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 1qcf_1_A DATA FIRST_RESID 80 DATA SEQUENCE SGIRIIVVAL YDYEAIHHED LSFQKGDQMV VLEESXGEWW KARSLATRKE DATA SEQUENCE GYIPSNYVAR VDSLETEEWF FKGISRKDAE RQLLAPGNML GSFMIRDSET DATA SEQUENCE TKGSYSLSVR DYDPRQGDTV KHYKIRTLDN GGFYISPRST FSTLQELVDH DATA SEQUENCE YKKGNDGLCQ KLSVPCMSSK PQKPWEXKDA WEIPRESLKL EKKLGAGQFG DATA SEQUENCE EVWMATYNKH TKVAVKTMKP GSMSVEAFLA EANVMKTLQH DKLVKLHAVV DATA SEQUENCE TKEPIYIITE FMAKGSLLDF LKSDEGSKQP LPKLIDFSAQ IAEGMAFIEQ DATA SEQUENCE RNYIHRDLRA ANILVSASLV CKIADFGLAR VIEDNEYTAR EGAKFPIKWT DATA SEQUENCE APEAINFGSF TIKSDVWSFG ILLMEIVTYG RIPYPGMSNP EVIRALERGY DATA SEQUENCE RMPRPENCPE ELYNIMMRCW KNRPEERPTF EYIQSVLDDF YTATESQXEE DATA SEQUENCE IP 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 80 S HA 0.000 nan 4.470 nan 0.000 0.327 80 S C 0.000 174.591 174.600 -0.015 0.000 1.055 80 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 80 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 81 G N 1.173 109.964 108.800 -0.016 0.000 2.924 81 G HA2 0.400 4.363 3.960 0.005 0.000 0.273 81 G HA3 0.400 4.363 3.960 0.005 0.000 0.273 81 G C -0.274 174.615 174.900 -0.019 0.000 0.734 81 G CA 0.102 45.190 45.100 -0.020 0.000 2.065 81 G HN 0.458 nan 8.290 nan 0.000 0.580 82 I N 0.667 121.225 120.570 -0.020 0.000 2.395 82 I HA 0.216 4.389 4.170 0.005 0.000 0.289 82 I C 1.080 177.184 176.117 -0.022 0.000 1.023 82 I CA -0.819 60.471 61.300 -0.018 0.000 1.350 82 I CB 1.271 39.262 38.000 -0.014 0.000 1.409 82 I HN 0.237 nan 8.210 nan 0.000 0.507 83 R N 5.900 126.388 120.500 -0.019 0.000 2.522 83 R HA 0.150 4.493 4.340 0.005 0.000 0.284 83 R C -0.554 175.734 176.300 -0.021 0.000 1.032 83 R CA -0.079 56.008 56.100 -0.021 0.000 1.049 83 R CB 0.448 30.739 30.300 -0.016 0.000 0.956 83 R HN 0.476 nan 8.270 nan 0.000 0.422 84 I N 7.099 127.653 120.570 -0.027 0.000 2.336 84 I HA 0.297 4.470 4.170 0.005 0.000 0.292 84 I C -0.578 175.535 176.117 -0.007 0.000 0.991 84 I CA -0.692 60.595 61.300 -0.021 0.000 1.227 84 I CB 1.011 38.985 38.000 -0.043 0.000 1.366 84 I HN 0.658 nan 8.210 nan 0.000 0.466 85 I N 7.658 128.229 120.570 0.001 0.000 2.603 85 I HA 0.559 4.733 4.170 0.005 0.000 0.300 85 I C -0.341 175.781 176.117 0.008 0.000 1.017 85 I CA -0.774 60.526 61.300 0.001 0.000 1.098 85 I CB 2.077 40.071 38.000 -0.009 0.000 1.279 85 I HN 0.413 nan 8.210 nan 0.000 0.437 86 V N 2.882 122.794 119.914 -0.004 0.000 3.159 86 V HA 0.708 4.831 4.120 0.005 0.000 0.308 86 V C -1.230 174.818 176.094 -0.077 0.000 1.190 86 V CA -0.794 61.493 62.300 -0.021 0.000 1.037 86 V CB 2.029 33.863 31.823 0.018 0.000 1.060 86 V HN 0.494 nan 8.190 nan 0.000 0.437 87 V N 1.443 121.293 119.914 -0.107 0.000 2.680 87 V HA 0.899 5.022 4.120 0.005 0.000 0.309 87 V C 0.560 176.537 176.094 -0.194 0.000 1.052 87 V CA 0.076 62.295 62.300 -0.135 0.000 0.908 87 V CB 1.604 33.360 31.823 -0.112 0.000 1.001 87 V HN 1.904 nan 8.190 nan 0.000 0.431 88 A N 6.141 128.830 122.820 -0.218 0.000 2.451 88 A HA 0.447 4.770 4.320 0.005 0.000 0.266 88 A C 0.738 178.223 177.584 -0.164 0.000 1.119 88 A CA -0.141 51.763 52.037 -0.222 0.000 0.786 88 A CB 0.080 18.986 19.000 -0.156 0.000 1.061 88 A HN 1.012 nan 8.150 nan 0.000 0.503 89 L N 1.686 122.734 121.223 -0.291 0.000 2.418 89 L HA 0.090 4.434 4.340 0.005 0.000 0.218 89 L C -0.368 175.978 176.870 -0.873 0.000 1.125 89 L CA 0.676 55.122 54.840 -0.656 0.000 0.835 89 L CB -0.452 41.018 42.059 -0.982 0.000 0.953 89 L HN 0.778 nan 8.230 nan 0.000 0.454 90 Y N -2.553 117.790 120.300 0.073 0.000 2.705 90 Y HA 0.353 4.907 4.550 0.007 0.000 0.332 90 Y C -0.571 175.508 175.900 0.298 0.000 1.221 90 Y CA -1.936 56.212 58.100 0.080 0.000 1.059 90 Y CB 0.469 38.852 38.460 -0.128 0.000 1.298 90 Y HN -0.254 nan 8.280 nan 0.000 0.459 91 D N 0.214 120.835 120.400 0.369 0.000 2.329 91 D HA 0.270 4.913 4.640 0.005 0.000 0.246 91 D C -1.389 175.030 176.300 0.200 0.000 1.111 91 D CA 0.325 54.468 54.000 0.238 0.000 0.941 91 D CB 0.922 41.793 40.800 0.118 0.000 1.169 91 D HN 0.473 nan 8.370 nan 0.000 0.441 92 Y N 0.170 120.258 120.300 -0.353 0.000 2.401 92 Y HA 0.214 4.767 4.550 0.005 0.000 0.330 92 Y C -1.194 174.434 175.900 -0.452 0.000 1.071 92 Y CA -0.818 56.964 58.100 -0.529 0.000 1.049 92 Y CB 1.395 39.132 38.460 -1.204 0.000 1.239 92 Y HN 0.312 nan 8.280 nan 0.000 0.437 93 E N 4.736 124.363 120.200 -0.955 0.000 2.156 93 E HA 0.715 5.068 4.350 0.005 0.000 0.279 93 E C -0.855 175.144 176.600 -1.001 0.000 0.965 93 E CA -0.881 55.079 56.400 -0.734 0.000 0.789 93 E CB 1.205 30.658 29.700 -0.412 0.000 1.098 93 E HN 0.856 nan 8.360 nan 0.000 0.397 94 A N 5.073 127.522 122.820 -0.618 0.000 2.524 94 A HA 0.156 4.479 4.320 0.005 0.000 0.250 94 A C 0.865 178.238 177.584 -0.352 0.000 1.078 94 A CA 0.088 51.890 52.037 -0.392 0.000 0.761 94 A CB -0.324 18.588 19.000 -0.147 0.000 1.012 94 A HN 0.776 nan 8.150 nan 0.000 0.500 95 I N -0.984 119.349 120.570 -0.394 0.000 4.312 95 I HA 0.277 4.451 4.170 0.005 0.000 0.324 95 I C 0.142 175.978 176.117 -0.468 0.000 1.298 95 I CA -0.294 60.714 61.300 -0.487 0.000 1.231 95 I CB -0.105 37.457 38.000 -0.730 0.000 1.152 95 I HN 0.518 nan 8.210 nan 0.000 0.421 96 H N 0.510 119.518 119.070 -0.103 0.000 2.525 96 H HA 0.256 4.815 4.556 0.005 0.000 0.340 96 H C 0.486 175.812 175.328 -0.002 0.000 1.168 96 H CA -0.337 55.666 56.048 -0.075 0.000 1.247 96 H CB 1.332 30.999 29.762 -0.159 0.000 1.568 96 H HN 0.091 nan 8.280 nan 0.000 0.536 97 H N 1.866 120.981 119.070 0.074 0.000 2.265 97 H HA -0.163 4.397 4.556 0.006 0.000 0.293 97 H C 0.778 176.145 175.328 0.065 0.000 1.089 97 H CA 2.470 58.543 56.048 0.042 0.000 1.244 97 H CB 0.347 30.123 29.762 0.025 0.000 1.355 97 H HN 0.698 nan 8.280 nan 0.000 0.485 98 E N 0.282 120.456 120.200 -0.043 0.000 2.445 98 E HA 0.037 4.391 4.350 0.005 0.000 0.189 98 E C -0.310 176.354 176.600 0.107 0.000 1.069 98 E CA -0.108 56.274 56.400 -0.031 0.000 0.871 98 E CB 0.214 30.046 29.700 0.221 0.000 0.991 98 E HN 0.535 nan 8.360 nan 0.000 0.481 99 D N 1.072 121.549 120.400 0.129 0.000 2.423 99 D HA 0.093 4.736 4.640 0.005 0.000 0.238 99 D C -0.536 175.873 176.300 0.182 0.000 1.142 99 D CA 0.311 54.457 54.000 0.244 0.000 0.884 99 D CB 0.825 41.767 40.800 0.236 0.000 1.199 99 D HN 