337 120.831 120.400 0.157 0.000 2.144 313 D HA -0.036 4.602 4.640 -0.002 0.000 0.200 313 D C 2.449 178.858 176.300 0.181 0.000 0.978 313 D CA 0.667 54.772 54.000 0.175 0.000 0.833 313 D CB -0.055 40.861 40.800 0.193 0.000 0.961 313 D HN 0.150 nan 8.370 nan 0.000 0.470 314 K N 0.629 121.115 120.400 0.144 0.000 2.148 314 K HA 0.005 4.324 4.320 -0.002 0.000 0.204 314 K C 2.351 179.120 176.600 0.282 0.000 1.050 314 K CA 0.162 56.563 56.287 0.190 0.000 0.942 314 K CB -0.257 32.180 32.500 -0.104 0.000 0.724 314 K HN 0.253 nan 8.250 nan 0.000 0.446 315 L N 1.150 122.379 121.223 0.010 0.000 2.027 315 L HA -0.173 4.165 4.340 -0.002 0.000 0.206 315 L C 2.587 179.079 176.870 -0.630 0.000 1.074 315 L CA 1.519 56.100 54.840 -0.431 0.000 0.745 315 L CB -0.698 40.895 42.059 -0.776 0.000 0.898 315 L HN 0.186 nan 8.230 nan 0.000 0.433 316 S N -0.825 114.662 115.700 -0.355 0.000 2.368 316 S HA -0.203 4.265 4.470 -0.002 0.000 0.225 316 S C 2.005 176.650 174.600 0.076 0.000 1.030 316 S CA 1.643 59.843 58.200 0.000 0.000 0.999 316 S CB -1.132 62.198 63.200 0.216 0.000 0.844 316 S HN 0.584 nan 8.310 nan 0.000 0.459 317 T N 0.235 114.861 114.554 0.120 0.000 2.951 317 T HA 0.115 4.464 4.350 -0.002 0.000 0.268 317 T C 1.694 176.495 174.700 0.169 0.000 1.073 317 T CA 0.885 63.134 62.100 0.248 0.000 1.134 317 T CB -0.595 68.536 68.868 0.439 0.000 0.884 317 T HN 0.279 nan 8.240 nan 0.000 0.479 318 L N 0.203 121.382 121.223 -0.073 0.000 2.027 318 L HA 0.233 4.572 4.340 -0.002 0.000 0.206 318 L C 2.211 178.954 176.870 -0.212 0.000 1.074 318 L CA 1.551 56.167 54.840 -0.373 0.000 0.745 318 L CB -0.772 40.661 42.059 -1.043 0.000 0.898 318 L HN 0.303 nan 8.230 nan 0.000 0.433 319 F N -0.569 119.339 119.950 -0.071 0.000 2.234 319 F HA -0.141 4.385 4.527 -0.002 0.000 0.299 319 F C 2.458 178.272 175.800 0.023 0.000 1.087 319 F CA 0.447 58.449 58.000 0.003 0.000 1.340 319 F CB -0.525 38.540 39.000 0.108 0.000 1.031 319 F HN 0.241 nan 8.300 nan 0.000 0.500 320 A N 0.335 123.260 122.820 0.176 0.000 1.898 320 A HA -0.182 4.137 4.320 -0.002 0.000 0.216 320 A C 2.021 179.601 177.584 -0.007 0.000 1.181 320 A CA 1.436 53.497 52.037 0.040 0.000 0.620 320 A CB -0.933 18.083 19.000 0.026 0.000 0.819 320 A HN 0.361 nan 8.150 nan 0.000 0.442 321 L N -1.423 119.843 121.223 0.073 0.000 2.046 321 L HA -0.095 4.244 4.340 -0.002 0.000 0.208 321 L C 2.164 179.069 176.870 0.058 0.000 1.077 321 L CA 2.326 57.206 54.840 0.067 0.000 0.747 321 L CB -0.864 41.292 42.059 0.161 0.000 0.896 321 L HN 0.393 nan 8.230 nan 0.000 0.432 322 F N 0.077 119.977 119.950 -0.084 0.000 2.065 322 F HA -0.255 4.270 4.527 -0.002 0.000 0.298 322 F C 2.085 177.774 175.800 -0.184 0.000 1.112 322 F CA 2.136 60.055 58.000 -0.136 0.000 1.212 322 F CB -0.611 38.268 39.000 -0.203 0.000 0.975 322 F HN 0.090 nan 8.300 nan 0.000 0.476 323 L N 0.012 121.069 121.223 -0.278 0.000 2.083 323 L HA -0.247 4.092 4.340 -0.002 0.000 0.209 323 L C 2.686 179.294 176.870 -0.437 0.000 1.083 323 L CA 1.779 56.349 54.840 -0.450 0.000 0.752 323 L CB -0.968 40.844 42.059 -0.411 0.000 0.899 323 L HN 0.320 nan 8.230 nan 0.000 0.433 324 Q N -0.139 119.468 119.800 -0.322 0.000 2.124 324 Q HA -0.236 4.103 4.340 -0.002 0.000 0.202 324 Q C 2.189 178.135 176.000 -0.090 0.000 0.977 324 Q CA 1.394 57.060 55.803 -0.229 0.000 0.850 324 Q CB 0.070 28.708 28.738 -0.167 0.000 0.901 324 Q HN 0.523 nan 8.270 nan 0.000 0.429 325 Q N 0.232 119.978 119.800 -0.091 0.000 2.119 325 Q HA -0.077 4.261 4.340 -0.002 0.000 0.201 325 Q C 2.295 178.279 176.000 -0.027 0.000 0.972 325 Q CA 0.897 56.685 55.803 -0.025 0.000 0.847 325 Q CB -0.184 28.578 28.738 0.041 0.000 0.903 325 Q HN 0.444 nan 8.270 nan 0.000 0.433 326 L N -0.738 120.397 121.223 -0.146 0.000 2.056 326 L HA -0.130 4.209 4.340 -0.002 0.000 0.207 326 L C 2.246 179.170 176.870 0.090 0.000 1.078 326 L CA 0.771 55.545 54.840 -0.110 0.000 0.749 326 L CB -0.471 41.408 42.059 -0.301 0.000 0.901 326 L HN 0.082 nan 8.230 nan 0.000 0.433 327 F N 0.878 120.741 119.950 -0.146 0.000 2.161 327 F HA -0.210 4.316 4.527 -0.002 0.000 0.300 327 F C 2.426 178.190 175.800 -0.060 0.000 1.089 327 F CA 1.224 59.170 58.000 -0.089 0.000 1.282 327 F CB -0.603 38.345 39.000 -0.087 0.000 1.010 327 F HN -0.031 nan 8.300 nan 0.000 0.485 328 K N -0.206 120.273 120.400 0.131 0.000 2.360 328 K HA -0.174 4.144 4.320 -0.002 0.000 0.201 328 K C 1.441 178.060 176.600 0.031 0.000 1.046 328 K CA 1.091 57.414 56.287 0.060 0.000 0.945 328 K CB -0.240 32.282 32.500 0.037 0.000 0.750 328 K HN 0.456 nan 8.250 nan 0.000 0.464 329 Q N -0.083 119.733 119.800 0.027 0.000 2.282 329 Q HA 0.209 4.548 4.340 -0.002 0.000 0.206 329 Q C -0.047 175.957 176.000 0.005 0.000 0.878 329 Q CA -0.015 55.796 55.803 0.014 0.000 0.944 329 Q CB 0.660 29.410 28.738 0.020 0.000 1.100 329 Q HN 0.223 nan 8.270 nan 0.000 0.509 330 I N 1.064 121.622 120.570 -0.020 0.000 2.392 330 I HA 0.144 4.313 4.170 -0.002 0.000 0.295 330 I C -0.100 175.988 176.117 -0.049 0.000 0.985 330 I CA -0.890 60.391 61.300 -0.032 0.000 1.221 330 I CB 1.336 39.239 38.000 -0.162 0.000 1.366 330 I HN -0.097 nan 8.210 nan 0.000 0.467 331 D N 8.636 129.033 120.400 -0.005 0.000 2.346 331 D HA 0.088 4.726 4.640 -0.002 0.000 0.260 331 D C -1.402 174.823 176.300 -0.125 0.000 1.252 331 D CA -1.829 52.151 54.000 -0.034 0.000 0.895 331 D CB 1.374 42.194 40.800 0.033 0.000 1.097 331 D HN 0.281 nan 8.370 nan 0.000 0.489 332 P HA -0.135 nan 4.420 nan 0.000 0.222 332 P C 1.049 178.281 177.300 -0.113 0.000 1.147 332 P CA 1.007 