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 1nsv_1_B DATA FIRST_RESID 2 DATA SEQUENCE SIKIRDFGLG SDLISLTNKA GVTISFTNLG ARIVDWQKDG KHLILGFDSA DATA SEQUENCE KEYLEKDAYP GATVGPTAGR IKDGLVKISG KDYILNQNEG PQTLNGGEES DATA SEQUENCE IHTKLWTYEV TDLGAEVQVK FSLVSNDGTN GYPGKIEMSV THSFDDDNKW DATA SEQUENCE KIHYEAISDK DTVFNPTGHV YFNLNGDASE SVENHGLRLA ASRFVPLKDQ DATA SEQUENCE TEIVRGDIVD IKNTDLDFRQ EKQLSNAFNS NMEQVQLVKG IDHPFLLDQL DATA SEQUENCE GLDKEQARLT LDDTSISVFT DQPSIVIFTA NFGDLGTLYH EKKQVHHGGI DATA SEQUENCE TFECQVSPGS EQIPELGDIS LKAGEKYQAT TIYSLHTKLE HHHHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.636 174.600 0.059 0.000 1.055 2 S CA 0.000 58.232 58.200 0.053 0.000 1.107 2 S CB 0.000 63.226 63.200 0.044 0.000 0.593 3 I N 0.826 121.427 120.570 0.051 0.000 2.545 3 I HA 0.697 4.863 4.170 -0.006 0.000 0.292 3 I C -0.693 175.450 176.117 0.043 0.000 1.040 3 I CA -0.601 60.729 61.300 0.050 0.000 1.068 3 I CB 2.269 40.301 38.000 0.054 0.000 1.251 3 I HN 0.604 nan 8.210 nan 0.000 0.424 4 K N 5.707 126.129 120.400 0.037 0.000 2.469 4 K HA 0.759 5.075 4.320 -0.006 0.000 0.254 4 K C -1.467 175.155 176.600 0.037 0.000 0.939 4 K CA -0.408 55.900 56.287 0.035 0.000 0.812 4 K CB 2.303 34.818 32.500 0.026 0.000 1.301 4 K HN 0.438 nan 8.250 nan 0.000 0.433 5 I N 2.485 123.085 120.570 0.051 0.000 2.802 5 I HA 0.589 4.755 4.170 -0.006 0.000 0.298 5 I C -0.755 175.407 176.117 0.074 0.000 1.176 5 I CA -1.009 60.330 61.300 0.065 0.000 1.025 5 I CB 2.356 40.419 38.000 0.106 0.000 1.243 5 I HN 0.678 nan 8.210 nan 0.000 0.424 6 R N 1.912 122.463 120.500 0.085 0.000 2.733 6 R HA 0.395 4.732 4.340 -0.006 0.000 0.272 6 R C -1.670 174.712 176.300 0.137 0.000 1.029 6 R CA -0.963 55.198 56.100 0.101 0.000 0.888 6 R CB 1.238 31.593 30.300 0.092 0.000 1.251 6 R HN 0.571 nan 8.270 nan 0.000 0.464 7 D N 0.683 121.166 120.400 0.139 0.000 2.414 7 D HA -0.028 4.608 4.640 -0.006 0.000 0.242 7 D C -0.352 176.094 176.300 0.243 0.000 1.129 7 D CA -0.182 53.919 54.000 0.168 0.000 0.885 7 D CB 0.872 41.745 40.800 0.120 0.000 1.198 7 D HN 0.486 nan 8.370 nan 0.000 0.437 8 F N 0.434 120.424 119.950 0.068 0.000 2.682 8 F HA 0.318 4.841 4.527 -0.007 0.000 0.308 8 F C 0.655 176.495 175.800 0.067 0.000 1.093 8 F CA 0.738 58.778 58.000 0.067 0.000 1.244 8 F CB 0.542 39.584 39.000 0.071 0.000 1.052 8 F HN 0.821 nan 8.300 nan 0.000 0.573 9 G N 0.318 109.169 108.800 0.084 0.000 2.592 9 G HA2 0.006 3.963 3.960 -0.006 0.000 0.685 9 G HA3 0.006 3.963 3.960 -0.006 0.000 0.685 9 G C 0.198 175.117 174.900 0.031 0.000 1.278 9 G CA -0.589 44.503 45.100 -0.013 0.000 0.822 9 G HN 0.467 nan 8.290 nan 0.000 0.652 10 L N -0.323 120.909 121.223 0.015 0.000 4.555 10 L HA -0.251 4.085 4.340 -0.006 0.000 0.431 10 L C 2.094 178.998 176.870 0.057 0.000 1.136 10 L CA 1.765 56.621 54.840 0.026 0.000 0.972 10 L CB -1.399 40.669 42.059 0.017 0.000 1.999 10 L HN 2.939 nan 8.230 nan 0.000 0.900 11 G N -1.212 107.635 108.800 0.078 0.000 2.195 11 G HA2 -0.257 3.699 3.960 -0.006 0.000 0.224 11 G HA3 -0.257 3.699 3.960 -0.006 0.000 0.224 11 G C 0.269 175.257 174.900 0.146 0.000 0.990 11 G CA 0.450 45.609 45.100 0.098 0.000 0.639 11 G HN 0.897 nan 8.290 nan 0.000 0.514 12 S N 0.087 115.891 115.700 0.173 0.000 2.632 12 S HA 0.718 5.184 4.470 -0.006 0.000 0.267 12 S C -0.532 174.227 174.600 0.265 0.000 1.276 12 S CA -0.185 58.156 58.200 0.234 0.000 0.998 12 S CB 2.232 65.596 63.200 0.273 0.000 0.953 12 S HN 0.165 nan 8.310 nan 0.000 0.547 13 D N -0.103 120.447 120.400 0.251 0.000 2.423 13 D HA 0.564 5.200 4.640 -0.006 0.000 0.235 13 D C -1.165 175.165 176.300 0.050 0.000 1.011 13 D CA -0.479 53.644 54.000 0.204 0.000 0.963 13 D CB 1.686 42.633 40.800 0.245 0.000 1.349 13 D HN 0.463 nan 8.370 nan 0.000 0.508 14 L N 1.125 122.340 121.223 -0.012 0.000 2.333 14 L HA 0.516 4.853 4.340 -0.006 0.000 0.280 14 L C -1.380 175.415 176.870 -0.125 0.000 1.004 14 L CA -0.399 54.300 54.840 -0.235 0.000 0.820 14 L CB 1.112 42.998 42.059 -0.288 0.000 1.247 14 L HN 0.258 nan 8.230 nan 0.000 0.416 15 I N 4.066 124.546 120.570 -0.149 0.000 2.355 15 I HA 0.433 4.599 4.170 -0.006 0.000 0.288 15 I C -0.232 175.841 176.117 -0.074 0.000 0.999 15 I CA 0.173 61.428 61.300 -0.075 0.000 1.163 15 I CB 1.636 39.578 38.000 -0.095 0.000 1.316 15 I HN 0.533 nan 8.210 nan 0.000 0.454 16 S N 7.089 122.755 115.700 -0.055 0.000 2.454 16 S HA 0.748 5.214 4.470 -0.006 0.000 0.306 16 S C -0.380 174.210 174.600 -0.017 0.000 1.100 16 S CA -0.695 57.459 58.200 -0.077 0.000 1.087 16 S CB 1.018 64.177 63.200 -0.067 0.000 1.019 16 S HN 0.334 nan 8.310 nan 0.000 0.480 17 L N 2.180 123.390 121.223 -0.021 0.000 2.342 17 L HA 0.703 5.039 4.340 -0.006 0.000 0.271 17 L C -0.271 176.661 176.870 0.103 0.000 1.008 17 L CA -0.695 54.188 54.840 0.072 0.000 0.818 17 L CB 2.106 44.262 42.059 0.162 0.000 1.296 17 L HN 0.468 nan 8.230 nan 0.000 0.427 18 T N 0.916 115.556 114.554 0.144 0.000 2.879 18 T HA 0.329 4.676 4.350 -0.006 0.000 0.290 18 T C -0.391 174.425 174.700 0.193 0.000 0.993 18 T CA -0.822 61.379 62.100 0.168 0.000 0.975 18 T CB 1.499 70.426 68.868 0.098 0.000 0.981 18 T HN 0.709 nan 8.240 nan 0.000 0.439 19 N N 2.042 120.893 118.700 0.251 0.000 2.431 19 N HA 0.218 4.954 4.740 -0.006 0.000 0.289 19 N C 1.176 176.728 175.510 0.069 0.000 1.277 19 N CA -0.922 52.198 53.050 0.116 0.000 0.972 19 N CB 0.547 39.006 38.487 -0.047 0.000 1.143 19 N HN 0.610 nan 8.380 nan 0.000 0.578 20 K N -1.678 118.734 120.400 0.020 0.000 2.283 20 K HA 0.043 4.359 4.320 -0.006 0.000 0.202 20 K C 1.166 177.783 176.600 0.027 0.000 1.048 20 K CA 1.051 57.349 56.287 0.020 0.000 0.948 20 K CB -0.360 32.143 32.500 0.004 0.000 0.742 20 K HN 0.513 nan 8.250 nan 0.000 0.458 21 A N 0.617 123.457 122.820 0.032 0.000 2.238 21 A HA 0.257 4.573 4.320 -0.006 0.000 0.208 21 A C 1.484 179.106 177.584 0.063 0.000 1.177 21 A CA 0.569 52.631 52.037 0.042 0.000 0.804 21 A CB -0.489 18.534 19.000 0.038 0.000 0.823 21 A HN 0.636 nan 8.150 nan 0.000 0.482 22 G N -1.629 107.220 108.800 0.082 0.000 2.157 22 G HA2 -0.196 3.760 3.960 -0.006 0.000 0.248 22 G HA3 -0.196 3.760 3.960 -0.006 0.000 0.248 22 G C 0.180 175.152 174.900 0.120 0.000 0.979 22 G CA 0.122 45.272 45.100 0.084 0.000 0.650 22 G HN 0.722 nan 8.290 nan 0.000 0.529 23 V N 1.924 121.959 119.914 0.200 0.000 2.583 23 V HA 0.629 4.746 4.120 -0.006 0.000 0.287 23 V C 1.019 177.308 176.094 0.326 0.000 1.051 23 V CA 0.579 63.048 62.300 0.282 0.000 1.010 23 V CB 1.440 33.522 31.823 0.432 0.000 0.988 23 V HN 0.799 nan 8.190 nan 0.000 0.478 24 T N 3.696 118.361 114.554 0.186 0.000 2.855 24 T HA 0.789 5.136 4.350 -0.006 0.000 0.281 24 T C -0.757 173.891 174.700 -0.085 0.000 1.007 24 T CA -0.576 61.561 62.100 0.062 0.000 1.009 24 T CB 1.702 70.577 68.868 0.012 0.000 0.983 24 T HN 0.548 nan 8.240 nan 0.000 0.455 25 I N 2.244 122.610 120.570 -0.341 0.000 2.686 25 I HA 0.647 4.813 4.170 -0.006 0.000 0.295 25 I C -0.918 174.768 176.117 -0.719 0.000 1.114 25 I CA -0.531 60.341 61.300 -0.713 0.000 1.038 25 I CB 2.162 39.324 38.000 -1.397 0.000 1.238 25 I HN 1.059 nan 8.210 nan 0.000 0.420 26 S N 5.237 120.386 115.700 -0.918 0.000 2.548 26 S HA 0.766 5.232 4.470 -0.006 0.000 0.286 26 S C -1.160 172.749 174.600 -1.153 0.000 1.098 26 S CA -0.593 57.136 58.200 -0.785 0.000 0.930 26 S CB 1.708 64.641 63.200 -0.445 0.000 1.070 26 S HN 0.433 nan 8.310 nan 0.000 0.480 27 F N 0.145 119.848 119.950 -0.410 0.000 2.620 27 F HA 0.791 5.314 4.527 -0.006 0.000 0.320 27 F C 0.495 176.046 175.800 -0.416 0.000 1.069 27 F CA -0.714 57.026 58.000 -0.432 0.000 0.953 27 F CB 2.452 41.275 39.000 -0.296 0.000 1.322 27 F HN 0.717 nan 8.300 nan 0.000 0.479 28 T N 0.138 114.542 114.554 -0.250 0.000 2.900 28 T HA 0.237 4.583 4.350 -0.006 0.000 0.295 28 T C 0.289 174.860 174.700 -0.215 0.000 1.044 28 T CA -0.794 61.155 62.100 -0.252 0.000 0.995 28 T CB 0.898 69.575 68.868 -0.318 0.000 1.072 28 T HN 0.701 nan 8.240 nan 0.000 0.473 29 N N 3.310 122.017 118.700 0.011 0.000 2.461 29 N HA 0.015 4.751 4.740 -0.006 0.000 0.188 29 N C 0.476 176.007 175.510 0.034 0.000 1.134 29 N CA -0.117 53.003 53.050 0.116 0.000 0.878 29 N CB -0.351 38.466 38.487 0.551 0.000 0.972 29 N HN 0.431 nan 8.380 nan 0.000 0.456 30 L N 1.174 122.394 121.223 -0.005 0.000 2.454 30 L HA 0.409 4.745 4.340 -0.006 0.000 0.284 30 L C 0.988 177.787 176.870 -0.118 0.000 1.139 30 L CA 0.668 55.524 54.840 0.026 0.000 0.911 30 L CB -0.404 41.687 42.059 0.053 0.000 1.262 30 L HN 0.434 nan 8.230 nan 0.000 0.453 31 G N 3.609 112.368 108.800 -0.067 0.000 2.136 31 G HA2 -0.073 3.883 3.960 -0.006 0.000 0.242 31 G HA3 -0.073 3.883 3.960 -0.006 0.000 0.242 31 G C 0.706 175.216 174.900 -0.651 0.000 0.989 31 G CA -0.028 44.981 45.100 -0.151 0.000 0.682 31 G HN 1.985 nan 8.290 nan 0.000 0.522 32 A N -1.031 121.076 122.820 -1.189 0.000 2.261 32 A HA -0.044 4.272 4.320 -0.006 0.000 0.282 32 A C 0.746 177.840 177.584 -0.817 0.000 1.403 32 A CA 2.522 53.577 52.037 -1.637 0.000 0.753 32 A CB -1.121 16.689 19.000 -1.982 0.000 1.125 32 A HN 1.885 nan 8.150 nan 0.000 0.358 33 R N 0.538 120.656 120.500 -0.637 0.000 2.803 33 R HA 0.777 5.113 4.340 -0.006 0.000 0.276 33 R C -0.304 175.818 176.300 -0.296 0.000 0.978 33 R CA -0.880 55.015 56.100 -0.343 0.000 0.939 33 R CB 1.116 31.205 30.300 -0.352 0.000 1.179 33 R HN 0.753 nan 8.270 nan 0.000 0.472 34 I N 4.088 124.507 120.570 -0.252 0.000 2.395 34 I HA 0.088 4.254 4.170 -0.006 0.000 0.289 34 I C 0.056 175.920 176.117 -0.420 0.000 1.023 34 I CA -0.223 60.775 61.300 -0.504 0.000 1.350 34 I CB 1.560 39.096 38.000 -0.774 0.000 1.409 34 I HN 0.542 nan 8.210 nan 0.000 0.507 35 V N 5.556 125.166 119.914 -0.507 0.000 3.048 35 V HA 0.229 4.345 4.120 -0.006 0.000 0.241 35 V C 0.078 176.051 176.094 -0.202 0.000 1.129 35 V CA 0.619 62.776 62.300 -0.237 0.000 1.128 35 V CB -0.015 31.634 31.823 -0.291 0.000 0.849 35 V HN 0.809 nan 8.190 nan 0.000 0.475 36 D N -2.621 117.561 120.400 -0.363 0.000 2.622 36 D HA 0.357 4.994 4.640 -0.006 0.000 0.255 36 D C -2.427 173.720 176.300 -0.255 0.000 1.246 36 D CA -0.380 53.510 54.000 -0.184 0.000 0.795 36 D CB 2.166 42.949 40.800 -0.029 0.000 1.369 36 D HN -0.077 nan 8.370 nan 0.000 0.425 37 W N 2.908 124.036 121.300 -0.287 0.000 3.097 37 W HA 0.391 5.047 4.660 -0.006 0.000 0.325 37 W C -1.596 174.849 176.519 -0.124 0.000 1.056 37 W CA -0.385 56.773 57.345 -0.311 0.000 1.254 37 W CB 0.542 29.793 29.460 -0.348 0.000 1.202 37 W HN 0.336 nan 8.180 nan 0.000 0.400 38 Q N 3.584 123.431 119.800 0.079 0.000 2.377 38 Q HA 0.524 4.860 4.340 -0.006 0.000 0.271 38 Q C -0.905 175.043 176.000 -0.087 0.000 1.077 38 Q CA -0.977 54.792 55.803 -0.056 0.000 0.820 38 Q CB 3.608 32.293 28.738 -0.088 0.000 1.347 38 Q HN 0.279 nan 8.270 nan 0.000 0.444 39 K N 1.938 122.262 120.400 -0.126 0.000 2.463 39 K HA 0.136 4.452 4.320 -0.006 0.000 0.255 39 K C -1.246 175.308 176.600 -0.076 0.000 0.942 39 K CA -0.345 55.886 56.287 -0.095 0.000 0.814 39 K CB 0.943 33.364 32.500 -0.130 0.000 1.122 39 K HN 0.602 nan 8.250 nan 0.000 0.425 40 D N 3.313 123.685 120.400 -0.047 0.000 2.686 40 D HA -0.195 4.441 4.640 -0.006 0.000 0.235 40 D C 0.663 176.921 176.300 -0.069 0.000 1.160 40 D CA 1.807 55.780 54.000 -0.045 0.000 0.645 40 D CB -1.131 39.648 40.800 -0.035 0.000 1.039 40 D HN 1.104 nan 8.370 nan 0.000 0.423 41 G N -0.399 108.346 108.800 -0.093 0.000 2.184 41 G HA2 -0.382 3.574 3.960 -0.006 0.000 0.264 41 G HA3 -0.382 3.574 3.960 -0.006 0.000 0.264 41 G C 0.317 175.085 174.900 -0.220 0.000 0.975 41 G CA 0.805 45.821 45.100 -0.140 0.000 0.642 41 G HN 0.607 nan 8.290 nan 0.000 0.536 42 K N 0.677 120.965 120.400 -0.187 0.000 2.206 42 K HA 0.453 4.769 4.320 -0.006 0.000 0.264 42 K C -0.139 176.343 176.600 -0.196 0.000 0.967 42 K CA -0.932 55.235 56.287 -0.200 0.000 0.844 42 K CB 0.468 32.911 32.500 -0.095 0.000 1.099 42 K HN 0.231 nan 8.250 nan 0.000 0.441 43 H N 4.997 124.048 119.070 -0.032 0.000 2.803 43 H HA 0.032 4.585 4.556 -0.006 0.000 0.330 43 H C 0.953 176.278 175.328 -0.005 0.000 1.057 43 H CA 0.279 56.318 56.048 -0.016 0.000 1.458 43 H CB 0.924 30.701 29.762 0.024 0.000 1.470 43 H HN 0.557 nan 8.280 nan 0.000 0.560 44 L N 3.867 125.159 121.223 0.114 0.000 