0.045 nan 8.370 nan 0.000 0.438 100 L N 1.501 122.899 121.223 0.292 0.000 2.319 100 L HA 0.335 4.678 4.340 0.005 0.000 0.281 100 L C -0.684 176.363 176.870 0.295 0.000 1.005 100 L CA -0.452 54.533 54.840 0.241 0.000 0.828 100 L CB 1.050 43.264 42.059 0.257 0.000 1.227 100 L HN 0.249 nan 8.230 nan 0.000 0.415 101 S N 4.607 120.379 115.700 0.121 0.000 2.562 101 S HA 0.689 5.162 4.470 0.005 0.000 0.275 101 S C -0.717 173.958 174.600 0.125 0.000 1.281 101 S CA -0.339 57.843 58.200 -0.030 0.000 1.045 101 S CB 0.942 64.070 63.200 -0.118 0.000 0.962 101 S HN 0.476 nan 8.310 nan 0.000 0.503 102 F N -0.309 119.725 119.950 0.140 0.000 2.668 102 F HA 0.671 5.201 4.527 0.005 0.000 0.309 102 F C -0.881 174.991 175.800 0.120 0.000 1.117 102 F CA -1.233 56.837 58.000 0.117 0.000 0.951 102 F CB 1.292 40.368 39.000 0.127 0.000 1.323 102 F HN 0.431 nan 8.300 nan 0.000 0.451 103 Q N 1.936 121.947 119.800 0.353 0.000 2.306 103 Q HA 0.345 4.688 4.340 0.005 0.000 0.265 103 Q C -0.638 175.532 176.000 0.284 0.000 1.022 103 Q CA -1.180 54.767 55.803 0.241 0.000 0.853 103 Q CB 2.045 30.858 28.738 0.126 0.000 1.327 103 Q HN 0.765 nan 8.270 nan 0.000 0.449 104 K N 1.011 121.545 120.400 0.223 0.000 2.586 104 K HA -0.069 4.254 4.320 0.005 0.000 0.280 104 K C 0.617 177.256 176.600 0.066 0.000 0.972 104 K CA 1.630 57.999 56.287 0.138 0.000 1.040 104 K CB -0.191 32.352 32.500 0.072 0.000 0.870 104 K HN 0.837 nan 8.250 nan 0.000 0.497 105 G N 3.041 111.844 108.800 0.005 0.000 2.383 105 G HA2 -0.246 3.717 3.960 0.005 0.000 0.229 105 G HA3 -0.246 3.717 3.960 0.005 0.000 0.229 105 G C -0.407 174.482 174.900 -0.019 0.000 1.089 105 G CA 0.188 45.275 45.100 -0.021 0.000 0.640 105 G HN 0.776 nan 8.290 nan 0.000 0.510 106 D N 2.047 122.457 120.400 0.017 0.000 2.506 106 D HA 0.312 4.955 4.640 0.005 0.000 0.234 106 D C 0.792 177.058 176.300 -0.057 0.000 1.143 106 D CA 0.789 54.793 54.000 0.007 0.000 0.871 106 D CB 0.427 41.267 40.800 0.066 0.000 1.190 106 D HN 0.601 nan 8.370 nan 0.000 0.459 107 Q N 0.969 120.741 119.800 -0.045 0.000 2.274 107 Q HA 0.620 4.963 4.340 0.005 0.000 0.260 107 Q C -0.252 175.714 176.000 -0.056 0.000 0.974 107 Q CA -0.472 55.294 55.803 -0.062 0.000 0.876 107 Q CB 1.989 30.704 28.738 -0.040 0.000 1.297 107 Q HN 0.338 nan 8.270 nan 0.000 0.446 108 M N 1.014 120.573 119.600 -0.068 0.000 2.593 108 M HA 0.479 4.962 4.480 0.005 0.000 0.290 108 M C -1.096 175.195 176.300 -0.015 0.000 1.244 108 M CA -0.978 54.296 55.300 -0.044 0.000 0.857 108 M CB 2.537 35.091 32.600 -0.075 0.000 1.738 108 M HN 0.253 nan 8.290 nan 0.000 0.461 109 V N 2.222 122.135 119.914 -0.002 0.000 2.439 109 V HA 0.346 4.469 4.120 0.005 0.000 0.282 109 V C -0.348 175.756 176.094 0.016 0.000 1.039 109 V CA -0.840 61.461 62.300 0.002 0.000 0.913 109 V CB 1.534 33.353 31.823 -0.006 0.000 0.983 109 V HN 0.588 nan 8.190 nan 0.000 0.460 110 V N 6.689 126.611 119.914 0.013 0.000 2.432 110 V HA 0.220 4.343 4.120 0.005 0.000 0.271 110 V C 0.901 176.965 176.094 -0.050 0.000 1.046 110 V CA 0.043 62.345 62.300 0.003 0.000 0.945 110 V CB 1.054 32.836 31.823 -0.067 0.000 0.992 110 V HN 0.734 nan 8.190 nan 0.000 0.471 111 L N 3.098 124.301 121.223 -0.032 0.000 2.286 111 L HA 0.370 4.714 4.340 0.005 0.000 0.203 111 L C 0.631 177.466 176.870 -0.059 0.000 1.068 111 L CA 0.668 55.481 54.840 -0.043 0.000 0.811 111 L CB 0.172 42.211 42.059 -0.033 0.000 0.989 111 L HN 0.587 nan 8.230 nan 0.000 0.467 112 E N 0.259 120.431 120.200 -0.047 0.000 2.275 112 E HA 0.194 4.547 4.350 0.005 0.000 0.270 112 E C -0.918 175.565 176.600 -0.195 0.000 0.882 112 E CA -0.209 56.159 56.400 -0.053 0.000 0.758 112 E CB 2.448 32.201 29.700 0.088 0.000 1.195 112 E HN 0.019 nan 8.360 nan 0.000 0.419 113 E N 2.209 122.189 120.200 -0.367 0.000 2.674 113 E HA 0.206 4.559 4.350 0.005 0.000 0.240 113 E C -0.789 175.659 176.600 -0.255 0.000 1.213 113 E CA -0.124 55.791 56.400 -0.809 0.000 1.357 113 E CB 0.417 29.601 29.700 -0.861 0.000 1.467 113 E HN 0.316 nan 8.360 nan 0.000 0.448 117 E N -0.916 119.394 120.200 0.183 0.000 2.153 117 E HA -0.012 4.341 4.350 0.005 0.000 0.194 117 E C -0.269 176.200 176.600 -0.218 0.000 0.988 117 E CA 0.753 57.143 56.400 -0.017 0.000 0.811 117 E CB 0.052 29.783 29.700 0.052 0.000 0.746 117 E HN 0.355 nan 8.360 nan 0.000 0.466 118 W N -0.657 120.708 121.300 0.109 0.000 2.666 118 W HA 0.369 5.032 4.660 0.006 0.000 0.334 118 W C -0.911 175.884 176.519 0.460 0.000 1.051 118 W CA -0.816 56.615 57.345 0.143 0.000 1.224 118 W CB 0.787 30.284 29.460 0.061 0.000 1.405 118 W HN -0.055 nan 8.180 nan 0.000 0.513 119 W N 2.303 123.810 121.300 0.345 0.000 2.761 119 W HA 0.454 5.117 4.660 0.005 0.000 0.340 119 W C -0.329 176.404 176.519 0.357 0.000 1.072 119 W CA -2.343 55.170 57.345 0.279 0.000 1.215 119 W CB 1.353 30.888 29.460 0.124 0.000 1.420 119 W HN 0.074 nan 8.180 nan 0.000 0.519 120 K N 1.993 122.664 120.400 0.452 0.000 2.227 120 K HA 0.690 5.014 4.320 0.005 0.000 0.280 120 K C -0.328 176.322 176.600 0.083 0.000 1.041 120 K CA -0.006 56.333 56.287 0.087 0.000 0.905 120 K CB 0.651 33.094 32.500 -0.093 0.000 1.068 120 K HN 0.545 nan 8.250 nan 0.000 0.470 121 A N 4.051 126.901 122.820 0.050 0.000 2.483 121 A HA 0.669 4.992 4.320 0.005 0.000 0.286 121 A C -1.324 176.266 177.584 0.011 0.000 1.207 121 A CA -0.902 51.169 52.037 0.057 0.000 0.764 121 A CB 1.434 20.495 19.000 0.101 0.000 1.341 121 A HN 0.797 nan 8.150 nan 0.000 0.428 122 R N 0.259 120.767 120.500 0.013 0.000 2.575 122 R HA 0.522 4.865 4.340 0.005 0.000 0.293 122 R C -0.939 175.369 176.300 0.014 0.000 0.983 122 R CA -0.155 55.948 56.100 0.005 0.000 0.887 122 R CB 1.760 32.057 30.300 -0.006 0.000 1.184 122 R HN 0.773 nan 8.270 nan 0.000 0.445 123 S N 3.992 119.706 115.700 0.025 0.000 2.481 123 S HA 0.119 4.593 4.470 0.005 0.000 0.276 123 S C 1.133 175.743 174.600 0.016 0.000 1.247 123 S CA -0.616 57.602 58.200 0.030 0.000 1.053 123 S CB 0.587 63.819 63.200 0.053 0.000 0.925 123 S HN 0.587 nan 8.310 nan 0.000 0.491 124 L N 5.160 126.389 121.223 0.009 0.000 2.456 124 L HA 0.103 4.446 4.340 0.005 0.000 0.224 124 L C 2.125 179.001 176.870 0.010 0.000 1.148 124 L CA 1.627 56.471 54.840 0.005 0.000 0.825 124 L CB -1.273 40.785 42.059 -0.001 0.000 0.937 124 L HN 0.815 nan 