64.036 63.100 -0.117 0.000 0.790 332 P CB 0.013 31.674 31.700 -0.065 0.000 0.780 333 T N -4.254 110.247 114.554 -0.089 0.000 3.113 333 T HA 0.145 4.493 4.350 -0.002 0.000 0.256 333 T C 1.550 176.189 174.700 -0.102 0.000 1.131 333 T CA 0.556 62.611 62.100 -0.074 0.000 1.074 333 T CB -0.154 68.689 68.868 -0.041 0.000 0.944 333 T HN -0.030 nan 8.240 nan 0.000 0.516 334 K N 0.250 120.546 120.400 -0.173 0.000 2.365 334 K HA 0.545 4.864 4.320 -0.002 0.000 0.195 334 K C 0.188 176.513 176.600 -0.458 0.000 1.079 334 K CA 0.076 56.204 56.287 -0.266 0.000 0.979 334 K CB 0.861 33.210 32.500 -0.253 0.000 0.929 334 K HN 0.512 nan 8.250 nan 0.000 0.523 335 I N -0.356 119.937 120.570 -0.462 0.000 2.680 335 I HA 0.229 4.398 4.170 -0.002 0.000 0.291 335 I C -1.647 174.303 176.117 -0.280 0.000 1.244 335 I CA -0.580 60.466 61.300 -0.423 0.000 1.042 335 I CB 2.108 39.725 38.000 -0.639 0.000 1.277 335 I HN -0.138 nan 8.210 nan 0.000 0.423 336 S N 7.889 123.482 115.700 -0.180 0.000 2.422 336 S HA 0.763 5.232 4.470 -0.002 0.000 0.308 336 S C -1.084 173.472 174.600 -0.073 0.000 1.097 336 S CA -0.410 57.724 58.200 -0.111 0.000 1.099 336 S CB 0.271 63.434 63.200 -0.062 0.000 0.976 336 S HN 0.498 nan 8.310 nan 0.000 0.471 337 L N 4.558 125.748 121.223 -0.054 0.000 2.445 337 L HA 0.584 4.923 4.340 -0.002 0.000 0.262 337 L C -0.892 176.160 176.870 0.303 0.000 0.974 337 L CA -0.986 53.901 54.840 0.078 0.000 0.822 337 L CB 2.378 44.402 42.059 -0.058 0.000 1.339 337 L HN 0.746 nan 8.230 nan 0.000 0.409 338 N N 2.048 120.922 118.700 0.290 0.000 2.292 338 N HA 0.784 5.522 4.740 -0.002 0.000 0.303 338 N C -1.296 174.321 175.510 0.179 0.000 1.140 338 N CA -0.651 52.554 53.050 0.258 0.000 0.788 338 N CB 1.894 40.512 38.487 0.217 0.000 1.361 338 N HN 0.455 nan 8.380 nan 0.000 0.489 339 I N -0.411 120.147 120.570 -0.021 0.000 2.603 339 I HA 0.754 4.923 4.170 -0.002 0.000 0.300 339 I C 0.303 176.174 176.117 -0.411 0.000 1.017 339 I CA -1.093 60.067 61.300 -0.233 0.000 1.098 339 I CB 2.311 40.037 38.000 -0.455 0.000 1.279 339 I HN 0.778 nan 8.210 nan 0.000 0.437 340 G N 3.350 111.699 108.800 -0.752 0.000 2.667 340 G HA2 0.640 4.598 3.960 -0.002 0.000 0.298 340 G HA3 0.640 4.598 3.960 -0.002 0.000 0.298 340 G C -1.744 172.710 174.900 -0.744 0.000 1.377 340 G CA -0.415 43.796 45.100 -1.480 0.000 0.964 340 G HN 0.313 nan 8.290 nan 0.000 0.493 341 V N 1.457 121.081 119.914 -0.483 0.000 2.448 341 V HA 0.503 4.622 4.120 -0.002 0.000 0.295 341 V C -0.193 175.861 176.094 -0.066 0.000 1.025 341 V CA -0.648 61.555 62.300 -0.161 0.000 0.859 341 V CB 1.595 33.376 31.823 -0.071 0.000 0.988 341 V HN 0.588 nan 8.190 nan 0.000 0.431 342 V N 5.696 125.650 119.914 0.067 0.000 2.398 342 V HA 0.537 4.656 4.120 -0.002 0.000 0.286 342 V C -0.107 176.088 176.094 0.169 0.000 1.026 342 V CA -0.433 61.942 62.300 0.125 0.000 0.868 342 V CB 1.440 33.357 31.823 0.156 0.000 0.982 342 V HN 0.948 nan 8.190 nan 0.000 0.443 343 Q N 1.537 121.415 119.800 0.132 0.000 2.633 343 Q HA 0.710 5.048 4.340 -0.002 0.000 0.292 343 Q C -0.374 175.694 176.000 0.113 0.000 1.089 343 Q CA -0.833 55.054 55.803 0.141 0.000 0.811 343 Q CB 2.637 31.439 28.738 0.108 0.000 1.472 343 Q HN 0.890 nan 8.270 nan 0.000 0.464 344 T N -3.226 111.396 114.554 0.114 0.000 2.927 344 T HA 0.619 4.968 4.350 -0.002 0.000 0.286 344 T C 0.756 175.445 174.700 -0.018 0.000 1.040 344 T CA -0.153 61.980 62.100 0.055 0.000 1.010 344 T CB 1.276 70.217 68.868 0.122 0.000 1.177 344 T HN 0.625 nan 8.240 nan 0.000 0.546 345 A N -0.174 122.541 122.820 -0.175 0.000 1.972 345 A HA 0.008 4.327 4.320 -0.002 0.000 0.219 345 A C 1.909 179.406 177.584 -0.146 0.000 1.169 345 A CA 1.245 53.154 52.037 -0.213 0.000 0.635 345 A CB -1.366 17.424 19.000 -0.350 0.000 0.810 345 A HN 0.861 nan 8.150 nan 0.000 0.446 346 Y N 0.230 120.566 120.300 0.059 0.000 2.333 346 Y HA 0.185 4.734 4.550 -0.002 0.000 0.290 346 Y C 1.833 177.775 175.900 0.070 0.000 1.144 346 Y CA -0.312 57.825 58.100 0.061 0.000 1.228 346 Y CB -1.137 37.363 38.460 0.067 0.000 0.985 346 Y HN 0.295 nan 8.280 nan 0.000 0.542 347 A N 1.265 124.209 122.820 0.207 0.000 2.561 347 A HA -0.061 4.258 4.320 -0.002 0.000 0.234 347 A C 0.383 178.040 177.584 0.122 0.000 1.055 347 A CA -0.188 51.947 52.037 0.163 0.000 0.756 347 A CB -0.453 18.631 19.000 0.139 0.000 0.986 347 A HN 0.491 nan 8.150 nan 0.000 0.505 348 N N 1.064 119.834 118.700 0.117 0.000 2.454 348 N HA 0.254 4.993 4.740 -0.002 0.000 0.254 348 N C 1.434 176.974 175.510 0.050 0.000 1.228 348 N CA 1.150 54.256 53.050 0.093 0.000 0.900 348 N CB 0.744 39.302 38.487 0.118 0.000 1.089 348 N HN 0.591 nan 8.380 nan 0.000 0.449 349 G N 0.565 109.389 108.800 0.040 0.000 2.471 349 G HA2 -0.165 3.793 3.960 -0.002 0.000 0.219 349 G HA3 -0.165 3.793 3.960 -0.002 0.000 0.219 349 G C 1.179 176.068 174.900 -0.018 0.000 1.125 349 G CA 0.505 45.613 45.100 0.013 0.000 0.775 349 G HN 0.578 nan 8.290 nan 0.000 0.548 350 S N 1.152 116.846 115.700 -0.010 0.000 2.402 350 S HA -0.134 4.335 4.470 -0.002 0.000 0.229 350 S C 2.733 177.118 174.600 -0.359 0.000 1.021 350 S CA 1.445 59.615 58.200 -0.050 0.000 0.974 350 S CB -0.201 63.069 63.200 0.117 0.000 0.800 350 S HN 0.644 nan 8.310 nan 0.000 0.484 351 S N 1.690 117.129 115.700 -0.436 0.000 2.383 351 S HA -0.115 4.354 4.470 -0.002 0.000 0.227 351 S C 1.871 176.304 174.600 -0.278 0.000 1.026 351 S CA 1.471 59.259 58.200 -0.686 0.000 0.981 351 S CB -1.120 61.937 63.200 -0.239 0.000 0.818 351 S HN 0.442 nan 8.310 nan 0.000 0.472 352 T N 2.567 117.039 