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 1svk_1_A DATA FIRST_RESID 33 DATA SEQUENCE EVKLLLLGAG ESGKSTIVKQ MKIIHEAGYS EEECKQYKAV VYSNTIQSII DATA SEQUENCE AIIRAMGRLK IDFGDAARAD DARQLFVLAG AAEEGFMTAE LAGVIKRLWK DATA SEQUENCE DSGVQACFNR SREYQLNDSA AYYLNDLDRI AQPNYIPTQQ DVLRTRVPTT DATA SEQUENCE GIVETHFTFK DLHFKMFDVG GQRSERKKWI HCFEGVTAII FCVALSDYDL DATA SEQUENCE VLAEDEEMNR MHESMKLFDS ICNNKWFTDT SIILFLNKKD LFEEKIKKSP DATA SEQUENCE LTICYPEYAG SNTYEEAAAY IQCQFEDLNK RKDTKEIYTH FTCATDTKNV DATA SEQUENCE QFVFDAVTDV IIK 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 33 E HA 0.000 nan 4.350 nan 0.000 0.291 33 E C 0.000 176.468 176.600 -0.220 0.000 1.382 33 E CA 0.000 56.319 56.400 -0.135 0.000 0.976 33 E CB 0.000 29.653 29.700 -0.079 0.000 0.812 34 V N 4.023 123.731 119.914 -0.344 0.000 2.588 34 V HA 0.469 4.589 4.120 -0.000 0.000 0.304 34 V C -0.513 175.472 176.094 -0.183 0.000 1.042 34 V CA -0.812 61.275 62.300 -0.355 0.000 0.877 34 V CB 1.910 33.306 31.823 -0.711 0.000 0.996 34 V HN 0.579 nan 8.190 nan 0.000 0.425 35 K N 4.967 125.345 120.400 -0.037 0.000 2.293 35 K HA 0.691 5.011 4.320 -0.000 0.000 0.267 35 K C -1.474 175.215 176.600 0.149 0.000 1.010 35 K CA -0.511 55.849 56.287 0.122 0.000 0.875 35 K CB 0.976 33.556 32.500 0.134 0.000 1.106 35 K HN 0.633 nan 8.250 nan 0.000 0.450 36 L N 5.260 126.637 121.223 0.257 0.000 2.322 36 L HA 0.477 4.817 4.340 -0.000 0.000 0.281 36 L C -0.959 176.064 176.870 0.254 0.000 1.014 36 L CA -1.302 53.678 54.840 0.234 0.000 0.815 36 L CB 1.539 43.792 42.059 0.323 0.000 1.247 36 L HN 0.538 nan 8.230 nan 0.000 0.421 37 L N 4.803 126.099 121.223 0.121 0.000 2.343 37 L HA 0.501 4.841 4.340 -0.000 0.000 0.278 37 L C -0.950 175.901 176.870 -0.031 0.000 0.996 37 L CA -0.117 54.769 54.840 0.077 0.000 0.831 37 L CB 1.457 43.518 42.059 0.003 0.000 1.232 37 L HN 0.425 nan 8.230 nan 0.000 0.413 38 L N 6.443 127.643 121.223 -0.038 0.000 2.260 38 L HA 0.484 4.824 4.340 -0.000 0.000 0.289 38 L C -0.476 176.225 176.870 -0.281 0.000 1.057 38 L CA -0.035 54.727 54.840 -0.130 0.000 0.811 38 L CB 0.793 42.807 42.059 -0.075 0.000 1.184 38 L HN 0.565 nan 8.230 nan 0.000 0.429 39 L N 2.723 123.720 121.223 -0.376 0.000 2.301 39 L HA 0.995 5.335 4.340 -0.000 0.000 0.264 39 L C 0.202 176.631 176.870 -0.734 0.000 1.016 39 L CA -0.829 53.612 54.840 -0.665 0.000 0.821 39 L CB 2.183 43.898 42.059 -0.572 0.000 1.346 39 L HN 0.691 nan 8.230 nan 0.000 0.429 40 G N -0.033 108.402 108.800 -0.608 0.000 2.345 40 G HA2 0.409 4.369 3.960 -0.000 0.000 0.310 40 G HA3 0.409 4.369 3.960 -0.000 0.000 0.310 40 G C -1.335 173.602 174.900 0.061 0.000 1.476 40 G CA -0.268 44.490 45.100 -0.570 0.000 0.978 40 G HN 0.815 nan 8.290 nan 0.000 0.656 41 A N -0.332 122.560 122.820 0.121 0.000 2.366 41 A HA 0.736 5.056 4.320 -0.000 0.000 0.250 41 A C 1.429 179.095 177.584 0.137 0.000 1.099 41 A CA 0.842 52.997 52.037 0.197 0.000 0.794 41 A CB -0.101 19.013 19.000 0.191 0.000 1.056 41 A HN 2.402 nan 8.150 nan 0.000 0.499 42 G N -1.110 107.771 108.800 0.135 0.000 2.414 42 G HA2 0.389 4.349 3.960 -0.000 0.000 0.236 42 G HA3 0.389 4.349 3.960 -0.000 0.000 0.236 42 G C 0.184 175.129 174.900 0.075 0.000 1.293 42 G CA 0.599 45.761 45.100 0.104 0.000 0.869 42 G HN 0.990 nan 8.290 nan 0.000 0.556 43 E N -0.211 120.025 120.200 0.061 0.000 2.971 43 E HA -0.294 4.056 4.350 -0.000 0.000 0.278 43 E C 1.716 178.337 176.600 0.035 0.000 1.009 43 E CA 0.745 57.172 56.400 0.046 0.000 0.862 43 E CB -1.468 28.260 29.700 0.047 0.000 1.436 43 E HN 0.682 nan 8.360 nan 0.000 0.434 44 S N -1.310 114.406 115.700 0.026 0.000 2.496 44 S HA 0.228 4.698 4.470 -0.000 0.000 0.224 44 S C 1.593 176.198 174.600 0.007 0.000 0.996 44 S CA 0.608 58.813 58.200 0.010 0.000 0.927 44 S CB 0.919 64.102 63.200 -0.028 0.000 0.774 44 S HN 0.913 nan 8.310 nan 0.000 0.524 45 G N 1.189 109.994 108.800 0.008 0.000 2.159 45 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.170 45 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.170 45 G C 0.672 175.580 174.900 0.014 0.000 1.007 45 G CA 0.144 45.251 45.100 0.012 0.000 0.672 45 G HN 0.445 nan 8.290 nan 0.000 0.507 46 K N 0.675 121.072 120.400 -0.005 0.000 1.991 46 K HA -0.089 4.231 4.320 -0.000 0.000 0.212 46 K C 2.693 179.293 176.600 -0.001 0.000 1.049 46 K CA 1.802 58.079 56.287 -0.017 0.000 0.932 46 K CB -0.358 32.111 32.500 -0.052 0.000 0.717 46 K HN 0.344 nan 8.250 nan 0.000 0.441 47 S N 0.318 116.022 115.700 0.007 0.000 2.400 47 S HA -0.143 4.327 4.470 -0.000 0.000 0.232 47 S C 1.834 176.434 174.600 0.001 0.000 1.025 47 S CA 1.861 60.069 58.200 0.014 0.000 0.993 47 S CB -0.375 62.843 63.200 0.030 0.000 0.808 47 S HN 0.296 nan 8.310 nan 0.000 0.478 48 T N 2.574 117.121 114.554 -0.011 0.000 2.821 48 T HA 0.062 4.412 4.350 -0.000 0.000 0.267 48 T C 1.700 176.374 174.700 -0.044 0.000 1.046 48 T CA 1.045 63.123 62.100 -0.038 0.000 1.139 48 T CB -0.204 68.637 68.868 -0.045 0.000 0.871 48 T HN 0.319 nan 8.240 nan 0.000 0.454 49 I N 1.320 121.882 120.570 -0.013 0.000 2.286 49 I HA -0.098 4.072 4.170 -0.000 0.000 0.248 49 I C 2.497 178.561 176.117 -0.088 0.000 1.115 49 I CA 0.931 62.223 61.300 -0.014 0.000 1.392 49 I CB -1.317 36.733 38.000 0.084 0.000 1.065 49 I HN 0.128 nan 8.210 nan 0.000 0.418 50 V N 1.052 120.934 119.914 -0.053 0.000 2.295 50 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 50 V C 2.498 178.540 176.094 -0.087 0.000 1.049 50 V CA 1.634 63.897 62.300 -0.061 0.000 1.024 50 V CB -0.689 31.132 31.823 -0.003 0.000 0.648 50 V HN 0.390 nan 8.190 nan 0.000 0.447 51 K N -0.458 119.921 120.400 -0.036 0.000 2.103 51 K HA -0.211 4.109 4.320 -0.000 0.000 0.207 51 K C 2.275 178.848 176.600 -0.046 0.000 1.048 51 K CA 1.283 57.590 56.287 0.033 0.000 0.930 51 K CB -0.219 32.283 32.500 0.005 0.000 0.716 51 K HN 0.447 nan 8.250 nan 0.000 0.444 52 Q N -0.042 119.668 119.800 -0.150 0.000 2.170 52 Q HA -0.086 4.254 4.340 -0.000 0.000 0.203 52 Q C 2.071 177.824 176.000 -0.412 0.000 0.976 52 Q CA 1.016 56.673 55.803 -0.243 0.000 0.858 52 Q CB -0.085 28.506 28.738 -0.245 0.000 0.907 52 Q HN 0.359 nan 8.270 nan 0.000 0.433 53 M N 0.458 119.756 119.600 -0.503 0.000 2.159 53 M HA -0.153 4.327 4.480 -0.000 0.000 0.263 53 M C 2.043 177.988 176.300 -0.591 0.000 1.063 53 M CA 1.377 56.218 55.300 -0.765 0.000 1.110 53 M CB -0.865 31.089 32.600 -1.077 0.000 1.374 53 M HN 0.103 nan 8.290 nan 0.000 0.411 54 K N 0.489 120.641 120.400 -0.413 0.000 2.097 54 K HA -0.072 4.248 4.320 -0.000 0.000 0.205 54 K C 1.890 178.272 176.600 -0.364 0.000 1.050 54 K CA 1.028 57.087 56.287 -0.380 0.000 0.938 54 K CB 0.004 32.211 32.500 -0.488 0.000 0.718 54 K HN 0.239 nan 8.250 nan 0.000 0.442 55 I N 0.590 120.977 120.570 -0.304 0.000 2.233 55 I HA -0.251 3.919 4.170 -0.000 0.000 0.243 55 I C 2.104 178.026 176.117 -0.324 0.000 1.093 55 I CA 1.077 62.234 61.300 -0.237 0.000 1.380 55 I CB -0.117 37.797 38.000 -0.143 0.000 1.067 55 I HN 0.147 nan 8.210 nan 0.000 0.413 56 I N -0.078 120.195 120.570 -0.494 0.000 2.233 56 I HA -0.250 3.920 4.170 -0.000 0.000 0.243 56 I C 2.147 177.813 176.117 -0.752 0.000 1.093 56 I CA 1.609 62.496 61.300 -0.688 0.000 1.380 56 I CB -0.445 36.946 38.000 -1.016 0.000 1.067 56 I HN 0.246 nan 8.210 nan 0.000 0.413 57 H N -0.477 118.323 119.070 -0.449 0.000 2.595 57 H HA 0.181 4.737 4.556 -0.000 0.000 0.265 57 H C 0.667 175.886 175.328 -0.180 0.000 0.953 57 H CA 0.074 55.925 56.048 -0.328 0.000 1.197 57 H CB 0.358 29.863 29.762 -0.428 0.000 1.438 57 H HN 0.200 nan 8.280 nan 0.000 0.531 58 E N 0.260 120.374 120.200 -0.144 0.000 2.664 58 E HA 0.452 4.802 4.350 -0.000 0.000 0.245 58 E C 0.545 177.068 176.600 -0.128 0.000 1.016 58 E CA -0.399 55.938 56.400 -0.106 0.000 0.963 58 E CB 0.507 30.119 29.700 -0.146 0.000 1.360 58 E HN 0.124 nan 8.360 nan 0.000 0.472 59 A N -0.011 122.741 122.820 -0.114 0.000 2.327 59 A HA 0.416 4.736 4.320 -0.000 0.000 0.228 59 A C 0.907 178.423 177.584 -0.114 0.000 1.275 59 A CA 0.895 52.873 52.037 -0.097 0.000 0.875 59 A CB -0.973 17.988 19.000 -0.065 0.000 0.925 59 A HN 0.667 nan 8.150 nan 0.000 0.493 60 G N -1.410 107.287 108.800 -0.171 0.000 2.760 60 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.246 60 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.246 60 G C -0.541 174.247 174.900 -0.187 0.000 1.359 60 G CA -0.456 44.556 45.100 -0.147 0.000 0.861 60 G HN 0.396 nan 8.290 nan 0.000 0.541 61 Y N 1.472 121.715 120.300 -0.095 0.000 2.359 61 Y HA 0.474 5.024 4.550 -0.000 0.000 0.334 61 Y C 1.574 177.442 175.900 -0.054 0.000 1.058 61 Y CA 0.318 58.376 58.100 -0.070 0.000 1.244 61 Y CB 1.143 39.548 38.460 -0.091 0.000 1.187 61 Y HN 0.917 nan 8.280 nan 0.000 0.510 62 S N 1.261 117.001 115.700 0.067 0.000 2.617 62 S HA 0.029 4.499 4.470 -0.000 0.000 0.259 62 S C 1.316 175.942 174.600 0.042 0.000 1.301 62 S CA -0.294 57.925 58.200 0.032 0.000 0.984 62 S CB 0.922 64.127 63.200 0.008 0.000 0.954 62 S HN 0.868 nan 8.310 nan 0.000 0.572 63 E N 0.527 120.733 120.200 0.010 0.000 2.085 63 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 63 E C 1.593 178.188 176.600 -0.008 0.000 0.994 63 E CA 1.616 58.010 56.400 -0.010 0.000 0.801 63 E CB -0.234 29.454 29.700 -0.019 0.000 0.743 63 E HN 0.781 nan 8.360 nan 0.000 0.453 64 E N 0.675 120.875 120.200 0.001 0.000 2.077 64 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 64 E C 1.908 178.520 176.600 0.020 0.000 0.989 64 E CA 1.488 57.887 56.400 -0.002 0.000 0.800 64 E CB -0.029 29.669 29.700 -0.003 0.000 0.746 64 E HN 0.383 nan 8.360 nan 0.000 0.452 65 E N -0.346 119.898 120.200 0.073 0.000 2.072 65 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 65 E C 2.103 178.831 176.600 0.214 0.000 0.985 65 E CA 1.113 57.615 56.400 0.170 0.000 0.801 65 E CB -0.186 29.685 29.700 0.285 0.000 0.750 65 E HN 0.266 nan 8.360 nan 0.000 0.452 66 C N 1.245 120.622 119.300 0.128 0.000 2.425 66 C HA -0.103 4.357 4.460 -0.000 0.000 0.277 66 C C 2.390 177.367 174.990 -0.023 0.000 1.280 66 C CA 0.651 59.691 59.018 0.036 0.000 1.744 66 C CB -0.596 27.111 27.740 -0.056 0.000 1.989 66 C HN 0.368 nan 8.230 nan 0.000 0.491 67 K N 0.064 120.427 120.400 -0.061 0.000 2.147 67 K HA -0.150 4.170 4.320 -0.000 0.000 0.205 67 K C 2.220 178.743 176.600 -0.128 0.000 1.049 67 K CA 0.954 57.166 56.287 -0.125 0.000 0.936 67 K CB -0.181 32.256 32.500 -0.105 0.000 0.722 67 K HN 0.476 nan 8.250 nan 0.000 0.446 68 Q N -0.260 119.484 119.800 -0.094 0.000 2.170 68 Q HA -0.148 4.192 4.340 -0.000 0.000 0.203 68 Q C 1.541 177.370 176.000 -0.285 0.000 0.976 68 Q CA 1.556 57.244 55.803 -0.192 0.000 0.858 68 Q CB -0.160 28.444 28.738 -0.224 0.000 0.907 68 Q HN 0.497 nan 8.270 nan 0.000 0.433 69 Y N 0.305 120.503 120.300 -0.170 0.000 2.546 69 Y HA 0.004 4.554 4.550 0.000 0.000 0.287 69 Y C 2.242 177.996 175.900 -0.243 0.000 1.158 69 Y CA 0.408 58.396 58.100 -0.186 0.000 1.307 69 Y CB 0.111 38.454 38.460 -0.196 0.000 1.036 69 Y HN 0.024 nan 8.280 nan 0.000 0.532 70 K N 0.770 121.053 120.400 -0.194 0.000 2.063 70 K HA -0.233 4.087 4.320 -0.000 0.000 0.208 70 K C 2.236 178.532 176.600 -0.506 0.000 1.048 70 K CA 1.401 57.454 56.287 -0.391 0.000 0.928 70 K CB -0.222 32.020 32.500 -0.432 0.000 0.713 70 K HN 0.284 nan 8.250 nan 