8.230 nan 0.000 0.450 125 A N -0.536 122.295 122.820 0.018 0.000 1.908 125 A HA -0.060 4.263 4.320 0.005 0.000 0.217 125 A C 2.158 179.753 177.584 0.019 0.000 1.378 125 A CA 1.257 53.306 52.037 0.020 0.000 0.613 125 A CB -1.055 17.963 19.000 0.030 0.000 1.053 125 A HN 0.380 nan 8.150 nan 0.000 0.484 126 T N -3.981 110.587 114.554 0.024 0.000 3.160 126 T HA 0.087 4.440 4.350 0.005 0.000 0.257 126 T C 0.796 175.505 174.700 0.014 0.000 1.147 126 T CA 0.613 62.724 62.100 0.019 0.000 1.064 126 T CB -0.099 68.783 68.868 0.024 0.000 0.949 126 T HN 0.370 nan 8.240 nan 0.000 0.526 127 R N -0.534 119.974 120.500 0.013 0.000 4.000 127 R HA -0.120 4.223 4.340 0.005 0.000 0.348 127 R C 0.109 176.412 176.300 0.005 0.000 1.204 127 R CA 1.030 57.134 56.100 0.007 0.000 0.987 127 R CB -1.798 28.504 30.300 0.003 0.000 1.446 127 R HN 0.519 nan 8.270 nan 0.000 0.555 128 K N 2.217 122.623 120.400 0.011 0.000 2.154 128 K HA 0.213 4.536 4.320 0.005 0.000 0.264 128 K C -0.111 176.490 176.600 0.002 0.000 1.008 128 K CA 0.184 56.475 56.287 0.005 0.000 0.937 128 K CB 0.666 33.173 32.500 0.013 0.000 1.002 128 K HN 0.131 nan 8.250 nan 0.000 0.469 129 E N 0.715 120.903 120.200 -0.021 0.000 2.227 129 E HA 0.713 5.067 4.350 0.005 0.000 0.268 129 E C -0.463 176.090 176.600 -0.078 0.000 0.907 129 E CA -1.124 55.247 56.400 -0.047 0.000 0.786 129 E CB 1.875 31.533 29.700 -0.070 0.000 1.191 129 E HN 0.746 nan 8.360 nan 0.000 0.411 130 G N 0.818 109.553 108.800 -0.109 0.000 2.441 130 G HA2 0.275 4.239 3.960 0.005 0.000 0.294 130 G HA3 0.275 4.239 3.960 0.005 0.000 0.294 130 G C -1.981 172.832 174.900 -0.144 0.000 1.393 130 G CA -0.829 44.183 45.100 -0.147 0.000 0.796 130 G HN 0.295 nan 8.290 nan 0.000 0.494 131 Y N 0.090 120.510 120.300 0.199 0.000 2.310 131 Y HA 0.660 5.213 4.550 0.005 0.000 0.326 131 Y C 1.121 177.303 175.900 0.470 0.000 1.151 131 Y CA -0.412 57.881 58.100 0.321 0.000 1.195 131 Y CB 1.386 40.001 38.460 0.260 0.000 1.210 131 Y HN 0.616 nan 8.280 nan 0.000 0.483 132 I N 0.215 121.139 120.570 0.589 0.000 2.934 132 I HA 0.679 4.852 4.170 0.005 0.000 0.306 132 I C -3.096 172.946 176.117 -0.125 0.000 1.110 132 I CA -3.261 58.218 61.300 0.298 0.000 1.019 132 I CB 2.650 40.812 38.000 0.270 0.000 1.227 132 I HN 0.241 nan 8.210 nan 0.000 0.434 133 P HA 0.136 nan 4.420 nan 0.000 0.276 133 P C 0.612 177.538 177.300 -0.624 0.000 1.253 133 P CA -0.213 62.279 63.100 -1.013 0.000 0.766 133 P CB 1.130 32.051 31.700 -1.297 0.000 0.845 134 S N 2.735 117.978 115.700 -0.761 0.000 2.442 134 S HA -0.180 4.293 4.470 0.005 0.000 0.236 134 S C 1.375 175.589 174.600 -0.645 0.000 1.007 134 S CA 1.045 58.589 58.200 -1.094 0.000 0.965 134 S CB -0.895 61.389 63.200 -1.526 0.000 0.773 134 S HN 0.521 nan 8.310 nan 0.000 0.504 135 N N -0.054 118.450 118.700 -0.326 0.000 2.461 135 N HA -0.054 4.689 4.740 0.005 0.000 0.188 135 N C 0.452 176.005 175.510 0.072 0.000 1.134 135 N CA 0.263 53.243 53.050 -0.117 0.000 0.878 135 N CB -0.522 37.931 38.487 -0.056 0.000 0.972 135 N HN 0.464 nan 8.380 nan 0.000 0.456 136 Y N 0.848 121.057 120.300 -0.153 0.000 2.457 136 Y HA 0.234 4.787 4.550 0.006 0.000 0.263 136 Y C 1.119 176.956 175.900 -0.105 0.000 1.164 136 Y CA -0.583 57.559 58.100 0.070 0.000 1.274 136 Y CB 0.366 38.944 38.460 0.196 0.000 1.097 136 Y HN 0.024 nan 8.280 nan 0.000 0.523 137 V N -2.749 117.096 119.914 -0.115 0.000 3.141 137 V HA 1.042 5.165 4.120 0.005 0.000 0.312 137 V C -0.607 175.378 176.094 -0.181 0.000 1.157 137 V CA -1.090 61.089 62.300 -0.202 0.000 1.041 137 V CB 1.520 33.197 31.823 -0.242 0.000 1.071 137 V HN -0.083 nan 8.190 nan 0.000 0.441 138 A N 1.294 124.030 122.820 -0.139 0.000 2.601 138 A HA 0.767 5.090 4.320 0.005 0.000 0.291 138 A C -0.455 177.097 177.584 -0.053 0.000 1.075 138 A CA -0.919 51.065 52.037 -0.088 0.000 0.671 138 A CB 1.515 20.444 19.000 -0.120 0.000 1.277 138 A HN 1.162 nan 8.150 nan 0.000 0.417 139 R N 0.764 121.252 120.500 -0.020 0.000 2.698 139 R HA 0.253 4.597 4.340 0.005 0.000 0.266 139 R C -0.330 175.942 176.300 -0.048 0.000 1.026 139 R CA 0.154 56.245 56.100 -0.014 0.000 1.102 139 R CB 0.137 30.435 30.300 -0.003 0.000 0.978 139 R HN 0.543 nan 8.270 nan 0.000 0.436 140 V N 4.055 123.944 119.914 -0.041 0.000 2.763 140 V HA -0.104 4.019 4.120 0.005 0.000 0.306 140 V C 1.278 177.338 176.094 -0.057 0.000 1.059 140 V CA 1.253 63.521 62.300 -0.053 0.000 1.138 140 V CB 0.595 32.395 31.823 -0.038 0.000 0.940 140 V HN 1.107 nan 8.190 nan 0.000 0.489 141 D N 1.657 122.014 120.400 -0.071 0.000 3.059 141 D HA -0.193 4.451 4.640 0.005 0.000 0.222 141 D C 0.787 177.031 176.300 -0.093 0.000 1.185 141 D CA 1.197 55.154 54.000 -0.073 0.000 0.904 141 D CB -0.744 40.031 40.800 -0.042 0.000 1.122 141 D HN 0.963 nan 8.370 nan 0.000 0.410 142 S N -1.288 114.348 115.700 -0.107 0.000 2.606 142 S HA 0.149 4.623 4.470 0.005 0.000 0.257 142 S C 1.340 175.809 174.600 -0.218 0.000 1.327 142 S CA -0.292 57.831 58.200 -0.128 0.000 0.984 142 S CB 0.996 64.134 63.200 -0.103 0.000 0.941 142 S HN 0.208 nan 8.310 nan 0.000 0.576 143 L N 0.513 121.554 121.223 -0.303 0.000 2.376 143 L HA 0.130 4.473 4.340 0.005 0.000 0.219 143 L C 1.937 178.484 176.870 -0.537 0.000 1.133 143 L CA 1.610 56.111 54.840 -0.565 0.000 0.816 143 L CB -1.184 40.345 42.059 -0.883 0.000 0.933 143 L HN 0.772 nan 8.230 nan 0.000 0.449 144 E N -1.598 118.437 120.200 -0.275 0.000 2.482 144 E HA -0.071 4.283 4.350 0.005 0.000 0.196 144 E C 1.860 178.314 176.600 -0.243 0.000 1.047 144 E CA 0.946 57.265 56.400 -0.134 0.000 0.869 144 E CB -0.305 29.349 29.700 -0.077 0.000 0.836 144 E HN 0.577 nan 8.360 nan 0.000 0.520 145 T N -1.816 112.565 114.554 -0.287 0.000 3.100 145 T HA 0.045 4.398 4.350 0.005 0.000 0.253 145 T C 0.667 175.154 174.700 -0.354 0.000 1.118 145 T CA -0.110 61.815 62.100 -0.292 0.000 1.058 145 T CB 0.140 68.872 68.868 -0.227 0.000 0.953 145 T HN -0.155 nan 8.240 nan 0.000 0.515 146 E N 2.184 122.084 120.200 -0.500 0.000 2.313 146 E HA 0.145 4.498 4.350 0.005 0.000 0.272 146 E C 1.183 177.385 176.600 -0.663 0.000 1.038 146 E CA -0.212 55.747 56.400 -0.735 0.000 0.863 146 E CB 1.298 30.100 29.700 -1.497 0.000 1.060 146 E HN 0.733 nan 8.360 nan 0.000 0.402 147 E N 2.704 122.588 120.200 -0.526 0.000 2.204 147 E