114.554 -0.136 0.000 2.652 352 T HA -0.062 4.287 4.350 -0.002 0.000 0.267 352 T C 1.808 176.471 174.700 -0.061 0.000 1.039 352 T CA 1.611 63.672 62.100 -0.065 0.000 1.153 352 T CB -0.328 68.521 68.868 -0.031 0.000 0.863 352 T HN 0.479 nan 8.240 nan 0.000 0.428 353 K N -0.123 120.245 120.400 -0.054 0.000 2.148 353 K HA -0.085 4.234 4.320 -0.002 0.000 0.204 353 K C 2.154 178.744 176.600 -0.017 0.000 1.050 353 K CA 1.013 57.283 56.287 -0.027 0.000 0.942 353 K CB -0.294 32.204 32.500 -0.002 0.000 0.724 353 K HN 0.395 nan 8.250 nan 0.000 0.446 354 Y N 1.664 121.863 120.300 -0.168 0.000 2.097 354 Y HA -0.274 4.275 4.550 -0.002 0.000 0.282 354 Y C 1.938 177.788 175.900 -0.082 0.000 1.152 354 Y CA 1.274 59.299 58.100 -0.125 0.000 1.136 354 Y CB -0.449 37.858 38.460 -0.255 0.000 0.975 354 Y HN -0.258 nan 8.280 nan 0.000 0.498 355 V N 0.692 120.482 119.914 -0.207 0.000 2.358 355 V HA -0.273 3.846 4.120 -0.002 0.000 0.246 355 V C 2.208 178.174 176.094 -0.214 0.000 1.047 355 V CA 2.331 64.476 62.300 -0.258 0.000 1.035 355 V CB -0.637 31.122 31.823 -0.108 0.000 0.658 355 V HN 0.421 nan 8.190 nan 0.000 0.452 356 E N -0.079 120.040 120.200 -0.136 0.000 2.046 356 E HA -0.176 4.173 4.350 -0.002 0.000 0.190 356 E C 1.886 178.428 176.600 -0.097 0.000 0.982 356 E CA 1.466 57.808 56.400 -0.097 0.000 0.800 356 E CB -0.084 29.581 29.700 -0.058 0.000 0.756 356 E HN 0.640 nan 8.360 nan 0.000 0.449 357 D N -0.193 120.150 120.400 -0.095 0.000 2.259 357 D HA -0.043 4.596 4.640 -0.002 0.000 0.216 357 D C 2.102 178.343 176.300 -0.099 0.000 0.961 357 D CA 0.619 54.575 54.000 -0.072 0.000 0.878 357 D CB 0.095 40.876 40.800 -0.031 0.000 1.009 357 D HN 0.029 nan 8.370 nan 0.000 0.490 358 V N 1.222 121.033 119.914 -0.171 0.000 2.379 358 V HA -0.052 4.067 4.120 -0.002 0.000 0.243 358 V C 2.489 178.432 176.094 -0.252 0.000 1.035 358 V CA 0.881 63.062 62.300 -0.198 0.000 1.035 358 V CB -0.293 31.382 31.823 -0.247 0.000 0.673 358 V HN 0.104 nan 8.190 nan 0.000 0.457 359 L N -0.696 120.299 121.223 -0.379 0.000 2.341 359 L HA 0.140 4.479 4.340 -0.002 0.000 0.214 359 L C 0.852 177.609 176.870 -0.187 0.000 1.115 359 L CA 0.232 54.897 54.840 -0.292 0.000 0.820 359 L CB -0.201 41.643 42.059 -0.359 0.000 0.944 359 L HN 0.246 nan 8.230 nan 0.000 0.452 360 K N 0.849 121.151 120.400 -0.163 0.000 3.125 360 K HA -0.133 4.186 4.320 -0.002 0.000 0.268 360 K C -0.523 176.013 176.600 -0.107 0.000 1.078 360 K CA 0.781 57.004 56.287 -0.106 0.000 0.775 360 K CB -2.123 30.332 32.500 -0.074 0.000 1.253 360 K HN 0.325 nan 8.250 nan 0.000 0.486 361 I N 1.883 122.370 120.570 -0.139 0.000 2.433 361 I HA 0.252 4.420 4.170 -0.002 0.000 0.292 361 I C -1.806 174.235 176.117 -0.127 0.000 1.001 361 I CA -2.388 58.822 61.300 -0.149 0.000 1.119 361 I CB 1.973 39.850 38.000 -0.204 0.000 1.289 361 I HN -0.147 nan 8.210 nan 0.000 0.438 362 P HA 0.086 nan 4.420 nan 0.000 0.268 362 P C -0.842 176.383 177.300 -0.125 0.000 1.205 362 P CA 0.000 63.069 63.100 -0.053 0.000 0.771 362 P CB 1.235 32.987 31.700 0.087 0.000 0.858 363 V N 4.886 124.772 119.914 -0.045 0.000 2.604 363 V HA 0.483 4.602 4.120 -0.002 0.000 0.305 363 V C 0.383 176.499 176.094 0.037 0.000 1.043 363 V CA -0.664 61.613 62.300 -0.038 0.000 0.888 363 V CB 2.062 33.868 31.823 -0.027 0.000 0.995 363 V HN 0.510 nan 8.190 nan 0.000 0.429 364 R N 1.643 122.180 120.500 0.062 0.000 2.670 364 R HA 0.577 4.915 4.340 -0.002 0.000 0.289 364 R C -1.136 175.210 176.300 0.076 0.000 0.965 364 R CA -0.411 55.752 56.100 0.105 0.000 0.899 364 R CB 1.787 32.206 30.300 0.198 0.000 1.173 364 R HN 0.763 nan 8.270 nan 0.000 0.456 365 C N 2.509 121.842 119.300 0.055 0.000 2.351 365 C HA 0.750 5.209 4.460 -0.002 0.000 0.326 365 C C 0.327 175.332 174.990 0.024 0.000 1.272 365 C CA -0.013 59.026 59.018 0.035 0.000 1.650 365 C CB 0.436 28.181 27.740 0.008 0.000 2.257 365 C HN 0.909 nan 8.230 nan 0.000 0.505 366 T N 3.990 118.561 114.554 0.028 0.000 2.916 366 T HA 0.759 5.108 4.350 -0.002 0.000 0.292 366 T C -3.009 171.677 174.700 -0.024 0.000 1.064 366 T CA -1.443 60.660 62.100 0.006 0.000 1.011 366 T CB 1.672 70.578 68.868 0.063 0.000 1.152 366 T HN 0.601 nan 8.240 nan 0.000 0.510 367 P HA 0.180 nan 4.420 nan 0.000 0.271 367 P C -0.075 177.263 177.300 0.063 0.000 1.218 367 P CA -0.125 62.924 63.100 -0.086 0.000 0.780 367 P CB 0.014 31.591 31.700 -0.206 0.000 0.901 368 T N 1.088 115.701 114.554 0.098 0.000 2.923 368 T HA 0.327 4.675 4.350 -0.002 0.000 0.309 368 T C 0.739 175.593 174.700 0.257 0.000 1.059 368 T CA 1.539 63.763 62.100 0.207 0.000 1.133 368 T CB -0.586 68.453 68.868 0.285 0.000 1.053 368 T HN 0.909 nan 8.240 nan 0.000 0.530 369 G N 1.488 110.422 108.800 0.224 0.000 2.873 369 G HA2 0.074 4.033 3.960 -0.002 0.000 0.507 369 G HA3 0.074 4.033 3.960 -0.002 0.000 0.507 369 G C 0.329 175.297 174.900 0.114 0.000 1.440 369 G CA -0.519 44.677 45.100 0.159 0.000 1.016 369 G HN 0.582 nan 8.290 nan 0.000 0.615 370 V N 2.304 122.285 119.914 0.111 0.000 2.324 370 V HA -0.231 3.888 4.120 -0.002 0.000 0.250 370 V C 3.006 179.097 176.094 -0.006 0.000 1.060 370 V CA 2.801 65.171 62.300 0.116 0.000 1.042 370 V CB -0.474 31.476 31.823 0.210 0.000 0.650 370 V HN 0.841 nan 8.190 nan 0.000 0.450 371 K N -0.540 119.807 120.400 -0.089 0.000 2.103 371 K HA -0.212 4.106 4.320 -0.002 0.000 0.207 371 K C 2.127 178.654 176.600 -0.121 0.000 1.048 371 K CA 1.689 57.877 56.287 -0.164 0.000 0.930 371 K CB -0.265 32.058 32.500 -0.296 0.000 0.716 371 K HN 0.601 nan 8.250 nan 0.000 0.444 372 H N -0.135 