0.000 0.442 71 A N 0.325 122.949 122.820 -0.326 0.000 2.015 71 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 71 A C 2.121 179.627 177.584 -0.131 0.000 1.163 71 A CA 1.284 53.195 52.037 -0.211 0.000 0.646 71 A CB -0.283 18.616 19.000 -0.169 0.000 0.806 71 A HN 0.180 nan 8.150 nan 0.000 0.448 72 V N -0.614 119.219 119.914 -0.136 0.000 2.379 72 V HA -0.182 3.938 4.120 -0.000 0.000 0.245 72 V C 2.525 178.555 176.094 -0.107 0.000 1.044 72 V CA 1.765 64.022 62.300 -0.072 0.000 1.036 72 V CB -0.735 31.086 31.823 -0.003 0.000 0.664 72 V HN 0.350 nan 8.190 nan 0.000 0.453 73 V N -0.806 118.995 119.914 -0.189 0.000 2.295 73 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 73 V C 2.352 178.294 176.094 -0.253 0.000 1.049 73 V CA 2.044 64.100 62.300 -0.407 0.000 1.024 73 V CB -0.775 30.853 31.823 -0.324 0.000 0.648 73 V HN 0.473 nan 8.190 nan 0.000 0.447 74 Y N 0.211 120.390 120.300 -0.201 0.000 2.163 74 Y HA -0.164 4.386 4.550 -0.000 0.000 0.288 74 Y C 2.974 178.788 175.900 -0.143 0.000 1.136 74 Y CA 1.182 59.181 58.100 -0.168 0.000 1.147 74 Y CB -1.346 37.050 38.460 -0.106 0.000 0.987 74 Y HN 0.267 nan 8.280 nan 0.000 0.509 75 S N 0.124 115.859 115.700 0.057 0.000 2.359 75 S HA -0.224 4.246 4.470 -0.000 0.000 0.224 75 S C 1.887 176.486 174.600 -0.002 0.000 1.035 75 S CA 1.742 59.953 58.200 0.018 0.000 1.018 75 S CB -0.544 62.660 63.200 0.007 0.000 0.876 75 S HN 0.613 nan 8.310 nan 0.000 0.448 76 N N -0.297 118.385 118.700 -0.030 0.000 2.104 76 N HA -0.109 4.631 4.740 -0.000 0.000 0.190 76 N C 1.719 177.229 175.510 -0.001 0.000 1.024 76 N CA 1.812 54.861 53.050 -0.001 0.000 0.853 76 N CB -0.336 38.146 38.487 -0.007 0.000 1.008 76 N HN 0.420 nan 8.380 nan 0.000 0.424 77 T N 1.255 115.761 114.554 -0.080 0.000 2.708 77 T HA -0.076 4.274 4.350 -0.000 0.000 0.266 77 T C 1.919 176.577 174.700 -0.071 0.000 1.037 77 T CA 0.830 62.884 62.100 -0.077 0.000 1.146 77 T CB -0.166 68.624 68.868 -0.130 0.000 0.865 77 T HN 0.079 nan 8.240 nan 0.000 0.435 78 I N 1.267 121.798 120.570 -0.065 0.000 2.226 78 I HA -0.116 4.054 4.170 -0.000 0.000 0.245 78 I C 2.621 178.719 176.117 -0.032 0.000 1.100 78 I CA 1.210 62.468 61.300 -0.070 0.000 1.374 78 I CB -0.620 37.342 38.000 -0.064 0.000 1.057 78 I HN 0.118 nan 8.210 nan 0.000 0.413 79 Q N -0.062 119.741 119.800 0.005 0.000 2.124 79 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 79 Q C 2.470 178.507 176.000 0.062 0.000 0.977 79 Q CA 1.658 57.486 55.803 0.042 0.000 0.850 79 Q CB -0.493 28.279 28.738 0.056 0.000 0.901 79 Q HN 0.466 nan 8.270 nan 0.000 0.429 80 S N 0.904 116.638 115.700 0.056 0.000 2.355 80 S HA -0.112 4.358 4.470 -0.000 0.000 0.222 80 S C 1.887 176.539 174.600 0.086 0.000 1.031 80 S CA 0.809 59.061 58.200 0.088 0.000 0.993 80 S CB -0.202 63.037 63.200 0.066 0.000 0.859 80 S HN 0.258 nan 8.310 nan 0.000 0.453 81 I N 1.837 122.418 120.570 0.018 0.000 2.394 81 I HA -0.034 4.136 4.170 -0.000 0.000 0.251 81 I C 1.698 177.848 176.117 0.055 0.000 1.136 81 I CA 0.999 62.321 61.300 0.038 0.000 1.425 81 I CB -0.281 37.703 38.000 -0.027 0.000 1.079 81 I HN 0.253 nan 8.210 nan 0.000 0.425 82 I N -0.011 120.575 120.570 0.027 0.000 2.353 82 I HA -0.190 3.980 4.170 -0.000 0.000 0.248 82 I C 2.524 178.700 176.117 0.100 0.000 1.119 82 I CA 1.006 62.340 61.300 0.056 0.000 1.417 82 I CB -0.563 37.475 38.000 0.064 0.000 1.078 82 I HN 0.231 nan 8.210 nan 0.000 0.421 83 A N 1.280 124.161 122.820 0.102 0.000 1.902 83 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 83 A C 2.258 179.843 177.584 0.003 0.000 1.181 83 A CA 1.458 53.554 52.037 0.097 0.000 0.623 83 A CB -0.708 18.402 19.000 0.183 0.000 0.818 83 A HN 0.368 nan 8.150 nan 0.000 0.443 84 I N -0.453 120.170 120.570 0.088 0.000 2.202 84 I HA -0.227 3.943 4.170 -0.000 0.000 0.242 84 I C 2.248 178.336 176.117 -0.048 0.000 1.091 84 I CA 1.265 62.592 61.300 0.045 0.000 1.368 84 I CB -0.362 37.800 38.000 0.270 0.000 1.058 84 I HN 0.266 nan 8.210 nan 0.000 0.410 85 I N 0.389 120.985 120.570 0.044 0.000 2.361 85 I HA -0.273 3.897 4.170 -0.000 0.000 0.251 85 I C 2.750 178.867 176.117 -0.001 0.000 1.133 85 I CA 1.279 62.610 61.300 0.051 0.000 1.413 85 I CB -0.401 37.705 38.000 0.176 0.000 1.073 85 I HN 0.176 nan 8.210 nan 0.000 0.424 86 R N 0.644 121.141 120.500 -0.004 0.000 2.066 86 R HA -0.117 4.223 4.340 -0.000 0.000 0.232 86 R C 2.479 178.696 176.300 -0.138 0.000 1.131 86 R CA 1.503 57.583 56.100 -0.032 0.000 0.955 86 R CB -0.422 29.872 30.300 -0.010 0.000 0.851 86 R HN 0.350 nan 8.270 nan 0.000 0.432 87 A N 0.963 123.602 122.820 -0.302 0.000 1.972 87 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 87 A C 2.151 179.582 177.584 -0.255 0.000 1.169 87 A CA 1.325 53.098 52.037 -0.440 0.000 0.635 87 A CB -0.419 17.873 19.000 -1.179 0.000 0.810 87 A HN 0.216 nan 8.150 nan 0.000 0.446 88 M N -0.656 118.816 119.600 -0.215 0.000 2.149 88 M HA -0.139 4.341 4.480 -0.000 0.000 0.261 88 M C 2.249 178.460 176.300 -0.148 0.000 1.064 88 M CA 1.484 56.673 55.300 -0.185 0.000 1.102 88 M CB -0.528 31.911 32.600 -0.269 0.000 1.369 88 M HN 0.522 nan 8.290 nan 0.000 0.408 89 G N -0.374 108.353 108.800 -0.121 0.000 2.394 89 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.215 89 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.215 89 G C 1.607 176.469 174.900 -0.064 0.000 1.165 89 G CA 0.463 45.514 45.100 -0.081 0.000 0.784 89 G HN 0.362 nan 8.290 nan 0.000 0.535 90 R N -0.129 120.329 120.500 -0.070 0.000 2.075 90 R HA 0.118 4.458 4.340 -0.000 0.000 0.232 90 R C 2.193 178.471 176.300 -0.035 0.000 1.126 90 R CA 0.897 56.968 56.100 -0.047 0.000 0.963 90 R CB -0.270 30.001 30.300 -0.049 0.000 0.858 90 R HN 0.375 nan 8.270 nan 0.000 0.435 91 L N 0.938 122.133 121.223 -0.047 0.000 2.591 91 L HA 0.101 4.441 4.340 -0.000 0.000 0.228 91 L C -0.050 176.801 176.870 -0.031 0.000 1.133 91 L CA -0.009 54.817 54.840 -0.024 0.000 0.880 91 L CB 0.142 42.196 42.059 -0.008 0.000 1.033 91 L HN 0.082 nan 8.230 nan 0.000 0.450 92 K N 1.218 121.589 120.400 -0.048 0.000 3.393 92 K HA -0.133 4.187 4.320 -0.000 0.000 0.272 92 K C -0.627 175.940 176.600 -0.056 0.000 1.004 92 K CA 0.817 57.075 56.287 -0.048 0.000 0.764 92 K CB -2.070 30.413 32.500 -0.028 0.000 1.373 92 K HN 0.334 nan 8.250 nan 0.000 0.458 93 I N 1.340 121.857 120.570 -0.089 0.000 2.378 93 I HA 0.203 4.373 4.170 -0.000 0.000 0.291 93 I C 0.654 176.672 176.117 -0.164 0.000 0.992 93 I CA -0.739 60.502 61.300 -0.098 0.000 1.154 93 I CB 1.477 39.422 38.000 -0.091 0.000 1.315 93 I HN 0.020 nan 8.210 nan 0.000 0.448 94 D N 5.095 125.425 120.400 -0.117 0.000 2.312 94 D HA 0.301 4.941 4.640 -0.000 0.000 0.248 94 D C -0.300 175.927 176.300 -0.121 0.000 1.086 94 D CA -0.193 53.735 54.000 -0.120 0.000 0.948 94 D CB 1.251 42.043 40.800 -0.014 0.000 1.162 94 D HN 0.064 nan 8.370 nan 0.000 0.446 95 F N 0.378 120.337 119.950 0.016 0.000 2.496 95 F HA 0.169 4.696 4.527 -0.000 0.000 0.344 95 F C 1.901 177.704 175.800 0.006 0.000 1.155 95 F CA 0.027 58.035 58.000 0.014 0.000 1.302 95 F CB 0.527 39.536 39.000 0.016 0.000 1.159 95 F HN 0.405 nan 8.300 nan 0.000 0.595 96 G N 0.668 109.597 108.800 0.215 0.000 2.402 96 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.216 96 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.216 96 G C -0.043 174.913 174.900 0.093 0.000 1.162 96 G CA 0.503 45.667 45.100 0.108 0.000 0.777 96 G HN 0.529 nan 8.290 nan 0.000 0.539 97 D N -0.618 119.842 120.400 0.100 0.000 2.505 97 D HA 0.493 5.133 4.640 -0.000 0.000 0.249 97 D C 1.033 177.357 176.300 0.039 0.000 1.082 97 D CA -0.069 53.959 54.000 0.047 0.000 0.839 97 D CB 1.953 42.757 40.800 0.007 0.000 1.317 97 D HN 0.040 nan 8.370 nan 0.000 0.497 98 A N 2.126 124.967 122.820 0.035 0.000 2.032 98 A HA -0.156 4.164 4.320 -0.000 0.000 0.221 98 A C 1.978 179.538 177.584 -0.041 0.000 1.165 98 A CA 2.041 54.093 52.037 0.026 0.000 0.645 98 A CB -0.316 18.700 19.000 0.027 0.000 0.807 98 A HN 0.626 nan 8.150 nan 0.000 0.453 99 A N -0.552 122.233 122.820 -0.060 0.000 2.070 99 A HA -0.132 4.188 4.320 -0.000 0.000 0.220 99 A C 2.058 179.539 177.584 -0.173 0.000 1.159 99 A CA 1.188 53.172 52.037 -0.089 0.000 0.656 99 A CB -0.399 18.562 19.000 -0.066 0.000 0.800 99 A HN 0.412 nan 8.150 nan 0.000 0.453 100 R N -0.233 120.100 120.500 -0.279 0.000 2.189 100 R HA -0.037 4.303 4.340 -0.000 0.000 0.223 100 R C 2.263 178.135 176.300 -0.714 0.000 1.092 100 R CA 1.125 56.902 56.100 -0.538 0.000 0.989 100 R CB -1.081 28.745 30.300 -0.790 0.000 0.876 100 R HN 0.545 nan 8.270 nan 0.000 0.457 101 A N 1.349 123.866 122.820 -0.505 0.000 1.908 101 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 101 A C 1.951 179.450 177.584 -0.141 0.000 1.181 101 A CA 2.040 53.923 52.037 -0.257 0.000 0.627 101 A CB -0.518 18.462 19.000 -0.034 0.000 0.818 101 A HN 0.319 nan 8.150 nan 0.000 0.445 102 D N -0.550 119.775 120.400 -0.126 0.000 2.117 102 D HA -0.135 4.505 4.640 -0.000 0.000 0.198 102 D C 1.320 177.572 176.300 -0.079 0.000 0.982 102 D CA 1.400 55.357 54.000 -0.071 0.000 0.828 102 D CB -0.139 40.624 40.800 -0.061 0.000 0.967 102 D HN 0.349 nan 8.370 nan 0.000 0.464 103 D N -0.155 120.163 120.400 -0.137 0.000 2.144 103 D HA -0.111 4.529 4.640 -0.000 0.000 0.199 103 D C 1.999 178.237 176.300 -0.104 0.000 0.984 103 D CA 1.276 55.202 54.000 -0.124 0.000 0.834 103 D CB -0.439 40.267 40.800 -0.156 0.000 0.955 103 D HN 0.324 nan 8.370 nan 0.000 0.465 104 A N 1.108 123.854 122.820 -0.123 0.000 1.902 104 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 104 A C 2.190 179.854 177.584 0.134 0.000 1.181 104 A CA 1.218 53.264 52.037 0.016 0.000 0.623 104 A CB -0.386 18.699 19.000 0.142 0.000 0.818 104 A HN 0.133 nan 8.150 nan 0.000 0.443 105 R N -1.010 119.560 120.500 0.117 0.000 2.073 105 R HA -0.113 4.227 4.340 -0.000 0.000 0.234 105 R C 2.348 178.729 176.300 0.134 0.000 1.134 105 R CA 1.359 57.560 56.100 0.168 0.000 0.952 105 R CB -0.317 30.034 30.300 0.085 0.000 0.850 105 R HN 0.482 nan 8.270 nan 0.000 0.433 106 Q N 0.739 120.564 119.800 0.041 0.000 2.170 106 Q HA -0.135 4.205 4.340 -0.000 0.000 0.203 106 Q C 2.159 178.145 176.000 -0.022 0.000 0.976 106 Q CA 0.910 56.719 55.803 0.010 0.000 0.858 106 Q CB -0.280 28.444 28.738 -0.023 0.000 0.907 106 Q HN 0.212 nan 8.270 nan 0.000 0.433 107 L N -0.062 121.109 121.223 -0.087 0.000 2.013 107 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 107 L C 1.906 178.619 176.870 -0.262 0.000 1.073 107 L CA 1.835 56.535 54.840 -0.233 0.000 0.753 107 L CB -0.772 41.045 42.059 -0.403 0.000 0.890 107 L HN 0.036 nan 8.230 nan 0.000 0.432 108 F N -1.436 118.518 119.950 0.007 0.000 2.259 108 F HA -0.090 4.437 4.527 0.000 0.000 0.298 108 F C 2.375 178.178 175.800 0.005 0.000 1.088 108 F CA 1.230 59.236 58.000 0.010 0.000 1.358 108 F CB -0.941 38.069 39.000 0.016 0.000 1.040 108 F HN -0.113 nan 8.300 nan 0.000 0.505 109 V N 0.122 120.130 119.914 0.156 0.000 2.427 109 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 109 V C 2.043 178.163 176.094 0.043 0.000 1.051 109 V CA 1.576 63.928 62.300 0.087 0.000 1.048 109 V CB -0.490 31.368 31.823 0.058 0.000 0.666 109 V HN 0.315 nan 8.190 nan 0.000 0.456 110 L N -0.479 120.751 121.223 0.010 0.000 2.554 110 L HA 