HA -0.133 4.221 4.350 0.005 0.000 0.194 147 E C 1.193 177.654 176.600 -0.232 0.000 0.989 147 E CA 0.885 57.104 56.400 -0.301 0.000 0.824 147 E CB -0.210 29.431 29.700 -0.098 0.000 0.756 147 E HN 0.707 nan 8.360 nan 0.000 0.477 148 W N 0.038 121.333 121.300 -0.008 0.000 3.290 148 W HA 0.339 4.999 4.660 0.000 0.000 0.287 148 W C -0.219 176.403 176.519 0.172 0.000 1.288 148 W CA -0.868 56.485 57.345 0.014 0.000 1.725 148 W CB -0.465 29.068 29.460 0.122 0.000 1.103 148 W HN -0.155 nan 8.180 nan 0.000 0.670 149 F N 1.902 121.697 119.950 -0.258 0.000 2.420 149 F HA 0.495 5.025 4.527 0.006 0.000 0.342 149 F C -1.208 174.503 175.800 -0.148 0.000 1.113 149 F CA -1.912 56.038 58.000 -0.083 0.000 1.059 149 F CB 0.834 39.591 39.000 -0.405 0.000 1.128 149 F HN -0.319 nan 8.300 nan 0.000 0.475 150 F N 5.631 125.130 119.950 -0.752 0.000 2.430 150 F HA 0.338 4.868 4.527 0.005 0.000 0.362 150 F C 0.015 175.433 175.800 -0.636 0.000 1.103 150 F CA -0.956 56.749 58.000 -0.491 0.000 1.045 150 F CB 1.183 40.006 39.000 -0.296 0.000 1.276 150 F HN 0.338 nan 8.300 nan 0.000 0.444 151 K N 1.594 121.839 120.400 -0.257 0.000 2.350 151 K HA 0.428 4.751 4.320 0.005 0.000 0.279 151 K C 1.161 177.751 176.600 -0.015 0.000 1.027 151 K CA 0.694 56.958 56.287 -0.039 0.000 0.969 151 K CB 0.676 33.274 32.500 0.164 0.000 0.954 151 K HN 0.867 nan 8.250 nan 0.000 0.474 152 G N 3.791 112.601 108.800 0.016 0.000 2.203 152 G HA2 -0.285 3.679 3.960 0.005 0.000 0.263 152 G HA3 -0.285 3.679 3.960 0.005 0.000 0.263 152 G C -0.033 174.851 174.900 -0.028 0.000 1.012 152 G CA 0.566 45.667 45.100 0.001 0.000 0.749 152 G HN 0.665 nan 8.290 nan 0.000 0.512 153 I N 1.632 122.183 120.570 -0.032 0.000 2.359 153 I HA 0.552 4.726 4.170 0.005 0.000 0.294 153 I C 1.015 177.104 176.117 -0.047 0.000 0.987 153 I CA -0.292 60.986 61.300 -0.036 0.000 1.225 153 I CB 1.206 39.198 38.000 -0.013 0.000 1.366 153 I HN 0.327 nan 8.210 nan 0.000 0.466 154 S N 6.843 122.512 115.700 -0.052 0.000 2.624 154 S HA 0.237 4.710 4.470 0.005 0.000 0.263 154 S C 1.258 175.811 174.600 -0.078 0.000 1.287 154 S CA -0.435 57.732 58.200 -0.055 0.000 0.990 154 S CB 1.307 64.482 63.200 -0.041 0.000 0.950 154 S HN 0.872 nan 8.310 nan 0.000 0.561 155 R N 1.030 121.458 120.500 -0.121 0.000 2.080 155 R HA -0.139 4.204 4.340 0.005 0.000 0.236 155 R C 1.620 177.858 176.300 -0.103 0.000 1.137 155 R CA 1.512 57.479 56.100 -0.222 0.000 0.943 155 R CB -0.394 29.702 30.300 -0.340 0.000 0.846 155 R HN 0.601 nan 8.270 nan 0.000 0.431 156 K N 0.814 121.179 120.400 -0.057 0.000 2.063 156 K HA -0.144 4.179 4.320 0.005 0.000 0.208 156 K C 1.772 178.372 176.600 -0.001 0.000 1.048 156 K CA 1.619 57.903 56.287 -0.006 0.000 0.928 156 K CB -0.483 32.020 32.500 0.003 0.000 0.713 156 K HN 0.383 nan 8.250 nan 0.000 0.442 157 D N 0.584 120.973 120.400 -0.018 0.000 2.178 157 D HA -0.060 4.583 4.640 0.005 0.000 0.202 157 D C 1.788 178.066 176.300 -0.037 0.000 0.974 157 D CA 1.042 55.027 54.000 -0.024 0.000 0.841 157 D CB -0.007 40.771 40.800 -0.037 0.000 0.953 157 D HN 0.147 nan 8.370 nan 0.000 0.478 158 A N 1.348 124.144 122.820 -0.040 0.000 1.940 158 A HA -0.223 4.101 4.320 0.005 0.000 0.219 158 A C 2.050 179.621 177.584 -0.022 0.000 1.176 158 A CA 1.445 53.445 52.037 -0.061 0.000 0.631 158 A CB -0.444 18.548 19.000 -0.013 0.000 0.814 158 A HN 0.245 nan 8.150 nan 0.000 0.446 159 E N -0.340 119.888 120.200 0.047 0.000 2.047 159 E HA -0.191 4.162 4.350 0.005 0.000 0.191 159 E C 2.289 178.883 176.600 -0.011 0.000 0.987 159 E CA 1.179 57.600 56.400 0.035 0.000 0.799 159 E CB -0.242 29.504 29.700 0.076 0.000 0.752 159 E HN 0.572 nan 8.360 nan 0.000 0.449 160 R N 0.984 121.478 120.500 -0.010 0.000 2.081 160 R HA -0.157 4.186 4.340 0.005 0.000 0.235 160 R C 2.440 178.725 176.300 -0.025 0.000 1.131 160 R CA 1.488 57.580 56.100 -0.015 0.000 0.960 160 R CB -0.200 30.097 30.300 -0.004 0.000 0.856 160 R HN 0.240 nan 8.270 nan 0.000 0.436 161 Q N 0.368 120.141 119.800 -0.046 0.000 2.083 161 Q HA -0.060 4.283 4.340 0.005 0.000 0.198 161 Q C 2.206 178.162 176.000 -0.074 0.000 0.969 161 Q CA 1.042 56.809 55.803 -0.060 0.000 0.838 161 Q CB -0.005 28.680 28.738 -0.088 0.000 0.900 161 Q HN 0.330 nan 8.270 nan 0.000 0.436 162 L N 0.314 121.479 121.223 -0.097 0.000 2.141 162 L HA -0.163 4.181 4.340 0.005 0.000 0.209 162 L C 1.979 178.825 176.870 -0.041 0.000 1.094 162 L CA 0.802 55.591 54.840 -0.086 0.000 0.763 162 L CB -0.121 41.883 42.059 -0.092 0.000 0.908 162 L HN 0.260 nan 8.230 nan 0.000 0.437 163 L N -0.602 120.603 121.223 -0.031 0.000 2.492 163 L HA 0.111 4.454 4.340 0.005 0.000 0.223 163 L C 1.380 178.248 176.870 -0.004 0.000 1.132 163 L CA -0.498 54.334 54.840 -0.014 0.000 0.850 163 L CB -0.396 41.653 42.059 -0.017 0.000 0.966 163 L HN 0.120 nan 8.230 nan 0.000 0.454 164 A N 0.716 123.532 122.820 -0.008 0.000 2.483 164 A HA 0.287 4.610 4.320 0.005 0.000 0.238 164 A C -2.164 175.425 177.584 0.008 0.000 1.070 164 A CA -0.896 51.143 52.037 0.003 0.000 0.770 164 A CB -0.476 18.524 19.000 0.000 0.000 1.008 164 A HN -0.032 nan 8.150 nan 0.000 0.497 165 P HA 0.335 nan 4.420 nan 0.000 0.268 165 P C 0.958 178.268 177.300 0.015 0.000 1.204 165 P CA 1.589 64.700 63.100 0.018 0.000 0.768 165 P CB 0.802 32.516 31.700 0.024 0.000 0.842 166 G N 1.525 110.333 108.800 0.014 0.000 2.284 166 G HA2 -0.161 3.802 3.960 0.005 0.000 0.201 166 G HA3 -0.161 3.802 3.960 0.005 0.000 0.201 166 G C 0.279 175.188 174.900 0.015 0.000 0.998 166 G CA -0.485 44.624 45.100 0.015 0.000 0.651 166 G HN 0.525 nan 8.290 nan 0.000 0.489 167 N N 0.764 119.471 118.700 0.011 0.000 2.476 167 N HA 0.809 5.552 4.740 0.005 0.000 0.276 167 N C 0.544 176.064 175.510 0.016 0.000 1.204 167 N CA 0.467 53.524 53.050 0.012 0.000 0.974 167 N CB 1.098 39.585 38.487 -0.000 0.000 1.204 167 N HN 0.676 nan 8.380 nan 0.000 0.543 168 M N -1.261 118.354 119.600 0.024 0.000 2.744 168 M HA 0.417 4.900 4.480 0.005 0.000 0.283 168 M C -0.775 175.545 176.300 0.033 0.000 1.275 168 M CA -0.961 54.352 55.300 0.022 0.000 0.796 168 M CB 1.349 33.962 32.600 0.022 0.000 1.739 168 M HN 0.100 nan 8.290 nan 0.000 0.454 169 L N 2.377 123.613 121.223 0.023 0.000 2.601 169 L HA 0.196 4.539 4.340 0.005 0.000 0.277 169 L C 0.957 177.855 176.870 0.047 