118.952 119.070 0.028 0.000 2.372 372 H HA 0.016 4.570 4.556 -0.002 0.000 0.301 372 H C 2.095 177.435 175.328 0.020 0.000 1.065 372 H CA 1.459 57.524 56.048 0.029 0.000 1.364 372 H CB -0.223 29.549 29.762 0.017 0.000 1.406 372 H HN 0.150 nan 8.280 nan 0.000 0.521 373 L N 0.232 121.502 121.223 0.079 0.000 2.042 373 L HA -0.209 4.130 4.340 -0.002 0.000 0.210 373 L C 2.765 179.413 176.870 -0.371 0.000 1.076 373 L CA 1.443 56.238 54.840 -0.074 0.000 0.749 373 L CB -0.557 41.476 42.059 -0.043 0.000 0.893 373 L HN 0.377 nan 8.230 nan 0.000 0.432 374 H N -0.753 117.954 119.070 -0.605 0.000 2.326 374 H HA -0.224 4.330 4.556 -0.002 0.000 0.301 374 H C 2.276 177.481 175.328 -0.204 0.000 1.081 374 H CA 1.948 57.603 56.048 -0.654 0.000 1.334 374 H CB -0.133 29.376 29.762 -0.421 0.000 1.385 374 H HN 0.405 nan 8.280 nan 0.000 0.504 375 H N 0.590 119.666 119.070 0.009 0.000 2.352 375 H HA -0.142 4.413 4.556 -0.002 0.000 0.299 375 H C 2.106 177.415 175.328 -0.031 0.000 1.097 375 H CA 1.993 58.063 56.048 0.036 0.000 1.311 375 H CB 0.148 29.958 29.762 0.081 0.000 1.377 375 H HN 0.395 nan 8.280 nan 0.000 0.504 376 E N 0.773 121.022 120.200 0.082 0.000 2.106 376 E HA -0.038 4.311 4.350 -0.002 0.000 0.192 376 E C 2.245 178.880 176.600 0.058 0.000 0.984 376 E CA 1.263 57.704 56.400 0.068 0.000 0.806 376 E CB -0.475 29.307 29.700 0.137 0.000 0.750 376 E HN 0.471 nan 8.360 nan 0.000 0.458 377 A N 0.700 123.517 122.820 -0.004 0.000 2.070 377 A HA -0.172 4.147 4.320 -0.002 0.000 0.220 377 A C 1.791 179.404 177.584 0.048 0.000 1.159 377 A CA 1.460 53.551 52.037 0.090 0.000 0.656 377 A CB -0.523 18.476 19.000 -0.001 0.000 0.800 377 A HN 0.364 nan 8.150 nan 0.000 0.453 378 E N 0.090 120.201 120.200 -0.147 0.000 2.482 378 E HA -0.059 4.290 4.350 -0.002 0.000 0.196 378 E C 0.468 176.974 176.600 -0.158 0.000 1.047 378 E CA 0.137 56.438 56.400 -0.165 0.000 0.869 378 E CB -0.073 29.478 29.700 -0.249 0.000 0.836 378 E HN 0.494 nan 8.360 nan 0.000 0.520 379 N N 0.134 118.701 118.700 -0.221 0.000 2.449 379 N HA 0.057 4.796 4.740 -0.002 0.000 0.191 379 N C -0.646 174.423 175.510 -0.735 0.000 1.161 379 N CA 0.537 53.311 53.050 -0.460 0.000 0.863 379 N CB 0.219 38.367 38.487 -0.566 0.000 0.980 379 N HN 0.024 nan 8.380 nan 0.000 0.458 380 F N -0.689 119.228 119.950 -0.054 0.000 2.620 380 F HA 0.330 4.856 4.527 -0.002 0.000 0.320 380 F C 1.337 177.119 175.800 -0.029 0.000 1.069 380 F CA -1.128 56.850 58.000 -0.037 0.000 0.953 380 F CB 1.200 40.174 39.000 -0.044 0.000 1.322 380 F HN -0.261 nan 8.300 nan 0.000 0.479 381 D N 0.677 121.193 120.400 0.194 0.000 2.144 381 D HA 0.037 4.676 4.640 -0.002 0.000 0.200 381 D C 0.298 176.635 176.300 0.062 0.000 0.978 381 D CA 1.821 55.900 54.000 0.131 0.000 0.833 381 D CB 0.412 41.305 40.800 0.155 0.000 0.961 381 D HN 0.190 nan 8.370 nan 0.000 0.470 382 I N 0.326 120.897 120.570 0.002 0.000 2.497 382 I HA 0.350 4.518 4.170 -0.002 0.000 0.284 382 I C -0.069 175.962 176.117 -0.143 0.000 1.060 382 I CA -0.731 60.410 61.300 -0.264 0.000 1.071 382 I CB 2.401 40.137 38.000 -0.439 0.000 1.216 382 I HN -0.239 nan 8.210 nan 0.000 0.442 383 G N 5.729 114.482 108.800 -0.079 0.000 2.417 383 G HA2 0.612 4.570 3.960 -0.002 0.000 0.320 383 G HA3 0.612 4.570 3.960 -0.002 0.000 0.320 383 G C -0.843 174.089 174.900 0.054 0.000 1.204 383 G CA -0.387 44.714 45.100 0.002 0.000 0.923 383 G HN 0.291 nan 8.290 nan 0.000 0.466 384 V N 3.180 123.121 119.914 0.045 0.000 2.427 384 V HA 0.612 4.731 4.120 -0.002 0.000 0.286 384 V C -0.701 175.553 176.094 0.266 0.000 1.034 384 V CA -0.591 61.800 62.300 0.151 0.000 0.893 384 V CB 0.490 32.423 31.823 0.184 0.000 0.982 384 V HN 0.761 nan 8.190 nan 0.000 0.452 385 Y N 3.258 123.657 120.300 0.164 0.000 2.401 385 Y HA 0.830 5.379 4.550 -0.002 0.000 0.330 385 Y C -1.819 174.110 175.900 0.049 0.000 1.071 385 Y CA -1.803 56.377 58.100 0.134 0.000 1.049 385 Y CB 1.277 39.766 38.460 0.049 0.000 1.239 385 Y HN 0.384 nan 8.280 nan 0.000 0.437 386 F N 1.864 121.939 119.950 0.209 0.000 2.591 386 F HA 0.494 5.020 4.527 -0.002 0.000 0.309 386 F C -0.226 175.710 175.800 0.227 0.000 1.098 386 F CA -0.908 57.194 58.000 0.170 0.000 0.937 386 F CB 2.516 41.608 39.000 0.154 0.000 1.250 386 F HN 0.580 nan 8.300 nan 0.000 0.447 387 E N 0.924 121.360 120.200 0.392 0.000 2.283 387 E HA 0.502 4.851 4.350 -0.002 0.000 0.267 387 E C 0.396 177.199 176.600 0.338 0.000 1.045 387 E CA -0.280 56.324 56.400 0.340 0.000 0.884 387 E CB 1.537 31.427 29.700 0.316 0.000 1.106 387 E HN 0.736 nan 8.360 nan 0.000 0.408 388 A N 2.571 125.553 122.820 0.270 0.000 1.978 388 A HA -0.242 4.077 4.320 -0.002 0.000 0.220 388 A C 1.628 179.346 177.584 0.223 0.000 1.170 388 A CA 2.026 54.199 52.037 0.226 0.000 0.636 388 A CB -0.772 18.333 19.000 0.175 0.000 0.810 388 A HN 0.707 nan 8.150 nan 0.000 0.448 389 N N -0.860 117.979 118.700 0.232 0.000 2.609 389 N HA 0.196 4.935 4.740 -0.002 0.000 0.190 389 N C 1.001 176.683 175.510 0.286 0.000 1.157 389 N CA 1.393 54.583 53.050 0.232 0.000 0.918 389 N CB -0.577 38.045 38.487 0.226 0.000 0.978 389 N HN 0.898 nan 8.380 nan 0.000 0.448 390 G N -1.255 107.755 108.800 0.350 0.000 2.176 390 G HA2 -0.288 3.670 3.960 -0.002 0.000 0.232 390 G HA3 -0.288 3.670 3.960 -0.002 0.000 0.232 390 G C -0.469 174.718 174.900 0.478 0.000 0.986 390 G CA 0.194 45.545 45.100 0.419 0.000 0.643 390 G HN 0.756 nan 8.290 nan 0.000 0.522 391 H N 0.731 119.970 119.070 0.280 0.000 2.604 391 H HA 0.626 5.181 4.556 -0.002 0.000 0.306 391 H C 0.592 175.876 175.328 -0.073 