0.221 4.561 4.340 -0.000 0.000 0.225 110 L C 2.520 179.377 176.870 -0.022 0.000 1.104 110 L CA 0.622 55.453 54.840 -0.014 0.000 0.866 110 L CB -0.602 41.433 42.059 -0.039 0.000 1.047 110 L HN 0.270 nan 8.230 nan 0.000 0.468 111 A N 1.145 123.950 122.820 -0.026 0.000 1.917 111 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 111 A C 2.428 180.017 177.584 0.009 0.000 1.182 111 A CA 1.972 53.989 52.037 -0.034 0.000 0.633 111 A CB -1.263 17.718 19.000 -0.032 0.000 0.819 111 A HN 0.424 nan 8.150 nan 0.000 0.448 112 G N -0.410 108.413 108.800 0.038 0.000 2.547 112 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.221 112 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.221 112 G C 1.761 176.706 174.900 0.074 0.000 1.140 112 G CA 1.860 46.993 45.100 0.055 0.000 0.760 112 G HN 0.960 nan 8.290 nan 0.000 0.583 113 A N 1.082 123.945 122.820 0.073 0.000 1.908 113 A HA 0.220 4.540 4.320 -0.000 0.000 0.218 113 A C 2.856 180.534 177.584 0.157 0.000 1.181 113 A CA 2.434 54.555 52.037 0.141 0.000 0.627 113 A CB -0.838 18.220 19.000 0.095 0.000 0.818 113 A HN 0.952 nan 8.150 nan 0.000 0.445 114 A N -0.376 122.472 122.820 0.047 0.000 1.933 114 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 114 A C 1.838 179.470 177.584 0.080 0.000 1.175 114 A CA 1.656 53.696 52.037 0.005 0.000 0.628 114 A CB -0.426 18.518 19.000 -0.094 0.000 0.814 114 A HN 0.463 nan 8.150 nan 0.000 0.444 115 E N 0.191 120.428 120.200 0.060 0.000 2.265 115 E HA -0.129 4.221 4.350 -0.000 0.000 0.196 115 E C 1.006 177.630 176.600 0.040 0.000 0.996 115 E CA 0.794 57.224 56.400 0.050 0.000 0.832 115 E CB -0.121 29.607 29.700 0.047 0.000 0.756 115 E HN 0.596 nan 8.360 nan 0.000 0.491 116 E N -0.607 119.633 120.200 0.066 0.000 2.474 116 E HA 0.148 4.498 4.350 -0.000 0.000 0.195 116 E C 0.970 177.424 176.600 -0.244 0.000 1.039 116 E CA 0.381 56.795 56.400 0.024 0.000 0.881 116 E CB 0.718 30.550 29.700 0.219 0.000 0.970 116 E HN 0.302 nan 8.360 nan 0.000 0.486 117 G N 1.017 109.713 108.800 -0.173 0.000 2.134 117 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.209 117 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.209 117 G C -0.235 174.454 174.900 -0.352 0.000 0.993 117 G CA -0.331 44.592 45.100 -0.296 0.000 0.669 117 G HN 0.125 nan 8.290 nan 0.000 0.519 118 F N -0.588 119.505 119.950 0.237 0.000 2.520 118 F HA 0.831 5.358 4.527 -0.000 0.000 0.322 118 F C 0.251 176.018 175.800 -0.054 0.000 1.103 118 F CA -1.521 56.562 58.000 0.140 0.000 0.926 118 F CB 2.161 41.196 39.000 0.057 0.000 1.154 118 F HN 0.005 nan 8.300 nan 0.000 0.453 119 M N 3.956 123.579 119.600 0.037 0.000 1.999 119 M HA 0.313 4.793 4.480 -0.000 0.000 0.299 119 M C -0.286 175.956 176.300 -0.096 0.000 0.900 119 M CA -0.725 54.410 55.300 -0.275 0.000 0.904 119 M CB 0.437 32.603 32.600 -0.722 0.000 1.477 119 M HN 0.645 nan 8.290 nan 0.000 0.403 120 T N 1.325 115.838 114.554 -0.069 0.000 2.813 120 T HA 0.577 4.927 4.350 -0.000 0.000 0.297 120 T C 1.202 175.862 174.700 -0.067 0.000 1.036 120 T CA -0.102 61.970 62.100 -0.046 0.000 1.044 120 T CB 0.943 69.785 68.868 -0.042 0.000 0.993 120 T HN 0.708 nan 8.240 nan 0.000 0.535 121 A N 0.082 122.874 122.820 -0.046 0.000 1.969 121 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 121 A C 2.315 179.866 177.584 -0.055 0.000 1.169 121 A CA 1.451 53.459 52.037 -0.048 0.000 0.635 121 A CB -0.928 18.053 19.000 -0.031 0.000 0.810 121 A HN 1.019 nan 8.150 nan 0.000 0.445 122 E N -0.535 119.635 120.200 -0.051 0.000 2.047 122 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 122 E C 1.927 178.487 176.600 -0.066 0.000 0.987 122 E CA 1.320 57.689 56.400 -0.051 0.000 0.799 122 E CB -0.170 29.503 29.700 -0.044 0.000 0.752 122 E HN 0.451 nan 8.360 nan 0.000 0.449 123 L N 0.982 122.157 121.223 -0.080 0.000 2.046 123 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 123 L C 2.217 179.017 176.870 -0.116 0.000 1.077 123 L CA 2.200 56.978 54.840 -0.102 0.000 0.747 123 L CB -0.787 41.198 42.059 -0.123 0.000 0.896 123 L HN 0.129 nan 8.230 nan 0.000 0.432 124 A N -0.544 122.203 122.820 -0.121 0.000 1.902 124 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 124 A C 2.356 179.890 177.584 -0.083 0.000 1.181 124 A CA 1.609 53.574 52.037 -0.121 0.000 0.623 124 A CB -1.580 17.349 19.000 -0.118 0.000 0.818 124 A HN 0.532 nan 8.150 nan 0.000 0.443 125 G N -0.617 108.142 108.800 -0.067 0.000 2.418 125 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.217 125 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.217 125 G C 1.528 176.398 174.900 -0.049 0.000 1.158 125 G CA 1.214 46.284 45.100 -0.050 0.000 0.771 125 G HN 0.311 nan 8.290 nan 0.000 0.545 126 V N 1.245 121.122 119.914 -0.062 0.000 2.255 126 V HA -0.177 3.943 4.120 -0.000 0.000 0.247 126 V C 2.812 178.872 176.094 -0.057 0.000 1.051 126 V CA 1.720 63.979 62.300 -0.067 0.000 1.018 126 V CB -0.394 31.380 31.823 -0.082 0.000 0.641 126 V HN 0.403 nan 8.190 nan 0.000 0.445 127 I N -0.399 120.132 120.570 -0.067 0.000 2.286 127 I HA -0.270 3.900 4.170 -0.000 0.000 0.248 127 I C 2.569 178.697 176.117 0.018 0.000 1.115 127 I CA 1.747 63.017 61.300 -0.049 0.000 1.392 127 I CB -0.437 37.501 38.000 -0.103 0.000 1.065 127 I HN 0.292 nan 8.210 nan 0.000 0.418 128 K N 1.210 121.614 120.400 0.006 0.000 2.026 128 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 128 K C 2.352 179.001 176.600 0.082 0.000 1.048 128 K CA 1.409 57.731 56.287 0.060 0.000 0.929 128 K CB -0.008 32.501 32.500 0.015 0.000 0.713 128 K HN 0.190 nan 8.250 nan 0.000 0.439 129 R N 0.395 120.910 120.500 0.026 0.000 2.081 129 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 129 R C 2.449 178.764 176.300 0.026 0.000 1.131 129 R CA 1.348 57.452 56.100 0.006 0.000 0.960 129 R CB -0.367 29.913 30.300 -0.032 0.000 0.856 129 R HN 0.231 nan 8.270 nan 0.000 0.436 130 L N -0.511 120.739 121.223 0.046 0.000 2.017 130 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 130 L C 2.493 179.480 176.870 0.195 0.000 1.073 130 L CA 1.346 56.246 54.840 0.099 0.000 0.745 130 L CB -0.585 41.532 42.059 0.097 0.000 0.894 130 L HN 0.449 nan 8.230 nan 0.000 0.432 131 W N 1.619 122.905 121.300 -0.023 0.000 2.342 131 W HA -0.241 4.419 4.660 -0.000 0.000 0.297 131 W C 2.106 178.601 176.519 -0.041 0.000 1.213 131 W CA 1.311 58.628 57.345 -0.047 0.000 1.251 131 W CB 0.086 29.496 29.460 -0.084 0.000 1.136 131 W HN 0.122 nan 8.180 nan 0.000 0.526 132 K N 0.094 120.458 120.400 -0.060 0.000 2.366 132 K HA -0.102 4.218 4.320 -0.000 0.000 0.198 132 K C 0.218 176.739 176.600 -0.132 0.000 1.044 132 K CA 0.356 56.534 56.287 -0.181 0.000 0.973 132 K CB -0.357 32.097 32.500 -0.076 0.000 0.767 132 K HN -0.006 nan 8.250 nan 0.000 0.475 133 D N 0.350 120.724 120.400 -0.044 0.000 2.455 133 D HA -0.063 4.577 4.640 -0.000 0.000 0.241 133 D C 1.112 177.404 176.300 -0.013 0.000 1.138 133 D CA 0.101 54.110 54.000 0.015 0.000 0.877 133 D CB 1.043 41.925 40.800 0.135 0.000 1.187 133 D HN 0.048 nan 8.370 nan 0.000 0.451 134 S N 1.898 117.598 115.700 0.000 0.000 2.402 134 S HA -0.078 4.392 4.470 -0.000 0.000 0.229 134 S C 2.024 176.631 174.600 0.013 0.000 1.021 134 S CA 0.743 58.936 58.200 -0.012 0.000 0.974 134 S CB -0.374 62.823 63.200 -0.004 0.000 0.800 134 S HN 0.569 nan 8.310 nan 0.000 0.484 135 G N 1.235 110.066 108.800 0.051 0.000 2.403 135 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.216 135 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.216 135 G C 1.411 176.325 174.900 0.023 0.000 1.154 135 G CA 0.779 45.895 45.100 0.028 0.000 0.784 135 G HN 0.465 nan 8.290 nan 0.000 0.538 136 V N 0.500 120.461 119.914 0.077 0.000 2.407 136 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 136 V C 2.964 179.120 176.094 0.102 0.000 1.055 136 V CA 1.666 64.031 62.300 0.110 0.000 1.049 136 V CB -0.277 31.657 31.823 0.185 0.000 0.662 136 V HN 0.271 nan 8.190 nan 0.000 0.455 137 Q N -0.221 119.580 119.800 0.001 0.000 2.119 137 Q HA -0.070 4.270 4.340 -0.000 0.000 0.201 137 Q C 2.462 178.528 176.000 0.110 0.000 0.972 137 Q CA 1.738 57.535 55.803 -0.010 0.000 0.847 137 Q CB -0.621 28.031 28.738 -0.143 0.000 0.903 137 Q HN 0.642 nan 8.270 nan 0.000 0.433 138 A N 0.268 123.125 122.820 0.062 0.000 1.908 138 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 138 A C 2.497 180.135 177.584 0.092 0.000 1.181 138 A CA 1.633 53.704 52.037 0.057 0.000 0.627 138 A CB -1.166 17.850 19.000 0.027 0.000 0.818 138 A HN 0.508 nan 8.150 nan 0.000 0.445 139 C N -1.654 117.717 119.300 0.118 0.000 2.440 139 C HA -0.038 4.422 4.460 -0.000 0.000 0.278 139 C C 2.423 177.598 174.990 0.308 0.000 1.295 139 C CA 0.976 60.096 59.018 0.170 0.000 1.738 139 C CB -1.580 26.219 27.740 0.099 0.000 1.987 139 C HN 0.653 nan 8.230 nan 0.000 0.492 140 F N 2.600 122.659 119.950 0.183 0.000 2.126 140 F HA -0.074 4.453 4.527 -0.000 0.000 0.299 140 F C 1.944 177.826 175.800 0.136 0.000 1.096 140 F CA 1.970 60.108 58.000 0.229 0.000 1.255 140 F CB -0.685 38.434 39.000 0.198 0.000 0.997 140 F HN 0.256 nan 8.300 nan 0.000 0.479 141 N N 0.734 119.396 118.700 -0.063 0.000 2.515 141 N HA -0.014 4.726 4.740 -0.000 0.000 0.191 141 N C 0.626 176.047 175.510 -0.148 0.000 1.182 141 N CA 0.480 53.417 53.050 -0.188 0.000 0.879 141 N CB -0.178 38.290 38.487 -0.031 0.000 0.984 141 N HN 0.465 nan 8.380 nan 0.000 0.453 142 R N -0.443 120.003 120.500 -0.090 0.000 2.629 142 R HA 0.117 4.457 4.340 -0.000 0.000 0.408 142 R C 1.450 177.647 176.300 -0.173 0.000 1.057 142 R CA -0.008 56.059 56.100 -0.055 0.000 1.119 142 R CB 0.365 30.705 30.300 0.067 0.000 1.403 142 R HN 0.110 nan 8.270 nan 0.000 0.576 143 S N 1.378 116.824 115.700 -0.422 0.000 2.420 143 S HA -0.271 4.199 4.470 -0.000 0.000 0.237 143 S C 1.891 176.018 174.600 -0.789 0.000 1.023 143 S CA 1.216 58.825 58.200 -0.986 0.000 0.991 143 S CB -0.264 62.525 63.200 -0.685 0.000 0.792 143 S HN 0.476 nan 8.310 nan 0.000 0.488 144 R N 1.468 121.717 120.500 -0.419 0.000 2.241 144 R HA 0.037 4.377 4.340 -0.000 0.000 0.224 144 R C 1.556 177.730 176.300 -0.209 0.000 1.101 144 R CA 1.485 57.416 56.100 -0.282 0.000 0.995 144 R CB -0.648 29.528 30.300 -0.207 0.000 0.870 144 R HN 0.516 nan 8.270 nan 0.000 0.463 145 E N 0.074 120.162 120.200 -0.187 0.000 2.502 145 E HA -0.005 4.345 4.350 -0.000 0.000 0.194 145 E C -0.400 176.280 176.600 0.134 0.000 1.062 145 E CA 0.453 56.856 56.400 0.005 0.000 0.867 145 E CB 0.129 29.891 29.700 0.104 0.000 0.888 145 E HN 0.530 nan 8.360 nan 0.000 0.510 146 Y N -2.607 117.687 120.300 -0.009 0.000 3.141 146 Y HA 0.454 5.004 4.550 -0.000 0.000 0.290 146 Y C -0.968 174.939 175.900 0.011 0.000 1.817 146 Y CA -1.466 56.639 58.100 0.008 0.000 1.067 146 Y CB 0.602 39.075 38.460 0.021 0.000 1.645 146 Y HN -0.400 nan 8.280 nan 0.000 0.470 147 Q N 1.609 121.558 119.800 0.248 0.000 2.348 147 Q HA 0.569 4.909 4.340 -0.000 0.000 0.265 147 Q C -1.849 174.265 176.000 0.189 0.000 0.998 147 Q CA -0.497 55.379 55.803 0.121 0.000 0.831 147 Q CB 2.393 31.202 28.738 0.118 0.000 1.251 147 Q HN 0.717 nan 8.270 nan 0.000 0.456 148 L N 2.889 124.153 121.223 0.068 0.000 2.436 148 L HA 0.448 4.788 4.340 -0.000 0.000 0.268 148 L C -0.913 176.014 176.870 0.095 0.000 0.974 148 L CA -0.439 54.482 54.840 0.134 0.000 