0.000 1.219 169 L CA 2.879 57.738 54.840 0.032 0.000 0.915 169 L CB -0.092 41.973 42.059 0.009 0.000 1.160 169 L HN 1.151 nan 8.230 nan 0.000 0.494 170 G N 3.296 112.130 108.800 0.057 0.000 2.195 170 G HA2 -0.254 3.709 3.960 0.005 0.000 0.246 170 G HA3 -0.254 3.709 3.960 0.005 0.000 0.246 170 G C 0.520 175.515 174.900 0.158 0.000 0.984 170 G CA 0.325 45.467 45.100 0.070 0.000 0.633 170 G HN 0.692 nan 8.290 nan 0.000 0.525 171 S N 0.902 116.688 115.700 0.143 0.000 2.552 171 S HA 0.570 5.043 4.470 0.005 0.000 0.289 171 S C 0.034 174.769 174.600 0.226 0.000 1.304 171 S CA 0.772 59.075 58.200 0.172 0.000 1.063 171 S CB 0.306 63.541 63.200 0.057 0.000 0.848 171 S HN 1.308 nan 8.310 nan 0.000 0.499 172 F N 0.223 120.165 119.950 -0.013 0.000 2.824 172 F HA 0.871 5.401 4.527 0.004 0.000 0.330 172 F C -0.859 174.918 175.800 -0.038 0.000 1.175 172 F CA -1.776 56.205 58.000 -0.032 0.000 0.974 172 F CB 1.264 40.257 39.000 -0.011 0.000 1.430 172 F HN 0.548 nan 8.300 nan 0.000 0.507 173 M N 1.510 121.071 119.600 -0.066 0.000 2.523 173 M HA 0.602 5.085 4.480 0.005 0.000 0.287 173 M C -2.594 173.822 176.300 0.194 0.000 1.160 173 M CA -0.700 54.525 55.300 -0.124 0.000 0.902 173 M CB 2.316 34.532 32.600 -0.641 0.000 1.752 173 M HN 0.501 nan 8.290 nan 0.000 0.504 174 I N 3.329 124.102 120.570 0.339 0.000 2.377 174 I HA 0.655 4.829 4.170 0.005 0.000 0.293 174 I C -0.203 175.966 176.117 0.087 0.000 0.987 174 I CA -0.214 61.296 61.300 0.350 0.000 1.185 174 I CB 1.574 39.939 38.000 0.608 0.000 1.341 174 I HN 0.918 nan 8.210 nan 0.000 0.455 175 R N 3.171 123.710 120.500 0.066 0.000 2.817 175 R HA 0.553 4.896 4.340 0.005 0.000 0.268 175 R C -1.296 175.119 176.300 0.192 0.000 1.027 175 R CA -0.951 55.059 56.100 -0.150 0.000 0.928 175 R CB 1.394 31.639 30.300 -0.091 0.000 1.228 175 R HN 0.307 nan 8.270 nan 0.000 0.469 176 D N 1.179 121.679 120.400 0.166 0.000 2.424 176 D HA 0.016 4.660 4.640 0.005 0.000 0.244 176 D C -0.364 175.990 176.300 0.090 0.000 1.134 176 D CA 0.376 54.519 54.000 0.238 0.000 0.881 176 D CB 1.575 42.487 40.800 0.187 0.000 1.191 176 D HN 0.387 nan 8.370 nan 0.000 0.445 177 S N 1.215 116.933 115.700 0.030 0.000 2.528 177 S HA 0.021 4.494 4.470 0.005 0.000 0.277 177 S C 1.093 175.683 174.600 -0.017 0.000 1.297 177 S CA -0.341 57.860 58.200 0.002 0.000 1.052 177 S CB 0.762 63.955 63.200 -0.011 0.000 0.917 177 S HN 0.283 nan 8.310 nan 0.000 0.492 178 E N 2.479 122.663 120.200 -0.027 0.000 2.170 178 E HA -0.044 4.310 4.350 0.005 0.000 0.191 178 E C 1.522 178.108 176.600 -0.023 0.000 0.981 178 E CA 0.942 57.327 56.400 -0.025 0.000 0.830 178 E CB 0.024 29.701 29.700 -0.038 0.000 0.775 178 E HN 0.703 nan 8.360 nan 0.000 0.470 179 T N 0.270 114.807 114.554 -0.028 0.000 2.809 179 T HA -0.030 4.323 4.350 0.005 0.000 0.260 179 T C 0.972 175.663 174.700 -0.014 0.000 1.039 179 T CA 0.954 63.041 62.100 -0.021 0.000 1.141 179 T CB 0.098 68.951 68.868 -0.025 0.000 0.869 179 T HN -0.019 nan 8.240 nan 0.000 0.437 180 T N 3.611 118.155 114.554 -0.017 0.000 3.149 180 T HA 0.257 4.610 4.350 0.005 0.000 0.373 180 T C -0.269 174.412 174.700 -0.033 0.000 1.364 180 T CA -0.753 61.337 62.100 -0.017 0.000 1.110 180 T CB 0.623 69.485 68.868 -0.010 0.000 1.127 180 T HN -0.012 nan 8.240 nan 0.000 0.576 181 K N 1.579 121.964 120.400 -0.025 0.000 2.550 181 K HA 0.163 4.486 4.320 0.005 0.000 0.280 181 K C 1.557 178.124 176.600 -0.055 0.000 0.987 181 K CA 1.093 57.361 56.287 -0.031 0.000 1.048 181 K CB 0.140 32.633 32.500 -0.011 0.000 0.879 181 K HN 0.887 nan 8.250 nan 0.000 0.491 182 G N 1.757 110.503 108.800 -0.090 0.000 2.320 182 G HA2 -0.291 3.672 3.960 0.005 0.000 0.242 182 G HA3 -0.291 3.672 3.960 0.005 0.000 0.242 182 G C 0.492 175.209 174.900 -0.305 0.000 1.033 182 G CA 0.515 45.538 45.100 -0.129 0.000 0.620 182 G HN 0.564 nan 8.290 nan 0.000 0.517 183 S N -0.616 114.919 115.700 -0.275 0.000 2.666 183 S HA 0.811 5.284 4.470 0.005 0.000 0.279 183 S C -0.354 173.894 174.600 -0.588 0.000 1.149 183 S CA -0.190 57.813 58.200 -0.329 0.000 1.020 183 S CB 0.718 63.882 63.200 -0.060 0.000 1.127 183 S HN 0.392 nan 8.310 nan 0.000 0.537 184 Y N -0.265 120.129 120.300 0.156 0.000 2.633 184 Y HA 0.632 5.186 4.550 0.008 0.000 0.339 184 Y C 0.158 176.128 175.900 0.115 0.000 1.045 184 Y CA -0.782 57.412 58.100 0.157 0.000 1.098 184 Y CB 1.659 40.223 38.460 0.174 0.000 1.296 184 Y HN 0.474 nan 8.280 nan 0.000 0.494 185 S N 1.124 117.000 115.700 0.294 0.000 2.564 185 S HA 0.608 5.081 4.470 0.005 0.000 0.274 185 S C -2.017 172.709 174.600 0.211 0.000 1.124 185 S CA -0.619 57.698 58.200 0.196 0.000 0.869 185 S CB 2.107 65.378 63.200 0.119 0.000 1.105 185 S HN 0.484 nan 8.310 nan 0.000 0.472 186 L N 2.122 123.468 121.223 0.205 0.000 2.322 186 L HA 0.760 5.103 4.340 0.005 0.000 0.281 186 L C -0.758 176.265 176.870 0.254 0.000 1.014 186 L CA 0.153 55.113 54.840 0.200 0.000 0.815 186 L CB 1.614 43.726 42.059 0.087 0.000 1.247 186 L HN 0.592 nan 8.230 nan 0.000 0.421 187 S N 3.765 119.596 115.700 0.219 0.000 2.478 187 S HA 0.824 5.297 4.470 0.005 0.000 0.312 187 S C -0.994 173.671 174.600 0.109 0.000 1.094 187 S CA -0.558 57.736 58.200 0.155 0.000 1.081 187 S CB 1.627 64.926 63.200 0.165 0.000 1.007 187 S HN 0.442 nan 8.310 nan 0.000 0.475 188 V N 3.211 123.153 119.914 0.048 0.000 2.709 188 V HA 0.500 4.623 4.120 0.005 0.000 0.308 188 V C 0.064 176.164 176.094 0.009 0.000 1.062 188 V CA -1.056 61.286 62.300 0.070 0.000 0.901 188 V CB 1.829 33.695 31.823 0.072 0.000 1.003 188 V HN 0.823 nan 8.190 nan 0.000 0.425 189 R N 2.258 122.775 120.500 0.028 0.000 2.389 189 R HA 0.421 4.764 4.340 0.005 0.000 0.295 189 R C -0.785 175.536 176.300 0.034 0.000 1.075 189 R CA 0.088 56.196 56.100 0.013 0.000 1.005 189 R CB 0.653 30.968 30.300 0.025 0.000 0.987 189 R HN 0.925 nan 8.270 nan 0.000 0.452 190 D N 1.725 122.144 120.400 0.032 0.000 2.614 190 D HA 0.361 5.005 4.640 0.005 0.000 0.264 190 D C -2.008 174.366 176.300 0.123 0.000 1.092 190 D CA -0.425 53.612 54.000 0.062 0.000 1.071 190 D CB 1.008 41.822 40.800 0.024 0.000 1.443 190 D HN 0.411 nan 8.370 nan 0.000 0.528 191 Y N 0.494 120.785 120.300 -0.015 0.000 2.474 191 Y HA 0.421 4.974 4.550 0.005 0.000 0.326 191 Y C -2.275 173.618 175.900 -0.013 0.000 1.160 191 Y