0.000 1.075 391 H CA 1.212 57.336 56.048 0.127 0.000 1.357 391 H CB 0.869 30.707 29.762 0.127 0.000 1.426 391 H HN 1.004 nan 8.280 nan 0.000 0.470 392 G N 2.142 110.422 108.800 -0.866 0.000 2.315 392 G HA2 0.412 4.371 3.960 -0.002 0.000 0.294 392 G HA3 0.412 4.371 3.960 -0.002 0.000 0.294 392 G C -1.097 172.827 174.900 -1.627 0.000 1.300 392 G CA -0.100 44.082 45.100 -1.530 0.000 0.843 392 G HN 0.817 nan 8.290 nan 0.000 0.527 393 T N -2.551 110.993 114.554 -1.684 0.000 2.669 393 T HA 0.562 4.911 4.350 -0.002 0.000 0.302 393 T C -1.860 172.514 174.700 -0.544 0.000 1.659 393 T CA 0.297 61.921 62.100 -0.793 0.000 0.979 393 T CB 1.238 69.809 68.868 -0.496 0.000 1.895 393 T HN 1.319 nan 8.240 nan 0.000 0.466 394 V N 2.776 122.560 119.914 -0.216 0.000 2.588 394 V HA 0.680 4.799 4.120 -0.002 0.000 0.304 394 V C -0.100 176.034 176.094 0.067 0.000 1.042 394 V CA -0.792 61.481 62.300 -0.044 0.000 0.877 394 V CB 1.181 33.051 31.823 0.078 0.000 0.996 394 V HN 0.797 nan 8.190 nan 0.000 0.425 395 I N 0.378 121.007 120.570 0.098 0.000 2.603 395 I HA 0.754 4.923 4.170 -0.002 0.000 0.300 395 I C -1.423 174.786 176.117 0.152 0.000 1.017 395 I CA -0.562 60.863 61.300 0.208 0.000 1.098 395 I CB 2.072 40.181 38.000 0.182 0.000 1.279 395 I HN 0.346 nan 8.210 nan 0.000 0.437 396 F N 3.025 123.046 119.950 0.118 0.000 2.482 396 F HA 0.378 4.904 4.527 -0.002 0.000 0.331 396 F C 0.531 176.397 175.800 0.110 0.000 1.115 396 F CA -0.640 57.440 58.000 0.133 0.000 0.955 396 F CB 1.389 40.483 39.000 0.157 0.000 1.136 396 F HN 0.587 nan 8.300 nan 0.000 0.452 397 N N 4.783 123.625 118.700 0.237 0.000 2.483 397 N HA 0.045 4.784 4.740 -0.002 0.000 0.264 397 N C -1.976 173.644 175.510 0.182 0.000 1.197 397 N CA -1.019 52.124 53.050 0.157 0.000 0.927 397 N CB 1.482 40.031 38.487 0.105 0.000 1.065 397 N HN 0.236 nan 8.380 nan 0.000 0.461 398 P HA -0.187 nan 4.420 nan 0.000 0.215 398 P C 0.949 178.313 177.300 0.106 0.000 1.163 398 P CA 1.483 64.650 63.100 0.111 0.000 0.894 398 P CB 0.232 31.974 31.700 0.069 0.000 0.791 399 E N -0.334 119.918 120.200 0.087 0.000 2.110 399 E HA -0.156 4.192 4.350 -0.002 0.000 0.193 399 E C 1.929 178.592 176.600 0.105 0.000 0.988 399 E CA 1.624 58.070 56.400 0.077 0.000 0.804 399 E CB -1.146 28.585 29.700 0.052 0.000 0.745 399 E HN 0.089 nan 8.360 nan 0.000 0.458 400 A N 0.542 123.444 122.820 0.135 0.000 1.898 400 A HA -0.190 4.129 4.320 -0.002 0.000 0.216 400 A C 2.220 179.944 177.584 0.234 0.000 1.181 400 A CA 1.709 53.849 52.037 0.170 0.000 0.620 400 A CB -0.665 18.454 19.000 0.199 0.000 0.819 400 A HN 0.413 nan 8.150 nan 0.000 0.442 401 E N -0.244 120.122 120.200 0.277 0.000 2.110 401 E HA -0.220 4.129 4.350 -0.002 0.000 0.193 401 E C 2.048 178.832 176.600 0.307 0.000 0.988 401 E CA 1.415 57.999 56.400 0.307 0.000 0.804 401 E CB -0.098 29.739 29.700 0.229 0.000 0.745 401 E HN 0.623 nan 8.360 nan 0.000 0.458 402 K N 0.608 121.122 120.400 0.191 0.000 2.057 402 K HA -0.160 4.159 4.320 -0.002 0.000 0.206 402 K C 1.994 178.703 176.600 0.181 0.000 1.050 402 K CA 1.327 57.709 56.287 0.157 0.000 0.935 402 K CB 0.110 32.661 32.500 0.086 0.000 0.715 402 K HN -0.026 nan 8.250 nan 0.000 0.439 403 K N 0.453 120.940 120.400 0.144 0.000 2.057 403 K HA -0.104 4.215 4.320 -0.002 0.000 0.207 403 K C 2.109 178.789 176.600 0.134 0.000 1.049 403 K CA 1.443 57.795 56.287 0.109 0.000 0.931 403 K CB -0.140 32.393 32.500 0.055 0.000 0.714 403 K HN 0.198 nan 8.250 nan 0.000 0.440 404 I N 0.071 120.733 120.570 0.153 0.000 2.226 404 I HA -0.258 3.910 4.170 -0.002 0.000 0.245 404 I C 1.806 177.933 176.117 0.018 0.000 1.100 404 I CA 1.399 62.754 61.300 0.092 0.000 1.374 404 I CB -0.171 37.882 38.000 0.090 0.000 1.057 404 I HN 0.040 nan 8.210 nan 0.000 0.413 405 F N 0.486 120.466 119.950 0.049 0.000 2.615 405 F HA -0.099 4.427 4.527 -0.001 0.000 0.297 405 F C 1.933 177.754 175.800 0.036 0.000 1.124 405 F CA 0.872 58.887 58.000 0.026 0.000 1.451 405 F CB -0.180 38.821 39.000 0.003 0.000 1.103 405 F HN 0.065 nan 8.300 nan 0.000 0.569 406 D N -1.567 118.958 120.400 0.210 0.000 2.333 406 D HA -0.104 4.535 4.640 -0.002 0.000 0.208 406 D C 0.209 176.602 176.300 0.154 0.000 0.984 406 D CA 0.398 54.488 54.000 0.151 0.000 0.873 406 D CB -0.232 40.644 40.800 0.126 0.000 0.935 406 D HN 0.107 nan 8.370 nan 0.000 0.521 407 Y N 2.559 122.858 120.300 -0.002 0.000 2.537 407 Y HA 0.149 4.697 4.550 -0.002 0.000 0.339 407 Y C -0.101 175.775 175.900 -0.040 0.000 1.066 407 Y CA -0.472 57.610 58.100 -0.030 0.000 1.357 407 Y CB 0.100 38.526 38.460 -0.056 0.000 1.175 407 Y HN -0.352 nan 8.280 nan 0.000 0.525 408 K N 8.676 128.879 120.400 -0.330 0.000 2.464 408 K HA 0.347 4.666 4.320 -0.002 0.000 0.252 408 K C -2.528 173.720 176.600 -0.586 0.000 1.000 408 K CA -1.764 54.291 56.287 -0.387 0.000 0.951 408 K CB 0.990 33.398 32.500 -0.153 0.000 1.183 408 K HN 0.482 nan 8.250 nan 0.000 0.445 409 P HA -0.043 nan 4.420 nan 0.000 0.268 409 P C -0.040 177.115 177.300 -0.242 0.000 1.208 409 P CA -0.076 62.692 63.100 -0.554 0.000 0.777 409 P CB 0.474 31.920 31.700 -0.424 0.000 0.875 410 N N 0.779 119.401 118.700 -0.131 0.000 2.280 410 N HA -0.025 4.714 4.740 -0.002 0.000 0.192 410 N C -0.161 175.315 175.510 -0.056 0.000 1.109 410 N CA -0.371 52.636 53.050 -0.071 0.000 0.855 410 N CB -0.047 38.422 38.487 -0.030 0.000 0.974 410 N HN 0.359 nan 8.380 nan 0.000 0.482 411 N N 0.317 118.979 118.700 -0.064 0.000 2.357 411 N HA 0.046 4.785 4.740 -0.002 0.000 0.284 411 N C -0.500 174.977 175.510 -0.055 0.000 1.236 411 N