0.826 148 L CB 1.846 43.986 42.059 0.136 0.000 1.291 148 L HN 0.384 nan 8.230 nan 0.000 0.406 149 N N 2.693 121.468 118.700 0.125 0.000 2.412 149 N HA -0.006 4.734 4.740 -0.000 0.000 0.254 149 N C 0.314 175.887 175.510 0.105 0.000 1.232 149 N CA 0.085 53.199 53.050 0.107 0.000 0.880 149 N CB 0.667 39.232 38.487 0.129 0.000 1.076 149 N HN 0.592 nan 8.380 nan 0.000 0.458 150 D N 0.327 120.768 120.400 0.069 0.000 2.264 150 D HA -0.064 4.576 4.640 -0.000 0.000 0.208 150 D C 0.563 176.901 176.300 0.062 0.000 0.966 150 D CA 1.125 55.161 54.000 0.059 0.000 0.864 150 D CB 0.138 40.954 40.800 0.027 0.000 0.933 150 D HN 0.368 nan 8.370 nan 0.000 0.499 151 S N 0.230 115.953 115.700 0.039 0.000 2.631 151 S HA 0.190 4.660 4.470 -0.000 0.000 0.217 151 S C 1.835 176.461 174.600 0.043 0.000 0.958 151 S CA 0.173 58.350 58.200 -0.038 0.000 0.920 151 S CB 0.519 63.627 63.200 -0.153 0.000 0.776 151 S HN 0.270 nan 8.310 nan 0.000 0.517 152 A N 2.407 125.300 122.820 0.121 0.000 1.859 152 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 152 A C 2.395 179.915 177.584 -0.108 0.000 1.198 152 A CA 1.896 53.982 52.037 0.081 0.000 0.629 152 A CB -1.301 17.809 19.000 0.184 0.000 0.830 152 A HN 0.566 nan 8.150 nan 0.000 0.446 153 A N -1.841 120.970 122.820 -0.015 0.000 1.902 153 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 153 A C 2.134 179.661 177.584 -0.094 0.000 1.181 153 A CA 1.774 53.750 52.037 -0.101 0.000 0.623 153 A CB -0.898 18.239 19.000 0.228 0.000 0.818 153 A HN 0.820 nan 8.150 nan 0.000 0.443 154 Y N -0.629 119.574 120.300 -0.161 0.000 2.114 154 Y HA -0.330 4.220 4.550 -0.000 0.000 0.282 154 Y C 2.150 177.898 175.900 -0.253 0.000 1.165 154 Y CA 2.347 60.303 58.100 -0.239 0.000 1.148 154 Y CB -0.475 37.745 38.460 -0.400 0.000 0.972 154 Y HN 0.383 nan 8.280 nan 0.000 0.504 155 Y N -0.456 119.783 120.300 -0.101 0.000 2.206 155 Y HA -0.121 4.428 4.550 -0.000 0.000 0.292 155 Y C 2.416 178.099 175.900 -0.361 0.000 1.123 155 Y CA 1.256 59.227 58.100 -0.215 0.000 1.142 155 Y CB -0.889 37.536 38.460 -0.060 0.000 1.006 155 Y HN 0.093 nan 8.280 nan 0.000 0.518 156 L N -0.079 120.920 121.223 -0.372 0.000 2.083 156 L HA -0.255 4.085 4.340 -0.000 0.000 0.209 156 L C 1.858 178.391 176.870 -0.562 0.000 1.083 156 L CA 1.295 55.672 54.840 -0.772 0.000 0.752 156 L CB -0.519 40.461 42.059 -1.799 0.000 0.899 156 L HN 0.249 nan 8.230 nan 0.000 0.433 157 N N -0.218 118.297 118.700 -0.309 0.000 2.453 157 N HA -0.126 4.614 4.740 -0.000 0.000 0.183 157 N C 0.444 175.894 175.510 -0.100 0.000 1.041 157 N CA 1.027 54.067 53.050 -0.016 0.000 0.900 157 N CB -0.097 38.415 38.487 0.042 0.000 0.961 157 N HN 0.310 nan 8.380 nan 0.000 0.443 158 D N -0.255 120.022 120.400 -0.205 0.000 2.559 158 D HA 0.101 4.741 4.640 -0.000 0.000 0.234 158 D C 1.411 177.612 176.300 -0.165 0.000 1.226 158 D CA -0.281 53.602 54.000 -0.195 0.000 0.830 158 D CB 0.222 40.839 40.800 -0.305 0.000 1.028 158 D HN -0.043 nan 8.370 nan 0.000 0.492 159 L N 0.649 121.781 121.223 -0.151 0.000 2.013 159 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 159 L C 1.170 177.959 176.870 -0.135 0.000 1.073 159 L CA 2.027 56.776 54.840 -0.152 0.000 0.753 159 L CB -0.288 41.694 42.059 -0.130 0.000 0.890 159 L HN -0.012 nan 8.230 nan 0.000 0.432 160 D N -1.247 119.097 120.400 -0.093 0.000 2.133 160 D HA -0.241 4.399 4.640 -0.000 0.000 0.195 160 D C 2.298 178.551 176.300 -0.079 0.000 0.997 160 D CA 1.596 55.553 54.000 -0.072 0.000 0.840 160 D CB -0.134 40.640 40.800 -0.044 0.000 0.947 160 D HN 0.320 nan 8.370 nan 0.000 0.452 161 R N 0.614 121.057 120.500 -0.094 0.000 2.057 161 R HA -0.039 4.301 4.340 -0.000 0.000 0.229 161 R C 2.395 178.581 176.300 -0.190 0.000 1.136 161 R CA 1.174 57.227 56.100 -0.078 0.000 0.952 161 R CB -0.291 29.978 30.300 -0.051 0.000 0.848 161 R HN 0.358 nan 8.270 nan 0.000 0.430 162 I N -1.814 118.524 120.570 -0.387 0.000 2.830 162 I HA 0.073 4.243 4.170 -0.000 0.000 0.263 162 I C 1.767 177.561 176.117 -0.538 0.000 1.230 162 I CA 1.409 62.131 61.300 -0.963 0.000 1.480 162 I CB -0.151 37.404 38.000 -0.743 0.000 1.095 162 I HN 0.091 nan 8.210 nan 0.000 0.455 163 A N 0.390 123.059 122.820 -0.251 0.000 2.218 163 A HA 0.136 4.456 4.320 -0.000 0.000 0.209 163 A C 1.200 178.762 177.584 -0.036 0.000 1.168 163 A CA -0.093 51.855 52.037 -0.148 0.000 0.804 163 A CB -0.372 18.538 19.000 -0.151 0.000 0.834 163 A HN 0.593 nan 8.150 nan 0.000 0.482 164 Q N 1.181 120.979 119.800 -0.003 0.000 2.386 164 Q HA 0.156 4.496 4.340 -0.000 0.000 0.282 164 Q C -2.237 173.842 176.000 0.132 0.000 1.050 164 Q CA -1.386 54.456 55.803 0.064 0.000 0.918 164 Q CB 0.247 29.038 28.738 0.089 0.000 1.266 164 Q HN 0.321 nan 8.270 nan 0.000 0.423 165 P HA -0.040 nan 4.420 nan 0.000 0.275 165 P C -0.731 176.650 177.300 0.134 0.000 1.227 165 P CA -0.014 63.159 63.100 0.121 0.000 0.781 165 P CB 0.630 32.377 31.700 0.079 0.000 0.906 166 N N -0.981 117.808 118.700 0.147 0.000 2.776 166 N HA -0.228 4.512 4.740 -0.000 0.000 0.250 166 N C -0.197 175.384 175.510 0.118 0.000 1.112 166 N CA 0.605 53.718 53.050 0.107 0.000 0.733 166 N CB -2.411 36.119 38.487 0.071 0.000 1.097 166 N HN 0.618 nan 8.380 nan 0.000 0.558 167 Y N 1.678 122.011 120.300 0.054 0.000 2.511 167 Y HA 0.395 4.945 4.550 -0.000 0.000 0.332 167 Y C 0.349 176.244 175.900 -0.007 0.000 1.177 167 Y CA 0.048 58.171 58.100 0.038 0.000 1.422 167 Y CB 0.434 38.945 38.460 0.085 0.000 1.271 167 Y HN 0.152 nan 8.280 nan 0.000 0.550 168 I N 9.128 129.334 120.570 -0.605 0.000 2.439 168 I HA 0.299 4.469 4.170 -0.000 0.000 0.285 168 I C -2.359 173.292 176.117 -0.777 0.000 1.021 168 I CA -2.298 58.625 61.300 -0.630 0.000 1.091 168 I CB 1.798 39.647 38.000 -0.251 0.000 1.242 168 I HN 0.552 nan 8.210 nan 0.000 0.439 169 P HA -0.009 nan 4.420 nan 0.000 0.262 169 P C 0.032 177.237 177.300 -0.159 0.000 1.182 169 P CA 0.153 63.018 63.100 -0.392 0.000 0.761 169 P CB 0.357 31.907 31.700 -0.249 0.000 0.795 170 T N 0.116 114.663 114.554 -0.011 0.000 2.788 170 T HA 0.088 4.438 4.350 -0.000 0.000 0.280 170 T C 1.280 175.944 174.700 -0.059 0.000 0.984 170 T CA -0.499 61.598 62.100 -0.005 0.000 0.972 170 T CB 0.486 69.393 68.868 0.064 0.000 1.039 170 T HN 0.263 nan 8.240 nan 0.000 0.530 171 Q N -0.073 119.693 119.800 -0.057 0.000 2.084 171 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 171 Q C 2.252 178.166 176.000 -0.144 0.000 0.978 171 Q CA 1.734 57.474 55.803 -0.105 0.000 0.844 171 Q CB -0.640 28.069 28.738 -0.047 0.000 0.898 171 Q HN 0.851 nan 8.270 nan 0.000 0.426 172 Q N 1.241 120.996 119.800 -0.074 0.000 2.124 172 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 172 Q C 1.292 177.209 176.000 -0.139 0.000 0.977 172 Q CA 1.579 57.318 55.803 -0.107 0.000 0.850 172 Q CB -0.089 28.641 28.738 -0.014 0.000 0.901 172 Q HN 0.252 nan 8.270 nan 0.000 0.429 173 D N -0.814 119.611 120.400 0.043 0.000 2.123 173 D HA -0.140 4.500 4.640 -0.000 0.000 0.196 173 D C 1.859 178.160 176.300 0.003 0.000 0.992 173 D CA 1.454 55.579 54.000 0.208 0.000 0.833 173 D CB -0.205 40.791 40.800 0.327 0.000 0.954 173 D HN 0.184 nan 8.370 nan 0.000 0.455 174 V N 0.956 120.718 119.914 -0.254 0.000 2.295 174 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 174 V C 2.646 178.436 176.094 -0.506 0.000 1.049 174 V CA 1.092 63.021 62.300 -0.618 0.000 1.024 174 V CB -0.470 30.694 31.823 -1.097 0.000 0.648 174 V HN 0.189 nan 8.190 nan 0.000 0.447 175 L N -0.504 120.487 121.223 -0.387 0.000 2.131 175 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 175 L C 2.626 179.346 176.870 -0.250 0.000 1.092 175 L CA 1.271 55.935 54.840 -0.294 0.000 0.759 175 L CB -0.463 41.447 42.059 -0.248 0.000 0.903 175 L HN 0.227 nan 8.230 nan 0.000 0.435 176 R N -0.168 120.161 120.500 -0.284 0.000 2.299 176 R HA 0.036 4.376 4.340 -0.000 0.000 0.197 176 R C 0.859 177.153 176.300 -0.011 0.000 0.971 176 R CA 0.434 56.346 56.100 -0.313 0.000 1.030 176 R CB -0.836 28.978 30.300 -0.810 0.000 0.932 176 R HN 0.419 nan 8.270 nan 0.000 0.477 177 T N 0.048 114.650 114.554 0.079 0.000 2.932 177 T HA 0.202 4.552 4.350 -0.000 0.000 0.312 177 T C 0.262 175.029 174.700 0.111 0.000 1.071 177 T CA -0.612 61.591 62.100 0.172 0.000 1.128 177 T CB 1.214 70.173 68.868 0.151 0.000 0.984 177 T HN -0.085 nan 8.240 nan 0.000 0.549 178 R N 1.682 122.261 120.500 0.131 0.000 2.288 178 R HA 0.560 4.900 4.340 -0.000 0.000 0.326 178 R C -1.778 174.572 176.300 0.083 0.000 0.959 178 R CA -1.036 55.121 56.100 0.095 0.000 0.834 178 R CB 0.386 30.747 30.300 0.101 0.000 1.157 178 R HN 0.589 nan 8.270 nan 0.000 0.470 179 V N 7.546 127.506 119.914 0.076 0.000 2.445 179 V HA 0.388 4.508 4.120 -0.000 0.000 0.283 179 V C -2.135 173.994 176.094 0.059 0.000 1.014 179 V CA -1.744 60.595 62.300 0.064 0.000 0.852 179 V CB 1.693 33.558 31.823 0.071 0.000 1.021 179 V HN 0.778 nan 8.190 nan 0.000 0.435 180 P HA 0.134 nan 4.420 nan 0.000 0.264 180 P C -0.092 177.243 177.300 0.059 0.000 1.183 180 P CA 0.373 63.508 63.100 0.059 0.000 0.763 180 P CB 0.284 32.018 31.700 0.057 0.000 0.807 181 T N 2.342 116.937 114.554 0.068 0.000 2.744 181 T HA 0.454 4.804 4.350 -0.000 0.000 0.291 181 T C 0.000 174.751 174.700 0.085 0.000 0.957 181 T CA -0.486 61.657 62.100 0.071 0.000 1.002 181 T CB 0.138 69.050 68.868 0.073 0.000 0.919 181 T HN 0.444 nan 8.240 nan 0.000 0.468 182 T N 0.538 115.138 114.554 0.076 0.000 2.815 182 T HA 0.768 5.118 4.350 -0.000 0.000 0.289 182 T C 0.449 175.199 174.700 0.083 0.000 1.000 182 T CA -0.170 61.979 62.100 0.082 0.000 0.958 182 T CB 1.320 70.226 68.868 0.063 0.000 0.944 182 T HN 1.063 nan 8.240 nan 0.000 0.442 183 G N 2.708 111.573 108.800 0.108 0.000 2.472 183 G HA2 0.028 3.988 3.960 -0.000 0.000 0.205 183 G HA3 0.028 3.988 3.960 -0.000 0.000 0.205 183 G C -1.152 173.823 174.900 0.125 0.000 1.270 183 G CA -0.532 44.631 45.100 0.105 0.000 0.974 183 G HN 1.005 nan 8.290 nan 0.000 0.542 184 I N 0.144 120.784 120.570 0.117 0.000 2.465 184 I HA 0.556 4.726 4.170 -0.000 0.000 0.291 184 I C -0.077 176.113 176.117 0.121 0.000 1.014 184 I CA -1.100 60.289 61.300 0.149 0.000 1.093 184 I CB 2.113 40.232 38.000 0.198 0.000 1.267 184 I HN 0.402 nan 8.210 nan 0.000 0.431 185 V N 5.337 125.317 119.914 0.109 0.000 2.459 185 V HA 0.364 4.484 4.120 -0.000 0.000 0.295 185 V C -0.222 175.852 176.094 -0.034 0.000 1.029 185 V CA -0.589 61.734 62.300 0.038 0.000 0.874 185 V CB 1.788 33.628 31.823 0.027 0.000 0.985 185 V HN 0.710 nan 8.190 nan 0.000 0.438 186 E N 2.559 122.671 120.200 -0.147 0.000 2.158 186 E HA 0.589 4.939 4.350 -0.000 0.000 0.271 186 E C -1.071 175.336 176.600 -0.321 0.000 0.911 186 E CA -0.356 55.789 56.400 -0.425 0.000 0.767 186 E CB 1.565 30.996 29.700 -0.448 0.000 1.120 186 E HN 0.732 nan 8.360 nan 0.000 0.405 187 T N 3.486 117.892 114.554 -0.246 0.000 2.863 187 T HA 0.393 4.743 4.350 -0.000 0.000 0.285 187 T C -0.989 173.800 174.700 0.147 0.000 1.009 187 T CA -0.615 61.445 62.100 -0.068 0.000 0.989 187 T CB 0.985 69.877 68.868 0.040 0.000 1.004 187 T HN 0.426 nan 8.240 nan 0.000 0.455 188 H N 1.504 120.589 119.070 0.025 0.000 2.572 188 H HA 0.702 5.258 4.556 -0.000 0.000 0.359 188 H C -0.930 174.511 175.328 0.188 0.000 1.134 188 H CA -1.093 54.970 56.048 0.024 0.000 