2.477 44 L HA 0.183 4.519 4.340 -0.006 0.000 0.220 44 L C 1.024 178.016 176.870 0.203 0.000 1.106 44 L CA 0.545 55.441 54.840 0.094 0.000 0.851 44 L CB 0.179 42.175 42.059 -0.105 0.000 0.994 44 L HN 0.476 nan 8.230 nan 0.000 0.462 45 I N -3.600 117.039 120.570 0.115 0.000 3.145 45 I HA 0.409 4.575 4.170 -0.006 0.000 0.313 45 I C -0.822 175.244 176.117 -0.084 0.000 1.122 45 I CA -1.041 60.245 61.300 -0.024 0.000 0.987 45 I CB 1.949 39.856 38.000 -0.156 0.000 1.236 45 I HN -0.267 nan 8.210 nan 0.000 0.453 46 L N 2.025 123.142 121.223 -0.177 0.000 2.334 46 L HA 0.857 5.193 4.340 -0.006 0.000 0.277 46 L C 0.357 177.078 176.870 -0.248 0.000 1.075 46 L CA -0.243 54.379 54.840 -0.364 0.000 0.804 46 L CB 1.150 42.819 42.059 -0.649 0.000 1.174 46 L HN 0.973 nan 8.230 nan 0.000 0.438 47 G N 1.619 110.253 108.800 -0.276 0.000 2.523 47 G HA2 0.524 4.480 3.960 -0.006 0.000 0.291 47 G HA3 0.524 4.480 3.960 -0.006 0.000 0.291 47 G C -1.559 173.040 174.900 -0.501 0.000 1.450 47 G CA -0.623 44.319 45.100 -0.264 0.000 0.790 47 G HN 0.298 nan 8.290 nan 0.000 0.496 48 F N -0.657 119.162 119.950 -0.218 0.000 2.461 48 F HA 0.444 4.967 4.527 -0.007 0.000 0.337 48 F C 0.964 176.790 175.800 0.045 0.000 1.079 48 F CA -0.880 56.895 58.000 -0.374 0.000 1.032 48 F CB 1.735 40.256 39.000 -0.798 0.000 1.327 48 F HN 0.328 nan 8.300 nan 0.000 0.491 49 D N -0.536 119.993 120.400 0.214 0.000 2.379 49 D HA 0.073 4.709 4.640 -0.006 0.000 0.208 49 D C -0.061 176.229 176.300 -0.016 0.000 1.065 49 D CA 0.570 54.708 54.000 0.229 0.000 0.848 49 D CB 0.583 41.499 40.800 0.193 0.000 0.949 49 D HN 0.408 nan 8.370 nan 0.000 0.509 50 S N -1.167 114.336 115.700 -0.329 0.000 2.625 50 S HA 0.594 5.060 4.470 -0.006 0.000 0.271 50 S C 0.753 174.897 174.600 -0.760 0.000 1.161 50 S CA -0.368 57.291 58.200 -0.903 0.000 0.820 50 S CB 1.933 64.855 63.200 -0.465 0.000 1.137 50 S HN -0.102 nan 8.310 nan 0.000 0.470 51 A N 1.231 123.537 122.820 -0.857 0.000 1.902 51 A HA -0.013 4.303 4.320 -0.006 0.000 0.217 51 A C 1.979 179.540 177.584 -0.039 0.000 1.181 51 A CA 1.850 53.784 52.037 -0.172 0.000 0.623 51 A CB -0.944 18.018 19.000 -0.063 0.000 0.818 51 A HN 0.878 nan 8.150 nan 0.000 0.443 52 K N -0.266 120.043 120.400 -0.152 0.000 2.152 52 K HA -0.181 4.135 4.320 -0.006 0.000 0.206 52 K C 1.874 178.350 176.600 -0.207 0.000 1.048 52 K CA 1.554 57.757 56.287 -0.141 0.000 0.933 52 K CB -0.137 32.269 32.500 -0.156 0.000 0.721 52 K HN 0.647 nan 8.250 nan 0.000 0.447 53 E N -0.786 119.221 120.200 -0.320 0.000 2.110 53 E HA -0.197 4.149 4.350 -0.006 0.000 0.193 53 E C 1.756 177.931 176.600 -0.709 0.000 0.988 53 E CA 1.302 57.313 56.400 -0.648 0.000 0.804 53 E CB -0.069 29.109 29.700 -0.870 0.000 0.745 53 E HN 0.403 nan 8.360 nan 0.000 0.458 54 Y N 0.682 120.855 120.300 -0.211 0.000 2.145 54 Y HA -0.187 4.359 4.550 -0.006 0.000 0.286 54 Y C 2.245 178.098 175.900 -0.079 0.000 1.145 54 Y CA 0.923 59.040 58.100 0.028 0.000 1.148 54 Y CB -0.090 38.471 38.460 0.168 0.000 0.981 54 Y HN 0.010 nan 8.280 nan 0.000 0.507 55 L N -0.297 120.963 121.223 0.061 0.000 2.131 55 L HA -0.200 4.137 4.340 -0.006 0.000 0.210 55 L C 1.850 178.663 176.870 -0.095 0.000 1.092 55 L CA 1.523 56.350 54.840 -0.022 0.000 0.759 55 L CB -0.382 41.659 42.059 -0.030 0.000 0.903 55 L HN 0.382 nan 8.230 nan 0.000 0.435 56 E N -0.431 119.666 120.200 -0.172 0.000 2.251 56 E HA -0.051 4.295 4.350 -0.006 0.000 0.194 56 E C 1.810 178.261 176.600 -0.248 0.000 0.964 56 E CA 0.332 56.612 56.400 -0.199 0.000 0.868 56 E CB 0.342 29.910 29.700 -0.221 0.000 0.828 56 E HN 0.485 nan 8.360 nan 0.000 0.481 57 K N 0.285 120.456 120.400 -0.381 0.000 2.157 57 K HA 0.048 4.364 4.320 -0.006 0.000 0.207 57 K C 0.295 176.779 176.600 -0.193 0.000 1.030 57 K CA 0.667 56.713 56.287 -0.402 0.000 0.965 57 K CB 0.419 32.445 32.500 -0.790 0.000 0.877 57 K HN -0.121 nan 8.250 nan 0.000 0.460 58 D N -1.284 119.078 120.400 -0.063 0.000 2.738 58 D HA 0.243 4.879 4.640 -0.006 0.000 0.218 58 D C -0.887 175.563 176.300 0.251 0.000 1.345 58 D CA -0.364 53.702 54.000 0.109 0.000 0.943 58 D CB 1.744 42.647 40.800 0.172 0.000 1.514 58 D HN 0.106 nan 8.370 nan 0.000 0.585 59 A N 3.154 126.026 122.820 0.085 0.000 2.238 59 A HA 0.079 4.395 4.320 -0.006 0.000 0.208 59 A C 0.958 178.624 177.584 0.138 0.000 1.177 59 A CA 0.489 52.605 52.037 0.132 0.000 0.804 59 A CB -0.447 18.548 19.000 -0.008 0.000 0.823 59 A HN 0.653 nan 8.150 nan 0.000 0.482 60 Y N 0.415 120.838 120.300 0.205 0.000 2.347 60 Y HA 0.055 4.601 4.550 -0.007 0.000 0.294 60 Y C -1.341 174.571 175.900 0.020 0.000 1.117 60 Y CA -0.485 57.576 58.100 -0.066 0.000 1.184 60 Y CB -0.929 37.253 38.460 -0.464 0.000 1.047 60 Y HN 0.158 nan 8.280 nan 0.000 0.546 61 P HA -0.040 nan 4.420 nan 0.000 0.258 61 P C 0.813 178.319 177.300 0.344 0.000 1.172 61 P CA 2.104 65.516 63.100 0.521 0.000 0.762 61 P CB 0.157 32.109 31.700 0.420 0.000 0.764 62 G N 2.008 110.984 108.800 0.293 0.000 2.189 62 G HA2 -0.225 3.732 3.960 -0.006 0.000 0.267 62 G HA3 -0.225 3.732 3.960 -0.006 0.000 0.267 62 G C 0.486 175.452 174.900 0.109 0.000 0.975 62 G CA 0.155 45.337 45.100 0.136 0.000 0.644 62 G HN 0.871 nan 8.290 nan 0.000 0.537 63 A N -0.368 122.544 122.820 0.153 0.000 2.287 63 A HA 0.723 5.039 4.320 -0.006 0.000 0.273 63 A C 0.695 178.382 177.584 0.173 0.000 1.091 63 A CA 0.865 52.969 52.037 0.111 0.000 0.817 63 A CB 0.477 19.575 19.000 0.164 0.000 1.069 63 A HN 0.675 nan 8.150 nan 0.000 0.492 64 T N 1.074 115.686 114.554 0.095 0.000 2.794 64 T HA 0.455 4.801 4.350 -0.006 0.000 0.296 64 T C 0.012 174.838 174.700 0.211 0.000 0.949 64 T CA 0.125 62.315 62.100 0.151 0.000 1.101 64 T CB 0.205 69.064 68.868 -0.016 0.000 0.905 64 T HN 1.209 nan 8.240 nan 0.000 0.516 65 V N 1.541 121.563 119.914 0.181 0.000 2.680 65 V HA 1.088 5.205 4.120 -0.006 0.000 0.309 65 V C 0.060 176.170 176.094 0.027 0.000 1.052 65 V CA -0.194 62.184 62.300 0.130 0.000 0.908 65 V CB 1.420 33.288 31.823 0.076 0.000 1.001 65 V HN 1.051 nan 8.190 nan 0.000 0.431 66 G N 3.624 112.436 108.800 0.020 0.000 2.325 66 G HA2 0.453 4.409 3.960 -0.006 0.000 0.295 66 G HA3 0.453 4.409 3.960 -0.006 0.000 0.295 66 G C -2.932 171.893 174.900 -0.125 0.000 1.274 66 G CA 0.133 45.150 45.100 -0.138 0.000 0.857 66 G HN 0.468 nan 8.290 nan 0.000 0.499 67 P HA 0.095 nan 4.420 nan 0.000 0.222 67 P C 0.804 177.813 177.300 -0.484 0.000 1.147 67 P CA 1.645 64.456 63.100 -0.481 0.000 0.790 67 P CB 0.010 31.383 31.700 -0.545 0.000 0.780 68 T N -2.993 111.416 114.554 -0.241 0.000 2.809 68 T HA 0.748 5.095 4.350 -0.006 0.000 0.284 68 T C -0.260 174.380 174.700 -0.101 0.000 0.992 68 T CA -1.061 60.955 62.100 -0.140 0.000 0.957 68 T CB 1.767 70.656 68.868 0.034 0.000 0.942 68 T HN 0.031 nan 8.240 nan 0.000 0.439 69 A N 2.730 125.468 122.820 -0.137 0.000 2.354 69 A HA 0.893 5.209 4.320 -0.006 0.000 0.269 69 A C 1.161 178.694 177.584 -0.085 0.000 1.109 69 A CA 0.372 52.346 52.037 -0.106 0.000 0.800 69 A CB -0.486 18.442 19.000 -0.119 0.000 1.045 69 A HN 2.330 nan 8.150 nan 0.000 0.489 70 G N 1.340 110.084 108.800 -0.094 0.000 2.627 70 G HA2 -0.080 3.876 3.960 -0.006 0.000 0.214 70 G HA3 -0.080 3.876 3.960 -0.006 0.000 0.214 70 G C -0.433 174.426 174.900 -0.068 0.000 1.331 70 G CA -0.330 44.712 45.100 -0.096 0.000 0.891 70 G HN 0.989 nan 8.290 nan 0.000 0.539 71 R N -0.785 119.675 120.500 -0.066 0.000 2.428 71 R HA 0.667 5.003 4.340 -0.006 0.000 0.294 71 R C -0.131 176.152 176.300 -0.028 0.000 1.000 71 R CA -0.571 55.503 56.100 -0.044 0.000 0.960 71 R CB 1.275 31.541 30.300 -0.056 0.000 1.076 71 R HN 0.421 nan 8.270 nan 0.000 0.475 72 I N 2.641 123.204 120.570 -0.011 0.000 2.382 72 I HA 0.172 4.338 4.170 -0.006 0.000 0.285 72 I C 0.137 176.248 176.117 -0.010 0.000 1.007 72 I CA -0.763 60.533 61.300 -0.007 0.000 1.142 72 I CB 1.604 39.607 38.000 0.005 0.000 1.289 72 I HN 0.424 nan 8.210 nan 0.000 0.453 73 K N 6.786 127.177 120.400 -0.015 0.000 2.491 73 K HA -0.102 4.214 4.320 -0.006 0.000 0.279 73 K C 0.038 176.633 176.600 -0.010 0.000 1.026 73 K CA 0.643 56.922 56.287 -0.014 0.000 1.070 73 K CB 0.281 32.771 32.500 -0.017 0.000 0.887 73 K HN 0.612 nan 8.250 nan 0.000 0.481 74 D N 3.044 123.439 120.400 -0.008 0.000 3.039 74 D HA -0.206 4.430 4.640 -0.006 0.000 0.222 74 D C 0.669 176.964 176.300 -0.008 0.000 1.179 74 D CA 1.501 55.497 54.000 -0.006 0.000 0.880 74 D CB -1.410 39.385 40.800 -0.007 0.000 1.115 74 D HN 1.034 nan 8.370 nan 0.000 0.416 75 G N -0.395 108.399 108.800 -0.009 0.000 2.233 75 G HA2 -0.310 3.646 3.960 -0.006 0.000 0.270 75 G HA3 -0.310 3.646 3.960 -0.006 0.000 0.270 75 G C 0.134 175.019 174.900 -0.025 0.000 1.011 75 G CA 0.649 45.738 45.100 -0.019 0.000 0.762 75 G HN 0.507 nan 8.290 nan 0.000 0.511 76 L N 0.969 122.185 121.223 -0.012 0.000 2.272 76 L HA 0.706 5.042 4.340 -0.006 0.000 0.289 76 L C 0.426 177.303 176.870 0.010 0.000 1.032 76 L CA -0.745 54.094 54.840 -0.001 0.000 0.810 76 L CB 1.669 43.727 42.059 -0.001 0.000 1.205 76 L HN 0.492 nan 8.230 nan 0.000 0.422 77 V N 1.493 121.426 119.914 0.032 0.000 2.914 77 V HA 0.632 4.748 4.120 -0.006 0.000 0.314 77 V C -0.645 175.512 176.094 0.105 0.000 1.084 77 V CA -1.011 61.318 62.300 0.047 0.000 0.963 77 V CB 1.941 33.777 31.823 0.021 0.000 1.025 77 V HN 0.662 nan 8.190 nan 0.000 0.432 78 K N 2.935 123.391 120.400 0.093 0.000 2.425 78 K HA 0.658 4.974 4.320 -0.006 0.000 0.259 78 K C -1.394 175.282 176.600 0.127 0.000 0.978 78 K CA -0.476 55.883 56.287 0.121 0.000 0.883 78 K CB 1.553 34.094 32.500 0.069 0.000 1.110 78 K HN 0.733 nan 8.250 nan 0.000 0.436 79 I N 2.594 123.294 120.570 0.216 0.000 2.355 79 I HA 0.072 4.238 4.170 -0.006 0.000 0.288 79 I C -0.054 176.164 176.117 0.167 0.000 0.999 79 I CA -0.502 60.875 61.300 0.128 0.000 1.163 79 I CB 1.740 39.702 38.000 -0.063 0.000 1.316 79 I HN 0.634 nan 8.210 nan 0.000 0.454 80 S N 4.738 120.495 115.700 0.095 0.000 3.524 80 S HA -0.202 4.264 4.470 -0.006 0.000 0.377 80 S C 1.236 175.886 174.600 0.084 0.000 0.949 80 S CA 0.689 58.938 58.200 0.081 0.000 1.264 80 S CB -1.264 61.978 63.200 0.071 0.000 0.918 80 S HN 1.348 nan 8.310 nan 0.000 0.517 81 G N -0.125 108.716 108.800 0.069 0.000 2.212 81 G HA2 -0.340 3.616 3.960 -0.006 0.000 0.266 81 G HA3 -0.340 3.616 3.960 -0.006 0.000 0.266 81 G C -0.040 174.886 174.900 0.044 0.000 0.978 81 G CA 0.972 46.101 45.100 0.048 0.000 0.632 81 G HN 0.698 nan 8.290 nan 0.000 0.537 82 K N 0.712 121.165 120.400 0.088 0.000 2.207 82 K HA 0.449 4.765 4.320 -0.006 0.000 0.255 82 K C -1.075 175.545 176.600 0.032 0.000 0.941 82 K CA -0.723 55.575 56.287 0.018 0.000 0.825 82 K CB 0.897 33.413 32.500 0.025 0.000 1.119 82 K HN 0.132 nan 8.250 nan 0.000 0.430 83 D N 1.448 121.776 120.400 -0.120 0.000 2.256 83 D HA 0.253 4.889 4.640 -0.006 0.000 0.250 83 D C -1.130 175.014 176.300 -0.260 0.000 1.093 83 D CA 0.310 54.263 54.000 -0.078 0.000 0.882 83 D CB 0.531 41.289 40.800 -0.069 0.000 1.185 83 D HN 0.218 nan 8.370 nan 0.000 0.437 84 Y N 0.731 121.005 120.300 -0.043 0.000 2.421 84 Y HA 0.448 4.997 4.550 -0.001 0.000 0.339 84 Y C -0.333 175.518 175.900 -0.082 0.000 0.996 84 Y CA -0.933 57.129 58.100 -0.062 0.000 1.046 84 Y CB 1.368 39.782 38.460 -0.077 0.000 1.226 84 Y HN 0.197 nan 8.280 nan 0.000 0.445 85 I N 5.040 125.642 120.570 0.055 0.000 2.354 85 I HA 0.378 4.544 4.170 -0.006 0.000 0.292 85 I C -0.542 175.550 176.117 -0.041 0.000 0.989 85 I CA -0.440 60.858 61.300 -0.004 0.000 1.188 85 I CB 0.863 38.854 38.000 -0.015 0.000 1.342 85 I HN 0.384 nan 8.210 nan 0.000 0.457 86 L N 4.761 125.925 121.223 -0.098 0.000 2.416 86 L HA 0.395 4.731 4.340 -0.006 0.000 0.263 86 L C 0.810 177.641 176.870 -0.066 0.000 1.065 86 L CA -0.890 53.847 54.840 -0.172 0.000 0.798 86 L CB 0.420 42.270 42.059 -0.349 0.000 1.267 86 L HN 0.596 nan 8.230 nan 0.000 0.467 87 N N 1.246 119.930 118.700 -0.027 0.000 2.357 87 N HA -0.062 4.674 4.740 -0.006 0.000 0.257 87 N C -1.036 174.496 175.510 0.037 0.000 1.250 87 N CA 0.281 53.350 53.050 0.032 0.000 0.862 87 N CB 0.522 39.058 38.487 0.083 0.000 1.066 87 N HN 0.521 nan 8.380 nan 0.000 0.468 88 Q N 2.363 122.182 119.800 0.031 0.000 2.372 88 Q HA 0.181 4.517 4.340 -0.006 0.000 0.259 88 Q C 0.131 176.157 