CA -0.442 52.580 53.050 -0.046 0.000 0.774 411 N CB 2.097 40.567 38.487 -0.029 0.000 1.534 411 N HN -0.238 nan 8.380 nan 0.000 0.478 412 D N 0.305 120.679 120.400 -0.043 0.000 2.117 412 D HA -0.094 4.545 4.640 -0.002 0.000 0.197 412 D C 1.145 177.423 176.300 -0.037 0.000 0.987 412 D CA 1.398 55.374 54.000 -0.041 0.000 0.829 412 D CB 0.143 40.924 40.800 -0.032 0.000 0.961 412 D HN 0.451 nan 8.370 nan 0.000 0.460 413 N N 0.394 119.078 118.700 -0.028 0.000 2.069 413 N HA -0.145 4.593 4.740 -0.002 0.000 0.191 413 N C 1.700 177.199 175.510 -0.019 0.000 1.031 413 N CA 0.906 53.946 53.050 -0.018 0.000 0.852 413 N CB -0.241 38.238 38.487 -0.013 0.000 1.018 413 N HN 0.450 nan 8.380 nan 0.000 0.423 414 E N 0.698 120.880 120.200 -0.029 0.000 2.106 414 E HA -0.059 4.290 4.350 -0.002 0.000 0.192 414 E C 1.975 178.528 176.600 -0.078 0.000 0.984 414 E CA 0.912 57.292 56.400 -0.034 0.000 0.806 414 E CB -0.055 29.628 29.700 -0.029 0.000 0.750 414 E HN 0.340 nan 8.360 nan 0.000 0.458 415 A N 1.548 124.308 122.820 -0.100 0.000 1.933 415 A HA -0.236 4.083 4.320 -0.002 0.000 0.218 415 A C 1.929 179.464 177.584 -0.082 0.000 1.175 415 A CA 1.475 53.440 52.037 -0.120 0.000 0.628 415 A CB -0.248 18.690 19.000 -0.103 0.000 0.814 415 A HN 0.052 nan 8.150 nan 0.000 0.444 416 K N -0.490 119.882 120.400 -0.045 0.000 2.031 416 K HA 0.013 4.332 4.320 -0.002 0.000 0.205 416 K C 2.374 178.967 176.600 -0.012 0.000 1.049 416 K CA 1.005 57.283 56.287 -0.015 0.000 0.939 416 K CB -0.315 32.194 32.500 0.015 0.000 0.717 416 K HN 0.420 nan 8.250 nan 0.000 0.438 417 A N 1.474 124.286 122.820 -0.012 0.000 1.902 417 A HA -0.176 4.143 4.320 -0.002 0.000 0.217 417 A C 2.119 179.658 177.584 -0.076 0.000 1.181 417 A CA 1.301 53.318 52.037 -0.033 0.000 0.623 417 A CB -0.458 18.533 19.000 -0.016 0.000 0.818 417 A HN 0.233 nan 8.150 nan 0.000 0.443 418 I N -0.391 120.134 120.570 -0.075 0.000 2.315 418 I HA -0.159 4.010 4.170 -0.002 0.000 0.248 418 I C 2.229 178.257 176.117 -0.148 0.000 1.117 418 I CA 1.798 63.041 61.300 -0.096 0.000 1.404 418 I CB -0.218 37.722 38.000 -0.099 0.000 1.071 418 I HN 0.365 nan 8.210 nan 0.000 0.419 419 K N -0.337 119.986 120.400 -0.128 0.000 2.097 419 K HA -0.109 4.209 4.320 -0.002 0.000 0.205 419 K C 1.997 178.538 176.600 -0.098 0.000 1.050 419 K CA 1.493 57.704 56.287 -0.127 0.000 0.938 419 K CB 0.021 32.475 32.500 -0.078 0.000 0.718 419 K HN 0.230 nan 8.250 nan 0.000 0.442 420 V N 1.501 121.371 119.914 -0.073 0.000 2.358 420 V HA -0.230 3.888 4.120 -0.002 0.000 0.246 420 V C 2.228 178.311 176.094 -0.018 0.000 1.047 420 V CA 1.354 63.623 62.300 -0.052 0.000 1.035 420 V CB -0.376 31.359 31.823 -0.147 0.000 0.658 420 V HN 0.340 nan 8.190 nan 0.000 0.452 421 L N 0.001 121.181 121.223 -0.071 0.000 2.046 421 L HA -0.208 4.131 4.340 -0.002 0.000 0.208 421 L C 2.475 179.333 176.870 -0.020 0.000 1.077 421 L CA 1.935 56.787 54.840 0.019 0.000 0.747 421 L CB -0.690 41.378 42.059 0.016 0.000 0.896 421 L HN 0.361 nan 8.230 nan 0.000 0.432 422 Q N -0.739 118.920 119.800 -0.236 0.000 2.020 422 Q HA -0.200 4.138 4.340 -0.002 0.000 0.202 422 Q C 2.033 177.929 176.000 -0.173 0.000 0.982 422 Q CA 1.806 57.286 55.803 -0.538 0.000 0.838 422 Q CB -0.327 27.831 28.738 -0.966 0.000 0.899 422 Q HN 0.581 nan 8.270 nan 0.000 0.423 423 N N 0.049 118.708 118.700 -0.067 0.000 2.244 423 N HA -0.131 4.608 4.740 -0.002 0.000 0.183 423 N C 1.547 177.085 175.510 0.045 0.000 1.016 423 N CA 0.786 53.846 53.050 0.018 0.000 0.866 423 N CB -0.163 38.339 38.487 0.025 0.000 0.980 423 N HN 0.154 nan 8.380 nan 0.000 0.430 424 F N 2.463 122.394 119.950 -0.032 0.000 2.171 424 F HA -0.161 4.365 4.527 -0.002 0.000 0.300 424 F C 2.597 178.368 175.800 -0.048 0.000 1.090 424 F CA 1.320 59.336 58.000 0.026 0.000 1.293 424 F CB -0.424 38.701 39.000 0.209 0.000 1.013 424 F HN 0.007 nan 8.300 nan 0.000 0.486 425 S N -0.904 114.657 115.700 -0.233 0.000 2.474 425 S HA -0.149 4.320 4.470 -0.002 0.000 0.235 425 S C 1.641 176.042 174.600 -0.332 0.000 0.997 425 S CA 0.821 58.637 58.200 -0.640 0.000 0.949 425 S CB -0.360 62.157 63.200 -1.137 0.000 0.766 425 S HN 0.488 nan 8.310 nan 0.000 0.517 426 Q N 0.010 119.686 119.800 -0.206 0.000 2.391 426 Q HA 0.332 4.670 4.340 -0.002 0.000 0.211 426 Q C 1.929 177.794 176.000 -0.225 0.000 0.908 426 Q CA 0.292 55.980 55.803 -0.191 0.000 0.920 426 Q CB -0.359 28.319 28.738 -0.099 0.000 1.056 426 Q HN 0.545 nan 8.270 nan 0.000 0.523 427 L N 0.354 121.431 121.223 -0.243 0.000 2.102 427 L HA 0.157 4.496 4.340 -0.002 0.000 0.202 427 L C 0.782 177.461 176.870 -0.318 0.000 1.076 427 L CA 0.766 55.459 54.840 -0.245 0.000 0.761 427 L CB -0.199 41.752 42.059 -0.179 0.000 0.921 427 L HN 0.071 nan 8.230 nan 0.000 0.444 428 I N 1.013 121.281 120.570 -0.503 0.000 2.588 428 I HA 0.027 4.196 4.170 -0.002 0.000 0.283 428 I C 0.296 176.287 176.117 -0.209 0.000 1.119 428 I CA 0.147 61.176 61.300 -0.452 0.000 1.419 428 I CB 0.067 37.637 38.000 -0.717 0.000 1.394 428 I HN 0.248 nan 8.210 nan 0.000 0.562 429 N N 6.432 125.059 118.700 -0.121 0.000 2.402 429 N HA 0.077 4.816 4.740 -0.002 0.000 0.252 429 N C 0.342 175.878 175.510 0.044 0.000 1.118 429 N CA 0.284 53.340 53.050 0.009 0.000 0.945 429 N CB 0.656 39.154 38.487 0.019 0.000 1.147 429 N HN 0.651 nan 8.380 nan 0.000 0.495 430 Q N 1.396 121.291 119.800 0.159 0.000 2.435 430 Q HA -0.014 4.324 4.340 -0.002 0.000 0.207 430 Q C 0.907 176.994 176.000 0.145 0.000 0.956 430 Q CA 0.879 56.787 55.803 0.176 0.000 0.917 430 Q CB 0.399 29.292 28.738 0.258 0.000 