1.187 188 H CB 1.766 31.523 29.762 -0.008 0.000 1.597 188 H HN 0.657 nan 8.280 nan 0.000 0.524 189 F N -1.346 118.718 119.950 0.189 0.000 2.725 189 F HA 0.391 4.917 4.527 -0.000 0.000 0.309 189 F C -1.626 174.288 175.800 0.190 0.000 1.132 189 F CA -0.908 57.165 58.000 0.121 0.000 0.957 189 F CB 1.079 40.078 39.000 -0.002 0.000 1.286 189 F HN 0.260 nan 8.300 nan 0.000 0.440 190 T N 3.187 117.962 114.554 0.369 0.000 2.794 190 T HA 0.676 5.026 4.350 -0.000 0.000 0.280 190 T C -1.907 173.032 174.700 0.399 0.000 0.987 190 T CA -0.261 62.005 62.100 0.276 0.000 0.993 190 T CB 1.170 70.133 68.868 0.159 0.000 0.939 190 T HN 0.618 nan 8.240 nan 0.000 0.449 191 F N 2.907 122.967 119.950 0.183 0.000 2.588 191 F HA 0.396 4.922 4.527 -0.000 0.000 0.318 191 F C -0.019 175.887 175.800 0.177 0.000 1.155 191 F CA -1.696 56.382 58.000 0.129 0.000 0.967 191 F CB 1.170 40.099 39.000 -0.118 0.000 1.236 191 F HN 0.640 nan 8.300 nan 0.000 0.455 192 K N 5.152 125.393 120.400 -0.265 0.000 3.035 192 K HA -0.235 4.085 4.320 -0.000 0.000 0.262 192 K C -0.261 176.242 176.600 -0.161 0.000 1.024 192 K CA 1.183 57.268 56.287 -0.336 0.000 0.748 192 K CB -1.089 31.058 32.500 -0.589 0.000 1.247 192 K HN 0.876 nan 8.250 nan 0.000 0.482 193 D N -2.054 118.287 120.400 -0.099 0.000 3.046 193 D HA -0.215 4.425 4.640 -0.000 0.000 0.210 193 D C -0.039 176.114 176.300 -0.246 0.000 1.124 193 D CA 1.481 55.393 54.000 -0.148 0.000 0.986 193 D CB -0.927 39.802 40.800 -0.118 0.000 1.118 193 D HN 0.403 nan 8.370 nan 0.000 0.416 194 L N 0.887 122.002 121.223 -0.180 0.000 2.322 194 L HA 0.322 4.662 4.340 -0.000 0.000 0.279 194 L C 0.666 177.373 176.870 -0.273 0.000 1.036 194 L CA -0.628 54.054 54.840 -0.263 0.000 0.807 194 L CB 1.332 43.221 42.059 -0.284 0.000 1.226 194 L HN -0.062 nan 8.230 nan 0.000 0.433 195 H N 3.296 122.259 119.070 -0.179 0.000 2.741 195 H HA 0.264 4.820 4.556 0.000 0.000 0.282 195 H C -0.752 174.378 175.328 -0.329 0.000 1.122 195 H CA -0.362 55.583 56.048 -0.172 0.000 1.293 195 H CB 0.420 30.082 29.762 -0.166 0.000 1.415 195 H HN 0.246 nan 8.280 nan 0.000 0.472 196 F N 2.292 122.006 119.950 -0.393 0.000 2.410 196 F HA 0.227 4.754 4.527 -0.000 0.000 0.348 196 F C 1.008 176.526 175.800 -0.470 0.000 1.106 196 F CA -0.230 57.440 58.000 -0.549 0.000 1.163 196 F CB 0.983 39.253 39.000 -1.217 0.000 1.129 196 F HN 0.144 nan 8.300 nan 0.000 0.516 197 K N 5.047 125.390 120.400 -0.094 0.000 2.473 197 K HA 0.346 4.666 4.320 -0.000 0.000 0.246 197 K C -0.751 175.897 176.600 0.081 0.000 1.011 197 K CA -0.442 55.822 56.287 -0.038 0.000 0.984 197 K CB 1.662 34.190 32.500 0.047 0.000 1.250 197 K HN 0.650 nan 8.250 nan 0.000 0.454 198 M N 3.752 123.354 119.600 0.004 0.000 2.209 198 M HA 0.416 4.896 4.480 -0.000 0.000 0.355 198 M C -1.509 174.701 176.300 -0.151 0.000 1.171 198 M CA -0.437 54.923 55.300 0.099 0.000 1.069 198 M CB 0.504 33.245 32.600 0.235 0.000 1.622 198 M HN 0.321 nan 8.290 nan 0.000 0.459 199 F N 3.330 123.345 119.950 0.108 0.000 2.520 199 F HA 0.515 5.041 4.527 -0.000 0.000 0.322 199 F C -0.274 175.541 175.800 0.024 0.000 1.103 199 F CA -0.836 57.209 58.000 0.074 0.000 0.926 199 F CB 1.556 40.605 39.000 0.081 0.000 1.154 199 F HN 0.528 nan 8.300 nan 0.000 0.453 200 D N 1.601 122.098 120.400 0.162 0.000 2.819 200 D HA 0.595 5.235 4.640 -0.000 0.000 0.232 200 D C -1.122 175.211 176.300 0.055 0.000 1.160 200 D CA -0.543 53.492 54.000 0.058 0.000 0.858 200 D CB 2.227 43.043 40.800 0.026 0.000 1.610 200 D HN 0.433 nan 8.370 nan 0.000 0.481 201 V N -1.897 118.005 119.914 -0.020 0.000 3.164 201 V HA 0.929 5.049 4.120 -0.000 0.000 0.313 201 V C 0.528 176.679 176.094 0.094 0.000 1.188 201 V CA -0.775 61.548 62.300 0.039 0.000 1.058 201 V CB 1.202 33.005 31.823 -0.033 0.000 1.110 201 V HN 0.737 nan 8.190 nan 0.000 0.453 202 G N -0.550 108.376 108.800 0.211 0.000 2.444 202 G HA2 0.498 4.458 3.960 -0.000 0.000 0.268 202 G HA3 0.498 4.458 3.960 -0.000 0.000 0.268 202 G C 0.674 175.808 174.900 0.391 0.000 1.203 202 G CA -0.041 45.197 45.100 0.229 0.000 0.835 202 G HN 1.499 nan 8.290 nan 0.000 0.543 203 G N 0.010 108.987 108.800 0.296 0.000 2.921 203 G HA2 0.166 4.126 3.960 -0.000 0.000 0.213 203 G HA3 0.166 4.126 3.960 -0.000 0.000 0.213 203 G C 0.712 175.748 174.900 0.227 0.000 1.143 203 G CA -0.115 45.209 45.100 0.372 0.000 0.764 203 G HN 0.539 nan 8.290 nan 0.000 0.542 204 Q N 0.128 120.020 119.800 0.153 0.000 2.432 204 Q HA 0.307 4.647 4.340 -0.000 0.000 0.264 204 Q C 1.572 177.596 176.000 0.041 0.000 1.035 204 Q CA 0.093 55.950 55.803 0.089 0.000 0.908 204 Q CB 0.684 29.467 28.738 0.075 0.000 1.280 204 Q HN 0.187 nan 8.270 nan 0.000 0.455 205 R N 0.324 120.831 120.500 0.012 0.000 2.103 205 R HA -0.195 4.145 4.340 -0.000 0.000 0.242 205 R C 1.908 178.180 176.300 -0.046 0.000 1.142 205 R CA 1.713 57.791 56.100 -0.036 0.000 0.960 205 R CB -0.383 29.906 30.300 -0.018 0.000 0.858 205 R HN 0.811 nan 8.270 nan 0.000 0.439 206 S N 0.358 116.054 115.700 -0.006 0.000 2.507 206 S HA -0.046 4.424 4.470 -0.000 0.000 0.235 206 S C 1.370 175.976 174.600 0.011 0.000 0.988 206 S CA 0.765 58.965 58.200 0.000 0.000 0.944 206 S CB 0.134 63.346 63.200 0.019 0.000 0.762 206 S HN 0.227 nan 8.310 nan 0.000 0.526 207 E N 1.214 121.430 120.200 0.026 0.000 2.431 207 E HA 0.188 4.538 4.350 -0.000 0.000 0.200 207 E C 1.874 178.496 176.600 0.037 0.000 0.995 207 E CA 0.017 56.469 56.400 0.087 0.000 0.915 207 E CB -0.114 29.692 29.700 0.176 0.000 0.930 207 E HN 0.593 nan 8.360 nan 0.000 0.496 208 R N 1.410 121.783 120.500 -0.212 0.000 2.193 208 R HA -0.112 4.228 4.340 -0.000 0.000 0.229 208 R C 2.237 178.286 176.300 -0.418 0.000 1.110 208 R CA 1.305 56.974 56.100 -0.718 0.000 0.988 208 R CB -0.287 29.509 30.300 -0.841 0.000 0.871 208 R HN 0.144 nan 8.270 nan 0.000 0.458 209 K N 1.028 121.319 120.400 -0.182 0.000 2.280 209 K HA -0.127 4.193 4.320 -0.000 0.000 0.202 209 K C 1.232 177.785 176.600 -0.078 0.000 1.047 209 K CA 1.333 57.544 56.287 -0.127 0.000 0.942 209 K CB 0.037 32.497 32.500 -0.066 0.000 0.739 209 K HN 0.087 nan 8.250 nan 0.000 0.457 210 K N -0.403 120.042 120.400 0.075 0.000 2.361 210 K HA -0.006 4.314 4.320 -0.000 0.000 0.196 210 K C 1.341 178.097 176.600 0.260 0.000 1.039 210 K CA 0.410 56.844 56.287 0.244 0.000 1.001 210 K CB -0.005 32.691 32.500 0.327 0.000 0.795 210 K HN 0.148 nan 8.250 nan 0.000 0.495 211 W N 1.911 123.166 121.300 -0.075 0.000 2.321 211 W HA -0.184 4.476 4.660 0.000 0.000 0.306 211 W C 1.752 178.014 176.519 -0.428 0.000 1.217 211 W CA 0.744 58.047 57.345 -0.071 0.000 1.257 211 W CB -0.864 28.628 29.460 0.053 0.000 1.145 211 W HN 0.117 nan 8.180 nan 0.000 0.509 212 I N -2.373 117.834 120.570 -0.606 0.000 2.657 212 I HA -0.247 3.922 4.170 -0.000 0.000 0.261 212 I C 1.969 177.737 176.117 -0.581 0.000 1.212 212 I CA 1.483 62.104 61.300 -1.130 0.000 1.453 212 I CB -1.591 35.877 38.000 -0.888 0.000 1.092 212 I HN 0.050 nan 8.210 nan 0.000 0.452 213 H N 0.149 119.117 119.070 -0.171 0.000 2.521 213 H HA 0.106 4.662 4.556 -0.000 0.000 0.286 213 H C 1.557 176.870 175.328 -0.024 0.000 1.034 213 H CA 1.238 57.245 56.048 -0.069 0.000 1.278 213 H CB -0.059 29.695 29.762 -0.013 0.000 1.386 213 H HN 0.467 nan 8.280 nan 0.000 0.567 214 C N 0.439 119.812 119.300 0.122 0.000 2.906 214 C HA 0.127 4.587 4.460 -0.000 0.000 0.274 214 C C 1.886 177.067 174.990 0.318 0.000 1.257 214 C CA -0.575 58.498 59.018 0.091 0.000 1.695 214 C CB -1.350 26.430 27.740 0.067 0.000 1.958 214 C HN 0.273 nan 8.230 nan 0.000 0.619 215 F N 1.942 121.956 119.950 0.107 0.000 2.604 215 F HA 0.070 4.598 4.527 0.000 0.000 0.298 215 F C 1.352 177.410 175.800 0.430 0.000 1.131 215 F CA 0.576 58.748 58.000 0.287 0.000 1.457 215 F CB -0.593 38.413 39.000 0.011 0.000 1.095 215 F HN 0.250 nan 8.300 nan 0.000 0.574 216 E N -0.096 120.345 120.200 0.401 0.000 2.338 216 E HA 0.385 4.735 4.350 -0.000 0.000 0.272 216 E C 1.028 177.771 176.600 0.238 0.000 1.029 216 E CA 0.451 57.074 56.400 0.371 0.000 0.872 216 E CB 0.505 30.330 29.700 0.209 0.000 1.015 216 E HN 0.295 nan 8.360 nan 0.000 0.417 217 G N 3.389 112.316 108.800 0.212 0.000 2.390 217 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.299 217 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.299 217 G C -0.093 174.848 174.900 0.069 0.000 1.002 217 G CA 0.403 45.557 45.100 0.089 0.000 0.979 217 G HN 0.416 nan 8.290 nan 0.000 0.513 218 V N 0.477 120.459 119.914 0.112 0.000 2.455 218 V HA 0.265 4.385 4.120 -0.000 0.000 0.273 218 V C 1.710 177.817 176.094 0.022 0.000 1.045 218 V CA 0.624 62.972 62.300 0.080 0.000 0.976 218 V CB 1.114 33.014 31.823 0.127 0.000 0.993 218 V HN 0.473 nan 8.190 nan 0.000 0.475 219 T N 3.315 117.870 114.554 0.001 0.000 2.851 219 T HA 0.240 4.590 4.350 -0.000 0.000 0.262 219 T C 0.601 175.281 174.700 -0.033 0.000 1.043 219 T CA 1.237 63.318 62.100 -0.031 0.000 1.140 219 T CB 0.187 69.020 68.868 -0.058 0.000 0.872 219 T HN 0.870 nan 8.240 nan 0.000 0.446 220 A N 0.154 122.962 122.820 -0.021 0.000 2.574 220 A HA 0.715 5.035 4.320 -0.000 0.000 0.297 220 A C -1.548 176.002 177.584 -0.057 0.000 1.062 220 A CA -0.771 51.245 52.037 -0.035 0.000 0.686 220 A CB 1.140 20.129 19.000 -0.017 0.000 1.285 220 A HN 0.289 nan 8.150 nan 0.000 0.403 221 I N 1.773 122.281 120.570 -0.104 0.000 2.404 221 I HA 0.408 4.578 4.170 -0.000 0.000 0.293 221 I C -0.758 175.318 176.117 -0.069 0.000 0.992 221 I CA -0.441 60.779 61.300 -0.134 0.000 1.149 221 I CB 1.685 39.527 38.000 -0.263 0.000 1.315 221 I HN 0.494 nan 8.210 nan 0.000 0.446 222 I N 6.509 127.017 120.570 -0.104 0.000 2.371 222 I HA 0.209 4.379 4.170 -0.000 0.000 0.282 222 I C -0.758 175.281 176.117 -0.131 0.000 1.031 222 I CA -0.444 60.722 61.300 -0.225 0.000 1.180 222 I CB 0.891 38.642 38.000 -0.415 0.000 1.336 222 I HN 0.395 nan 8.210 nan 0.000 0.467 223 F N 6.995 126.870 119.950 -0.125 0.000 2.404 223 F HA 0.370 4.897 4.527 -0.000 0.000 0.358 223 F C 0.169 175.944 175.800 -0.042 0.000 1.120 223 F CA -0.452 57.538 58.000 -0.015 0.000 1.144 223 F CB 0.447 39.563 39.000 0.194 0.000 1.133 223 F HN 0.361 nan 8.300 nan 0.000 0.495 224 C N 5.999 125.111 119.300 -0.313 0.000 2.330 224 C HA 0.709 5.169 4.460 -0.000 0.000 0.344 224 C C -0.182 174.718 174.990 -0.151 0.000 1.273 224 C CA -0.932 58.012 59.018 -0.124 0.000 1.879 224 C CB 0.438 28.129 27.740 -0.081 0.000 2.376 224 C HN 0.576 nan 8.230 nan 0.000 0.534 225 V N 2.961 122.837 119.914 -0.063 0.000 2.588 225 V HA 0.628 4.748 4.120 -0.000 0.000 0.304 225 V C 0.268 176.324 176.094 -0.063 0.000 1.042 225 V CA -0.393 61.861 62.300 -0.077 0.000 0.877 225 V CB 1.746 33.352 31.823 -0.361 0.000 0.996 225 V HN 1.021 nan 8.190 nan 0.000 0.425 226 A N 4.881 127.706 122.820 0.008 0.000 2.415 226 A HA 0.517 4.837 4.320 -0.000 0.000 0.309 226 A C 1.036 178.651 177.584 0.053 0.000 1.356 226 A CA -0.252 51.804 52.037 0.032 0.000 0.998 226 A CB -0.036 18.997 19.000 0.054 0.000 1.145 226 A HN 0.934 nan 8.150 nan 0.000 0.545 227 L N 2.365 123.595 121.223 0.012 0.000 2.079 227 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 227 L C 2.519 179.573 176.870 0.306 0.000 1.081 227 L CA 1.907 56.735 54.840 -0.021 0.000 0.752 227 L CB -0.255 41.634 42.059 -0.284 0.000 0.896 227 