176.000 0.043 0.000 0.993 88 Q CA -0.673 55.148 55.803 0.031 0.000 0.854 88 Q CB 0.888 29.636 28.738 0.018 0.000 1.231 88 Q HN 0.649 nan 8.270 nan 0.000 0.462 89 N N 1.424 120.158 118.700 0.056 0.000 2.159 89 N HA -0.020 4.716 4.740 -0.006 0.000 0.217 89 N C -0.353 175.195 175.510 0.062 0.000 1.223 89 N CA -0.050 53.040 53.050 0.066 0.000 0.896 89 N CB 0.867 39.411 38.487 0.096 0.000 1.064 89 N HN 0.504 nan 8.380 nan 0.000 0.518 90 E N 0.850 121.078 120.200 0.047 0.000 2.873 90 E HA 0.408 4.754 4.350 -0.006 0.000 0.232 90 E C 0.226 176.841 176.600 0.025 0.000 1.123 90 E CA -0.153 56.270 56.400 0.039 0.000 0.809 90 E CB 0.087 29.806 29.700 0.033 0.000 1.366 90 E HN 0.295 nan 8.360 nan 0.000 0.400 91 G N 4.702 113.518 108.800 0.026 0.000 2.583 91 G HA2 -0.297 3.659 3.960 -0.006 0.000 0.292 91 G HA3 -0.297 3.659 3.960 -0.006 0.000 0.292 91 G C -1.562 173.348 174.900 0.015 0.000 1.203 91 G CA 0.127 45.238 45.100 0.018 0.000 0.987 91 G HN 0.527 nan 8.290 nan 0.000 0.554 92 P HA 0.175 nan 4.420 nan 0.000 0.249 92 P C 0.509 177.812 177.300 0.005 0.000 1.229 92 P CA 0.715 63.819 63.100 0.006 0.000 0.788 92 P CB 0.302 32.003 31.700 0.002 0.000 1.072 93 Q N -0.044 119.761 119.800 0.007 0.000 2.227 93 Q HA 0.366 4.702 4.340 -0.006 0.000 0.245 93 Q C -0.118 175.894 176.000 0.019 0.000 0.926 93 Q CA 0.320 56.126 55.803 0.006 0.000 0.895 93 Q CB 0.567 29.305 28.738 -0.001 0.000 1.230 93 Q HN -0.163 nan 8.270 nan 0.000 0.450 94 T N 2.486 117.052 114.554 0.020 0.000 2.781 94 T HA 0.461 4.808 4.350 -0.006 0.000 0.305 94 T C -0.977 173.749 174.700 0.043 0.000 1.001 94 T CA -0.485 61.640 62.100 0.042 0.000 0.950 94 T CB 0.030 68.921 68.868 0.039 0.000 0.955 94 T HN 0.315 nan 8.240 nan 0.000 0.471 95 L N 4.532 125.786 121.223 0.052 0.000 2.307 95 L HA 0.517 4.853 4.340 -0.006 0.000 0.284 95 L C 0.088 176.988 176.870 0.049 0.000 1.023 95 L CA -0.056 54.798 54.840 0.023 0.000 0.810 95 L CB 0.644 42.712 42.059 0.016 0.000 1.231 95 L HN 0.522 nan 8.230 nan 0.000 0.423 96 N N 4.421 123.117 118.700 -0.006 0.000 2.699 96 N HA -0.218 4.518 4.740 -0.006 0.000 0.256 96 N C 0.923 176.487 175.510 0.090 0.000 0.993 96 N CA 1.310 54.357 53.050 -0.005 0.000 0.759 96 N CB -1.259 37.166 38.487 -0.103 0.000 0.906 96 N HN 1.262 nan 8.380 nan 0.000 0.541 97 G N -2.050 106.823 108.800 0.122 0.000 2.148 97 G HA2 0.095 4.052 3.960 -0.006 0.000 0.254 97 G HA3 0.095 4.052 3.960 -0.006 0.000 0.254 97 G C 0.770 175.830 174.900 0.267 0.000 0.981 97 G CA 0.898 46.113 45.100 0.192 0.000 0.670 97 G HN 1.726 nan 8.290 nan 0.000 0.528 98 G N -0.745 108.185 108.800 0.217 0.000 2.685 98 G HA2 0.332 4.288 3.960 -0.006 0.000 0.387 98 G HA3 0.332 4.288 3.960 -0.006 0.000 0.387 98 G C -0.031 174.986 174.900 0.194 0.000 1.324 98 G CA 0.544 45.759 45.100 0.192 0.000 0.878 98 G HN 1.974 nan 8.290 nan 0.000 0.527 99 E N 0.478 120.767 120.200 0.149 0.000 2.408 99 E HA 0.430 4.776 4.350 -0.006 0.000 0.259 99 E C 0.047 176.717 176.600 0.117 0.000 1.110 99 E CA 0.290 56.769 56.400 0.131 0.000 0.929 99 E CB 0.438 30.188 29.700 0.084 0.000 0.971 99 E HN 0.624 nan 8.360 nan 0.000 0.438 100 E N -0.204 120.041 120.200 0.075 0.000 2.199 100 E HA -0.225 4.121 4.350 -0.006 0.000 0.208 100 E C -0.423 176.185 176.600 0.014 0.000 1.310 100 E CA 0.912 57.309 56.400 -0.005 0.000 0.709 100 E CB -1.545 28.156 29.700 0.001 0.000 1.127 100 E HN 0.538 nan 8.360 nan 0.000 0.354 101 S N -0.490 115.266 115.700 0.095 0.000 2.598 101 S HA 0.389 4.856 4.470 -0.006 0.000 0.267 101 S C 1.956 176.630 174.600 0.124 0.000 1.189 101 S CA 0.003 58.308 58.200 0.175 0.000 1.010 101 S CB 0.572 63.958 63.200 0.310 0.000 1.084 101 S HN 0.423 nan 8.310 nan 0.000 0.541 102 I N 0.798 121.512 120.570 0.240 0.000 2.530 102 I HA -0.158 4.008 4.170 -0.006 0.000 0.257 102 I C 1.955 178.315 176.117 0.405 0.000 1.179 102 I CA 1.853 63.326 61.300 0.288 0.000 1.440 102 I CB -0.848 37.359 38.000 0.345 0.000 1.087 102 I HN 0.720 nan 8.210 nan 0.000 0.440 103 H N 1.294 120.494 119.070 0.216 0.000 2.555 103 H HA 0.040 4.592 4.556 -0.007 0.000 0.269 103 H C 1.670 177.050 175.328 0.087 0.000 0.988 103 H CA 1.291 57.428 56.048 0.149 0.000 1.178 103 H CB -0.887 28.946 29.762 0.118 0.000 1.373 103 H HN 0.559 nan 8.280 nan 0.000 0.588 104 T N -1.955 112.346 114.554 -0.421 0.000 3.069 104 T HA 0.198 4.544 4.350 -0.006 0.000 0.252 104 T C 0.530 175.195 174.700 -0.058 0.000 1.053 104 T CA -0.640 61.282 62.100 -0.298 0.000 0.964 104 T CB 0.566 69.200 68.868 -0.391 0.000 1.005 104 T HN 0.025 nan 8.240 nan 0.000 0.532 105 K N 1.297 121.740 120.400 0.071 0.000 2.139 105 K HA 0.533 4.849 4.320 -0.006 0.000 0.243 105 K C -0.461 176.294 176.600 0.259 0.000 0.983 105 K CA -0.851 55.502 56.287 0.110 0.000 0.890 105 K CB 1.741 34.255 32.500 0.023 0.000 1.090 105 K HN 0.211 nan 8.250 nan 0.000 0.445 106 L N 1.990 123.333 121.223 0.200 0.000 2.278 106 L HA 0.234 4.570 4.340 -0.006 0.000 0.287 106 L C -0.543 176.542 176.870 0.357 0.000 1.072 106 L CA -0.678 54.331 54.840 0.282 0.000 0.819 106 L CB 0.163 42.338 42.059 0.193 0.000 1.176 106 L HN 0.331 nan 8.230 nan 0.000 0.435 107 W N 2.071 123.468 121.300 0.162 0.000 2.375 107 W HA 0.401 5.057 4.660 -0.006 0.000 0.336 107 W C 0.772 177.477 176.519 0.309 0.000 1.160 107 W CA -0.798 56.680 57.345 0.221 0.000 1.266 107 W CB 1.009 30.638 29.460 0.282 0.000 1.195 107 W HN 0.421 nan 8.180 nan 0.000 0.599 108 T N 0.063 114.867 114.554 0.416 0.000 2.849 108 T HA 0.624 4.970 4.350 -0.006 0.000 0.284 108 T C -0.886 174.045 174.700 0.386 0.000 1.004 108 T CA -0.204 62.063 62.100 0.279 0.000 1.021 108 T CB 0.956 69.887 68.868 0.105 0.000 1.013 108 T HN 0.444 nan 8.240 nan 0.000 0.527 109 Y N -2.320 118.035 120.300 0.093 0.000 2.656 109 Y HA 0.788 5.334 4.550 -0.007 0.000 0.334 109 Y C -1.247 174.589 175.900 -0.107 0.000 1.179 109 Y CA -1.314 56.732 58.100 -0.089 0.000 1.050 109 Y CB 1.323 39.536 38.460 -0.410 0.000 1.308 109 Y HN 0.755 nan 8.280 nan 0.000 0.456 110 E N 1.228 121.430 120.200 0.003 0.000 2.331 110 E HA 0.600 4.946 4.350 -0.006 0.000 0.275 110 E C -1.753 174.863 176.600 0.027 0.000 0.895 110 E CA -1.195 55.189 56.400 -0.027 0.000 0.753 110 E CB 3.384 33.057 29.700 -0.045 0.000 1.216 110 E HN 0.534 nan 8.360 nan 0.000 0.434 111 V N 1.917 121.859 119.914 0.047 0.000 2.483 111 V HA 0.403 4.519 4.120 -0.006 0.000 0.295 111 V C -0.250 175.849 176.094 0.009 0.000 1.035 111 V CA -0.347 61.968 62.300 0.026 0.000 0.896 111 V CB 1.825 33.688 31.823 0.067 0.000 0.986 111 V HN 0.677 nan 8.190 nan 0.000 0.447 112 T N 3.107 117.661 114.554 0.000 0.000 2.815 112 T HA 0.249 4.595 4.350 -0.006 0.000 0.289 112 T C -0.734 173.974 174.700 0.012 0.000 1.000 112 T CA -0.358 61.744 62.100 0.004 0.000 0.958 112 T CB 0.983 69.850 68.868 -0.001 0.000 0.944 112 T HN 0.721 nan 8.240 nan 0.000 0.442 113 D N 3.451 123.860 120.400 0.015 0.000 2.380 113 D HA 0.214 4.851 4.640 -0.006 0.000 0.230 113 D C 0.562 176.869 176.300 0.013 0.000 1.154 113 D CA -0.487 53.525 54.000 0.019 0.000 0.859 113 D CB 0.644 41.457 40.800 0.023 0.000 1.045 113 D HN 0.450 nan 8.370 nan 0.000 0.495 114 L N 3.071 124.301 121.223 0.012 0.000 2.700 114 L HA 0.332 4.668 4.340 -0.006 0.000 0.234 114 L C 1.709 178.581 176.870 0.004 0.000 1.156 114 L CA -0.040 54.803 54.840 0.005 0.000 0.946 114 L CB -0.181 41.878 42.059 0.000 0.000 1.216 114 L HN 0.687 nan 8.230 nan 0.000 0.493 115 G N 1.229 110.034 108.800 0.009 0.000 4.951 115 G HA2 -0.417 3.539 3.960 -0.006 0.000 0.295 115 G HA3 -0.417 3.539 3.960 -0.006 0.000 0.295 115 G C 0.979 175.880 174.900 0.001 0.000 1.540 115 G CA 0.414 45.518 45.100 0.006 0.000 1.044 115 G HN 0.307 nan 8.290 nan 0.000 0.731 116 A N 1.048 123.862 122.820 -0.009 0.000 2.167 116 A HA 0.513 4.829 4.320 -0.006 0.000 0.214 116 A C 0.949 178.513 177.584 -0.033 0.000 1.151 116 A CA 2.222 54.245 52.037 -0.025 0.000 0.735 116 A CB -0.119 18.864 19.000 -0.029 0.000 0.802 116 A HN 0.827 nan 8.150 nan 0.000 0.467 117 E N -0.892 119.301 120.200 -0.011 0.000 2.314 117 E HA 0.555 4.901 4.350 -0.006 0.000 0.272 117 E C -1.964 174.655 176.600 0.031 0.000 0.884 117 E CA -0.529 55.873 56.400 0.004 0.000 0.753 117 E CB 2.301 32.001 29.700 -0.001 0.000 1.213 117 E HN -0.047 nan 8.360 nan 0.000 0.432 118 V N 3.677 123.632 119.914 0.069 0.000 2.588 118 V HA 0.333 4.449 4.120 -0.006 0.000 0.304 118 V C -0.750 175.387 176.094 0.073 0.000 1.042 118 V CA -0.717 61.626 62.300 0.072 0.000 0.877 118 V CB 1.817 33.698 31.823 0.097 0.000 0.996 118 V HN 0.699 nan 8.190 nan 0.000 0.425 119 Q N 2.834 122.650 119.800 0.028 0.000 2.312 119 Q HA 0.720 5.056 4.340 -0.006 0.000 0.263 119 Q C -1.295 174.668 176.000 -0.062 0.000 0.995 119 Q CA -0.717 55.083 55.803 -0.005 0.000 0.853 119 Q CB 2.878 31.611 28.738 -0.008 0.000 1.300 119 Q HN 0.571 nan 8.270 nan 0.000 0.448 120 V N 2.711 122.539 119.914 -0.144 0.000 2.325 120 V HA 0.289 4.405 4.120 -0.006 0.000 0.280 120 V C -0.479 175.383 176.094 -0.386 0.000 1.016 120 V CA -0.726 61.381 62.300 -0.321 0.000 0.818 120 V CB 1.206 32.746 31.823 -0.472 0.000 1.019 120 V HN 0.591 nan 8.190 nan 0.000 0.434 121 K N 4.757 124.985 120.400 -0.288 0.000 2.253 121 K HA 0.566 4.882 4.320 -0.006 0.000 0.277 121 K C -1.328 175.180 176.600 -0.154 0.000 1.053 121 K CA -0.392 55.806 56.287 -0.147 0.000 0.892 121 K CB 0.597 33.080 32.500 -0.028 0.000 1.102 121 K HN 0.453 nan 8.250 nan 0.000 0.469 122 F N 1.583 121.612 119.950 0.131 0.000 2.421 122 F HA 0.321 4.844 4.527 -0.007 0.000 0.337 122 F C 0.340 176.434 175.800 0.489 0.000 1.105 122 F CA -0.450 57.727 58.000 0.296 0.000 1.049 122 F CB 2.045 41.109 39.000 0.107 0.000 1.139 122 F HN 0.330 nan 8.300 nan 0.000 0.479 123 S N 3.463 119.576 115.700 0.689 0.000 2.536 123 S HA 0.851 5.317 4.470 -0.006 0.000 0.298 123 S C -1.515 173.160 174.600 0.124 0.000 1.083 123 S CA -0.626 57.826 58.200 0.420 0.000 0.995 123 S CB 2.175 65.495 63.200 0.200 0.000 1.058 123 S HN 0.499 nan 8.310 nan 0.000 0.488 124 L N 1.811 122.900 121.223 -0.223 0.000 2.582 124 L HA 0.685 5.021 4.340 -0.006 0.000 0.257 124 L C -1.905 174.766 176.870 -0.332 0.000 0.974 124 L CA -0.440 54.080 54.840 -0.533 0.000 0.851 124 L CB 1.841 43.035 42.059 -1.442 0.000 1.424 124 L HN 0.480 nan 8.230 nan 0.000 0.412 125 V N 2.319 122.079 119.914 -0.257 0.000 2.409 125 V HA 0.547 4.663 4.120 -0.006 0.000 0.291 125 V C -0.152 175.847 176.094 -0.159 0.000 1.020 125 V CA -0.454 61.747 62.300 -0.165 0.000 0.848 125 V CB 1.640 33.400 31.823 -0.105 0.000 0.990 125 V HN 0.784 nan 8.190 nan 0.000 0.430 126 S N 5.179 120.800 115.700 -0.132 0.000 2.416 126 S HA 0.346 4.813 4.470 -0.006 0.000 0.287 126 S C 0.200 174.767 174.600 -0.055 0.000 1.139 126 S CA -0.693 57.451 58.200 -0.093 0.000 1.058 126 S CB -0.157 62.996 63.200 -0.078 0.000 0.967 126 S HN 0.792 nan 8.310 nan 0.000 0.495 127 N N 3.454 122.131 118.700 -0.037 0.000 2.415 127 N HA 0.105 4.842 4.740 -0.006 0.000 0.248 127 N C -0.426 175.088 175.510 0.006 0.000 1.271 127 N CA -0.166 52.873 53.050 -0.018 0.000 0.913 127 N CB 0.253 38.733 38.487 -0.012 0.000 1.129 127 N HN 0.705 nan 8.380 nan 0.000 0.444 128 D N -0.514 119.890 120.400 0.006 0.000 2.458 128 D HA 0.272 4.909 4.640 -0.006 0.000 0.243 128 D C 1.165 177.490 176.300 0.041 0.000 1.146 128 D CA 1.370 55.383 54.000 0.022 0.000 0.877 128 D CB 0.055 40.864 40.800 0.014 0.000 1.176 128 D HN 0.676 nan 8.370 nan 0.000 0.461 129 G N 2.550 111.389 108.800 0.065 0.000 2.199 129 G HA2 -0.273 3.683 3.960 -0.006 0.000 0.254 129 G HA3 -0.273 3.683 3.960 -0.006 0.000 0.254 129 G C 0.586 175.542 174.900 0.093 0.000 0.982 129 G CA 0.323 45.469 45.100 0.075 0.000 0.632 129 G HN 0.711 nan 8.290 nan 0.000 0.529 130 T N 1.875 116.492 114.554 0.105 0.000 2.831 130 T HA 0.322 4.668 4.350 -0.006 0.000 0.291 130 T C 1.105 175.933 174.700 0.212 0.000 0.981 130 T CA 0.992 63.163 62.100 0.117 0.000 1.174 130 T CB 0.231 69.148 68.868 0.081 0.000 0.929 130 T HN 0.589 nan 8.240 nan 0.000 0.532 131 N N 1.923 120.721 118.700 0.163 0.000 2.732 131 N HA -0.244 4.492 4.740 -0.006 0.000 0.250 131 N C 1.129 176.690 175.510 0.085 0.000 1.097 131 N CA 1.938 55.100 53.050 0.187 0.000 0.812 131 N CB -1.378 37.288 38.487 0.298 0.000 1.148 