0.997 430 Q HN 0.595 nan 8.270 nan 0.000 0.497 431 T N -0.129 114.494 114.554 0.114 0.000 2.809 431 T HA 0.040 4.389 4.350 -0.002 0.000 0.260 431 T C 0.592 175.287 174.700 -0.008 0.000 1.039 431 T CA 0.668 62.779 62.100 0.019 0.000 1.141 431 T CB 0.358 69.221 68.868 -0.008 0.000 0.869 431 T HN 0.074 nan 8.240 nan 0.000 0.437 432 V N -0.419 119.465 119.914 -0.050 0.000 3.204 432 V HA 0.658 4.777 4.120 -0.002 0.000 0.298 432 V C -0.794 175.204 176.094 -0.160 0.000 1.328 432 V CA -0.912 61.302 62.300 -0.143 0.000 1.035 432 V CB 1.674 33.247 31.823 -0.417 0.000 1.095 432 V HN 0.401 nan 8.190 nan 0.000 0.442 433 G N 2.229 110.880 108.800 -0.248 0.000 2.225 433 G HA2 0.388 4.347 3.960 -0.002 0.000 0.245 433 G HA3 0.388 4.347 3.960 -0.002 0.000 0.245 433 G C -0.611 174.224 174.900 -0.109 0.000 1.249 433 G CA 0.608 45.478 45.100 -0.384 0.000 0.919 433 G HN 0.770 nan 8.290 nan 0.000 0.486 434 D N 1.567 121.912 120.400 -0.093 0.000 2.575 434 D HA 0.454 5.093 4.640 -0.002 0.000 0.250 434 D C 0.949 177.216 176.300 -0.054 0.000 1.279 434 D CA -0.097 53.868 54.000 -0.058 0.000 0.925 434 D CB 1.490 42.271 40.800 -0.032 0.000 1.261 434 D HN 0.305 nan 8.370 nan 0.000 0.567 435 A N 4.309 127.052 122.820 -0.128 0.000 1.902 435 A HA -0.123 4.196 4.320 -0.002 0.000 0.217 435 A C 2.161 179.564 177.584 -0.301 0.000 1.181 435 A CA 1.045 52.952 52.037 -0.217 0.000 0.623 435 A CB -0.418 18.288 19.000 -0.490 0.000 0.818 435 A HN 0.730 nan 8.150 nan 0.000 0.443 436 I N -0.907 119.431 120.570 -0.388 0.000 2.202 436 I HA -0.201 3.968 4.170 -0.002 0.000 0.242 436 I C 2.871 178.958 176.117 -0.050 0.000 1.091 436 I CA 1.493 62.682 61.300 -0.186 0.000 1.368 436 I CB -0.278 37.659 38.000 -0.105 0.000 1.058 436 I HN 0.439 nan 8.210 nan 0.000 0.410 437 S N 0.683 116.347 115.700 -0.060 0.000 2.368 437 S HA -0.230 4.239 4.470 -0.002 0.000 0.225 437 S C 1.727 176.332 174.600 0.008 0.000 1.030 437 S CA 1.874 60.033 58.200 -0.069 0.000 0.999 437 S CB -0.305 62.842 63.200 -0.087 0.000 0.844 437 S HN 0.354 nan 8.310 nan 0.000 0.459 438 D N 0.982 121.431 120.400 0.081 0.000 2.144 438 D HA -0.072 4.567 4.640 -0.002 0.000 0.199 438 D C 1.883 178.354 176.300 0.285 0.000 0.984 438 D CA 0.887 55.035 54.000 0.247 0.000 0.834 438 D CB -0.536 40.481 40.800 0.361 0.000 0.955 438 D HN 0.381 nan 8.370 nan 0.000 0.465 439 L N 0.636 121.996 121.223 0.229 0.000 2.017 439 L HA -0.093 4.246 4.340 -0.002 0.000 0.208 439 L C 2.160 179.147 176.870 0.194 0.000 1.073 439 L CA 1.407 56.396 54.840 0.248 0.000 0.745 439 L CB -0.621 41.631 42.059 0.322 0.000 0.894 439 L HN 0.012 nan 8.230 nan 0.000 0.432 440 L N -0.644 120.659 121.223 0.134 0.000 2.083 440 L HA -0.195 4.144 4.340 -0.002 0.000 0.209 440 L C 2.661 179.709 176.870 0.297 0.000 1.083 440 L CA 1.158 56.102 54.840 0.173 0.000 0.752 440 L CB -0.978 41.117 42.059 0.060 0.000 0.899 440 L HN 0.415 nan 8.230 nan 0.000 0.433 441 A N -0.227 122.720 122.820 0.210 0.000 1.877 441 A HA -0.152 4.167 4.320 -0.002 0.000 0.216 441 A C 2.344 180.123 177.584 0.326 0.000 1.186 441 A CA 1.741 53.916 52.037 0.230 0.000 0.620 441 A CB -0.821 18.219 19.000 0.066 0.000 0.822 441 A HN 0.177 nan 8.150 nan 0.000 0.443 442 V N 0.242 120.364 119.914 0.347 0.000 2.287 442 V HA -0.287 3.832 4.120 -0.002 0.000 0.248 442 V C 2.605 178.718 176.094 0.032 0.000 1.053 442 V CA 2.095 64.456 62.300 0.102 0.000 1.027 442 V CB -0.803 31.062 31.823 0.070 0.000 0.646 442 V HN 0.577 nan 8.190 nan 0.000 0.447 443 L N -0.967 120.342 121.223 0.143 0.000 2.042 443 L HA -0.202 4.136 4.340 -0.002 0.000 0.210 443 L C 2.415 179.377 176.870 0.153 0.000 1.076 443 L CA 1.507 56.451 54.840 0.173 0.000 0.749 443 L CB -0.525 41.692 42.059 0.263 0.000 0.893 443 L HN 0.308 nan 8.230 nan 0.000 0.432 444 I N -0.945 119.691 120.570 0.110 0.000 2.439 444 I HA -0.172 3.996 4.170 -0.002 0.000 0.251 444 I C 2.161 178.225 176.117 -0.089 0.000 1.139 444 I CA 1.119 62.355 61.300 -0.108 0.000 1.438 444 I CB 0.031 37.817 38.000 -0.357 0.000 1.085 444 I HN -0.111 nan 8.210 nan 0.000 0.427 445 V N 0.393 120.173 119.914 -0.223 0.000 2.323 445 V HA -0.209 3.910 4.120 -0.002 0.000 0.244 445 V C 2.598 178.596 176.094 -0.159 0.000 1.041 445 V CA 1.777 63.813 62.300 -0.440 0.000 1.025 445 V CB -0.792 30.675 31.823 -0.594 0.000 0.656 445 V HN 0.440 nan 8.190 nan 0.000 0.451 446 V N -1.532 118.292 119.914 -0.151 0.000 2.594 446 V HA -0.271 3.848 4.120 -0.002 0.000 0.253 446 V C 2.332 178.435 176.094 0.016 0.000 1.069 446 V CA 2.386 64.624 62.300 -0.103 0.000 1.082 446 V CB -1.182 30.582 31.823 -0.099 0.000 0.680 446 V HN 0.712 nan 8.190 nan 0.000 0.469 447 H N -0.772 118.287 119.070 -0.019 0.000 2.333 447 H HA -0.180 4.375 4.556 -0.002 0.000 0.302 447 H C 2.227 177.565 175.328 0.015 0.000 1.075 447 H CA 2.267 58.321 56.048 0.011 0.000 1.348 447 H CB -0.204 29.587 29.762 0.049 0.000 1.393 447 H HN 0.552 nan 8.280 nan 0.000 0.509 448 Y N 1.415 121.714 120.300 -0.001 0.000 2.181 448 Y HA -0.150 4.399 4.550 -0.002 0.000 0.288 448 Y C 2.388 178.268 175.900 -0.035 0.000 1.146 448 Y CA 1.563 59.658 58.100 -0.007 0.000 1.164 448 Y CB -0.372 38.175 38.460 0.145 0.000 0.982 448 Y HN 0.128 nan 8.280 nan 0.000 0.515 449 L N 0.437 121.726 121.223 0.109 0.000 2.599 449 L HA -0.016 4.322 4.340 -0.002 0.000 0.230 449 L C 0.526 177.348 176.870 -0.079 0.000 1.141 449 L CA 0.509 55.362 54.840 0.022 0.000 0.877 449 L CB -0.415 41.704 42.059 0.101 0.000 1.009 449 L HN 0.109 nan 8.230 nan 0.000 0.447 450 K N 1.128 121.454 120.400 -0.123 0.000 3.257 450 