L HN 0.844 nan 8.230 nan 0.000 0.433 228 S N -2.167 113.721 115.700 0.314 0.000 2.660 228 S HA -0.075 4.395 4.470 -0.000 0.000 0.223 228 S C 1.059 175.686 174.600 0.046 0.000 0.963 228 S CA 0.422 58.790 58.200 0.280 0.000 0.932 228 S CB -0.234 63.074 63.200 0.181 0.000 0.775 228 S HN 0.321 nan 8.310 nan 0.000 0.531 229 D N 1.288 121.748 120.400 0.100 0.000 2.347 229 D HA 0.056 4.696 4.640 -0.000 0.000 0.213 229 D C 1.411 177.720 176.300 0.014 0.000 0.985 229 D CA 0.243 54.261 54.000 0.031 0.000 0.879 229 D CB -0.338 40.512 40.800 0.083 0.000 0.919 229 D HN 0.743 nan 8.370 nan 0.000 0.526 230 Y N 0.825 121.177 120.300 0.087 0.000 2.298 230 Y HA -0.165 4.385 4.550 -0.000 0.000 0.287 230 Y C 0.936 176.811 175.900 -0.042 0.000 1.164 230 Y CA 1.358 59.475 58.100 0.029 0.000 1.229 230 Y CB -0.645 37.892 38.460 0.128 0.000 0.977 230 Y HN -0.075 nan 8.280 nan 0.000 0.538 231 D N -0.161 120.000 120.400 -0.398 0.000 2.462 231 D HA 0.177 4.817 4.640 -0.000 0.000 0.221 231 D C -0.127 176.056 176.300 -0.195 0.000 1.173 231 D CA -0.099 53.746 54.000 -0.258 0.000 0.831 231 D CB -0.577 40.006 40.800 -0.362 0.000 1.001 231 D HN 0.432 nan 8.370 nan 0.000 0.499 232 L N 0.233 121.359 121.223 -0.161 0.000 2.313 232 L HA 0.647 4.987 4.340 -0.000 0.000 0.268 232 L C 0.148 176.973 176.870 -0.076 0.000 1.010 232 L CA -1.548 53.222 54.840 -0.115 0.000 0.814 232 L CB 2.110 44.107 42.059 -0.102 0.000 1.304 232 L HN -0.104 nan 8.230 nan 0.000 0.441 233 V N -0.890 118.993 119.914 -0.052 0.000 2.815 233 V HA 0.504 4.624 4.120 -0.000 0.000 0.314 233 V C -0.129 175.963 176.094 -0.003 0.000 1.064 233 V CA -1.073 61.211 62.300 -0.027 0.000 0.952 233 V CB 1.769 33.581 31.823 -0.018 0.000 1.020 233 V HN 0.532 nan 8.190 nan 0.000 0.439 234 L N 2.658 123.889 121.223 0.013 0.000 2.490 234 L HA 0.266 4.606 4.340 -0.000 0.000 0.274 234 L C 1.865 178.753 176.870 0.030 0.000 1.201 234 L CA 0.502 55.359 54.840 0.029 0.000 0.869 234 L CB 0.956 43.038 42.059 0.038 0.000 1.123 234 L HN 0.997 nan 8.230 nan 0.000 0.484 235 A N 2.591 125.434 122.820 0.037 0.000 2.015 235 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 235 A C 1.721 179.329 177.584 0.040 0.000 1.163 235 A CA 1.233 53.295 52.037 0.042 0.000 0.646 235 A CB -0.277 18.752 19.000 0.048 0.000 0.806 235 A HN 0.880 nan 8.150 nan 0.000 0.448 236 E N -0.421 119.802 120.200 0.038 0.000 2.479 236 E HA 0.135 4.485 4.350 -0.000 0.000 0.193 236 E C -0.346 176.271 176.600 0.029 0.000 1.049 236 E CA 0.462 56.882 56.400 0.034 0.000 0.870 236 E CB 0.405 30.124 29.700 0.033 0.000 0.944 236 E HN 0.378 nan 8.360 nan 0.000 0.492 237 D N 0.351 120.768 120.400 0.029 0.000 2.362 237 D HA -0.039 4.601 4.640 -0.000 0.000 0.232 237 D C 0.124 176.439 176.300 0.024 0.000 1.329 237 D CA -0.128 53.888 54.000 0.026 0.000 0.944 237 D CB 0.356 41.172 40.800 0.027 0.000 1.471 237 D HN 0.141 nan 8.370 nan 0.000 0.533 238 E N 1.368 121.582 120.200 0.023 0.000 2.463 238 E HA -0.148 4.202 4.350 -0.000 0.000 0.201 238 E C 0.422 177.031 176.600 0.015 0.000 1.045 238 E CA 0.876 57.287 56.400 0.019 0.000 0.872 238 E CB 0.263 29.977 29.700 0.023 0.000 0.797 238 E HN 0.210 nan 8.360 nan 0.000 0.538 239 E N 0.125 120.336 120.200 0.018 0.000 2.479 239 E HA 0.092 4.442 4.350 -0.000 0.000 0.193 239 E C -0.053 176.561 176.600 0.022 0.000 1.049 239 E CA 0.062 56.473 56.400 0.019 0.000 0.870 239 E CB 0.320 30.033 29.700 0.022 0.000 0.944 239 E HN 0.293 nan 8.360 nan 0.000 0.492 240 M N 1.793 121.406 119.600 0.021 0.000 2.227 240 M HA 0.215 4.695 4.480 -0.000 0.000 0.335 240 M C -0.535 175.765 176.300 0.000 0.000 1.053 240 M CA -0.670 54.647 55.300 0.029 0.000 0.973 240 M CB 1.126 33.753 32.600 0.045 0.000 1.623 240 M HN -0.275 nan 8.290 nan 0.000 0.434 241 N N 3.939 122.612 118.700 -0.044 0.000 2.483 241 N HA 0.073 4.813 4.740 -0.000 0.000 0.264 241 N C 0.425 175.898 175.510 -0.061 0.000 1.197 241 N CA 0.368 53.330 53.050 -0.148 0.000 0.927 241 N CB 0.842 39.040 38.487 -0.482 0.000 1.065 241 N HN 0.816 nan 8.380 nan 0.000 0.461 242 R N 2.484 122.965 120.500 -0.030 0.000 2.105 242 R HA -0.191 4.149 4.340 -0.000 0.000 0.239 242 R C 1.740 178.102 176.300 0.104 0.000 1.135 242 R CA 1.498 57.623 56.100 0.042 0.000 0.967 242 R CB -0.181 30.140 30.300 0.035 0.000 0.861 242 R HN 0.588 nan 8.270 nan 0.000 0.442 243 M N -0.125 119.521 119.600 0.077 0.000 2.132 243 M HA -0.112 4.368 4.480 -0.000 0.000 0.263 243 M C 1.582 178.037 176.300 0.258 0.000 1.065 243 M CA 1.789 57.209 55.300 0.200 0.000 1.122 243 M CB -0.262 32.437 32.600 0.165 0.000 1.365 243 M HN 0.186 nan 8.290 nan 0.000 0.411 244 H N -1.525 117.573 119.070 0.047 0.000 2.421 244 H HA -0.147 4.409 4.556 -0.000 0.000 0.298 244 H C 1.881 177.252 175.328 0.072 0.000 1.087 244 H CA 1.194 57.256 56.048 0.023 0.000 1.330 244 H CB 0.103 29.863 29.762 -0.004 0.000 1.388 244 H HN 0.451 nan 8.280 nan 0.000 0.526 245 E N 0.838 121.173 120.200 0.225 0.000 2.051 245 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 245 E C 2.329 179.089 176.600 0.266 0.000 0.991 245 E CA 1.398 57.914 56.400 0.194 0.000 0.799 245 E CB -0.003 29.790 29.700 0.154 0.000 0.748 245 E HN 0.161 nan 8.360 nan 0.000 0.449 246 S N -0.123 115.784 115.700 0.344 0.000 2.370 246 S HA -0.175 4.295 4.470 -0.000 0.000 0.226 246 S C 1.937 176.878 174.600 0.569 0.000 1.033 246 S CA 1.521 60.047 58.200 0.545 0.000 1.011 246 S CB -0.278 63.300 63.200 0.629 0.000 0.852 246 S HN 0.310 nan 8.310 nan 0.000 0.457 247 M N 1.081 120.839 119.600 0.264 0.000 2.086 247 M HA -0.141 4.339 4.480 -0.000 0.000 0.261 247 M C 2.136 178.478 176.300 0.069 0.000 1.067 247 M CA 1.452 56.698 55.300 -0.089 0.000 1.116 247 M CB -0.426 32.008 32.600 -0.277 0.000 1.348 247 M HN 0.181 nan 8.290 nan 0.000 0.407 248 K N 0.365 120.830 120.400 0.108 0.000 2.097 248 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 248 K C 1.883 178.571 176.600 0.145 0.000 1.049 248 K CA 1.160 57.502 56.287 0.092 0.000 0.933 248 K CB -0.314 32.236 32.500 0.082 0.000 0.717 248 K HN 0.343 nan 8.250 nan 0.000 0.442 249 L N -0.191 121.195 121.223 0.271 0.000 2.056 249 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 249 L C 2.404 179.468 176.870 0.324 0.000 1.078 249 L CA 0.938 56.012 54.840 0.389 0.000 0.749 249 L CB -0.382 42.069 42.059 0.654 0.000 0.901 249 L HN 0.087 nan 8.230 nan 0.000 0.433 250 F N 1.315 121.248 119.950 -0.029 0.000 2.134 250 F HA -0.259 4.268 4.527 -0.000 0.000 0.299 250 F C 2.308 177.989 175.800 -0.198 0.000 1.097 250 F CA 1.824 59.494 58.000 -0.550 0.000 1.264 250 F CB -0.338 38.361 39.000 -0.503 0.000 1.001 250 F HN 0.141 nan 8.300 nan 0.000 0.479 251 D N -0.533 119.797 120.400 -0.117 0.000 2.116 251 D HA -0.223 4.417 4.640 -0.000 0.000 0.193 251 D C 2.427 178.642 176.300 -0.141 0.000 0.998 251 D CA 1.715 55.622 54.000 -0.154 0.000 0.836 251 D CB -0.517 40.255 40.800 -0.048 0.000 0.951 251 D HN 0.335 nan 8.370 nan 0.000 0.449 252 S N -0.911 114.771 115.700 -0.031 0.000 2.356 252 S HA -0.104 4.366 4.470 -0.000 0.000 0.223 252 S C 2.114 176.755 174.600 0.068 0.000 1.032 252 S CA 0.991 59.216 58.200 0.043 0.000 1.005 252 S CB -0.256 63.013 63.200 0.114 0.000 0.867 252 S HN 0.229 nan 8.310 nan 0.000 0.449 253 I N 1.363 121.974 120.570 0.068 0.000 2.163 253 I HA -0.124 4.046 4.170 -0.000 0.000 0.240 253 I C 2.868 178.945 176.117 -0.066 0.000 1.081 253 I CA 0.965 62.332 61.300 0.112 0.000 1.353 253 I CB -1.894 36.199 38.000 0.154 0.000 1.054 253 I HN 0.490 nan 8.210 nan 0.000 0.407 254 C N 2.053 121.090 119.300 -0.437 0.000 2.413 254 C HA -0.153 4.307 4.460 -0.000 0.000 0.277 254 C C 2.262 177.130 174.990 -0.204 0.000 1.265 254 C CA 1.096 59.823 59.018 -0.484 0.000 1.752 254 C CB -1.265 25.858 27.740 -1.030 0.000 1.998 254 C HN 0.497 nan 8.230 nan 0.000 0.489 255 N N 0.980 119.588 118.700 -0.153 0.000 2.322 255 N HA 0.032 4.772 4.740 -0.000 0.000 0.194 255 N C -0.101 175.415 175.510 0.010 0.000 1.126 255 N CA 0.117 53.129 53.050 -0.064 0.000 0.845 255 N CB -0.522 37.922 38.487 -0.072 0.000 0.976 255 N HN 0.575 nan 8.380 nan 0.000 0.475 256 N N 2.717 121.462 118.700 0.075 0.000 2.431 256 N HA -0.036 4.704 4.740 -0.000 0.000 0.265 256 N C 1.362 176.918 175.510 0.076 0.000 1.184 256 N CA 0.026 53.140 53.050 0.107 0.000 0.943 256 N CB 0.794 39.400 38.487 0.197 0.000 1.080 256 N HN 0.144 nan 8.380 nan 0.000 0.477 257 K N 4.020 124.447 120.400 0.046 0.000 2.218 257 K HA -0.190 4.130 4.320 -0.000 0.000 0.205 257 K C 1.706 178.305 176.600 -0.002 0.000 1.046 257 K CA 0.838 57.139 56.287 0.024 0.000 0.933 257 K CB -0.438 32.078 32.500 0.027 0.000 0.728 257 K HN 0.676 nan 8.250 nan 0.000 0.454 258 W N 1.188 122.350 121.300 -0.230 0.000 2.364 258 W HA -0.164 4.496 4.660 0.001 0.000 0.281 258 W C 0.112 176.378 176.519 -0.422 0.000 1.219 258 W CA 0.743 57.860 57.345 -0.380 0.000 1.220 258 W CB -0.034 29.080 29.460 -0.576 0.000 1.127 258 W HN -0.011 nan 8.180 nan 0.000 0.556 259 F N 0.693 120.581 119.950 -0.104 0.000 2.660 259 F HA 0.110 4.637 4.527 -0.000 0.000 0.302 259 F C 2.137 177.842 175.800 -0.158 0.000 1.103 259 F CA 0.681 58.563 58.000 -0.197 0.000 1.340 259 F CB -0.896 38.031 39.000 -0.122 0.000 1.048 259 F HN -0.341 nan 8.300 nan 0.000 0.551 260 T N -0.514 114.032 114.554 -0.013 0.000 2.721 260 T HA -0.223 4.126 4.350 -0.000 0.000 0.268 260 T C 1.198 175.882 174.700 -0.027 0.000 1.038 260 T CA 1.932 64.019 62.100 -0.022 0.000 1.145 260 T CB -0.147 68.691 68.868 -0.049 0.000 0.858 260 T HN 0.231 nan 8.240 nan 0.000 0.459 261 D N 0.801 121.160 120.400 -0.068 0.000 2.388 261 D HA 0.130 4.770 4.640 -0.000 0.000 0.221 261 D C -0.063 176.213 176.300 -0.040 0.000 1.133 261 D CA 0.185 54.149 54.000 -0.059 0.000 0.831 261 D CB 0.437 41.179 40.800 -0.098 0.000 0.962 261 D HN 0.282 nan 8.370 nan 0.000 0.502 262 T N 0.557 115.109 114.554 -0.003 0.000 2.795 262 T HA 0.238 4.588 4.350 -0.000 0.000 0.282 262 T C 0.398 175.106 174.700 0.014 0.000 0.980 262 T CA -0.386 61.716 62.100 0.004 0.000 1.012 262 T CB 1.858 70.755 68.868 0.049 0.000 0.936 262 T HN -0.209 nan 8.240 nan 0.000 0.457 263 S N 3.468 119.178 115.700 0.016 0.000 2.533 263 S HA 0.205 4.675 4.470 -0.000 0.000 0.282 263 S C 0.238 174.888 174.600 0.083 0.000 1.304 263 S CA -0.525 57.726 58.200 0.084 0.000 1.063 263 S CB -0.013 63.191 63.200 0.007 0.000 0.881 263 S HN 0.425 nan 8.310 nan 0.000 0.493 264 I N 4.697 125.374 120.570 0.178 0.000 2.328 264 I HA 0.334 4.504 4.170 -0.000 0.000 0.287 264 I C -0.423 175.857 176.117 0.271 0.000 1.012 264 I CA -0.544 60.846 61.300 0.149 0.000 1.195 264 I CB 0.532 38.596 38.000 0.106 0.000 1.350 264 I HN 0.408 nan 8.210 nan 0.000 0.464 265 I N 7.240 127.926 120.570 0.193 0.000 2.377 265 I HA 0.321 4.491 4.170 -0.000 0.000 0.293 265 I C -0.249 175.967 176.117 0.165 0.000 0.987 265 I CA -0.572 60.855 61.300 0.211 0.000 1.185 265 I CB 1.610 39.652 38.000 0.070 0.000 1.341 265 I HN 0.294 nan 8.210 nan 0.000 0.455 266 L N 7.160 128.505 121.223 0.204 0.000 2.298 266 L HA 0.566 4.906 4.340 -0.000 0.000 0.284 266 L C -1.456 175.563 176.870 0.249 0.000 1.013 266 L CA -0.026 54.874 54.840 0.100 0.000 0.824 266 L CB 0.500 42.471 42.059 -0.147 0.000 1.221 266 L HN 0.216 nan 8.230 nan 0.000 0.418 267 F N 6.230 126.148 