131 N HN 1.162 nan 8.380 nan 0.000 0.572 132 G N -2.661 106.172 108.800 0.055 0.000 2.194 132 G HA2 -0.345 3.611 3.960 -0.006 0.000 0.236 132 G HA3 -0.345 3.611 3.960 -0.006 0.000 0.236 132 G C -0.133 174.697 174.900 -0.117 0.000 0.987 132 G CA 0.192 45.266 45.100 -0.043 0.000 0.635 132 G HN 0.415 nan 8.290 nan 0.000 0.520 133 Y N 1.721 122.027 120.300 0.010 0.000 2.359 133 Y HA 0.462 5.009 4.550 -0.005 0.000 0.334 133 Y C -1.712 174.146 175.900 -0.070 0.000 1.058 133 Y CA -1.977 56.099 58.100 -0.042 0.000 1.244 133 Y CB 0.774 39.227 38.460 -0.011 0.000 1.187 133 Y HN -0.004 nan 8.280 nan 0.000 0.510 134 P HA 0.195 nan 4.420 nan 0.000 0.268 134 P C 0.222 177.521 177.300 -0.001 0.000 1.205 134 P CA 0.317 63.384 63.100 -0.056 0.000 0.771 134 P CB 1.062 32.644 31.700 -0.197 0.000 0.858 135 G N 1.499 110.298 108.800 -0.003 0.000 2.694 135 G HA2 0.398 4.354 3.960 -0.006 0.000 0.246 135 G HA3 0.398 4.354 3.960 -0.006 0.000 0.246 135 G C -1.226 173.662 174.900 -0.020 0.000 1.205 135 G CA -0.791 44.298 45.100 -0.019 0.000 0.891 135 G HN 0.553 nan 8.290 nan 0.000 0.515 136 K N -0.381 120.003 120.400 -0.026 0.000 2.219 136 K HA 0.552 4.868 4.320 -0.006 0.000 0.258 136 K C -0.624 175.934 176.600 -0.070 0.000 1.008 136 K CA -0.116 56.147 56.287 -0.039 0.000 0.928 136 K CB 1.206 33.683 32.500 -0.038 0.000 0.983 136 K HN 0.304 nan 8.250 nan 0.000 0.484 137 I N 2.100 122.615 120.570 -0.092 0.000 2.362 137 I HA 0.135 4.301 4.170 -0.006 0.000 0.289 137 I C -0.452 175.579 176.117 -0.143 0.000 0.994 137 I CA -0.782 60.426 61.300 -0.153 0.000 1.158 137 I CB 1.698 39.575 38.000 -0.204 0.000 1.315 137 I HN 0.642 nan 8.210 nan 0.000 0.451 138 E N 7.698 127.817 120.200 -0.135 0.000 2.089 138 E HA 0.482 4.829 4.350 -0.006 0.000 0.284 138 E C -0.846 175.703 176.600 -0.085 0.000 1.023 138 E CA -0.342 56.002 56.400 -0.094 0.000 0.819 138 E CB 1.337 31.003 29.700 -0.057 0.000 1.076 138 E HN 0.492 nan 8.360 nan 0.000 0.396 139 M N 1.728 121.301 119.600 -0.044 0.000 2.644 139 M HA 0.404 4.880 4.480 -0.006 0.000 0.316 139 M C -0.260 176.167 176.300 0.213 0.000 1.200 139 M CA -0.738 54.611 55.300 0.081 0.000 0.944 139 M CB 2.182 34.894 32.600 0.188 0.000 1.691 139 M HN 0.456 nan 8.290 nan 0.000 0.471 140 S N 0.739 116.621 115.700 0.304 0.000 2.543 140 S HA 0.735 5.201 4.470 -0.006 0.000 0.271 140 S C -1.498 173.264 174.600 0.270 0.000 1.148 140 S CA -0.812 57.593 58.200 0.342 0.000 0.914 140 S CB 1.558 64.883 63.200 0.208 0.000 1.096 140 S HN 0.454 nan 8.310 nan 0.000 0.471 141 V N 3.053 123.101 119.914 0.223 0.000 2.407 141 V HA 0.555 4.671 4.120 -0.006 0.000 0.291 141 V C -0.219 175.810 176.094 -0.107 0.000 1.018 141 V CA -0.407 61.821 62.300 -0.120 0.000 0.842 141 V CB 1.634 33.250 31.823 -0.346 0.000 0.996 141 V HN 1.012 nan 8.190 nan 0.000 0.426 142 T N 4.788 119.218 114.554 -0.206 0.000 2.758 142 T HA 0.460 4.806 4.350 -0.006 0.000 0.285 142 T C -0.448 174.097 174.700 -0.258 0.000 0.981 142 T CA -0.311 61.712 62.100 -0.128 0.000 0.965 142 T CB 0.177 69.038 68.868 -0.011 0.000 0.927 142 T HN 0.567 nan 8.240 nan 0.000 0.448 143 H N 2.037 121.030 119.070 -0.129 0.000 2.459 143 H HA 0.592 5.144 4.556 -0.006 0.000 0.332 143 H C 0.120 175.361 175.328 -0.145 0.000 1.094 143 H CA -0.392 55.545 56.048 -0.184 0.000 1.224 143 H CB 1.675 31.000 29.762 -0.728 0.000 1.449 143 H HN 0.713 nan 8.280 nan 0.000 0.484 144 S N 2.740 118.562 115.700 0.204 0.000 2.599 144 S HA 0.644 5.110 4.470 -0.006 0.000 0.287 144 S C -1.228 173.633 174.600 0.435 0.000 1.105 144 S CA -0.852 57.475 58.200 0.212 0.000 0.899 144 S CB 2.479 65.753 63.200 0.123 0.000 1.100 144 S HN 0.351 nan 8.310 nan 0.000 0.482 145 F N 2.023 122.072 119.950 0.164 0.000 2.569 145 F HA 0.641 5.164 4.527 -0.007 0.000 0.312 145 F C -1.374 174.496 175.800 0.116 0.000 1.109 145 F CA -0.961 57.141 58.000 0.170 0.000 0.919 145 F CB 1.931 41.017 39.000 0.142 0.000 1.211 145 F HN 0.952 nan 8.300 nan 0.000 0.446 146 D N 1.960 122.132 120.400 -0.379 0.000 2.553 146 D HA 0.265 4.901 4.640 -0.006 0.000 0.249 146 D C -0.010 175.997 176.300 -0.489 0.000 1.062 146 D CA -0.498 53.313 54.000 -0.314 0.000 1.085 146 D CB 0.693 41.411 40.800 -0.135 0.000 1.350 146 D HN 0.323 nan 8.370 nan 0.000 0.575 147 D N -0.795 119.459 120.400 -0.245 0.000 2.350 147 D HA -0.055 4.581 4.640 -0.006 0.000 0.216 147 D C 0.121 176.328 176.300 -0.155 0.000 0.968 147 D CA 0.727 54.618 54.000 -0.183 0.000 0.894 147 D CB 0.027 40.773 40.800 -0.089 0.000 0.909 147 D HN 0.391 nan 8.370 nan 0.000 0.520 148 D N 0.525 120.829 120.400 -0.161 0.000 2.342 148 D HA 0.006 4.642 4.640 -0.006 0.000 0.221 148 D C 0.101 176.346 176.300 -0.092 0.000 1.101 148 D CA -0.104 53.841 54.000 -0.092 0.000 0.837 148 D CB 0.256 41.025 40.800 -0.051 0.000 0.938 148 D HN 0.024 nan 8.370 nan 0.000 0.508 149 N N 1.082 119.669 118.700 -0.188 0.000 2.776 149 N HA -0.170 4.566 4.740 -0.006 0.000 0.250 149 N C -0.489 175.199 175.510 0.297 0.000 1.112 149 N CA 0.759 53.823 53.050 0.023 0.000 0.733 149 N CB -1.273 37.308 38.487 0.157 0.000 1.097 149 N HN 0.397 nan 8.380 nan 0.000 0.558 150 K N 0.036 120.513 120.400 0.128 0.000 2.213 150 K HA 0.308 4.625 4.320 -0.006 0.000 0.270 150 K C -0.156 176.758 176.600 0.525 0.000 1.002 150 K CA -0.647 55.823 56.287 0.306 0.000 0.868 150 K CB 1.139 33.713 32.500 0.124 0.000 1.093 150 K HN 0.164 nan 8.250 nan 0.000 0.454 151 W N 5.614 127.150 121.300 0.394 0.000 2.329 151 W HA 0.338 4.994 4.660 -0.006 0.000 0.312 151 W C -0.971 175.710 176.519 0.270 0.000 1.054 151 W CA -1.148 56.378 57.345 0.300 0.000 1.245 151 W CB 0.624 29.997 29.460 -0.144 0.000 1.255 151 W HN 0.399 nan 8.180 nan 0.000 0.436 152 K N 6.856 127.384 120.400 0.214 0.000 2.259 152 K HA 0.636 4.952 4.320 -0.006 0.000 0.252 152 K C -1.272 175.273 176.600 -0.091 0.000 0.936 152 K CA -0.700 55.564 56.287 -0.039 0.000 0.810 152 K CB 1.202 33.712 32.500 0.017 0.000 1.143 152 K HN 0.583 nan 8.250 nan 0.000 0.427 153 I N 3.290 123.740 120.570 -0.200 0.000 2.389 153 I HA 0.234 4.400 4.170 -0.006 0.000 0.288 153 I C -0.877 175.130 176.117 -0.184 0.000 0.999 153 I CA -0.948 60.176 61.300 -0.293 0.000 1.129 153 I CB 1.417 39.207 38.000 -0.350 0.000 1.288 153 I HN 0.608 nan 8.210 nan 0.000 0.444 154 H N 6.141 125.003 119.070 -0.347 0.000 2.539 154 H HA 0.519 5.072 4.556 -0.006 0.000 0.332 154 H C -1.678 173.532 175.328 -0.196 0.000 1.031 154 H CA -0.546 55.406 56.048 -0.161 0.000 1.206 154 H CB 0.842 30.556 29.762 -0.079 0.000 1.446 154 H HN 0.345 nan 8.280 nan 0.000 0.496 155 Y N 2.456 122.533 120.300 -0.372 0.000 2.387 155 Y HA 0.439 4.986 4.550 -0.006 0.000 0.330 155 Y C 0.138 175.903 175.900 -0.226 0.000 1.133 155 Y CA -0.611 57.413 58.100 -0.126 0.000 1.152 155 Y CB 1.559 40.142 38.460 0.204 0.000 1.215 155 Y HN 0.580 nan 8.280 nan 0.000 0.466 156 E N 1.224 121.529 120.200 0.175 0.000 2.331 156 E HA 0.840 5.186 4.350 -0.006 0.000 0.275 156 E C -1.536 175.178 176.600 0.190 0.000 0.895 156 E CA -1.202 55.290 56.400 0.154 0.000 0.753 156 E CB 2.552 32.285 29.700 0.055 0.000 1.216 156 E HN 0.645 nan 8.360 nan 0.000 0.434 157 A N 2.371 125.256 122.820 0.109 0.000 2.604 157 A HA 0.707 5.023 4.320 -0.006 0.000 0.295 157 A C -1.784 175.715 177.584 -0.143 0.000 1.067 157 A CA -0.611 51.334 52.037 -0.153 0.000 0.683 157 A CB 1.270 19.819 19.000 -0.752 0.000 1.281 157 A HN 0.391 nan 8.150 nan 0.000 0.407 158 I N 0.974 121.434 120.570 -0.183 0.000 2.607 158 I HA 0.531 4.698 4.170 -0.006 0.000 0.290 158 I C 0.012 176.035 176.117 -0.157 0.000 1.129 158 I CA -0.291 60.933 61.300 -0.128 0.000 1.042 158 I CB 1.526 39.488 38.000 -0.064 0.000 1.242 158 I HN 0.631 nan 8.210 nan 0.000 0.421 159 S N 3.015 118.633 115.700 -0.137 0.000 2.537 159 S HA 0.435 4.901 4.470 -0.006 0.000 0.301 159 S C 0.377 174.937 174.600 -0.066 0.000 1.092 159 S CA -0.359 57.772 58.200 -0.115 0.000 1.048 159 S CB 1.416 64.544 63.200 -0.120 0.000 1.053 159 S HN 0.538 nan 8.310 nan 0.000 0.501 160 D N 2.073 122.442 120.400 -0.053 0.000 2.289 160 D HA 0.205 4.841 4.640 -0.006 0.000 0.207 160 D C -0.012 176.273 176.300 -0.024 0.000 0.966 160 D CA 1.115 55.096 54.000 -0.032 0.000 0.868 160 D CB 0.297 41.082 40.800 -0.025 0.000 0.943 160 D HN 0.458 nan 8.370 nan 0.000 0.514 161 K N 0.371 120.753 120.400 -0.031 0.000 2.443 161 K HA 0.249 4.565 4.320 -0.006 0.000 0.251 161 K C -1.185 175.393 176.600 -0.036 0.000 0.972 161 K CA -0.903 55.370 56.287 -0.024 0.000 0.833 161 K CB 1.857 34.345 32.500 -0.021 0.000 1.317 161 K HN -0.249 nan 8.250 nan 0.000 0.441 162 D N 1.541 121.925 120.400 -0.028 0.000 2.487 162 D HA 0.058 4.694 4.640 -0.006 0.000 0.243 162 D C 0.082 176.338 176.300 -0.074 0.000 1.154 162 D CA 0.939 54.920 54.000 -0.031 0.000 0.876 162 D CB 1.074 41.869 40.800 -0.009 0.000 1.161 162 D HN 0.398 nan 8.370 nan 0.000 0.478 163 T N 0.157 114.679 114.554 -0.052 0.000 2.587 163 T HA 0.623 4.969 4.350 -0.006 0.000 0.282 163 T C -1.427 173.279 174.700 0.011 0.000 1.018 163 T CA -0.465 61.602 62.100 -0.056 0.000 1.120 163 T CB 0.730 69.587 68.868 -0.019 0.000 1.538 163 T HN 0.144 nan 8.240 nan 0.000 0.480 164 V N 0.225 120.193 119.914 0.091 0.000 2.789 164 V HA 0.952 5.068 4.120 -0.006 0.000 0.311 164 V C -1.505 174.712 176.094 0.206 0.000 1.073 164 V CA -0.867 61.510 62.300 0.129 0.000 0.921 164 V CB 1.576 33.470 31.823 0.118 0.000 1.009 164 V HN 0.768 nan 8.190 nan 0.000 0.426 165 F N 3.352 123.241 119.950 -0.103 0.000 2.605 165 F HA 0.748 5.271 4.527 -0.007 0.000 0.320 165 F C -0.581 175.035 175.800 -0.307 0.000 1.159 165 F CA -0.370 57.468 58.000 -0.269 0.000 0.999 165 F CB 2.181 40.930 39.000 -0.419 0.000 1.258 165 F HN 0.798 nan 8.300 nan 0.000 0.464 166 N N 6.286 124.598 118.700 -0.647 0.000 2.926 166 N HA 0.278 5.015 4.740 -0.006 0.000 0.201 166 N C -3.271 171.937 175.510 -0.503 0.000 1.419 166 N CA -1.106 51.691 53.050 -0.421 0.000 0.838 166 N CB 1.422 39.811 38.487 -0.164 0.000 1.534 166 N HN 0.142 nan 8.380 nan 0.000 0.569 167 P HA 0.394 nan 4.420 nan 0.000 0.277 167 P C -0.410 176.613 177.300 -0.461 0.000 1.271 167 P CA -0.106 62.639 63.100 -0.590 0.000 0.795 167 P CB 1.688 32.976 31.700 -0.686 0.000 1.101 168 T N -2.052 112.351 114.554 -0.251 0.000 2.739 168 T HA 0.613 4.959 4.350 -0.006 0.000 0.303 168 T C -1.160 173.630 174.700 0.149 0.000 1.389 168 T CA -0.606 61.430 62.100 -0.107 0.000 1.001 168 T CB 0.763 69.588 68.868 -0.072 0.000 1.436 168 T HN 0.484 nan 8.240 nan 0.000 0.500 169 G N 0.680 109.630 108.800 0.251 0.000 2.368 169 G HA2 0.462 4.419 3.960 -0.006 0.000 0.320 169 G HA3 0.462 4.419 3.960 -0.006 0.000 0.320 169 G C -0.257 174.774 174.900 0.218 0.000 1.158 169 G CA -0.179 45.111 45.100 0.317 0.000 0.912 169 G HN 0.745 nan 8.290 nan 0.000 0.456 170 H N 3.006 122.145 119.070 0.115 0.000 2.550 170 H HA 0.206 4.758 4.556 -0.007 0.000 0.304 170 H C 0.687 175.985 175.328 -0.050 0.000 1.086 170 H CA -0.235 55.817 56.048 0.007 0.000 1.089 170 H CB 0.405 30.192 29.762 0.041 0.000 1.528 170 H HN 0.288 nan 8.280 nan 0.000 0.539 171 V N 1.338 121.301 119.914 0.082 0.000 2.843 171 V HA 0.014 4.130 4.120 -0.006 0.000 0.305 171 V C -0.769 175.209 176.094 -0.193 0.000 1.065 171 V CA 0.154 62.434 62.300 -0.034 0.000 1.116 171 V CB 0.525 32.274 31.823 -0.125 0.000 0.968 171 V HN 0.274 nan 8.190 nan 0.000 0.487 172 Y N 5.531 125.730 120.300 -0.167 0.000 2.341 172 Y HA 0.567 5.113 4.550 -0.006 0.000 0.338 172 Y C -0.166 175.568 175.900 -0.277 0.000 0.965 172 Y CA -0.353 57.667 58.100 -0.133 0.000 1.108 172 Y CB 1.627 40.051 38.460 -0.060 0.000 1.180 172 Y HN 0.575 nan 8.280 nan 0.000 0.458 173 F N 2.049 122.114 119.950 0.190 0.000 2.440 173 F HA 0.449 4.972 4.527 -0.007 0.000 0.328 173 F C 0.251 176.115 175.800 0.107 0.000 1.070 173 F CA -0.706 57.400 58.000 0.176 0.000 1.011 173 F CB 1.293 40.445 39.000 0.253 0.000 1.226 173 F HN 0.419 nan 8.300 nan 0.000 0.491 174 N N 2.213 121.117 118.700 0.340 0.000 2.969 174 N HA 0.135 4.872 4.740 -0.006 0.000 0.230 174 N C -0.138 175.565 175.510 0.322 0.000 1.397 174 N CA -0.079 53.118 53.050 0.245 0.000 0.762 174 N CB 0.422 38.939 38.487 0.050 0.000 1.495 174 N HN 0.606 nan 8.380 nan 0.000 0.583 175 L N 0.671 122.213 121.223 0.531 0.000 2.450 