K HA -0.168 4.151 4.320 -0.002 0.000 0.270 450 K C -0.651 175.904 176.600 -0.075 0.000 0.984 450 K CA 0.420 56.629 56.287 -0.130 0.000 0.739 450 K CB -1.683 30.724 32.500 -0.154 0.000 1.351 450 K HN 0.298 nan 8.250 nan 0.000 0.463 451 L N 1.031 122.222 121.223 -0.054 0.000 2.307 451 L HA 0.306 4.645 4.340 -0.002 0.000 0.284 451 L C 1.030 177.885 176.870 -0.026 0.000 1.023 451 L CA -0.707 54.113 54.840 -0.032 0.000 0.810 451 L CB 1.765 43.809 42.059 -0.026 0.000 1.231 451 L HN 0.269 nan 8.230 nan 0.000 0.423 452 S N 2.047 117.722 115.700 -0.042 0.000 2.645 452 S HA 0.400 4.869 4.470 -0.002 0.000 0.266 452 S C -2.028 172.506 174.600 -0.111 0.000 1.258 452 S CA -1.156 56.996 58.200 -0.080 0.000 0.990 452 S CB 1.260 64.399 63.200 -0.103 0.000 0.967 452 S HN 0.374 nan 8.310 nan 0.000 0.556 453 P HA -0.111 nan 4.420 nan 0.000 0.216 453 P C 1.822 178.728 177.300 -0.657 0.000 1.150 453 P CA 1.772 64.588 63.100 -0.473 0.000 0.837 453 P CB -0.178 31.008 31.700 -0.856 0.000 0.786 454 S N -1.270 114.044 115.700 -0.644 0.000 2.383 454 S HA -0.158 4.310 4.470 -0.002 0.000 0.227 454 S C 1.705 176.225 174.600 -0.133 0.000 1.026 454 S CA 1.286 59.290 58.200 -0.327 0.000 0.981 454 S CB -1.301 61.809 63.200 -0.149 0.000 0.818 454 S HN 0.058 nan 8.310 nan 0.000 0.472 455 D N 0.813 121.159 120.400 -0.090 0.000 2.104 455 D HA -0.101 4.538 4.640 -0.002 0.000 0.194 455 D C 1.461 177.788 176.300 0.044 0.000 0.994 455 D CA 1.202 55.190 54.000 -0.019 0.000 0.830 455 D CB -0.487 40.307 40.800 -0.010 0.000 0.959 455 D HN 0.614 nan 8.370 nan 0.000 0.452 456 W N 2.475 123.672 121.300 -0.172 0.000 2.354 456 W HA -0.168 4.491 4.660 -0.002 0.000 0.315 456 W C 1.804 178.189 176.519 -0.223 0.000 1.206 456 W CA 1.342 58.581 57.345 -0.177 0.000 1.290 456 W CB -0.960 28.391 29.460 -0.181 0.000 1.152 456 W HN -0.109 nan 8.180 nan 0.000 0.489 457 D N -0.049 120.228 120.400 -0.205 0.000 2.182 457 D HA -0.201 4.438 4.640 -0.002 0.000 0.201 457 D C 1.518 177.647 176.300 -0.286 0.000 0.986 457 D CA 1.341 55.134 54.000 -0.345 0.000 0.847 457 D CB -0.518 40.198 40.800 -0.140 0.000 0.942 457 D HN 0.104 nan 8.370 nan 0.000 0.467 458 N N 0.427 119.031 118.700 -0.159 0.000 2.398 458 N HA -0.047 4.692 4.740 -0.002 0.000 0.188 458 N C 1.177 176.607 175.510 -0.133 0.000 1.122 458 N CA 0.113 53.083 53.050 -0.132 0.000 0.866 458 N CB 0.266 38.718 38.487 -0.058 0.000 0.970 458 N HN 0.284 nan 8.380 nan 0.000 0.462 459 E N 0.461 120.553 120.200 -0.179 0.000 2.160 459 E HA -0.141 4.208 4.350 -0.002 0.000 0.195 459 E C 0.096 176.576 176.600 -0.199 0.000 0.991 459 E CA 1.154 57.453 56.400 -0.168 0.000 0.810 459 E CB -0.063 29.484 29.700 -0.255 0.000 0.742 459 E HN 0.563 nan 8.360 nan 0.000 0.466 460 Y N -3.438 116.691 120.300 -0.285 0.000 2.604 460 Y HA 0.468 5.017 4.550 -0.002 0.000 0.331 460 Y C -1.027 174.804 175.900 -0.115 0.000 1.158 460 Y CA -1.252 56.736 58.100 -0.187 0.000 1.056 460 Y CB 0.728 39.023 38.460 -0.274 0.000 1.330 460 Y HN -0.350 nan 8.280 nan 0.000 0.457 461 T N 3.145 117.771 114.554 0.120 0.000 2.823 461 T HA 0.326 4.675 4.350 -0.002 0.000 0.279 461 T C -0.678 174.131 174.700 0.181 0.000 0.998 461 T CA -0.587 61.538 62.100 0.041 0.000 0.994 461 T CB 1.202 70.081 68.868 0.018 0.000 0.960 461 T HN 0.606 nan 8.240 nan 0.000 0.448 462 D N 1.361 121.834 120.400 0.123 0.000 2.314 462 D HA 0.442 5.081 4.640 -0.002 0.000 0.252 462 D C 0.032 176.385 176.300 0.089 0.000 1.295 462 D CA -0.135 53.954 54.000 0.148 0.000 0.995 462 D CB 0.433 41.293 40.800 0.101 0.000 1.125 462 D HN 0.296 nan 8.370 nan 0.000 0.537 463 L N -0.233 121.035 121.223 0.075 0.000 2.409 463 L HA 0.377 4.716 4.340 -0.002 0.000 0.262 463 L C -2.196 174.700 176.870 0.043 0.000 0.992 463 L CA -1.798 53.073 54.840 0.052 0.000 0.817 463 L CB 2.035 44.125 42.059 0.051 0.000 1.350 463 L HN 0.163 nan 8.230 nan 0.000 0.411 507 G N -0.428 108.381 108.800 0.016 0.000 2.483 507 G HA2 0.771 4.730 3.960 -0.002 0.000 0.248 507 G HA3 0.771 4.730 3.960 -0.002 0.000 0.248 507 G C 0.241 175.150 174.900 0.015 0.000 1.248 507 G CA 0.658 45.768 45.100 0.016 0.000 0.838 507 G HN 1.617 nan 8.290 nan 0.000 0.566 508 R N -0.877 119.633 120.500 0.016 0.000 2.808 508 R HA 0.748 5.087 4.340 -0.002 0.000 0.254 508 R C -0.427 175.884 176.300 0.018 0.000 1.145 508 R CA 0.121 56.230 56.100 0.015 0.000 1.066 508 R CB 0.192 30.501 30.300 0.015 0.000 1.268 508 R HN 2.080 nan 8.270 nan 0.000 0.447 509 S N -0.215 115.494 115.700 0.015 0.000 2.568 509 S HA 1.094 5.562 4.470 -0.002 0.000 0.293 509 S C -0.029 174.580 174.600 0.015 0.000 1.089 509 S CA -0.275 57.936 58.200 0.019 0.000 0.945 509 S CB 1.029 64.240 63.200 0.018 0.000 1.077 509 S HN 2.212 nan 8.310 nan 0.000 0.485 525 E N -2.294 117.931 120.200 0.042 0.000 2.368 525 E HA 0.968 5.317 4.350 -0.002 0.000 0.267 525 E C -0.388 176.230 176.600 0.031 0.000 1.216 525 E CA 0.358 56.781 56.400 0.037 0.000 0.891 525 E CB -0.168 29.559 29.700 0.046 0.000 1.524 525 E HN 2.693 nan 8.360 nan 0.000 0.445 526 A N -1.453 121.384 122.820 0.029 0.000 2.526 526 A HA 0.798 5.116 4.320 -0.002 0.000 0.306 526 A C 0.267 177.867 177.584 0.026 0.000 1.088 526 A CA 0.936 52.989 52.037 0.026 0.000 0.600 526 A CB -0.574 18.439 19.000 0.021 0.000 1.423 526 A HN 2.082 nan 8.150 nan 0.000 0.582 527 D N 0.000 120.414 120.400 0.023 0.000 6.856 527 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 527 D CA 0.000 54.014 54.000 0.023 0.000 0.868 527 D CB 0.000 40.812 40.800 0.020 0.000 0.688 527 D HN 0.000 nan 8.370 nan 0.000 0.683