119.950 -0.053 0.000 2.334 267 F HA 0.385 4.912 4.527 0.000 0.000 0.367 267 F C -0.029 175.636 175.800 -0.226 0.000 1.115 267 F CA -0.994 56.955 58.000 -0.086 0.000 1.116 267 F CB 0.943 39.934 39.000 -0.016 0.000 1.230 267 F HN 0.289 nan 8.300 nan 0.000 0.484 268 L N 4.455 125.522 121.223 -0.259 0.000 2.375 268 L HA 0.187 4.527 4.340 -0.000 0.000 0.276 268 L C 0.457 177.200 176.870 -0.213 0.000 1.162 268 L CA -0.302 54.282 54.840 -0.426 0.000 0.991 268 L CB -0.284 41.237 42.059 -0.896 0.000 1.315 268 L HN 0.459 nan 8.230 nan 0.000 0.431 269 N N 2.523 121.166 118.700 -0.095 0.000 2.379 269 N HA 0.158 4.898 4.740 -0.000 0.000 0.260 269 N C 0.114 175.639 175.510 0.025 0.000 1.254 269 N CA -0.223 52.815 53.050 -0.020 0.000 0.958 269 N CB 0.565 39.065 38.487 0.021 0.000 1.208 269 N HN 0.319 nan 8.380 nan 0.000 0.532 270 K N -0.952 119.478 120.400 0.051 0.000 3.117 270 K HA -0.244 4.076 4.320 -0.000 0.000 0.269 270 K C 0.530 177.242 176.600 0.185 0.000 1.098 270 K CA 0.928 57.271 56.287 0.093 0.000 0.785 270 K CB -1.144 31.410 32.500 0.090 0.000 1.242 270 K HN 0.720 nan 8.250 nan 0.000 0.491 271 K N 0.288 120.810 120.400 0.202 0.000 2.209 271 K HA -0.190 4.130 4.320 -0.000 0.000 0.204 271 K C 1.375 178.164 176.600 0.315 0.000 1.048 271 K CA 1.891 58.400 56.287 0.370 0.000 0.940 271 K CB -0.014 32.722 32.500 0.394 0.000 0.729 271 K HN 0.369 nan 8.250 nan 0.000 0.451 272 D N 2.127 122.621 120.400 0.158 0.000 2.097 272 D HA -0.196 4.444 4.640 -0.000 0.000 0.197 272 D C 2.108 178.479 176.300 0.118 0.000 0.984 272 D CA 1.027 55.078 54.000 0.084 0.000 0.826 272 D CB -0.491 40.331 40.800 0.037 0.000 0.973 272 D HN 0.344 nan 8.370 nan 0.000 0.460 273 L N -0.871 120.439 121.223 0.146 0.000 2.141 273 L HA -0.045 4.295 4.340 -0.000 0.000 0.209 273 L C 2.627 179.619 176.870 0.203 0.000 1.094 273 L CA 0.711 55.633 54.840 0.137 0.000 0.763 273 L CB -0.532 41.595 42.059 0.114 0.000 0.908 273 L HN -0.072 nan 8.230 nan 0.000 0.437 274 F N 1.202 121.251 119.950 0.163 0.000 2.146 274 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 274 F C 2.529 178.496 175.800 0.278 0.000 1.096 274 F CA 1.754 59.906 58.000 0.254 0.000 1.275 274 F CB -0.153 39.035 39.000 0.312 0.000 1.008 274 F HN 0.075 nan 8.300 nan 0.000 0.480 275 E N 0.241 120.602 120.200 0.269 0.000 2.085 275 E HA -0.285 4.065 4.350 -0.000 0.000 0.194 275 E C 2.078 178.670 176.600 -0.013 0.000 0.994 275 E CA 1.799 58.263 56.400 0.107 0.000 0.801 275 E CB -0.200 29.454 29.700 -0.077 0.000 0.743 275 E HN 0.773 nan 8.360 nan 0.000 0.453 276 E N 0.346 120.548 120.200 0.004 0.000 2.076 276 E HA -0.166 4.184 4.350 -0.000 0.000 0.190 276 E C 2.132 178.717 176.600 -0.025 0.000 0.979 276 E CA 0.712 57.109 56.400 -0.005 0.000 0.807 276 E CB -0.255 29.457 29.700 0.020 0.000 0.761 276 E HN 0.048 nan 8.360 nan 0.000 0.454 277 K N 0.840 121.222 120.400 -0.030 0.000 2.097 277 K HA -0.135 4.185 4.320 -0.000 0.000 0.205 277 K C 2.124 178.714 176.600 -0.016 0.000 1.050 277 K CA 0.955 57.223 56.287 -0.031 0.000 0.938 277 K CB -0.124 32.359 32.500 -0.029 0.000 0.718 277 K HN 0.119 nan 8.250 nan 0.000 0.442 278 I N 1.985 122.461 120.570 -0.157 0.000 2.567 278 I HA -0.220 3.950 4.170 -0.000 0.000 0.257 278 I C 1.362 177.434 176.117 -0.075 0.000 1.184 278 I CA 1.471 62.650 61.300 -0.202 0.000 1.451 278 I CB 0.001 37.653 38.000 -0.581 0.000 1.089 278 I HN 0.125 nan 8.210 nan 0.000 0.441 279 K N 0.522 120.891 120.400 -0.051 0.000 2.217 279 K HA -0.120 4.200 4.320 -0.000 0.000 0.202 279 K C 1.584 178.185 176.600 0.002 0.000 1.051 279 K CA 1.463 57.740 56.287 -0.016 0.000 0.952 279 K CB -0.051 32.442 32.500 -0.012 0.000 0.736 279 K HN 0.469 nan 8.250 nan 0.000 0.453 280 K N -1.091 119.313 120.400 0.006 0.000 2.481 280 K HA 0.161 4.481 4.320 -0.000 0.000 0.210 280 K C 0.228 176.845 176.600 0.028 0.000 1.161 280 K CA -0.110 56.184 56.287 0.012 0.000 1.023 280 K CB 1.108 33.606 32.500 -0.004 0.000 0.971 280 K HN -0.174 nan 8.250 nan 0.000 0.577 281 S N 3.558 119.297 115.700 0.065 0.000 2.530 281 S HA 0.355 4.825 4.470 -0.000 0.000 0.322 281 S C -2.612 172.115 174.600 0.211 0.000 1.085 281 S CA -1.760 56.505 58.200 0.109 0.000 1.096 281 S CB 1.008 64.241 63.200 0.055 0.000 0.988 281 S HN 0.080 nan 8.310 nan 0.000 0.466 282 P HA -0.008 nan 4.420 nan 0.000 0.261 282 P C 0.672 178.084 177.300 0.187 0.000 1.183 282 P CA -0.316 62.870 63.100 0.143 0.000 0.761 282 P CB 0.624 32.387 31.700 0.105 0.000 0.785 283 L N 4.690 125.929 121.223 0.026 0.000 2.376 283 L HA -0.075 4.265 4.340 -0.000 0.000 0.219 283 L C 2.169 179.067 176.870 0.046 0.000 1.133 283 L CA 2.131 56.854 54.840 -0.194 0.000 0.816 283 L CB -1.454 40.273 42.059 -0.553 0.000 0.933 283 L HN 0.432 nan 8.230 nan 0.000 0.449 284 T N -3.506 111.127 114.554 0.133 0.000 2.977 284 T HA -0.146 4.204 4.350 -0.000 0.000 0.271 284 T C 1.920 176.694 174.700 0.124 0.000 1.105 284 T CA 1.345 63.538 62.100 0.155 0.000 1.116 284 T CB -0.746 68.201 68.868 0.131 0.000 0.878 284 T HN 0.406 nan 8.240 nan 0.000 0.509 285 I N 0.291 120.933 120.570 0.119 0.000 2.286 285 I HA -0.123 4.047 4.170 -0.000 0.000 0.248 285 I C 2.862 178.997 176.117 0.029 0.000 1.115 285 I CA 0.948 62.298 61.300 0.085 0.000 1.392 285 I CB -0.397 37.666 38.000 0.104 0.000 1.065 285 I HN 0.467 nan 8.210 nan 0.000 0.418 286 C N -0.423 118.884 119.300 0.010 0.000 2.513 286 C HA 0.045 4.505 4.460 -0.000 0.000 0.292 286 C C 0.705 175.580 174.990 -0.191 0.000 1.359 286 C CA -0.098 58.791 59.018 -0.215 0.000 1.778 286 C CB -0.309 27.236 27.740 -0.324 0.000 2.180 286 C HN 0.343 nan 8.230 nan 0.000 0.509 287 Y N 1.233 121.659 120.300 0.210 0.000 2.686 287 Y HA 0.366 4.916 4.550 0.000 0.000 0.331 287 Y C -1.766 174.241 175.900 0.178 0.000 0.996 287 Y CA -2.437 55.807 58.100 0.240 0.000 1.293 287 Y CB 0.281 38.938 38.460 0.329 0.000 1.092 287 Y HN 0.185 nan 8.280 nan 0.000 0.524 288 P HA -0.188 nan 4.420 nan 0.000 0.218 288 P C 0.960 178.360 177.300 0.166 0.000 1.146 288 P CA 1.575 64.783 63.100 0.180 0.000 0.813 288 P CB 0.502 32.288 31.700 0.142 0.000 0.778 289 E N -2.396 117.931 120.200 0.211 0.000 2.489 289 E HA -0.032 4.318 4.350 -0.000 0.000 0.193 289 E C 0.265 176.929 176.600 0.108 0.000 1.057 289 E CA -0.201 56.294 56.400 0.159 0.000 0.866 289 E CB -0.686 29.124 29.700 0.183 0.000 0.916 289 E HN 0.360 nan 8.360 nan 0.000 0.500 290 Y N 1.699 121.941 120.300 -0.095 0.000 2.650 290 Y HA 0.093 4.643 4.550 0.000 0.000 0.331 290 Y C 0.955 176.714 175.900 -0.235 0.000 1.165 290 Y CA -0.112 57.718 58.100 -0.449 0.000 1.473 290 Y CB 0.549 38.677 38.460 -0.554 0.000 1.224 290 Y HN -0.067 nan 8.280 nan 0.000 0.533 291 A N 5.069 127.458 122.820 -0.719 0.000 2.470 291 A HA 0.426 4.746 4.320 -0.000 0.000 0.251 291 A C 1.024 178.175 177.584 -0.722 0.000 1.245 291 A CA 0.273 51.986 52.037 -0.540 0.000 0.932 291 A CB -0.614 18.229 19.000 -0.261 0.000 1.037 291 A HN 0.897 nan 8.150 nan 0.000 0.522 292 G N 0.147 108.058 108.800 -1.483 0.000 2.557 292 G HA2 0.437 4.397 3.960 -0.000 0.000 0.292 292 G HA3 0.437 4.397 3.960 -0.000 0.000 0.292 292 G C 0.462 175.064 174.900 -0.497 0.000 1.237 292 G CA 0.417 44.972 45.100 -0.908 0.000 0.978 292 G HN 0.608 nan 8.290 nan 0.000 0.498 293 S N -0.666 114.963 115.700 -0.118 0.000 2.655 293 S HA 0.184 4.654 4.470 -0.000 0.000 0.265 293 S C 0.607 175.280 174.600 0.122 0.000 1.240 293 S CA -0.563 57.639 58.200 0.002 0.000 0.986 293 S CB 0.976 64.177 63.200 0.001 0.000 0.985 293 S HN 0.731 nan 8.310 nan 0.000 0.562 294 N N 1.020 119.764 118.700 0.074 0.000 3.254 294 N HA 0.108 4.848 4.740 -0.000 0.000 0.308 294 N C -0.391 175.138 175.510 0.032 0.000 1.281 294 N CA -0.341 52.742 53.050 0.056 0.000 1.212 294 N CB -0.727 37.781 38.487 0.034 0.000 1.478 294 N HN 0.754 nan 8.380 nan 0.000 0.548 295 T N -3.928 110.659 114.554 0.056 0.000 2.906 295 T HA 0.210 4.560 4.350 -0.000 0.000 0.295 295 T C 0.641 175.397 174.700 0.093 0.000 1.061 295 T CA -0.855 61.285 62.100 0.067 0.000 1.000 295 T CB 1.475 70.388 68.868 0.075 0.000 1.103 295 T HN 0.131 nan 8.240 nan 0.000 0.486 296 Y N 1.858 122.160 120.300 0.002 0.000 2.070 296 Y HA -0.135 4.415 4.550 -0.000 0.000 0.280 296 Y C 2.234 178.212 175.900 0.130 0.000 1.148 296 Y CA 2.237 60.381 58.100 0.074 0.000 1.125 296 Y CB -0.360 38.135 38.460 0.058 0.000 0.975 296 Y HN 0.824 nan 8.280 nan 0.000 0.492 297 E N 0.322 120.573 120.200 0.085 0.000 2.038 297 E HA -0.244 4.106 4.350 -0.000 0.000 0.195 297 E C 2.200 178.770 176.600 -0.050 0.000 1.000 297 E CA 1.785 58.154 56.400 -0.052 0.000 0.803 297 E CB -0.392 29.335 29.700 0.045 0.000 0.750 297 E HN 0.684 nan 8.360 nan 0.000 0.448 298 E N 0.131 120.360 120.200 0.048 0.000 2.051 298 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 298 E C 1.954 178.668 176.600 0.190 0.000 0.991 298 E CA 1.209 57.681 56.400 0.120 0.000 0.799 298 E CB -0.148 29.637 29.700 0.142 0.000 0.748 298 E HN 0.250 nan 8.360 nan 0.000 0.449 299 A N 0.978 123.889 122.820 0.152 0.000 1.898 299 A HA -0.005 4.315 4.320 -0.000 0.000 0.216 299 A C 2.394 180.038 177.584 0.100 0.000 1.181 299 A CA 1.590 53.659 52.037 0.053 0.000 0.620 299 A CB -0.778 18.232 19.000 0.016 0.000 0.819 299 A HN 0.420 nan 8.150 nan 0.000 0.442 300 A N 0.060 122.887 122.820 0.012 0.000 1.877 300 A HA 0.132 4.452 4.320 -0.000 0.000 0.216 300 A C 2.516 180.110 177.584 0.016 0.000 1.186 300 A CA 2.182 54.124 52.037 -0.159 0.000 0.620 300 A CB -1.075 17.526 19.000 -0.665 0.000 0.822 300 A HN 1.059 nan 8.150 nan 0.000 0.443 301 A N -1.691 121.117 122.820 -0.020 0.000 1.902 301 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 301 A C 2.143 179.779 177.584 0.088 0.000 1.181 301 A CA 1.693 53.764 52.037 0.056 0.000 0.623 301 A CB -0.830 18.186 19.000 0.026 0.000 0.818 301 A HN 0.720 nan 8.150 nan 0.000 0.443 302 Y N 0.486 120.781 120.300 -0.007 0.000 2.181 302 Y HA -0.197 4.353 4.550 -0.000 0.000 0.288 302 Y C 2.017 177.836 175.900 -0.136 0.000 1.146 302 Y CA 1.922 59.997 58.100 -0.042 0.000 1.164 302 Y CB -0.199 38.254 38.460 -0.012 0.000 0.982 302 Y HN 0.282 nan 8.280 nan 0.000 0.515 303 I N 0.106 120.674 120.570 -0.002 0.000 2.315 303 I HA -0.321 3.849 4.170 -0.000 0.000 0.248 303 I C 2.571 178.698 176.117 0.017 0.000 1.117 303 I CA 1.698 62.987 61.300 -0.018 0.000 1.404 303 I CB -0.533 37.489 38.000 0.035 0.000 1.071 303 I HN 0.352 nan 8.210 nan 0.000 0.419 304 Q N 0.650 120.452 119.800 0.004 0.000 2.061 304 Q HA -0.247 4.093 4.340 -0.000 0.000 0.204 304 Q C 2.491 178.476 176.000 -0.025 0.000 0.984 304 Q CA 2.317 58.110 55.803 -0.016 0.000 0.846 304 Q CB -0.147 28.652 28.738 0.102 0.000 0.902 304 Q HN 0.554 nan 8.270 nan 0.000 0.421 305 C N 1.050 120.296 119.300 -0.091 0.000 2.422 305 C HA -0.074 4.386 4.460 -0.000 0.000 0.279 305 C C 2.664 177.542 174.990 -0.186 0.000 1.305 305 C CA 0.410 59.345 59.018 -0.139 0.000 1.757 305 C CB -0.767 26.858 27.740 -0.192 0.000 1.962 305 C HN 0.594 nan 8.230 nan 0.000 0.499 306 Q N -0.081 119.547 119.800 -0.286 0.000 2.084 306 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 306 Q C 1.961 177.861 176.000 -0.167 0.000 0.978 306 Q CA 1.710 57.328 55.803 -0.308 0.000 0.844 306 Q CB -0.479 27.990 28.738 -0.449 0.000 0.898 306 Q HN 0.710 nan 8.270 nan 