175 L HA -0.047 4.289 4.340 -0.006 0.000 0.224 175 L C 1.403 178.336 176.870 0.106 0.000 1.149 175 L CA 0.563 55.504 54.840 0.168 0.000 0.816 175 L CB -0.225 41.731 42.059 -0.172 0.000 0.932 175 L HN 0.383 nan 8.230 nan 0.000 0.449 176 N N 0.800 119.634 118.700 0.223 0.000 2.459 176 N HA -0.065 4.671 4.740 -0.006 0.000 0.181 176 N C 1.636 177.215 175.510 0.116 0.000 1.046 176 N CA 1.129 54.271 53.050 0.153 0.000 0.904 176 N CB 0.198 38.788 38.487 0.173 0.000 0.964 176 N HN 0.444 nan 8.380 nan 0.000 0.444 177 G N 0.923 109.804 108.800 0.134 0.000 2.155 177 G HA2 -0.248 3.708 3.960 -0.006 0.000 0.257 177 G HA3 -0.248 3.708 3.960 -0.006 0.000 0.257 177 G C -0.321 174.690 174.900 0.183 0.000 0.983 177 G CA 0.571 45.769 45.100 0.163 0.000 0.676 177 G HN 0.480 nan 8.290 nan 0.000 0.528 178 D N -0.869 119.604 120.400 0.123 0.000 2.855 178 D HA 0.653 5.289 4.640 -0.006 0.000 0.241 178 D C 1.080 177.403 176.300 0.040 0.000 1.277 178 D CA 0.309 54.372 54.000 0.104 0.000 0.918 178 D CB 1.051 41.911 40.800 0.100 0.000 1.462 178 D HN 0.416 nan 8.370 nan 0.000 0.559 179 A N 2.615 125.432 122.820 -0.004 0.000 2.076 179 A HA -0.132 4.185 4.320 -0.006 0.000 0.220 179 A C 1.783 179.353 177.584 -0.023 0.000 1.160 179 A CA 1.881 53.862 52.037 -0.093 0.000 0.653 179 A CB -0.369 18.552 19.000 -0.131 0.000 0.801 179 A HN 0.574 nan 8.150 nan 0.000 0.455 180 S N -0.785 114.931 115.700 0.027 0.000 2.603 180 S HA 0.102 4.569 4.470 -0.006 0.000 0.220 180 S C 0.250 174.871 174.600 0.035 0.000 0.967 180 S CA -0.041 58.181 58.200 0.036 0.000 0.920 180 S CB -0.128 63.102 63.200 0.049 0.000 0.773 180 S HN 0.589 nan 8.310 nan 0.000 0.529 181 E N 2.042 122.263 120.200 0.034 0.000 2.158 181 E HA 0.381 4.727 4.350 -0.006 0.000 0.271 181 E C -0.677 175.939 176.600 0.026 0.000 0.911 181 E CA -0.450 55.979 56.400 0.048 0.000 0.767 181 E CB 1.734 31.480 29.700 0.076 0.000 1.120 181 E HN 0.324 nan 8.360 nan 0.000 0.405 182 S N 1.673 117.387 115.700 0.023 0.000 2.572 182 S HA 0.010 4.476 4.470 -0.006 0.000 0.279 182 S C 1.091 175.682 174.600 -0.015 0.000 1.341 182 S CA -0.606 57.589 58.200 -0.008 0.000 1.043 182 S CB 0.928 64.135 63.200 0.011 0.000 0.887 182 S HN 0.444 nan 8.310 nan 0.000 0.516 183 V N 2.023 121.877 119.914 -0.101 0.000 3.646 183 V HA 0.150 4.266 4.120 -0.006 0.000 0.277 183 V C 1.717 177.775 176.094 -0.060 0.000 1.274 183 V CA 1.071 63.160 62.300 -0.353 0.000 1.164 183 V CB -1.517 29.928 31.823 -0.629 0.000 0.926 183 V HN 0.987 nan 8.190 nan 0.000 0.442 184 E N 2.801 123.093 120.200 0.154 0.000 2.401 184 E HA -0.255 4.091 4.350 -0.006 0.000 0.199 184 E C 1.503 177.998 176.600 -0.175 0.000 1.023 184 E CA 1.478 57.992 56.400 0.191 0.000 0.859 184 E CB -0.532 29.359 29.700 0.319 0.000 0.780 184 E HN 0.782 nan 8.360 nan 0.000 0.523 185 N N 0.355 118.939 118.700 -0.194 0.000 2.336 185 N HA -0.036 4.701 4.740 -0.006 0.000 0.189 185 N C -0.521 175.035 175.510 0.076 0.000 1.113 185 N CA 0.007 52.811 53.050 -0.410 0.000 0.858 185 N CB -0.155 38.205 38.487 -0.212 0.000 0.970 185 N HN 0.133 nan 8.380 nan 0.000 0.471 186 H N -0.152 118.881 119.070 -0.061 0.000 2.482 186 H HA 0.648 5.201 4.556 -0.006 0.000 0.344 186 H C 0.536 175.870 175.328 0.009 0.000 1.151 186 H CA -0.421 55.625 56.048 -0.003 0.000 1.300 186 H CB 1.215 30.948 29.762 -0.047 0.000 1.494 186 H HN 0.221 nan 8.280 nan 0.000 0.542 187 G N 0.982 109.832 108.800 0.084 0.000 2.367 187 G HA2 0.460 4.416 3.960 -0.006 0.000 0.314 187 G HA3 0.460 4.416 3.960 -0.006 0.000 0.314 187 G C -1.209 173.672 174.900 -0.030 0.000 1.130 187 G CA -0.383 44.774 45.100 0.096 0.000 0.864 187 G HN 0.477 nan 8.290 nan 0.000 0.486 188 L N 1.688 122.903 121.223 -0.013 0.000 2.385 188 L HA 0.821 5.157 4.340 -0.006 0.000 0.273 188 L C -0.141 176.722 176.870 -0.012 0.000 0.990 188 L CA -1.004 53.759 54.840 -0.129 0.000 0.821 188 L CB 1.969 43.740 42.059 -0.481 0.000 1.279 188 L HN 0.742 nan 8.230 nan 0.000 0.412 189 R N 4.408 124.864 120.500 -0.073 0.000 2.561 189 R HA 0.843 5.179 4.340 -0.006 0.000 0.297 189 R C -2.075 174.171 176.300 -0.090 0.000 0.969 189 R CA -0.860 55.226 56.100 -0.023 0.000 0.879 189 R CB 1.782 32.062 30.300 -0.034 0.000 1.178 189 R HN 0.607 nan 8.270 nan 0.000 0.445 190 L N 2.802 124.006 121.223 -0.033 0.000 2.516 190 L HA 0.570 4.906 4.340 -0.006 0.000 0.267 190 L C -0.870 175.988 176.870 -0.020 0.000 0.957 190 L CA -0.273 54.522 54.840 -0.076 0.000 0.860 190 L CB 2.309 44.286 42.059 -0.136 0.000 1.265 190 L HN 0.938 nan 8.230 nan 0.000 0.403 191 A N 4.521 127.318 122.820 -0.039 0.000 3.029 191 A HA 0.733 5.049 4.320 -0.006 0.000 0.251 191 A C 0.240 177.843 177.584 0.033 0.000 1.749 191 A CA 0.478 52.510 52.037 -0.010 0.000 1.386 191 A CB -1.034 17.946 19.000 -0.034 0.000 1.043 191 A HN 1.046 nan 8.150 nan 0.000 0.638 192 A N -0.372 122.492 122.820 0.074 0.000 2.408 192 A HA 0.631 4.947 4.320 -0.006 0.000 0.295 192 A C 0.571 178.243 177.584 0.147 0.000 1.040 192 A CA -0.239 51.882 52.037 0.139 0.000 0.707 192 A CB 1.017 20.166 19.000 0.247 0.000 1.235 192 A HN 0.377 nan 8.150 nan 0.000 0.418 193 S N 0.893 116.662 115.700 0.115 0.000 2.524 193 S HA 0.219 4.686 4.470 -0.006 0.000 0.215 193 S C 0.721 175.378 174.600 0.096 0.000 0.986 193 S CA 0.246 58.496 58.200 0.083 0.000 0.911 193 S CB 0.124 63.355 63.200 0.051 0.000 0.805 193 S HN 0.718 nan 8.310 nan 0.000 0.501 194 R N 0.102 120.684 120.500 0.137 0.000 2.836 194 R HA 0.699 5.035 4.340 -0.006 0.000 0.269 194 R C -1.216 175.201 176.300 0.195 0.000 1.010 194 R CA -0.823 55.365 56.100 0.146 0.000 0.930 194 R CB 1.868 32.230 30.300 0.103 0.000 1.218 194 R HN 0.316 nan 8.270 nan 0.000 0.473 195 F N -1.872 117.986 119.950 -0.153 0.000 2.715 195 F HA 0.738 5.261 4.527 -0.006 0.000 0.318 195 F C -1.555 174.121 175.800 -0.207 0.000 1.141 195 F CA -1.323 56.478 58.000 -0.332 0.000 0.950 195 F CB 1.363 39.878 39.000 -0.807 0.000 1.374 195 F HN 0.122 nan 8.300 nan 0.000 0.477 196 V N 2.708 122.226 119.914 -0.659 0.000 2.334 196 V HA 0.410 4.526 4.120 -0.006 0.000 0.281 196 V C -2.370 173.269 176.094 -0.759 0.000 1.016 196 V CA -1.814 60.136 62.300 -0.584 0.000 0.832 196 V CB 0.829 32.491 31.823 -0.269 0.000 0.999 196 V HN 0.507 nan 8.190 nan 0.000 0.439 197 P HA 0.361 nan 4.420 nan 0.000 0.277 197 P C -0.687 176.501 177.300 -0.187 0.000 1.240 197 P CA -0.277 62.552 63.100 -0.451 0.000 0.798 197 P CB 0.988 32.510 31.700 -0.297 0.000 0.979 198 L N 2.179 123.357 121.223 -0.074 0.000 2.325 198 L HA 0.337 4.674 4.340 -0.006 0.000 0.279 198 L C 2.022 178.870 176.870 -0.038 0.000 1.054 198 L CA -0.645 54.149 54.840 -0.077 0.000 0.804 198 L CB 0.889 42.888 42.059 -0.100 0.000 1.200 198 L HN 0.431 nan 8.230 nan 0.000 0.436 199 K N 0.938 121.313 120.400 -0.042 0.000 2.009 199 K HA -0.173 4.143 4.320 -0.006 0.000 0.210 199 K C -0.039 176.558 176.600 -0.005 0.000 1.049 199 K CA 2.202 58.475 56.287 -0.023 0.000 0.929 199 K CB 0.256 32.742 32.500 -0.024 0.000 0.714 199 K HN 0.936 nan 8.250 nan 0.000 0.440 200 D N -3.633 116.763 120.400 -0.007 0.000 3.182 200 D HA -0.128 4.508 4.640 -0.006 0.000 0.352 200 D C 0.056 176.358 176.300 0.002 0.000 1.421 200 D CA -0.666 53.338 54.000 0.007 0.000 0.912 200 D CB -0.219 40.585 40.800 0.007 0.000 1.461 200 D HN -0.062 nan 8.370 nan 0.000 0.548 201 Q N 0.273 120.080 119.800 0.012 0.000 2.439 201 Q HA -0.122 4.214 4.340 -0.006 0.000 0.211 201 Q C 1.051 177.052 176.000 0.001 0.000 0.978 201 Q CA 2.321 58.132 55.803 0.014 0.000 0.897 201 Q CB -0.680 28.074 28.738 0.027 0.000 0.956 201 Q HN 0.669 nan 8.270 nan 0.000 0.483 202 T N -3.001 111.549 114.554 -0.007 0.000 3.088 202 T HA 0.089 4.435 4.350 -0.006 0.000 0.259 202 T C 0.215 174.896 174.700 -0.033 0.000 1.122 202 T CA 0.661 62.753 62.100 -0.013 0.000 1.095 202 T CB -0.047 68.814 68.868 -0.010 0.000 0.930 202 T HN 0.518 nan 8.240 nan 0.000 0.508 203 E N 0.217 120.390 120.200 -0.043 0.000 3.628 203 E HA -0.176 4.170 4.350 -0.006 0.000 0.309 203 E C 0.165 176.715 176.600 -0.083 0.000 0.839 203 E CA 0.615 56.968 56.400 -0.078 0.000 1.123 203 E CB -2.258 27.380 29.700 -0.103 0.000 1.568 203 E HN 0.925 nan 8.360 nan 0.000 0.440 204 I N -2.107 118.427 120.570 -0.060 0.000 2.945 204 I HA 0.317 4.483 4.170 -0.006 0.000 0.292 204 I C 1.160 177.236 176.117 -0.068 0.000 1.093 204 I CA -1.138 60.127 61.300 -0.058 0.000 1.336 204 I CB 0.532 38.508 38.000 -0.039 0.000 1.435 204 I HN -0.112 nan 8.210 nan 0.000 0.593 205 V N 1.928 121.800 119.914 -0.070 0.000 2.843 205 V HA 0.242 4.358 4.120 -0.006 0.000 0.305 205 V C 1.421 177.475 176.094 -0.066 0.000 1.065 205 V CA -0.224 62.028 62.300 -0.081 0.000 1.116 205 V CB 0.880 32.653 31.823 -0.085 0.000 0.968 205 V HN 0.986 nan 8.190 nan 0.000 0.487 206 R N 2.428 122.882 120.500 -0.077 0.000 2.092 206 R HA 0.179 4.516 4.340 -0.006 0.000 0.231 206 R C 1.643 177.914 176.300 -0.048 0.000 1.119 206 R CA 1.731 57.796 56.100 -0.058 0.000 0.970 206 R CB -0.258 30.004 30.300 -0.063 0.000 0.864 206 R HN 1.361 nan 8.270 nan 0.000 0.440 207 G N -0.043 108.723 108.800 -0.057 0.000 2.421 207 G HA2 -0.180 3.776 3.960 -0.006 0.000 0.188 207 G HA3 -0.180 3.776 3.960 -0.006 0.000 0.188 207 G C -0.686 174.188 174.900 -0.043 0.000 1.001 207 G CA 0.060 45.135 45.100 -0.043 0.000 0.693 207 G HN 0.529 nan 8.290 nan 0.000 0.479 208 D N 0.263 120.630 120.400 -0.055 0.000 2.414 208 D HA 0.678 5.314 4.640 -0.006 0.000 0.241 208 D C -0.295 175.961 176.300 -0.073 0.000 1.008 208 D CA -0.921 53.050 54.000 -0.049 0.000 1.001 208 D CB 1.795 42.575 40.800 -0.033 0.000 1.277 208 D HN 0.232 nan 8.370 nan 0.000 0.538 209 I N 0.285 120.827 120.570 -0.047 0.000 2.406 209 I HA 0.332 4.498 4.170 -0.006 0.000 0.290 209 I C -0.575 175.544 176.117 0.003 0.000 0.999 209 I CA -0.983 60.292 61.300 -0.042 0.000 1.124 209 I CB 2.060 40.048 38.000 -0.019 0.000 1.289 209 I HN 0.086 nan 8.210 nan 0.000 0.441 210 V N 4.359 124.301 119.914 0.045 0.000 2.680 210 V HA 0.242 4.358 4.120 -0.006 0.000 0.309 210 V C -0.530 175.667 176.094 0.172 0.000 1.052 210 V CA -0.748 61.625 62.300 0.121 0.000 0.908 210 V CB 2.199 34.142 31.823 0.201 0.000 1.001 210 V HN 0.691 nan 8.190 nan 0.000 0.431 211 D N 2.469 122.927 120.400 0.097 0.000 2.383 211 D HA 0.300 4.936 4.640 -0.006 0.000 0.252 211 D C 0.751 177.066 176.300 0.025 0.000 1.166 211 D CA -0.048 53.989 54.000 0.062 0.000 0.879 211 D CB 0.826 41.646 40.800 0.034 0.000 1.164 211 D HN 0.539 nan 8.370 nan 0.000 0.462 212 I N 0.172 120.731 120.570 -0.018 0.000 4.025 212 I HA 0.229 4.395 4.170 -0.006 0.000 0.336 212 I C 0.195 176.258 176.117 -0.089 0.000 1.390 212 I CA -0.703 60.529 61.300 -0.112 0.000 1.099 212 I CB 0.028 37.875 38.000 -0.255 0.000 1.049 212 I HN 0.020 nan 8.210 nan 0.000 0.394 213 K N 3.186 123.557 120.400 -0.047 0.000 2.524 213 K HA 0.030 4.346 4.320 -0.006 0.000 0.279 213 K C 0.067 176.625 176.600 -0.070 0.000 0.993 213 K CA 0.262 56.517 56.287 -0.052 0.000 1.030 213 K CB -0.040 32.442 32.500 -0.030 0.000 0.891 213 K HN 0.337 nan 8.250 nan 0.000 0.488 214 N N -0.110 118.536 118.700 -0.090 0.000 2.741 214 N HA -0.165 4.571 4.740 -0.006 0.000 0.251 214 N C -0.031 175.414 175.510 -0.108 0.000 1.112 214 N CA 1.696 54.689 53.050 -0.095 0.000 0.750 214 N CB -1.678 36.770 38.487 -0.066 0.000 1.119 214 N HN 0.882 nan 8.380 nan 0.000 0.561 215 T N -4.074 110.397 114.554 -0.138 0.000 2.919 215 T HA 0.405 4.751 4.350 -0.006 0.000 0.282 215 T C 0.711 175.291 174.700 -0.201 0.000 1.020 215 T CA -0.663 61.351 62.100 -0.145 0.000 0.994 215 T CB 1.785 70.562 68.868 -0.152 0.000 1.180 215 T HN -0.167 nan 8.240 nan 0.000 0.566 216 D N 0.084 120.374 120.400 -0.184 0.000 2.378 216 D HA 0.043 4.679 4.640 -0.006 0.000 0.222 216 D C 1.407 177.531 176.300 -0.294 0.000 0.980 216 D CA 0.573 54.436 54.000 -0.228 0.000 0.907 216 D CB 0.036 40.755 40.800 -0.135 0.000 0.899 216 D HN 0.428 nan 8.370 nan 0.000 0.527 217 L N 0.229 121.309 121.223 -0.239 0.000 2.667 217 L HA 0.106 4.443 4.340 -0.006 0.000 0.232 217 L C 0.586 177.393 176.870 -0.104 0.000 1.138 217 L CA -0.173 54.603 54.840 -0.107 0.000 0.921 217 L CB 0.358 42.311 42.059 -0.176 0.000 1.180 217 L HN -0.238 nan 8.230 nan 0.000 0.487 218 D N 0.090 120.302 120.400 -0.314 0.000 