CA -0.733 57.358 58.100 -0.016 0.000 1.056 191 Y CB 1.393 39.847 38.460 -0.011 0.000 1.330 191 Y HN 0.531 nan 8.280 nan 0.000 0.447 192 D N 5.778 125.681 120.400 -0.828 0.000 2.753 192 D HA 0.427 5.070 4.640 0.005 0.000 0.224 192 D C -2.676 173.168 176.300 -0.759 0.000 1.213 192 D CA -1.895 51.792 54.000 -0.520 0.000 0.833 192 D CB 2.657 43.323 40.800 -0.223 0.000 1.607 192 D HN 0.237 nan 8.370 nan 0.000 0.463 193 P HA -0.235 nan 4.420 nan 0.000 0.219 193 P C 1.149 178.344 177.300 -0.176 0.000 1.146 193 P CA 0.992 63.981 63.100 -0.186 0.000 0.808 193 P CB 0.470 32.161 31.700 -0.014 0.000 0.779 194 R N 0.245 120.643 120.500 -0.170 0.000 2.062 194 R HA -0.048 4.295 4.340 0.005 0.000 0.229 194 R C 2.351 178.564 176.300 -0.144 0.000 1.128 194 R CA 1.407 57.433 56.100 -0.124 0.000 0.960 194 R CB -0.166 30.078 30.300 -0.094 0.000 0.855 194 R HN 0.173 nan 8.270 nan 0.000 0.432 195 Q N -0.883 118.800 119.800 -0.194 0.000 2.378 195 Q HA 0.214 4.557 4.340 0.005 0.000 0.216 195 Q C 0.629 176.500 176.000 -0.215 0.000 0.892 195 Q CA 0.254 55.950 55.803 -0.179 0.000 0.931 195 Q CB 1.420 30.065 28.738 -0.155 0.000 1.086 195 Q HN 0.527 nan 8.270 nan 0.000 0.528 196 G N 1.892 110.472 108.800 -0.368 0.000 2.512 196 G HA2 -0.216 3.747 3.960 0.005 0.000 0.240 196 G HA3 -0.216 3.747 3.960 0.005 0.000 0.240 196 G C -0.991 173.744 174.900 -0.275 0.000 1.246 196 G CA -0.379 44.497 45.100 -0.373 0.000 0.919 196 G HN 0.245 nan 8.290 nan 0.000 0.577 197 D N 2.080 122.496 120.400 0.027 0.000 2.425 197 D HA 0.493 5.136 4.640 0.005 0.000 0.247 197 D C 1.019 177.311 176.300 -0.014 0.000 1.147 197 D CA 1.449 55.505 54.000 0.092 0.000 0.879 197 D CB 1.047 41.914 40.800 0.113 0.000 1.179 197 D HN 0.939 nan 8.370 nan 0.000 0.456 198 T N -2.123 112.418 114.554 -0.022 0.000 2.812 198 T HA 0.601 4.955 4.350 0.005 0.000 0.294 198 T C -0.765 173.894 174.700 -0.068 0.000 1.159 198 T CA -0.849 61.216 62.100 -0.059 0.000 1.008 198 T CB 1.363 70.179 68.868 -0.086 0.000 1.289 198 T HN 0.032 nan 8.240 nan 0.000 0.514 199 V N 2.023 121.865 119.914 -0.120 0.000 2.483 199 V HA 0.573 4.696 4.120 0.005 0.000 0.297 199 V C -0.621 175.250 176.094 -0.372 0.000 1.027 199 V CA -0.923 61.253 62.300 -0.207 0.000 0.855 199 V CB 1.729 33.429 31.823 -0.205 0.000 0.995 199 V HN 0.798 nan 8.190 nan 0.000 0.424 200 K N 3.504 123.704 120.400 -0.333 0.000 2.138 200 K HA 0.586 4.909 4.320 0.005 0.000 0.263 200 K C -0.714 175.584 176.600 -0.503 0.000 0.965 200 K CA -0.595 55.464 56.287 -0.380 0.000 0.868 200 K CB 1.371 33.755 32.500 -0.194 0.000 1.083 200 K HN 0.660 nan 8.250 nan 0.000 0.443 201 H N 2.020 120.944 119.070 -0.242 0.000 2.489 201 H HA 0.340 4.899 4.556 0.005 0.000 0.343 201 H C -0.783 174.342 175.328 -0.338 0.000 1.086 201 H CA -0.438 55.518 56.048 -0.153 0.000 1.198 201 H CB 1.082 30.786 29.762 -0.096 0.000 1.490 201 H HN 0.408 nan 8.280 nan 0.000 0.504 202 Y N 0.856 121.195 120.300 0.065 0.000 2.409 202 Y HA 0.248 4.802 4.550 0.007 0.000 0.343 202 Y C 0.478 176.385 175.900 0.010 0.000 0.973 202 Y CA -0.934 57.166 58.100 0.000 0.000 1.064 202 Y CB 1.666 40.079 38.460 -0.079 0.000 1.207 202 Y HN 0.304 nan 8.280 nan 0.000 0.452 203 K N 3.898 124.371 120.400 0.123 0.000 2.322 203 K HA 0.411 4.734 4.320 0.005 0.000 0.283 203 K C -0.790 175.840 176.600 0.051 0.000 1.042 203 K CA -0.043 56.286 56.287 0.070 0.000 0.958 203 K CB 0.806 33.317 32.500 0.019 0.000 0.984 203 K HN 0.577 nan 8.250 nan 0.000 0.473 204 I N 3.595 124.216 120.570 0.086 0.000 2.328 204 I HA 0.219 4.392 4.170 0.005 0.000 0.287 204 I C 0.240 176.417 176.117 0.100 0.000 1.012 204 I CA -0.614 60.746 61.300 0.100 0.000 1.195 204 I CB 1.154 39.275 38.000 0.203 0.000 1.350 204 I HN 0.393 nan 8.210 nan 0.000 0.464 205 R N 3.768 124.211 120.500 -0.094 0.000 2.308 205 R HA 0.342 4.685 4.340 0.005 0.000 0.305 205 R C -0.500 175.909 176.300 0.183 0.000 1.053 205 R CA -0.177 55.889 56.100 -0.056 0.000 0.957 205 R CB 1.011 31.107 30.300 -0.340 0.000 1.022 205 R HN 0.483 nan 8.270 nan 0.000 0.461 206 T N 5.741 120.425 114.554 0.216 0.000 2.727 206 T HA 0.230 4.583 4.350 0.005 0.000 0.298 206 T C -0.175 174.573 174.700 0.080 0.000 0.942 206 T CA -0.572 61.642 62.100 0.191 0.000 0.997 206 T CB 0.380 69.394 68.868 0.242 0.000 0.917 206 T HN 0.176 nan 8.240 nan 0.000 0.487 207 L N 4.484 125.714 121.223 0.012 0.000 2.331 207 L HA 0.281 4.625 4.340 0.005 0.000 0.278 207 L C 0.721 177.568 176.870 -0.038 0.000 1.106 207 L CA -0.610 54.243 54.840 0.021 0.000 0.824 207 L CB -0.010 42.053 42.059 0.008 0.000 1.142 207 L HN 0.732 nan 8.230 nan 0.000 0.443 208 D N 2.514 122.911 120.400 -0.006 0.000 2.443 208 D HA 0.028 4.672 4.640 0.005 0.000 0.239 208 D C 0.331 176.613 176.300 -0.030 0.000 1.136 208 D CA -0.167 53.826 54.000 -0.012 0.000 0.879 208 D CB 0.187 40.989 40.800 0.003 0.000 1.195 208 D HN 0.523 nan 8.370 nan 0.000 0.443 209 N N 0.857 119.539 118.700 -0.031 0.000 2.862 209 N HA -0.098 4.645 4.740 0.005 0.000 0.248 209 N C 0.451 175.927 175.510 -0.057 0.000 1.116 209 N CA 1.037 54.067 53.050 -0.033 0.000 0.727 209 N CB -1.669 36.801 38.487 -0.027 0.000 1.083 209 N HN 1.267 nan 8.380 nan 0.000 0.555 210 G N -1.187 107.559 108.800 -0.091 0.000 2.750 210 G HA2 0.409 4.372 3.960 0.005 0.000 0.686 210 G HA3 0.409 4.372 3.960 0.005 0.000 0.686 210 G C 0.170 174.948 174.900 -0.204 0.000 1.395 210 G CA 0.281 45.290 45.100 -0.151 0.000 0.918 210 G HN 1.474 nan 8.290 nan 0.000 0.594 211 G N -0.558 108.012 108.800 -0.383 0.000 2.453 211 G HA2 0.595 4.558 3.960 0.005 0.000 0.665 211 G HA3 0.595 4.558 3.960 0.005 0.000 0.665 211 G C -1.018 173.598 174.900 -0.473 0.000 1.411 211 G CA -0.103 44.831 45.100 -0.276 0.000 0.889 211 G HN 1.694 nan 8.290 nan 0.000 0.651 212 F N 0.921 121.033 119.950 0.270 0.000 2.591 212 F HA 0.853 5.382 4.527 0.002 0.000 0.309 212 F C -0.029 176.032 175.800 0.436 0.000 1.098 212 F CA -0.780 57.419 58.000 0.331 0.000 0.937 212 F CB 2.423 41.599 39.000 0.293 0.000 1.250 212 F HN 0.948 nan 8.300 nan 0.000 0.447 213 Y N 0.513 121.037 120.300 0.372 0.000 2.620 213 Y HA 0.648 5.200 4.550 0.004 0.000 0.331 213 Y C -1.153 174.889 175.900 0.237 0.000 1.173 213 Y CA -1.469 56.789 58.100 0.263 0.000 1.076 213 Y CB 0.601 39.107 38.460 0.078 0.000 