0.000 0.426 307 F N 1.200 121.072 119.950 -0.130 0.000 2.128 307 F HA -0.075 4.452 4.527 -0.000 0.000 0.295 307 F C 2.306 178.114 175.800 0.013 0.000 1.100 307 F CA 0.973 58.916 58.000 -0.094 0.000 1.260 307 F CB -0.138 38.661 39.000 -0.334 0.000 1.009 307 F HN 0.123 nan 8.300 nan 0.000 0.476 308 E N -0.103 120.178 120.200 0.134 0.000 2.204 308 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 308 E C 1.331 177.973 176.600 0.069 0.000 0.990 308 E CA 1.195 57.663 56.400 0.113 0.000 0.821 308 E CB -0.221 29.496 29.700 0.028 0.000 0.750 308 E HN 0.364 nan 8.360 nan 0.000 0.477 309 D N 0.498 120.903 120.400 0.009 0.000 2.348 309 D HA -0.070 4.570 4.640 -0.000 0.000 0.216 309 D C 1.720 178.012 176.300 -0.013 0.000 0.970 309 D CA 0.515 54.501 54.000 -0.023 0.000 0.889 309 D CB 0.069 40.828 40.800 -0.069 0.000 0.912 309 D HN 0.218 nan 8.370 nan 0.000 0.524 310 L N 0.190 121.426 121.223 0.021 0.000 2.376 310 L HA -0.046 4.294 4.340 -0.000 0.000 0.219 310 L C 1.027 177.882 176.870 -0.024 0.000 1.133 310 L CA -0.018 54.823 54.840 0.001 0.000 0.816 310 L CB -0.399 41.685 42.059 0.041 0.000 0.933 310 L HN -0.098 nan 8.230 nan 0.000 0.449 311 N N 1.549 120.249 118.700 0.001 0.000 2.434 311 N HA -0.068 4.672 4.740 -0.000 0.000 0.268 311 N C 0.627 176.114 175.510 -0.039 0.000 1.256 311 N CA 0.643 53.670 53.050 -0.038 0.000 0.914 311 N CB 0.726 39.210 38.487 -0.006 0.000 1.088 311 N HN 0.106 nan 8.380 nan 0.000 0.478 312 K N 2.720 123.090 120.400 -0.049 0.000 2.459 312 K HA 0.104 4.424 4.320 -0.000 0.000 0.193 312 K C -0.031 176.551 176.600 -0.031 0.000 1.030 312 K CA 0.570 56.835 56.287 -0.037 0.000 1.026 312 K CB 0.395 32.874 32.500 -0.036 0.000 0.809 312 K HN 0.448 nan 8.250 nan 0.000 0.504 313 R N 0.468 120.948 120.500 -0.033 0.000 2.674 313 R HA 0.189 4.529 4.340 -0.000 0.000 0.270 313 R C 0.095 176.377 176.300 -0.030 0.000 1.492 313 R CA -0.199 55.884 56.100 -0.028 0.000 1.624 313 R CB 0.575 30.859 30.300 -0.026 0.000 1.307 313 R HN -0.050 nan 8.270 nan 0.000 0.683 314 K N 0.406 120.788 120.400 -0.029 0.000 2.211 314 K HA -0.161 4.159 4.320 -0.000 0.000 0.204 314 K C 0.646 177.227 176.600 -0.032 0.000 1.047 314 K CA 1.258 57.526 56.287 -0.031 0.000 0.935 314 K CB 0.190 32.673 32.500 -0.028 0.000 0.728 314 K HN 0.279 nan 8.250 nan 0.000 0.452 315 D N -0.384 120.000 120.400 -0.026 0.000 2.249 315 D HA -0.069 4.571 4.640 -0.000 0.000 0.205 315 D C 1.837 178.124 176.300 -0.022 0.000 0.962 315 D CA 1.421 55.407 54.000 -0.023 0.000 0.860 315 D CB 0.189 40.978 40.800 -0.017 0.000 0.955 315 D HN 0.344 nan 8.370 nan 0.000 0.505 316 T N -2.796 111.745 114.554 -0.022 0.000 3.001 316 T HA 0.164 4.514 4.350 -0.000 0.000 0.251 316 T C 0.705 175.394 174.700 -0.019 0.000 1.040 316 T CA -0.222 61.868 62.100 -0.018 0.000 0.985 316 T CB 0.653 69.511 68.868 -0.016 0.000 1.011 316 T HN -0.244 nan 8.240 nan 0.000 0.509 317 K N 1.918 122.301 120.400 -0.029 0.000 2.450 317 K HA 0.415 4.735 4.320 -0.000 0.000 0.257 317 K C -1.018 175.544 176.600 -0.064 0.000 0.953 317 K CA -0.447 55.821 56.287 -0.033 0.000 0.844 317 K CB 1.327 33.808 32.500 -0.033 0.000 1.103 317 K HN 0.005 nan 8.250 nan 0.000 0.429 318 E N 4.225 124.369 120.200 -0.094 0.000 2.197 318 E HA 0.304 4.654 4.350 -0.000 0.000 0.281 318 E C -0.432 175.965 176.600 -0.340 0.000 0.995 318 E CA -0.560 55.687 56.400 -0.254 0.000 0.808 318 E CB 1.160 30.650 29.700 -0.351 0.000 1.093 318 E HN 0.586 nan 8.360 nan 0.000 0.394 319 I N 3.855 124.219 120.570 -0.343 0.000 2.378 319 I HA 0.179 4.349 4.170 -0.000 0.000 0.291 319 I C -0.837 175.071 176.117 -0.349 0.000 0.992 319 I CA -0.820 60.369 61.300 -0.185 0.000 1.154 319 I CB 0.817 38.837 38.000 0.032 0.000 1.315 319 I HN 0.366 nan 8.210 nan 0.000 0.448 320 Y N 4.287 124.630 120.300 0.072 0.000 2.518 320 Y HA 0.292 4.842 4.550 -0.000 0.000 0.344 320 Y C 0.589 176.518 175.900 0.049 0.000 0.982 320 Y CA -0.600 57.534 58.100 0.057 0.000 1.234 320 Y CB 0.757 39.292 38.460 0.126 0.000 1.114 320 Y HN 0.397 nan 8.280 nan 0.000 0.515 321 T N 4.144 118.694 114.554 -0.008 0.000 2.806 321 T HA 0.336 4.686 4.350 -0.000 0.000 0.290 321 T C -0.549 173.999 174.700 -0.252 0.000 0.966 321 T CA -0.561 61.489 62.100 -0.083 0.000 1.060 321 T CB 0.274 69.053 68.868 -0.148 0.000 0.927 321 T HN 0.500 nan 8.240 nan 0.000 0.485 322 H N 1.561 120.657 119.070 0.043 0.000 2.771 322 H HA 0.329 4.885 4.556 -0.000 0.000 0.361 322 H C -1.066 174.154 175.328 -0.180 0.000 1.108 322 H CA -0.649 55.417 56.048 0.029 0.000 1.201 322 H CB 1.332 31.111 29.762 0.029 0.000 1.681 322 H HN 0.462 nan 8.280 nan 0.000 0.534 323 F N 1.909 121.875 119.950 0.027 0.000 2.404 323 F HA 0.303 4.831 4.527 0.000 0.000 0.345 323 F C 1.067 176.825 175.800 -0.070 0.000 1.110 323 F CA -0.184 57.805 58.000 -0.018 0.000 1.130 323 F CB 1.521 40.546 39.000 0.042 0.000 1.129 323 F HN 0.398 nan 8.300 nan 0.000 0.500 324 T N -0.597 113.949 114.554 -0.013 0.000 2.883 324 T HA 0.511 4.861 4.350 -0.000 0.000 0.296 324 T C -1.337 173.349 174.700 -0.023 0.000 1.117 324 T CA -0.960 61.075 62.100 -0.107 0.000 1.006 324 T CB 1.561 70.187 68.868 -0.403 0.000 1.191 324 T HN 0.718 nan 8.240 nan 0.000 0.508 325 C N 2.121 121.398 119.300 -0.038 0.000 2.653 325 C HA 0.784 5.244 4.460 -0.000 0.000 0.291 325 C C 1.794 176.754 174.990 -0.051 0.000 1.064 325 C CA 0.042 59.050 59.018 -0.018 0.000 1.469 325 C CB -1.096 26.640 27.740 -0.006 0.000 1.861 325 C HN 1.150 nan 8.230 nan 0.000 0.434 326 A N 3.361 126.153 122.820 -0.047 0.000 2.032 326 A HA -0.131 4.189 4.320 -0.000 0.000 0.221 326 A C 2.084 179.621 177.584 -0.078 0.000 1.165 326 A CA 2.571 54.578 52.037 -0.050 0.000 0.645 326 A CB -0.571 18.421 19.000 -0.015 0.000 0.807 326 A HN 1.172 nan 8.150 nan 0.000 0.453 327 T N -2.950 111.549 114.554 -0.091 0.000 3.100 327 T HA 0.051 4.401 4.350 -0.000 0.000 0.253 327 T C 0.483 175.113 174.700 -0.116 0.000 1.118 327 T CA 0.503 62.525 62.100 -0.131 0.000 1.058 327 T CB -0.108 68.653 68.868 -0.179 0.000 0.953 327 T HN 0.324 nan 8.240 nan 0.000 0.515 328 D N 1.773 122.122 120.400 -0.084 0.000 2.441 328 D HA 0.205 4.845 4.640 -0.000 0.000 0.221 328 D C 0.878 177.137 176.300 -0.068 0.000 1.156 328 D CA -0.088 53.874 54.000 -0.063 0.000 0.896 328 D CB 1.240 42.018 40.800 -0.036 0.000 1.028 328 D HN 0.040 nan 8.370 nan 0.000 0.509 329 T N 3.116 117.620 114.554 -0.085 0.000 2.699 329 T HA -0.229 4.121 4.350 -0.000 0.000 0.268 329 T C 1.726 176.368 174.700 -0.097 0.000 1.036 329 T CA 1.415 63.447 62.100 -0.115 0.000 1.147 329 T CB 0.114 68.907 68.868 -0.125 0.000 0.862 329 T HN 0.449 nan 8.240 nan 0.000 0.446 330 K N 1.200 121.583 120.400 -0.028 0.000 2.057 330 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 330 K C 2.359 179.059 176.600 0.166 0.000 1.049 330 K CA 1.355 57.682 56.287 0.067 0.000 0.931 330 K CB -0.216 32.360 32.500 0.127 0.000 0.714 330 K HN 0.297 nan 8.250 nan 0.000 0.440 331 N N 0.256 119.012 118.700 0.094 0.000 2.084 331 N HA -0.150 4.590 4.740 -0.000 0.000 0.190 331 N C 1.700 177.239 175.510 0.048 0.000 1.030 331 N CA 1.646 54.752 53.050 0.093 0.000 0.849 331 N CB 0.068 38.569 38.487 0.023 0.000 1.012 331 N HN 0.064 nan 8.380 nan 0.000 0.423 332 V N 1.518 121.412 119.914 -0.032 0.000 2.427 332 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 332 V C 2.669 178.732 176.094 -0.053 0.000 1.051 332 V CA 1.700 63.962 62.300 -0.064 0.000 1.048 332 V CB -0.778 30.980 31.823 -0.107 0.000 0.666 332 V HN 0.429 nan 8.190 nan 0.000 0.456 333 Q N -0.323 119.389 119.800 -0.147 0.000 2.061 333 Q HA -0.240 4.100 4.340 -0.000 0.000 0.204 333 Q C 2.134 178.006 176.000 -0.212 0.000 0.984 333 Q CA 2.308 57.942 55.803 -0.282 0.000 0.846 333 Q CB -0.202 28.257 28.738 -0.466 0.000 0.902 333 Q HN 0.574 nan 8.270 nan 0.000 0.421 334 F N -0.525 119.428 119.950 0.004 0.000 2.206 334 F HA -0.125 4.402 4.527 -0.000 0.000 0.298 334 F C 2.245 178.059 175.800 0.023 0.000 1.090 334 F CA 0.696 58.715 58.000 0.032 0.000 1.323 334 F CB -0.374 38.638 39.000 0.020 0.000 1.028 334 F HN -0.048 nan 8.300 nan 0.000 0.492 335 V N -0.721 119.277 119.914 0.140 0.000 2.358 335 V HA -0.298 3.822 4.120 -0.000 0.000 0.246 335 V C 2.146 178.226 176.094 -0.023 0.000 1.047 335 V CA 1.664 63.935 62.300 -0.049 0.000 1.035 335 V CB -0.720 30.990 31.823 -0.189 0.000 0.658 335 V HN 0.282 nan 8.190 nan 0.000 0.452 336 F N 1.399 121.333 119.950 -0.025 0.000 2.293 336 F HA -0.146 4.381 4.527 -0.000 0.000 0.300 336 F C 2.075 177.955 175.800 0.133 0.000 1.086 336 F CA 1.859 59.894 58.000 0.057 0.000 1.375 336 F CB -0.238 38.760 39.000 -0.004 0.000 1.045 336 F HN 0.305 nan 8.300 nan 0.000 0.516 337 D N -0.042 120.471 120.400 0.188 0.000 2.117 337 D HA -0.156 4.484 4.640 -0.000 0.000 0.198 337 D C 2.232 178.593 176.300 0.101 0.000 0.982 337 D CA 1.364 55.510 54.000 0.244 0.000 0.828 337 D CB -0.204 40.732 40.800 0.227 0.000 0.967 337 D HN 0.241 nan 8.370 nan 0.000 0.464 338 A N -0.174 122.685 122.820 0.065 0.000 1.930 338 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 338 A C 2.461 180.038 177.584 -0.012 0.000 1.175 338 A CA 1.403 53.474 52.037 0.057 0.000 0.627 338 A CB -0.743 18.326 19.000 0.115 0.000 0.815 338 A HN 0.217 nan 8.150 nan 0.000 0.443 339 V N 0.791 120.632 119.914 -0.122 0.000 2.407 339 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 339 V C 3.003 178.973 176.094 -0.207 0.000 1.055 339 V CA 2.424 64.631 62.300 -0.154 0.000 1.049 339 V CB -1.426 30.284 31.823 -0.189 0.000 0.662 339 V HN 0.849 nan 8.190 nan 0.000 0.455 340 T N -2.412 111.985 114.554 -0.262 0.000 2.821 340 T HA -0.213 4.137 4.350 -0.000 0.000 0.267 340 T C 1.583 176.233 174.700 -0.083 0.000 1.046 340 T CA 1.510 63.530 62.100 -0.133 0.000 1.139 340 T CB -0.435 68.426 68.868 -0.012 0.000 0.871 340 T HN 0.400 nan 8.240 nan 0.000 0.454 341 D N 1.193 121.551 120.400 -0.069 0.000 2.117 341 D HA -0.048 4.592 4.640 -0.000 0.000 0.197 341 D C 2.341 178.594 176.300 -0.077 0.000 0.987 341 D CA 0.847 54.812 54.000 -0.057 0.000 0.829 341 D CB -0.442 40.348 40.800 -0.016 0.000 0.961 341 D HN 0.311 nan 8.370 nan 0.000 0.460 342 V N 1.342 121.191 119.914 -0.108 0.000 2.343 342 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 342 V C 2.534 178.509 176.094 -0.198 0.000 1.051 342 V CA 1.075 63.260 62.300 -0.191 0.000 1.036 342 V CB -0.317 31.280 31.823 -0.377 0.000 0.654 342 V HN 0.191 nan 8.190 nan 0.000 0.451 343 I N -0.465 120.003 120.570 -0.170 0.000 2.226 343 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 343 I C 2.272 178.320 176.117 -0.115 0.000 1.100 343 I CA 1.712 62.930 61.300 -0.137 0.000 1.374 343 I CB -0.301 37.642 38.000 -0.095 0.000 1.057 343 I HN 0.244 nan 8.210 nan 0.000 0.413 344 I N 0.130 120.639 120.570 -0.103 0.000 2.179 344 I HA -0.200 3.970 4.170 -0.000 0.000 0.242 344 I C 1.493 177.562 176.117 -0.080 0.000 1.088 344 I CA 0.934 62.177 61.300 -0.096 0.000 1.357 344 I CB -0.356 37.589 38.000 -0.092 0.000 1.051 344 I HN 0.129 nan 8.210 nan 0.000 0.409 345 K N 0.000 120.357 120.400 -0.072 0.000 2.780 345 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 345 K CA 0.000 56.256 56.287 -0.052 0.000 0.838 345 K CB 0.000 32.477 32.500 -0.039 0.000 1.064 345 K HN 0.000 nan 8.250 nan 0.000 0.543