2.339 218 D HA 0.094 4.730 4.640 -0.006 0.000 0.241 218 D C -0.097 175.928 176.300 -0.458 0.000 1.183 218 D CA -0.045 53.811 54.000 -0.240 0.000 0.859 218 D CB 0.654 41.333 40.800 -0.201 0.000 1.067 218 D HN -0.006 nan 8.370 nan 0.000 0.484 219 F N 2.401 122.289 119.950 -0.103 0.000 2.764 219 F HA 0.298 4.821 4.527 -0.007 0.000 0.310 219 F C 2.007 177.749 175.800 -0.096 0.000 1.124 219 F CA -0.519 57.410 58.000 -0.119 0.000 1.252 219 F CB 0.400 39.298 39.000 -0.169 0.000 1.010 219 F HN 0.229 nan 8.300 nan 0.000 0.518 220 R N 0.130 120.651 120.500 0.035 0.000 2.117 220 R HA -0.114 4.222 4.340 -0.006 0.000 0.243 220 R C 0.580 176.881 176.300 0.001 0.000 1.143 220 R CA 1.171 57.280 56.100 0.014 0.000 0.968 220 R CB -0.027 30.270 30.300 -0.004 0.000 0.863 220 R HN 0.341 nan 8.270 nan 0.000 0.444 221 Q N 0.605 120.399 119.800 -0.011 0.000 2.316 221 Q HA 0.110 4.446 4.340 -0.006 0.000 0.264 221 Q C -0.960 175.046 176.000 0.010 0.000 0.987 221 Q CA -0.366 55.430 55.803 -0.012 0.000 0.852 221 Q CB 2.068 30.787 28.738 -0.031 0.000 1.287 221 Q HN 0.123 nan 8.270 nan 0.000 0.448 222 E N 3.500 123.718 120.200 0.031 0.000 2.568 222 E HA -0.099 4.247 4.350 -0.006 0.000 0.262 222 E C -0.827 175.812 176.600 0.066 0.000 0.961 222 E CA 0.786 57.228 56.400 0.071 0.000 0.945 222 E CB 0.504 30.240 29.700 0.059 0.000 0.924 222 E HN 0.443 nan 8.360 nan 0.000 0.467 223 K N 3.254 123.739 120.400 0.143 0.000 2.536 223 K HA 0.245 4.561 4.320 -0.006 0.000 0.269 223 K C -0.892 175.803 176.600 0.158 0.000 0.965 223 K CA -1.035 55.296 56.287 0.073 0.000 0.860 223 K CB 1.191 33.631 32.500 -0.100 0.000 1.423 223 K HN 0.268 nan 8.250 nan 0.000 0.438 224 Q N 1.811 121.641 119.800 0.049 0.000 2.364 224 Q HA 0.103 4.439 4.340 -0.006 0.000 0.267 224 Q C 1.123 177.164 176.000 0.067 0.000 0.999 224 Q CA 0.128 55.966 55.803 0.059 0.000 0.886 224 Q CB 1.022 29.805 28.738 0.074 0.000 1.243 224 Q HN 0.672 nan 8.270 nan 0.000 0.415 225 L N 1.423 122.605 121.223 -0.068 0.000 2.265 225 L HA -0.230 4.106 4.340 -0.006 0.000 0.215 225 L C 2.244 178.823 176.870 -0.485 0.000 1.117 225 L CA 1.299 55.927 54.840 -0.352 0.000 0.782 225 L CB -0.358 41.350 42.059 -0.586 0.000 0.914 225 L HN 0.686 nan 8.230 nan 0.000 0.441 226 S N -0.623 115.001 115.700 -0.126 0.000 2.420 226 S HA -0.211 4.255 4.470 -0.006 0.000 0.237 226 S C 1.688 176.290 174.600 0.002 0.000 1.023 226 S CA 1.324 59.557 58.200 0.054 0.000 0.991 226 S CB -0.579 62.765 63.200 0.239 0.000 0.792 226 S HN 0.499 nan 8.310 nan 0.000 0.488 227 N N 2.432 121.108 118.700 -0.040 0.000 2.166 227 N HA -0.019 4.718 4.740 -0.006 0.000 0.186 227 N C 1.947 177.416 175.510 -0.068 0.000 1.019 227 N CA 1.447 54.462 53.050 -0.057 0.000 0.856 227 N CB -0.583 37.829 38.487 -0.126 0.000 0.993 227 N HN 0.654 nan 8.380 nan 0.000 0.426 228 A N 0.762 123.517 122.820 -0.108 0.000 1.874 228 A HA 0.043 4.360 4.320 -0.006 0.000 0.214 228 A C 1.993 179.572 177.584 -0.008 0.000 1.189 228 A CA 0.592 52.578 52.037 -0.084 0.000 0.615 228 A CB -0.883 18.052 19.000 -0.108 0.000 0.830 228 A HN 0.223 nan 8.150 nan 0.000 0.443 229 F N 0.413 120.344 119.950 -0.032 0.000 2.269 229 F HA -0.164 4.359 4.527 -0.007 0.000 0.301 229 F C 1.833 177.661 175.800 0.047 0.000 1.082 229 F CA 0.662 58.626 58.000 -0.060 0.000 1.360 229 F CB -0.087 38.830 39.000 -0.139 0.000 1.041 229 F HN 0.232 nan 8.300 nan 0.000 0.512 230 N N -0.190 118.642 118.700 0.220 0.000 2.353 230 N HA -0.031 4.706 4.740 -0.006 0.000 0.185 230 N C 0.626 176.200 175.510 0.107 0.000 1.098 230 N CA 0.179 53.323 53.050 0.157 0.000 0.872 230 N CB -0.006 38.551 38.487 0.117 0.000 0.970 230 N HN -0.048 nan 8.380 nan 0.000 0.467 231 S N 1.602 117.357 115.700 0.091 0.000 2.568 231 S HA 0.036 4.502 4.470 -0.006 0.000 0.282 231 S C 0.970 175.616 174.600 0.077 0.000 1.338 231 S CA -0.400 57.836 58.200 0.059 0.000 1.045 231 S CB 0.357 63.575 63.200 0.029 0.000 0.873 231 S HN 0.435 nan 8.310 nan 0.000 0.516 232 N N 3.504 122.237 118.700 0.055 0.000 2.234 232 N HA 0.134 4.871 4.740 -0.006 0.000 0.227 232 N C -0.269 175.274 175.510 0.055 0.000 1.151 232 N CA -0.159 52.928 53.050 0.061 0.000 0.865 232 N CB -0.371 38.148 38.487 0.053 0.000 1.066 232 N HN 0.507 nan 8.380 nan 0.000 0.515 233 M N 0.935 120.564 119.600 0.047 0.000 2.251 233 M HA -0.018 4.458 4.480 -0.006 0.000 0.343 233 M C 1.726 178.071 176.300 0.075 0.000 1.245 233 M CA 0.165 55.491 55.300 0.044 0.000 1.061 233 M CB 0.941 33.554 32.600 0.022 0.000 1.723 233 M HN 0.234 nan 8.290 nan 0.000 0.449 234 E N 2.347 122.593 120.200 0.076 0.000 2.114 234 E HA -0.294 4.052 4.350 -0.006 0.000 0.199 234 E C 1.248 177.925 176.600 0.128 0.000 1.008 234 E CA 1.790 58.245 56.400 0.091 0.000 0.810 234 E CB 0.153 29.900 29.700 0.078 0.000 0.739 234 E HN 0.699 nan 8.360 nan 0.000 0.456 235 Q N -0.035 119.858 119.800 0.155 0.000 2.172 235 Q HA -0.060 4.276 4.340 -0.006 0.000 0.200 235 Q C 2.383 178.544 176.000 0.269 0.000 0.964 235 Q CA 0.881 56.823 55.803 0.231 0.000 0.855 235 Q CB 0.045 28.953 28.738 0.283 0.000 0.918 235 Q HN 0.272 nan 8.270 nan 0.000 0.444 236 V N 1.065 121.097 119.914 0.197 0.000 2.453 236 V HA -0.220 3.896 4.120 -0.006 0.000 0.247 236 V C 2.279 178.504 176.094 0.219 0.000 1.048 236 V CA 1.454 63.887 62.300 0.222 0.000 1.049 236 V CB -0.388 31.534 31.823 0.164 0.000 0.672 236 V HN 0.351 nan 8.190 nan 0.000 0.457 237 Q N -0.667 119.235 119.800 0.170 0.000 2.119 237 Q HA -0.201 4.135 4.340 -0.006 0.000 0.201 237 Q C 2.286 178.373 176.000 0.145 0.000 0.972 237 Q CA 1.553 57.443 55.803 0.146 0.000 0.847 237 Q CB -0.261 28.542 28.738 0.110 0.000 0.903 237 Q HN 0.535 nan 8.270 nan 0.000 0.433 238 L N 0.535 121.850 121.223 0.153 0.000 2.042 238 L HA -0.143 4.193 4.340 -0.006 0.000 0.210 238 L C 2.006 178.961 176.870 0.141 0.000 1.076 238 L CA 1.548 56.468 54.840 0.134 0.000 0.749 238 L CB -0.150 41.991 42.059 0.137 0.000 0.893 238 L HN 0.184 nan 8.230 nan 0.000 0.432 239 V N -4.836 115.193 119.914 0.192 0.000 3.578 239 V HA 0.251 4.367 4.120 -0.006 0.000 0.290 239 V C 0.956 177.191 176.094 0.234 0.000 1.376 239 V CA 0.048 62.465 62.300 0.194 0.000 1.083 239 V CB -0.725 31.213 31.823 0.192 0.000 0.911 239 V HN 0.513 nan 8.190 nan 0.000 0.433 240 K N 0.801 121.347 120.400 0.244 0.000 3.125 240 K HA -0.097 4.219 4.320 -0.006 0.000 0.268 240 K C 0.605 177.452 176.600 0.411 0.000 1.078 240 K CA 0.474 56.942 56.287 0.302 0.000 0.775 240 K CB -1.821 30.844 32.500 0.275 0.000 1.253 240 K HN 1.296 nan 8.250 nan 0.000 0.486 241 G N -0.523 108.496 108.800 0.366 0.000 2.286 241 G HA2 0.134 4.090 3.960 -0.006 0.000 0.118 241 G HA3 0.134 4.090 3.960 -0.006 0.000 0.118 241 G C -1.302 173.802 174.900 0.340 0.000 1.267 241 G CA -0.547 44.767 45.100 0.357 0.000 1.171 241 G HN 0.095 nan 8.290 nan 0.000 0.465 242 I N 0.892 121.650 120.570 0.313 0.000 2.530 242 I HA 0.665 4.831 4.170 -0.006 0.000 0.297 242 I C -1.031 175.349 176.117 0.437 0.000 1.011 242 I CA -0.461 61.089 61.300 0.418 0.000 1.107 242 I CB 2.275 40.456 38.000 0.303 0.000 1.285 242 I HN 0.449 nan 8.210 nan 0.000 0.436 243 D N 3.384 124.083 120.400 0.498 0.000 3.784 243 D HA 0.236 4.872 4.640 -0.006 0.000 0.261 243 D C -1.087 175.146 176.300 -0.111 0.000 1.391 243 D CA -0.322 53.820 54.000 0.237 0.000 0.797 243 D CB 0.131 41.002 40.800 0.119 0.000 1.391 243 D HN 0.566 nan 8.370 nan 0.000 0.734 244 H N -0.995 118.204 119.070 0.216 0.000 2.985 244 H HA 0.603 5.155 4.556 -0.006 0.000 0.360 244 H C -2.506 172.890 175.328 0.113 0.000 1.221 244 H CA -1.506 54.596 56.048 0.090 0.000 1.121 244 H CB 2.060 31.868 29.762 0.078 0.000 1.854 244 H HN -0.092 nan 8.280 nan 0.000 0.551 245 P HA 0.217 nan 4.420 nan 0.000 0.290 245 P C -1.105 176.183 177.300 -0.021 0.000 1.276 245 P CA -0.313 62.849 63.100 0.103 0.000 0.808 245 P CB 0.643 32.351 31.700 0.012 0.000 0.966 246 F N 1.789 121.835 119.950 0.160 0.000 2.458 246 F HA 0.392 4.915 4.527 -0.006 0.000 0.336 246 F C 0.343 176.208 175.800 0.109 0.000 1.114 246 F CA -0.648 57.453 58.000 0.169 0.000 0.987 246 F CB 1.080 40.168 39.000 0.146 0.000 1.130 246 F HN -0.027 nan 8.300 nan 0.000 0.458 247 L N 5.046 126.396 121.223 0.212 0.000 2.260 247 L HA 0.366 4.702 4.340 -0.006 0.000 0.289 247 L C -0.285 176.666 176.870 0.134 0.000 1.057 247 L CA -0.581 54.340 54.840 0.136 0.000 0.811 247 L CB 0.627 42.736 42.059 0.083 0.000 1.184 247 L HN 0.459 nan 8.230 nan 0.000 0.429 248 L N 3.410 124.695 121.223 0.104 0.000 2.490 248 L HA 0.004 4.340 4.340 -0.006 0.000 0.274 248 L C 1.019 177.922 176.870 0.055 0.000 1.201 248 L CA -0.209 54.675 54.840 0.073 0.000 0.869 248 L CB 0.510 42.596 42.059 0.044 0.000 1.123 248 L HN 0.628 nan 8.230 nan 0.000 0.484 249 D N 1.193 121.621 120.400 0.047 0.000 2.149 249 D HA -0.068 4.568 4.640 -0.006 0.000 0.201 249 D C 0.508 176.822 176.300 0.024 0.000 0.972 249 D CA 1.387 55.408 54.000 0.036 0.000 0.835 249 D CB 0.235 41.053 40.800 0.030 0.000 0.966 249 D HN 0.524 nan 8.370 nan 0.000 0.476 250 Q N 0.210 120.021 119.800 0.017 0.000 2.310 250 Q HA 0.389 4.725 4.340 -0.006 0.000 0.270 250 Q C -0.717 175.290 176.000 0.012 0.000 1.025 250 Q CA -0.370 55.440 55.803 0.012 0.000 0.772 250 Q CB 2.482 31.225 28.738 0.008 0.000 1.253 250 Q HN 0.002 nan 8.270 nan 0.000 0.450 251 L N 1.555 122.787 121.223 0.014 0.000 2.421 251 L HA 0.830 5.166 4.340 -0.006 0.000 0.263 251 L C 0.492 177.372 176.870 0.017 0.000 1.122 251 L CA -0.267 54.582 54.840 0.015 0.000 0.804 251 L CB 1.056 43.123 42.059 0.014 0.000 1.150 251 L HN 0.866 nan 8.230 nan 0.000 0.457 252 G N 1.101 109.913 108.800 0.020 0.000 2.521 252 G HA2 -0.048 3.908 3.960 -0.006 0.000 0.589 252 G HA3 -0.048 3.908 3.960 -0.006 0.000 0.589 252 G C -0.420 174.509 174.900 0.048 0.000 1.501 252 G CA -0.750 44.366 45.100 0.026 0.000 0.887 252 G HN 0.474 nan 8.290 nan 0.000 0.654 253 L N 1.112 122.361 121.223 0.044 0.000 2.362 253 L HA 0.093 4.430 4.340 -0.006 0.000 0.219 253 L C 2.488 179.426 176.870 0.114 0.000 1.134 253 L CA 2.662 57.543 54.840 0.068 0.000 0.807 253 L CB -0.224 41.846 42.059 0.018 0.000 0.927 253 L HN 0.756 nan 8.230 nan 0.000 0.447 254 D N -0.872 119.579 120.400 0.084 0.000 2.277 254 D HA -0.154 4.482 4.640 -0.006 0.000 0.208 254 D C 1.048 177.473 176.300 0.209 0.000 0.962 254 D CA 0.214 54.266 54.000 0.086 0.000 0.865 254 D CB -0.060 40.761 40.800 0.035 0.000 0.939 254 D HN 0.278 nan 8.370 nan 0.000 0.510 255 K N 1.316 121.832 120.400 0.193 0.000 2.143 255 K HA 0.096 4.412 4.320 -0.006 0.000 0.272 255 K C -0.290 176.341 176.600 0.051 0.000 1.001 255 K CA -0.638 55.729 56.287 0.133 0.000 0.915 255 K CB 1.463 33.986 32.500 0.038 0.000 1.047 255 K HN -0.181 nan 8.250 nan 0.000 0.458 256 E N 3.698 123.838 120.200 -0.100 0.000 2.104 256 E HA -0.051 4.295 4.350 -0.006 0.000 0.278 256 E C 0.050 176.409 176.600 -0.401 0.000 1.127 256 E CA -0.208 55.843 56.400 -0.582 0.000 0.897 256 E CB 0.616 30.073 29.700 -0.405 0.000 1.043 256 E HN 0.604 nan 8.360 nan 0.000 0.410 257 Q N 2.197 121.725 119.800 -0.453 0.000 2.187 257 Q HA 0.088 4.424 4.340 -0.006 0.000 0.199 257 Q C 0.130 175.964 176.000 -0.276 0.000 0.957 257 Q CA 0.802 56.441 55.803 -0.273 0.000 0.857 257 Q CB 0.543 29.160 28.738 -0.202 0.000 0.929 257 Q HN 0.508 nan 8.270 nan 0.000 0.453 258 A N 0.400 122.976 122.820 -0.407 0.000 2.572 258 A HA 0.719 5.035 4.320 -0.006 0.000 0.295 258 A C -1.182 176.124 177.584 -0.463 0.000 1.072 258 A CA -0.686 51.104 52.037 -0.412 0.000 0.691 258 A CB 1.992 20.682 19.000 -0.516 0.000 1.291 258 A HN 0.088 nan 8.150 nan 0.000 0.404 259 R N 1.245 121.522 120.500 -0.372 0.000 2.533 259 R HA 0.592 4.928 4.340 -0.006 0.000 0.288 259 R C -2.430 173.704 176.300 -0.277 0.000 1.039 259 R CA -0.587 55.321 56.100 -0.320 0.000 0.909 259 R CB 1.466 31.629 30.300 -0.228 0.000 1.195 259 R HN 0.791 nan 8.270 nan 0.000 0.438 260 L N 3.442 124.494 121.223 -0.285 0.000 2.325 260 L HA 0.563 4.899 4.340 -0.006 0.000 0.281 260 L C -1.339 175.406 176.870 -0.209 0.000 1.004 260 L CA 0.139 54.872 54.840 -0.178 0.000 0.823 260 L CB 2.199 44.219 42.059 -0.066 0.000 1.236 260 L HN 0.639 nan 8.230 nan 0.000 0.415 261 T N 5.595 119.981 114.554 -0.280 0.000 2.863 261 T HA 0.674 5.020 4.350 -0.006 0.000 