1.336 213 Y HN 0.451 nan 8.280 nan 0.000 0.459 214 I N 0.717 121.391 120.570 0.174 0.000 3.616 214 I HA 0.165 4.339 4.170 0.005 0.000 0.296 214 I C -0.009 176.200 176.117 0.155 0.000 1.226 214 I CA 0.282 61.597 61.300 0.025 0.000 1.394 214 I CB 0.558 38.540 38.000 -0.030 0.000 1.171 214 I HN 0.522 nan 8.210 nan 0.000 0.442 215 S N 3.068 118.992 115.700 0.375 0.000 2.498 215 S HA 0.280 4.754 4.470 0.005 0.000 0.317 215 S C -1.803 173.067 174.600 0.450 0.000 1.090 215 S CA -1.081 57.336 58.200 0.362 0.000 1.089 215 S CB 1.634 64.981 63.200 0.245 0.000 0.997 215 S HN 0.042 nan 8.310 nan 0.000 0.470 216 P HA -0.142 nan 4.420 nan 0.000 0.229 216 P C 1.021 178.220 177.300 -0.169 0.000 1.150 216 P CA 0.664 63.641 63.100 -0.204 0.000 0.765 216 P CB 0.345 31.986 31.700 -0.097 0.000 0.783 217 R N 0.686 121.169 120.500 -0.028 0.000 2.052 217 R HA 0.063 4.407 4.340 0.005 0.000 0.224 217 R C 0.625 176.866 176.300 -0.098 0.000 1.149 217 R CA 0.926 56.999 56.100 -0.045 0.000 0.962 217 R CB -0.189 30.121 30.300 0.018 0.000 0.856 217 R HN -0.031 nan 8.270 nan 0.000 0.433 218 S N 1.581 117.239 115.700 -0.071 0.000 3.170 218 S HA 0.189 4.662 4.470 0.005 0.000 0.257 218 S C -0.818 173.364 174.600 -0.697 0.000 1.284 218 S CA -0.420 57.630 58.200 -0.250 0.000 0.973 218 S CB 1.341 64.551 63.200 0.016 0.000 1.330 218 S HN 0.244 nan 8.310 nan 0.000 0.493 219 T N 3.143 117.305 114.554 -0.653 0.000 2.922 219 T HA 0.640 4.994 4.350 0.005 0.000 0.285 219 T C -0.447 173.729 174.700 -0.873 0.000 1.005 219 T CA -0.097 61.648 62.100 -0.592 0.000 1.061 219 T CB 0.315 69.000 68.868 -0.306 0.000 1.007 219 T HN 0.301 nan 8.240 nan 0.000 0.502 220 F N -0.289 119.761 119.950 0.168 0.000 2.613 220 F HA 0.388 4.917 4.527 0.004 0.000 0.314 220 F C 1.351 177.250 175.800 0.165 0.000 1.075 220 F CA -1.200 56.889 58.000 0.148 0.000 0.945 220 F CB 1.538 40.643 39.000 0.175 0.000 1.310 220 F HN 0.576 nan 8.300 nan 0.000 0.467 221 S N -1.247 114.649 115.700 0.326 0.000 2.446 221 S HA 0.125 4.598 4.470 0.005 0.000 0.225 221 S C 0.534 175.344 174.600 0.350 0.000 1.016 221 S CA 0.860 59.193 58.200 0.222 0.000 0.943 221 S CB -0.442 62.841 63.200 0.140 0.000 0.786 221 S HN 0.839 nan 8.310 nan 0.000 0.508 222 T N -1.981 112.816 114.554 0.406 0.000 2.883 222 T HA 0.609 4.963 4.350 0.005 0.000 0.301 222 T C 0.683 175.476 174.700 0.155 0.000 1.158 222 T CA -0.909 61.421 62.100 0.383 0.000 1.007 222 T CB 1.077 70.062 68.868 0.195 0.000 1.186 222 T HN 0.010 nan 8.240 nan 0.000 0.499 223 L N 0.507 121.628 121.223 -0.170 0.000 2.079 223 L HA -0.118 4.225 4.340 0.005 0.000 0.210 223 L C 2.997 179.537 176.870 -0.551 0.000 1.081 223 L CA 1.611 56.172 54.840 -0.465 0.000 0.752 223 L CB -0.548 41.159 42.059 -0.587 0.000 0.896 223 L HN 0.782 nan 8.230 nan 0.000 0.433 224 Q N 0.744 120.332 119.800 -0.354 0.000 2.096 224 Q HA -0.247 4.097 4.340 0.005 0.000 0.204 224 Q C 1.950 177.756 176.000 -0.323 0.000 0.982 224 Q CA 1.873 57.475 55.803 -0.334 0.000 0.850 224 Q CB -0.078 28.684 28.738 0.041 0.000 0.901 224 Q HN 0.480 nan 8.270 nan 0.000 0.422 225 E N -0.151 119.914 120.200 -0.226 0.000 2.150 225 E HA -0.141 4.213 4.350 0.005 0.000 0.193 225 E C 2.035 178.222 176.600 -0.690 0.000 0.985 225 E CA 0.896 57.129 56.400 -0.280 0.000 0.814 225 E CB -0.235 29.422 29.700 -0.072 0.000 0.752 225 E HN 0.432 nan 8.360 nan 0.000 0.466 226 L N 0.829 121.596 121.223 -0.760 0.000 2.017 226 L HA -0.192 4.152 4.340 0.005 0.000 0.208 226 L C 2.273 178.755 176.870 -0.645 0.000 1.073 226 L CA 1.061 55.262 54.840 -1.065 0.000 0.745 226 L CB -0.095 41.791 42.059 -0.288 0.000 0.894 226 L HN 0.005 nan 8.230 nan 0.000 0.432 227 V N 0.264 119.846 119.914 -0.553 0.000 2.261 227 V HA -0.300 3.823 4.120 0.005 0.000 0.246 227 V C 2.240 178.108 176.094 -0.377 0.000 1.047 227 V CA 2.156 64.157 62.300 -0.499 0.000 1.015 227 V CB -0.779 30.657 31.823 -0.645 0.000 0.642 227 V HN 0.508 nan 8.190 nan 0.000 0.446 228 D N -1.115 119.089 120.400 -0.326 0.000 2.158 228 D HA -0.233 4.410 4.640 0.005 0.000 0.197 228 D C 1.896 178.091 176.300 -0.175 0.000 0.995 228 D CA 2.031 55.909 54.000 -0.203 0.000 0.846 228 D CB -0.284 40.422 40.800 -0.157 0.000 0.941 228 D HN 0.717 nan 8.370 nan 0.000 0.456 229 H N -0.510 118.297 119.070 -0.438 0.000 2.253 229 H HA -0.171 4.389 4.556 0.007 0.000 0.299 229 H C 1.771 176.881 175.328 -0.363 0.000 1.064 229 H CA 1.180 56.970 56.048 -0.430 0.000 1.264 229 H CB -0.114 29.254 29.762 -0.657 0.000 1.371 229 H HN 0.067 nan 8.280 nan 0.000 0.493 230 Y N 0.929 121.020 120.300 -0.348 0.000 2.651 230 Y HA -0.122 4.432 4.550 0.007 0.000 0.293 230 Y C 2.443 178.162 175.900 -0.301 0.000 1.151 230 Y CA 1.032 58.893 58.100 -0.400 0.000 1.362 230 Y CB -0.211 37.969 38.460 -0.467 0.000 0.973 230 Y HN 0.251 nan 8.280 nan 0.000 0.561 231 K N 0.720 121.031 120.400 -0.149 0.000 2.418 231 K HA 0.011 4.334 4.320 0.005 0.000 0.195 231 K C -0.112 176.451 176.600 -0.062 0.000 1.035 231 K CA 0.458 56.661 56.287 -0.140 0.000 1.003 231 K CB 0.147 32.563 32.500 -0.141 0.000 0.793 231 K HN 0.105 nan 8.250 nan 0.000 0.494 232 K N 0.862 121.242 120.400 -0.033 0.000 2.562 232 K HA 0.249 4.572 4.320 0.005 0.000 0.206 232 K C -1.009 175.607 176.600 0.027 0.000 1.033 232 K CA -0.278 56.011 56.287 0.003 0.000 1.029 232 K CB 1.520 34.027 32.500 0.011 0.000 1.393 232 K HN 0.261 nan 8.250 nan 0.000 0.539 233 G N 2.351 111.156 108.800 0.010 0.000 3.153 233 G HA2 -0.257 3.707 3.960 0.005 0.000 0.686 233 G HA3 -0.257 3.707 3.960 0.005 0.000 0.686 233 G C 0.374 175.285 174.900 0.017 0.000 0.995 233 G CA -0.363 44.749 45.100 0.020 0.000 0.783 233 G HN 0.755 nan 8.290 nan 0.000 0.551 234 N N 1.437 120.147 118.700 0.016 0.000 2.348 234 N HA -0.078 4.666 4.740 0.005 0.000 0.185 234 N C 1.168 176.724 175.510 0.078 0.000 1.019 234 N CA 1.174 54.236 53.050 0.021 0.000 0.880 234 N CB -0.002 38.483 38.487 -0.004 0.000 0.965 234 N HN 1.202 nan 8.380 nan 0.000 0.437 235 D N -0.770 119.667 120.400 0.062 0.000 2.720 235 D HA -0.205 4.439 4.640 0.005 0.000 0.229 235 D C 1.136 177.506 176.300 0.116 0.000 1.198 235 D CA 1.581 55.628 54.000 0.079 0.000 0.639 235 D CB -1.391 39.401 40.800 -0.013 0.000 1.003 235 D HN 0.751 nan 8.370 nan 0.000 0.411 236 G N -0.969 107.871 108.800 0.068 