0.285 261 T C -1.403 172.879 174.700 -0.696 0.000 1.009 261 T CA -0.363 61.464 62.100 -0.456 0.000 0.989 261 T CB 1.690 70.256 68.868 -0.505 0.000 1.004 261 T HN 0.491 nan 8.240 nan 0.000 0.455 262 L N 3.616 124.514 121.223 -0.540 0.000 2.504 262 L HA 0.433 4.769 4.340 -0.006 0.000 0.265 262 L C -0.181 176.647 176.870 -0.070 0.000 0.975 262 L CA 0.151 54.781 54.840 -0.351 0.000 0.864 262 L CB 0.300 42.060 42.059 -0.499 0.000 1.212 262 L HN 0.694 nan 8.230 nan 0.000 0.416 263 D N 1.844 122.405 120.400 0.268 0.000 3.996 263 D HA -0.283 4.353 4.640 -0.006 0.000 0.140 263 D C 0.070 176.406 176.300 0.060 0.000 0.829 263 D CA 1.837 55.950 54.000 0.190 0.000 1.111 263 D CB -0.178 40.708 40.800 0.142 0.000 0.516 263 D HN 0.679 nan 8.370 nan 0.000 0.517 264 D N 0.854 121.283 120.400 0.047 0.000 2.339 264 D HA 0.087 4.723 4.640 -0.006 0.000 0.217 264 D C 0.094 176.380 176.300 -0.024 0.000 1.050 264 D CA 0.682 54.696 54.000 0.023 0.000 0.856 264 D CB 0.266 41.097 40.800 0.051 0.000 0.922 264 D HN 0.129 nan 8.370 nan 0.000 0.518 265 T N 0.019 114.534 114.554 -0.065 0.000 2.823 265 T HA 0.507 4.854 4.350 -0.006 0.000 0.279 265 T C -0.051 174.571 174.700 -0.131 0.000 0.998 265 T CA -0.456 61.590 62.100 -0.090 0.000 0.994 265 T CB 2.325 71.126 68.868 -0.112 0.000 0.960 265 T HN -0.275 nan 8.240 nan 0.000 0.448 266 S N 1.890 117.536 115.700 -0.090 0.000 2.569 266 S HA 0.694 5.160 4.470 -0.006 0.000 0.280 266 S C -1.200 173.356 174.600 -0.072 0.000 1.111 266 S CA -0.763 57.375 58.200 -0.103 0.000 0.887 266 S CB 1.099 64.269 63.200 -0.050 0.000 1.095 266 S HN 0.480 nan 8.310 nan 0.000 0.476 267 I N 2.251 122.744 120.570 -0.129 0.000 2.466 267 I HA 0.447 4.614 4.170 -0.006 0.000 0.289 267 I C -0.177 175.861 176.117 -0.131 0.000 1.026 267 I CA -0.471 60.768 61.300 -0.102 0.000 1.078 267 I CB 1.570 39.383 38.000 -0.312 0.000 1.249 267 I HN 0.474 nan 8.210 nan 0.000 0.429 268 S N 4.893 120.601 115.700 0.013 0.000 2.509 268 S HA 0.729 5.195 4.470 -0.006 0.000 0.297 268 S C -0.206 174.253 174.600 -0.235 0.000 1.118 268 S CA -0.629 57.483 58.200 -0.146 0.000 1.074 268 S CB 2.439 65.644 63.200 0.008 0.000 1.038 268 S HN 0.305 nan 8.310 nan 0.000 0.498 269 V N 3.442 123.012 119.914 -0.574 0.000 2.448 269 V HA 0.589 4.705 4.120 -0.006 0.000 0.295 269 V C -1.181 174.445 176.094 -0.780 0.000 1.025 269 V CA -0.528 61.413 62.300 -0.598 0.000 0.859 269 V CB 0.617 32.074 31.823 -0.609 0.000 0.988 269 V HN 0.772 nan 8.190 nan 0.000 0.431 270 F N 2.050 121.829 119.950 -0.286 0.000 2.551 270 F HA 0.824 5.347 4.527 -0.007 0.000 0.316 270 F C 0.254 175.935 175.800 -0.198 0.000 1.089 270 F CA -0.468 57.420 58.000 -0.187 0.000 0.915 270 F CB 2.517 41.439 39.000 -0.130 0.000 1.186 270 F HN 0.499 nan 8.300 nan 0.000 0.456 271 T N -0.272 114.307 114.554 0.042 0.000 2.786 271 T HA 0.264 4.611 4.350 -0.006 0.000 0.316 271 T C -0.915 173.798 174.700 0.022 0.000 1.503 271 T CA -0.632 61.470 62.100 0.004 0.000 1.019 271 T CB 1.286 70.130 68.868 -0.039 0.000 1.415 271 T HN 0.683 nan 8.240 nan 0.000 0.496 272 D N 0.809 121.219 120.400 0.018 0.000 2.369 272 D HA 0.164 4.800 4.640 -0.006 0.000 0.211 272 D C 0.441 176.742 176.300 0.002 0.000 1.077 272 D CA -0.007 53.999 54.000 0.011 0.000 0.842 272 D CB 0.277 41.081 40.800 0.007 0.000 0.947 272 D HN 0.281 nan 8.370 nan 0.000 0.509 273 Q N 0.753 120.555 119.800 0.003 0.000 2.317 273 Q HA 0.246 4.582 4.340 -0.006 0.000 0.229 273 Q C -1.617 174.392 176.000 0.015 0.000 0.984 273 Q CA -1.579 54.227 55.803 0.005 0.000 0.911 273 Q CB 1.067 29.808 28.738 0.004 0.000 1.217 273 Q HN 0.060 nan 8.270 nan 0.000 0.501 274 P HA -0.008 nan 4.420 nan 0.000 0.239 274 P C 0.038 177.365 177.300 0.045 0.000 1.188 274 P CA 0.619 63.737 63.100 0.029 0.000 0.794 274 P CB 0.617 32.333 31.700 0.027 0.000 0.937 275 S N -0.866 114.865 115.700 0.052 0.000 2.651 275 S HA 0.678 5.144 4.470 -0.006 0.000 0.279 275 S C -1.076 173.583 174.600 0.098 0.000 1.148 275 S CA -0.850 57.401 58.200 0.085 0.000 0.837 275 S CB 1.435 64.687 63.200 0.086 0.000 1.138 275 S HN -0.128 nan 8.310 nan 0.000 0.478 276 I N 1.763 122.430 120.570 0.161 0.000 2.468 276 I HA 0.362 4.528 4.170 -0.006 0.000 0.285 276 I C -1.125 175.139 176.117 0.246 0.000 1.039 276 I CA -0.966 60.444 61.300 0.183 0.000 1.074 276 I CB 2.137 40.252 38.000 0.192 0.000 1.228 276 I HN 0.459 nan 8.210 nan 0.000 0.436 277 V N 7.581 127.593 119.914 0.164 0.000 2.406 277 V HA 0.361 4.477 4.120 -0.006 0.000 0.272 277 V C 0.155 176.320 176.094 0.118 0.000 1.043 277 V CA -0.100 62.291 62.300 0.151 0.000 0.915 277 V CB 1.292 33.137 31.823 0.036 0.000 0.988 277 V HN 0.452 nan 8.190 nan 0.000 0.466 278 I N 6.155 126.849 120.570 0.207 0.000 2.378 278 I HA 0.451 4.617 4.170 -0.006 0.000 0.291 278 I C -0.857 175.360 176.117 0.168 0.000 0.992 278 I CA -0.373 60.960 61.300 0.055 0.000 1.154 278 I CB 1.518 39.486 38.000 -0.055 0.000 1.315 278 I HN 0.529 nan 8.210 nan 0.000 0.448 279 F N 5.338 125.209 119.950 -0.131 0.000 2.518 279 F HA 0.393 4.916 4.527 -0.006 0.000 0.323 279 F C 0.477 176.244 175.800 -0.055 0.000 1.129 279 F CA -1.010 56.947 58.000 -0.072 0.000 0.920 279 F CB 1.751 40.691 39.000 -0.101 0.000 1.160 279 F HN 0.426 nan 8.300 nan 0.000 0.440 280 T N 3.163 117.380 114.554 -0.561 0.000 3.240 280 T HA 0.510 4.856 4.350 -0.006 0.000 0.248 280 T C 0.647 174.905 174.700 -0.736 0.000 0.929 280 T CA -0.017 61.799 62.100 -0.473 0.000 0.939 280 T CB -0.515 68.302 68.868 -0.085 0.000 1.114 280 T HN 1.642 nan 8.240 nan 0.000 0.558 281 A N 1.743 123.716 122.820 -1.411 0.000 2.466 281 A HA -0.175 4.141 4.320 -0.006 0.000 0.295 281 A C 0.711 177.644 177.584 -1.086 0.000 1.465 281 A CA 0.242 51.536 52.037 -1.238 0.000 0.744 281 A CB -2.274 16.502 19.000 -0.372 0.000 1.098 281 A HN 0.686 nan 8.150 nan 0.000 0.402 282 N N 0.224 118.277 118.700 -1.079 0.000 2.878 282 N HA 0.240 4.976 4.740 -0.006 0.000 0.282 282 N C 0.285 175.725 175.510 -0.117 0.000 1.284 282 N CA 0.237 53.007 53.050 -0.466 0.000 1.053 282 N CB -0.530 37.946 38.487 -0.019 0.000 1.382 282 N HN 0.700 nan 8.380 nan 0.000 0.529 283 F N 0.032 120.097 119.950 0.192 0.000 2.811 283 F HA 0.140 4.663 4.527 -0.007 0.000 0.301 283 F C 2.029 177.903 175.800 0.123 0.000 1.151 283 F CA -0.145 57.967 58.000 0.186 0.000 1.412 283 F CB -0.031 39.041 39.000 0.121 0.000 1.113 283 F HN 0.230 nan 8.300 nan 0.000 0.579 284 G N 1.907 110.870 108.800 0.271 0.000 2.574 284 G HA2 -0.433 3.523 3.960 -0.006 0.000 0.286 284 G HA3 -0.433 3.523 3.960 -0.006 0.000 0.286 284 G C 0.563 175.470 174.900 0.011 0.000 1.212 284 G CA 0.518 45.546 45.100 -0.121 0.000 0.979 284 G HN 0.421 nan 8.290 nan 0.000 0.557 285 D N 0.654 121.049 120.400 -0.009 0.000 2.328 285 D HA 0.220 4.856 4.640 -0.006 0.000 0.221 285 D C 2.219 178.535 176.300 0.026 0.000 1.072 285 D CA 0.619 54.622 54.000 0.006 0.000 0.850 285 D CB 0.170 40.959 40.800 -0.019 0.000 0.922 285 D HN 0.483 nan 8.370 nan 0.000 0.516 286 L N 1.980 123.238 121.223 0.058 0.000 2.064 286 L HA -0.063 4.273 4.340 -0.006 0.000 0.216 286 L C 1.714 178.577 176.870 -0.011 0.000 1.077 286 L CA 2.210 57.064 54.840 0.024 0.000 0.766 286 L CB -1.137 40.941 42.059 0.033 0.000 0.890 286 L HN 0.407 nan 8.230 nan 0.000 0.435 287 G N -0.098 108.709 108.800 0.012 0.000 2.338 287 G HA2 -0.299 3.657 3.960 -0.006 0.000 0.296 287 G HA3 -0.299 3.657 3.960 -0.006 0.000 0.296 287 G C 0.448 175.333 174.900 -0.024 0.000 1.040 287 G CA 0.537 45.641 45.100 0.007 0.000 1.004 287 G HN 0.556 nan 8.290 nan 0.000 0.509 288 T N 0.566 115.089 114.554 -0.052 0.000 2.908 288 T HA 0.282 4.628 4.350 -0.006 0.000 0.301 288 T C 1.202 175.866 174.700 -0.061 0.000 1.019 288 T CA 0.079 62.113 62.100 -0.111 0.000 1.152 288 T CB 0.722 69.502 68.868 -0.147 0.000 0.966 288 T HN 0.348 nan 8.240 nan 0.000 0.540 289 L N 4.157 125.285 121.223 -0.158 0.000 2.313 289 L HA 0.286 4.622 4.340 -0.006 0.000 0.282 289 L C -0.623 176.119 176.870 -0.213 0.000 1.092 289 L CA -0.320 54.452 54.840 -0.114 0.000 0.831 289 L CB 0.105 42.087 42.059 -0.129 0.000 1.159 289 L HN 0.668 nan 8.230 nan 0.000 0.442 290 Y N 3.005 123.276 120.300 -0.048 0.000 2.345 290 Y HA 0.287 4.833 4.550 -0.007 0.000 0.331 290 Y C 0.232 176.021 175.900 -0.186 0.000 0.959 290 Y CA -0.696 57.288 58.100 -0.195 0.000 1.204 290 Y CB 0.591 38.859 38.460 -0.320 0.000 1.135 290 Y HN 0.514 nan 8.280 nan 0.000 0.477 291 H N 2.828 121.966 119.070 0.114 0.000 2.791 291 H HA -0.194 4.359 4.556 -0.006 0.000 0.302 291 H C 0.260 175.625 175.328 0.063 0.000 1.198 291 H CA 0.935 57.029 56.048 0.076 0.000 1.145 291 H CB -1.314 28.495 29.762 0.078 0.000 1.385 291 H HN 0.889 nan 8.280 nan 0.000 0.409 292 E N -2.567 117.694 120.200 0.103 0.000 3.801 292 E HA -0.180 4.166 4.350 -0.006 0.000 0.319 292 E C 0.019 176.660 176.600 0.070 0.000 0.784 292 E CA 0.955 57.392 56.400 0.062 0.000 1.183 292 E CB -0.661 29.073 29.700 0.057 0.000 1.601 292 E HN 0.507 nan 8.360 nan 0.000 0.441 293 K N 1.081 121.542 120.400 0.103 0.000 2.206 293 K HA 0.399 4.716 4.320 -0.006 0.000 0.264 293 K C 0.241 176.897 176.600 0.094 0.000 0.967 293 K CA -0.692 55.654 56.287 0.097 0.000 0.844 293 K CB 1.635 34.206 32.500 0.117 0.000 1.099 293 K HN -0.071 nan 8.250 nan 0.000 0.441 294 K N 2.420 122.859 120.400 0.064 0.000 2.378 294 K HA -0.009 4.307 4.320 -0.006 0.000 0.288 294 K C 0.117 176.763 176.600 0.076 0.000 1.057 294 K CA 0.031 56.351 56.287 0.055 0.000 0.971 294 K CB 0.510 33.029 32.500 0.031 0.000 0.975 294 K HN 0.396 nan 8.250 nan 0.000 0.475 295 Q N 3.202 123.071 119.800 0.115 0.000 2.337 295 Q HA 0.116 4.452 4.340 -0.006 0.000 0.270 295 Q C -0.399 175.640 176.000 0.066 0.000 1.002 295 Q CA -0.621 55.239 55.803 0.095 0.000 0.888 295 Q CB 0.798 29.628 28.738 0.152 0.000 1.222 295 Q HN 0.503 nan 8.270 nan 0.000 0.400 296 V N 1.136 121.071 119.914 0.035 0.000 2.863 296 V HA 0.278 4.394 4.120 -0.006 0.000 0.307 296 V C -0.103 176.004 176.094 0.022 0.000 1.061 296 V CA -0.904 61.414 62.300 0.031 0.000 1.024 296 V CB 1.145 32.974 31.823 0.011 0.000 1.049 296 V HN 0.889 nan 8.190 nan 0.000 0.471 297 H N 2.169 121.157 119.070 -0.136 0.000 3.034 297 H HA 0.159 4.711 4.556 -0.006 0.000 0.324 297 H C 0.701 175.772 175.328 -0.429 0.000 1.015 297 H CA 1.613 57.465 56.048 -0.326 0.000 1.429 297 H CB -0.612 28.889 29.762 -0.435 0.000 1.429 297 H HN 1.026 nan 8.280 nan 0.000 0.585 298 H N 0.390 119.070 119.070 -0.650 0.000 3.109 298 H HA -0.151 4.401 4.556 -0.007 0.000 0.245 298 H C 1.210 176.320 175.328 -0.363 0.000 1.187 298 H CA 0.285 55.922 56.048 -0.685 0.000 1.136 298 H CB -1.331 27.763 29.762 -1.113 0.000 1.243 298 H HN 0.795 nan 8.280 nan 0.000 0.328 299 G N 0.656 109.366 108.800 -0.150 0.000 3.424 299 G HA2 0.479 4.435 3.960 -0.006 0.000 0.263 299 G HA3 0.479 4.435 3.960 -0.006 0.000 0.263 299 G C 0.579 175.386 174.900 -0.155 0.000 1.310 299 G CA 0.524 45.552 45.100 -0.119 0.000 1.089 299 G HN 0.656 nan 8.290 nan 0.000 0.534 300 G N -0.710 108.006 108.800 -0.139 0.000 2.411 300 G HA2 0.442 4.398 3.960 -0.006 0.000 0.295 300 G HA3 0.442 4.398 3.960 -0.006 0.000 0.295 300 G C -1.880 173.026 174.900 0.010 0.000 1.542 300 G CA -0.721 44.345 45.100 -0.056 0.000 0.814 300 G HN 0.505 nan 8.290 nan 0.000 0.557 301 I N 0.877 121.498 120.570 0.086 0.000 2.656 301 I HA 0.704 4.870 4.170 -0.006 0.000 0.292 301 I C 0.198 176.227 176.117 -0.146 0.000 1.144 301 I CA -0.628 60.613 61.300 -0.098 0.000 1.038 301 I CB 2.391 40.239 38.000 -0.252 0.000 1.244 301 I HN 0.879 nan 8.210 nan 0.000 0.420 302 T N 2.762 117.101 114.554 -0.357 0.000 2.927 302 T HA 0.608 4.954 4.350 -0.006 0.000 0.281 302 T C -0.693 173.666 174.700 -0.568 0.000 0.998 302 T CA -0.343 61.526 62.100 -0.385 0.000 1.019 302 T CB 1.333 69.892 68.868 -0.514 0.000 1.061 302 T HN 0.366 nan 8.240 nan 0.000 0.518 303 F N 0.251 120.279 119.950 0.130 0.000 2.872 303 F HA 0.322 4.845 4.527 -0.007 0.000 0.365 303 F C 0.065 175.956 175.800 0.152 0.000 1.296 303 F CA -0.859 57.235 58.000 0.157 0.000 1.199 303 F CB 1.072 40.239 39.000 0.279 0.000 1.687 303 F HN 0.598 nan 8.300 nan 0.000 0.604 304 E N 1.810 122.094 120.200 0.141 0.000 2.052 304 E HA 0.267 4.613 4.350 -0.006 0.000 0.283 304 E C -0.697 175.959 176.600 0.093 0.000 1.071 304 E CA -0.415 56.031 56.400 0.076 0.000 0.851 304 E CB 0.678 30.332 29.700 -0.076 0.000 1.066 304 E HN 0.368 nan 8.360 nan 0.000 0.396 305 C N 4.276 123.642 119.300 0.110 0.000 2.415 305 C HA 0.316 4.772 4.460 -0.006 0.000 0.369 305 C C 0.310 175.305 174.990 0.009 0.000 1.279 305 C CA -0.374 58.681 59.018 0.061 0.000 1.886 305 C CB -1.119 26.645 27.740 0.040 0.000 2.468 305 C HN 0.836 nan 8.230 nan 0.000 0.553 306 Q N 1.245 121.047 119.800 0.003 0.000 2.919 306 Q HA 0.520 4.856 4.340 -0.006 0.000 0.323 306 Q C -1.807 174.193 176.000 -0.001 0.000 0.829 306 Q CA -0.899 54.889 55.803 -0.025 0.000 0.803 306 Q CB 0.674 29.378 28.738 -0.058 0.000 1.423 306 Q HN 0.262 nan 8.270 nan 0.000 0.478 307 V N 1.870 121.783 119.914 -0.002 0.000 2.614 307 V HA 0.224 4.340 4.120 -0.006 0.000 0.291 307 V C 0.393 176.486 176.094 -0.001 0.000 1.049 307 V CA 0.164 62.471 62.300 0.011 0.000 1.038 307 V CB 1.311 33.149 31.823 0.024 0.000 0.980 307 V HN 0.728 nan 8.190 nan 0.000 0.481 308 S N 6.928 122.631 115.700 0.006 0.000 2.563 308 S HA 0.174 4.640 4.470 -0.006 0.000 0.284 308 S C -2.092 172.496 174.600 -0.020 0.000 1.331 308 S CA -0.795 57.402 58.200 -0.005 0.000 1.047 308 S CB 0.589 63.786 63.200 -0.004 0.000 0.859 308 S HN 0.623 nan 8.310 nan 0.000 0.514 309 P HA 0.306 nan 4.420 nan 0.000 0.272 309 P C 0.785 178.059 177.300 -0.042 0.000 1.230 309 P CA 0.567 63.643 63.100 -0.041 0.000 0.788 309 P CB 0.206 31.870 31.700 -0.059 0.000 0.949 310 G N 0.698 109.476 108.800 -0.037 0.000 2.157 310 G HA2 -0.296 3.660 3.960 -0.006 0.000 0.248 310 G HA3 -0.296 3.660 3.960 -0.006 0.000 0.248 310 G C 1.080 175.965 174.900 -0.024 0.000 0.979 310 G CA 0.549 45.628 45.100 -0.036 0.000 0.650 310 G HN 0.622 nan 8.290 nan 0.000 0.529 311 S N -0.213 115.478 115.700 -0.015 0.000 2.469 311 S HA 0.001 4.467 4.470 -0.006 0.000 0.238 311 S C 1.700 176.299 174.600 -0.001 0.000 0.998 311 S CA 1.716 59.912 58.200 -0.006 0.000 0.957 311 S CB -0.037 63.164 63.200 0.003 0.000 0.764 311 S HN 0.489 nan 8.310 nan 0.000 0.514 312 E N 1.420 121.618 120.200 -0.002 0.000 2.110 312 E HA -0.098 4.249 4.350 -0.006 0.000 0.193 312 E C 2.148 178.746 176.600 -0.002 0.000 0.988 312 E CA 1.464 57.865 56.400 0.002 0.000 0.804 312 E CB -0.240 29.460 29.700 0.001 0.000 0.745 312 E HN 0.582 nan 8.360 nan 0.000 0.458 313 Q N -0.778 119.016 119.800 -0.010 0.000 2.373 313 Q HA 0.275 4.611 4.340 -0.006 0.000 0.210 313 Q C 0.160 176.152 176.000 -0.014 0.000 0.913 313 Q CA 0.521 56.316 55.803 -0.013 0.000 0.911 313 Q CB 0.829 29.555 28.738 -0.020 0.000 1.040 313 Q HN 0.199 nan 8.270 nan 0.000 0.521 314 I N 1.798 122.359 120.570 -0.016 0.000 2.621 314 I HA 0.196 4.362 4.170 -0.006 0.000 0.276 314 I C -1.906 174.206 176.117 -0.008 0.000 1.118 314 I CA -1.806 59.485 61.300 -0.015 0.000 1.159 314 I CB 1.542 39.526 38.000 -0.026 0.000 1.357 314 I HN -0.081 nan 8.210 nan 0.000 0.513 315 P HA -0.245 nan 4.420 nan 0.000 0.218 315 P C 1.350 178.653 177.300 0.005 0.000 1.150 315 P CA 1.399 64.501 63.100 0.004 0.000 0.841 315 P CB 0.298 32.001 31.700 0.006 0.000 0.784 316 E N -0.510 119.692 120.200 0.002 0.000 2.209 316 E HA -0.150 4.196 4.350 -0.006 0.000 0.196 316 E C 1.880 178.484 176.600 0.006 0.000 0.993 316 E CA 0.642 57.044 56.400 0.004 0.000 0.819 316 E CB -0.447 29.253 29.700 0.001 0.000 0.745 316 E HN 0.249 nan 8.360 nan 0.000 0.477 317 L N -0.587 120.637 121.223 0.002 0.000 2.275 317 L HA -0.020 4.316 4.340 -0.006 0.000 0.215 317 L C 1.323 178.200 176.870 0.012 0.000 1.119 317 L CA 0.740 55.582 54.840 0.003 0.000 0.790 317 L CB -0.253 41.802 42.059 -0.006 0.000 0.919 317 L HN 0.244 nan 8.230 nan 0.000 0.443 318 G N -0.544 108.265 108.800 0.014 0.000 2.325 318 G HA2 -0.008 3.948 3.960 -0.006 0.000 0.285 318 G HA3 -0.008 3.948 3.960 -0.006 0.000 0.285 318 G C -2.056 172.859 174.900 0.025 0.000 1.303 318 G CA -0.438 44.675 45.100 0.021 0.000 0.970 318 G HN 0.053 nan 8.290 nan 0.000 0.490 319 D N -0.770 119.652 120.400 0.035 0.000 2.855 319 D HA 0.551 5.187 4.640 -0.006 0.000 0.241 319 D C 0.971 177.307 176.300 0.060 0.000 1.277 319 D CA -0.349 53.676 54.000 0.041 0.000 0.918 319 D CB 1.047 41.870 40.800 0.039 0.000 1.462 319 D HN 0.938 nan 8.370 nan 0.000 0.559 320 I N 1.130 121.736 120.570 0.059 0.000 3.891 320 I HA 0.304 4.470 4.170 -0.006 0.000 0.331 320 I C 0.287 176.459 176.117 0.092 0.000 1.406 320 I CA -0.590 60.759 61.300 0.081 0.000 1.139 320 I CB -0.028 38.004 38.000 0.054 0.000 1.056 320 I HN 0.206 nan 8.210 nan 0.000 0.399 321 S N 1.789 117.535 115.700 0.077 0.000 2.593 321 S HA 0.496 4.962 4.470 -0.006 0.000 0.269 321 S C -0.540 174.114 174.600 0.089 0.000 1.334 321 S CA -0.612 57.630 58.200 0.070 0.000 1.015 321 S CB 1.913 65.142 63.200 0.048 0.000 0.912 321 S HN 0.389 nan 8.310 nan 0.000 0.541 322 L N 1.389 122.654 121.223 0.069 0.000 2.406 322 L HA 0.524 4.860 4.340 -0.006 0.000 0.272 322 L C -0.646 176.240 176.870 0.026 0.000 0.980 322 L CA -0.471 54.409 54.840 0.065 0.000 0.831 322 L CB 1.584 43.672 42.059 0.049 0.000 1.253 322 L HN 0.703 nan 8.230 nan 0.000 0.406 323 K N 3.619 124.036 120.400 0.028 0.000 2.237 323 K HA 0.561 4.877 4.320 -0.006 0.000 0.270 323 K C -0.028 176.572 176.600 -0.001 0.000 1.015 323 K CA -0.242 56.054 56.287 0.014 0.000 0.949 323 K CB 1.112 33.624 32.500 0.019 0.000 0.976 323 K HN 0.825 nan 8.250 nan 0.000 0.472 324 A N 1.015 123.832 122.820 -0.006 0.000 2.567 324 A HA 0.286 4.602 4.320 -0.006 0.000 0.240 324 A C 1.319 178.897 177.584 -0.009 0.000 1.053 324 A CA 1.108 53.137 52.037 -0.013 0.000 0.755 324 A CB -0.783 18.211 19.000 -0.009 0.000 0.978 324 A HN 0.947 nan 8.150 nan 0.000 0.507 325 G N 1.046 109.836 108.800 -0.017 0.000 2.267 325 G HA2 -0.296 3.660 3.960 -0.006 0.000 0.257 325 G HA3 -0.296 3.660 3.960 -0.006 0.000 0.257 325 G C 0.317 175.215 174.900 -0.004 0.000 0.998 325 G CA 0.705 45.798 45.100 -0.011 0.000 0.620 325 G HN 1.396 nan 8.290 nan 0.000 0.529 326 E N 1.126 121.327 120.200 0.002 0.000 2.331 326 E HA 0.456 4.803 4.350 -0.006 0.000 0.272 326 E C 0.001 176.614 176.600 0.022 0.000 1.036 326 E CA -0.691 55.718 56.400 0.016 0.000 0.864 326 E CB 0.545 30.260 29.700 0.026 0.000 1.035 326 E HN 0.161 nan 8.360 nan 0.000 0.408 327 K N 4.528 124.947 120.400 0.032 0.000 2.285 327 K HA 0.045 4.362 4.320 -0.006 0.000 0.286 327 K C -1.178 175.473 176.600 0.086 0.000 1.072 327 K CA -0.376 55.939 56.287 0.047 0.000 0.913 327 K CB 0.423 32.946 32.500 0.038 0.000 1.067 327 K HN 0.517 nan 8.250 nan 0.000 0.479 328 Y N 3.500 123.787 120.300 -0.022 0.000 2.309 328 Y HA 0.123 4.669 4.550 -0.006 0.000 0.327 328 Y C -0.458 175.471 175.900 0.050 0.000 1.172 328 Y CA 0.318 58.436 58.100 0.030 0.000 1.280 328 Y CB 0.911 39.400 38.460 0.048 0.000 1.234 328 Y HN 0.538 nan 8.280 nan 0.000 0.512 329 Q N 3.662 123.113 119.800 -0.583 0.000 2.353 329 Q HA 0.771 5.107 4.340 -0.006 0.000 0.275 329 Q C -1.844 173.815 176.000 -0.567 0.000 1.029 329 Q CA -1.173 54.404 55.803 -0.377 0.000 0.848 329 Q CB 2.419 31.115 28.738 -0.069 0.000 1.390 329 Q HN 0.835 nan 8.270 nan 0.000 0.401 330 A N 1.032 123.710 122.820 -0.236 0.000 2.594 330 A HA 0.883 5.199 4.320 -0.006 0.000 0.295 330 A C -1.243 176.470 177.584 0.214 0.000 1.071 330 A CA -0.490 51.514 52.037 -0.054 0.000 0.685 330 A CB 2.264 21.244 19.000 -0.033 0.000 1.285 330 A HN 0.469 nan 8.150 nan 0.000 0.405 331 T N 1.554 116.221 114.554 0.189 0.000 2.991 331 T HA 0.681 5.028 4.350 -0.006 0.000 0.303 331 T C -0.800 173.960 174.700 0.099 0.000 1.015 331 T CA -0.228 61.996 62.100 0.206 0.000 1.007 331 T CB 1.706 70.671 68.868 0.162 0.000 1.034 331 T HN 0.686 nan 8.240 nan 0.000 0.446 332 T N 3.413 118.006 114.554 0.064 0.000 2.893 332 T HA 0.733 5.079 4.350 -0.006 0.000 0.293 332 T C -0.719 173.860 174.700 -0.202 0.000 1.027 332 T CA -0.531 61.527 62.100 -0.071 0.000 0.988 332 T CB 0.930 69.783 68.868 -0.025 0.000 1.043 332 T HN 0.453 nan 8.240 nan 0.000 0.461 333 I N 2.456 122.857 120.570 -0.281 0.000 2.619 333 I HA 0.430 4.596 4.170 -0.006 0.000 0.292 333 I C -1.502 174.427 176.117 -0.313 0.000 1.100 333 I CA -0.986 60.186 61.300 -0.212 0.000 1.043 333 I CB 2.132 40.122 38.000 -0.017 0.000 1.239 333 I HN 0.614 nan 8.210 nan 0.000 0.420 334 Y N 3.779 124.133 120.300 0.090 0.000 2.328 334 Y HA 0.458 5.004 4.550 -0.007 0.000 0.333 334 Y C 0.275 176.469 175.900 0.490 0.000 0.958 334 Y CA -0.692 57.585 58.100 0.295 0.000 1.167 334 Y CB 2.034 40.764 38.460 0.449 0.000 1.151 334 Y HN 0.511 nan 8.280 nan 0.000 0.470 335 S N 3.765 119.793 115.700 0.547 0.000 2.503 335 S HA 0.741 5.208 4.470 -0.006 0.000 0.301 335 S C -1.220 173.553 174.600 0.288 0.000 1.087 335 S CA -0.837 57.630 58.200 0.445 0.000 1.042 335 S CB 1.751 65.141 63.200 0.318 0.000 1.043 335 S HN 0.602 nan 8.310 nan 0.000 0.489 336 L N 3.168 124.487 121.223 0.160 0.000 2.309 336 L HA 0.674 5.010 4.340 -0.006 0.000 0.282 336 L C -0.911 175.712 176.870 -0.412 0.000 1.036 336 L CA 0.116 54.916 54.840 -0.066 0.000 0.806 336 L CB 0.942 42.953 42.059 -0.080 0.000 1.220 336 L HN 0.856 nan 8.230 nan 0.000 0.429 337 H N 2.288 121.374 119.070 0.027 0.000 2.928 337 H HA 0.518 5.070 4.556 -0.006 0.000 0.371 337 H C -0.996 174.314 175.328 -0.030 0.000 1.186 337 H CA -0.751 55.303 56.048 0.009 0.000 1.134 337 H CB 2.326 32.091 29.762 0.005 0.000 1.824 337 H HN 0.575 nan 8.280 nan 0.000 0.554 338 T N 1.922 116.553 114.554 0.128 0.000 2.841 338 T HA 0.191 4.537 4.350 -0.006 0.000 0.283 338 T C -0.022 174.702 174.700 0.040 0.000 1.000 338 T CA -0.914 61.217 62.100 0.051 0.000 0.977 338 T CB 0.905 69.794 68.868 0.035 0.000 0.979 338 T HN 0.537 nan 8.240 nan 0.000 0.446 339 K N 1.644 122.050 120.400 0.011 0.000 3.016 339 K HA -0.179 4.138 4.320 -0.006 0.000 0.262 339 K C 0.760 177.321 176.600 -0.065 0.000 1.043 339 K CA -0.043 56.238 56.287 -0.011 0.000 0.761 339 K CB -1.305 31.205 32.500 0.018 0.000 1.230 339 K HN 0.335 nan 8.250 nan 0.000 0.485 340 L N 0.835 122.014 121.223 -0.074 0.000 2.191 340 L HA -0.125 4.211 4.340 -0.006 0.000 0.212 340 L C 1.175 177.928 176.870 -0.194 0.000 1.103 340 L CA 1.963 56.726 54.840 -0.127 0.000 0.769 340 L CB -0.100 41.885 42.059 -0.124 0.000 0.908 340 L HN 0.476 nan 8.230 nan 0.000 0.438 341 E N -3.272 116.791 120.200 -0.227 0.000 2.449 341 E HA 0.248 4.594 4.350 -0.006 0.000 0.278 341 E C -1.175 175.216 176.600 -0.347 0.000 1.059 341 E CA -0.882 55.313 56.400 -0.342 0.000 0.854 341 E CB 0.523 30.117 29.700 -0.177 0.000 1.465 341 E HN 0.004 nan 8.360 nan 0.000 0.462 342 H N 0.961 119.992 119.070 -0.066 0.000 2.640 342 H HA 0.287 4.839 4.556 -0.006 0.000 0.297 342 H C -0.809 174.321 175.328 -0.331 0.000 1.073 342 H CA -0.232 55.691 56.048 -0.208 0.000 1.305 342 H CB 0.505 30.227 29.762 -0.066 0.000 1.404 342 H HN 0.422 nan 8.280 nan 0.000 0.459 343 H N 4.681 123.357 119.070 -0.656 0.000 2.953 343 H HA 0.162 4.714 4.556 -0.006 0.000 0.290 343 H C -1.134 173.804 175.328 -0.651 0.000 1.113 343 H CA -0.549 55.239 56.048 -0.433 0.000 1.454 343 H CB 0.272 29.955 29.762 -0.131 0.000 1.525 343 H HN 0.671 nan 8.280 nan 0.000 0.505 344 H N 5.595 124.339 119.070 -0.543 0.000 2.791 344 H HA 0.294 4.846 4.556 -0.006 0.000 0.272 344 H C -0.177 174.748 175.328 -0.673 0.000 1.188 344 H CA -0.461 55.337 56.048 -0.415 0.000 1.436 344 H CB 0.427 30.063 29.762 -0.209 0.000 1.467 344 H HN 0.674 nan 8.280 nan 0.000 0.500 345 H N 1.320 120.370 119.070 -0.033 0.000 2.869 345 H HA 0.349 4.901 4.556 -0.006 0.000 0.342 345 H C -0.159 175.248 175.328 0.132 0.000 1.250 345 H CA -0.664 55.370 56.048 -0.024 0.000 1.217 345 H CB 2.501 32.204 29.762 -0.098 0.000 1.917 345 H HN 0.732 nan 8.280 nan 0.000 0.586 346 H N -1.265 117.922 119.070 0.194 0.000 2.894 346 H HA 0.519 5.071 4.556 -0.006 0.000 0.367 346 H C -1.229 174.101 175.328 0.003 0.000 1.144 346 H CA -0.601 55.534 56.048 0.145 0.000 1.180 346 H CB 1.660 31.465 29.762 0.071 0.000 1.758 346 H HN 0.466 nan 8.280 nan 0.000 0.541 347 H N 0.000 119.190 119.070 0.200 0.000 2.539 347 H HA 0.000 4.552 4.556 -0.006 0.000 0.296 347 H CA 0.000 56.130 56.048 0.137 0.000 1.023 347 H CB 0.000 29.832 29.762 0.116 0.000 1.292 347 H HN 0.000 nan 8.280 nan 0.000 0.496