0.000 2.345 236 G HA2 -0.293 3.670 3.960 0.005 0.000 0.218 236 G HA3 -0.293 3.670 3.960 0.005 0.000 0.218 236 G C 0.604 175.505 174.900 0.002 0.000 1.058 236 G CA 0.028 45.160 45.100 0.053 0.000 0.632 236 G HN 0.552 nan 8.290 nan 0.000 0.508 237 L N 1.972 123.130 121.223 -0.108 0.000 2.506 237 L HA 0.112 4.455 4.340 0.005 0.000 0.281 237 L C 2.791 179.627 176.870 -0.057 0.000 1.228 237 L CA 0.140 54.811 54.840 -0.282 0.000 0.850 237 L CB 0.461 42.183 42.059 -0.562 0.000 1.110 237 L HN 0.757 nan 8.230 nan 0.000 0.496 238 C N 0.434 119.786 119.300 0.086 0.000 2.400 238 C HA -0.075 4.388 4.460 0.005 0.000 0.291 238 C C 0.764 175.778 174.990 0.039 0.000 1.372 238 C CA 0.364 59.441 59.018 0.100 0.000 1.800 238 C CB -1.063 26.767 27.740 0.149 0.000 1.869 238 C HN 0.869 nan 8.230 nan 0.000 0.533 239 Q N -0.796 118.998 119.800 -0.010 0.000 2.630 239 Q HA 0.386 4.729 4.340 0.005 0.000 0.295 239 Q C -1.210 174.756 176.000 -0.056 0.000 0.944 239 Q CA -0.434 55.360 55.803 -0.014 0.000 0.766 239 Q CB 1.049 29.793 28.738 0.010 0.000 1.471 239 Q HN 0.446 nan 8.270 nan 0.000 0.416 240 K N 1.944 122.323 120.400 -0.034 0.000 2.276 240 K HA 0.369 4.692 4.320 0.005 0.000 0.285 240 K C -0.690 175.867 176.600 -0.072 0.000 1.062 240 K CA -0.288 55.970 56.287 -0.047 0.000 0.918 240 K CB 0.301 32.790 32.500 -0.019 0.000 1.055 240 K HN 0.669 nan 8.250 nan 0.000 0.477 241 L N 4.321 125.449 121.223 -0.158 0.000 2.513 241 L HA -0.064 4.280 4.340 0.005 0.000 0.272 241 L C 1.402 178.227 176.870 -0.076 0.000 1.187 241 L CA -0.139 54.551 54.840 -0.249 0.000 0.895 241 L CB 0.733 42.383 42.059 -0.681 0.000 1.147 241 L HN 0.903 nan 8.230 nan 0.000 0.483 242 S N 3.263 119.017 115.700 0.089 0.000 2.696 242 S HA 0.356 4.829 4.470 0.005 0.000 0.172 242 S C 0.356 175.118 174.600 0.270 0.000 0.767 242 S CA 0.289 58.572 58.200 0.138 0.000 0.856 242 S CB 0.352 63.619 63.200 0.112 0.000 0.782 242 S HN 0.467 nan 8.310 nan 0.000 0.582 243 V N -1.455 118.647 119.914 0.313 0.000 3.040 243 V HA 0.723 4.846 4.120 0.005 0.000 0.312 243 V C -3.396 172.759 176.094 0.101 0.000 1.115 243 V CA -3.031 59.432 62.300 0.272 0.000 0.998 243 V CB 1.106 33.011 31.823 0.136 0.000 1.042 243 V HN 0.238 nan 8.190 nan 0.000 0.433 244 P HA 0.135 nan 4.420 nan 0.000 0.267 244 P C 0.054 177.283 177.300 -0.117 0.000 1.200 244 P CA -0.029 62.852 63.100 -0.365 0.000 0.772 244 P CB 0.236 31.874 31.700 -0.103 0.000 0.855 245 C N 5.113 124.308 119.300 -0.175 0.000 2.641 245 C HA 0.058 4.521 4.460 0.005 0.000 0.412 245 C C 0.626 175.660 174.990 0.074 0.000 1.312 245 C CA -0.299 58.638 59.018 -0.134 0.000 1.838 245 C CB -1.246 26.220 27.740 -0.456 0.000 2.682 245 C HN 0.422 nan 8.230 nan 0.000 0.627 246 M N 5.587 125.210 119.600 0.039 0.000 2.239 246 M HA 0.266 4.750 4.480 0.005 0.000 0.348 246 M C 0.468 176.834 176.300 0.110 0.000 1.239 246 M CA 0.864 56.205 55.300 0.068 0.000 1.114 246 M CB 0.634 33.254 32.600 0.034 0.000 1.641 246 M HN 0.950 nan 8.290 nan 0.000 0.453 247 S N 1.169 116.933 115.700 0.106 0.000 2.536 247 S HA 0.724 5.198 4.470 0.005 0.000 0.271 247 S C -0.554 174.055 174.600 0.015 0.000 1.134 247 S CA -0.964 57.291 58.200 0.093 0.000 0.897 247 S CB 1.742 65.022 63.200 0.133 0.000 1.094 247 S HN 0.675 nan 8.310 nan 0.000 0.473 248 S N 1.465 117.154 115.700 -0.018 0.000 2.525 248 S HA 0.527 5.000 4.470 0.005 0.000 0.290 248 S C -0.210 174.299 174.600 -0.153 0.000 1.152 248 S CA -0.962 57.203 58.200 -0.058 0.000 1.072 248 S CB 0.971 64.149 63.200 -0.037 0.000 1.027 248 S HN 0.943 nan 8.310 nan 0.000 0.500 249 K N 2.075 122.343 120.400 -0.220 0.000 2.530 249 K HA 0.063 4.386 4.320 0.005 0.000 0.280 249 K C -2.361 173.968 176.600 -0.452 0.000 1.004 249 K CA -0.871 55.118 56.287 -0.497 0.000 1.071 249 K CB -0.362 31.903 32.500 -0.392 0.000 0.876 249 K HN 0.383 nan 8.250 nan 0.000 0.487 250 P HA -0.061 nan 4.420 nan 0.000 0.265 250 P C -0.957 176.261 177.300 -0.138 0.000 1.193 250 P CA 0.163 63.050 63.100 -0.354 0.000 0.765 250 P CB 0.541 31.988 31.700 -0.422 0.000 0.823 251 Q N 1.942 121.743 119.800 0.002 0.000 2.392 251 Q HA 0.091 4.434 4.340 0.005 0.000 0.262 251 Q C 0.091 176.202 176.000 0.185 0.000 1.003 251 Q CA -0.085 55.781 55.803 0.106 0.000 0.888 251 Q CB 0.474 29.286 28.738 0.123 0.000 1.260 251 Q HN 0.333 nan 8.270 nan 0.000 0.435 252 K N 3.040 123.561 120.400 0.201 0.000 2.436 252 K HA 0.093 4.417 4.320 0.005 0.000 0.275 252 K C -1.978 174.693 176.600 0.119 0.000 0.999 252 K CA -0.971 55.388 56.287 0.121 0.000 0.980 252 K CB -0.164 32.438 32.500 0.171 0.000 0.919 252 K HN 0.438 nan 8.250 nan 0.000 0.484 253 P HA -0.069 nan 4.420 nan 0.000 0.273 253 P C -0.428 177.106 177.300 0.390 0.000 1.250 253 P CA -0.488 62.669 63.100 0.095 0.000 0.793 253 P CB 0.566 32.109 31.700 -0.261 0.000 1.011 254 W N 1.699 123.150 121.300 0.251 0.000 2.170 254 W HA 0.063 4.726 4.660 0.005 0.000 0.336 254 W C 0.715 177.480 176.519 0.411 0.000 1.283 254 W CA -0.024 57.456 57.345 0.225 0.000 1.224 254 W CB 0.621 30.148 29.460 0.111 0.000 1.132 254 W HN 0.580 nan 8.180 nan 0.000 0.571 258 D N 0.954 121.313 120.400 -0.069 0.000 2.811 258 D HA -0.207 4.436 4.640 0.005 0.000 0.231 258 D C -0.459 175.906 176.300 0.107 0.000 1.157 258 D CA 1.417 55.433 54.000 0.027 0.000 0.716 258 D CB -0.920 39.854 40.800 -0.044 0.000 1.077 258 D HN 0.571 nan 8.370 nan 0.000 0.428 259 A N -0.197 122.748 122.820 0.209 0.000 3.213 259 A HA 0.239 4.562 4.320 0.005 0.000 0.308 259 A C 1.150 179.037 177.584 0.505 0.000 1.177 259 A CA -0.587 51.632 52.037 0.303 0.000 1.010 259 A CB -0.373 18.750 19.000 0.205 0.000 1.092 259 A HN 0.516 nan 8.150 nan 0.000 0.583 260 W N 0.792 122.200 121.300 0.180 0.000 2.501 260 W HA 0.063 4.727 4.660 0.005 0.000 0.309 260 W C -0.221 176.362 176.519 0.107 0.000 1.165 260 W CA 0.792 58.208 57.345 0.119 0.000 1.381 260 W CB 0.202 29.701 29.460 0.066 0.000 1.142 260 W HN 0.428 nan 8.180 nan 0.000 0.509 261 E N 1.894 122.061 120.200 -0.054 0.000 2.081 261 E HA 0.214 4.568 4.350 0.005 0.000 0.281 261 E C -0.181 176.416 176.600 -0.006 0.000 0.986 261 E CA -0.276 56.015 56.400 -0.181 0.000 0.796 261 E CB 1.210 30.861 29.700 -0.080 0.000 1.085 261 E HN 0.175 nan 8.360 nan 0.000 0.398 262 I N -0.296 120.278 120.570 0.006 0.000 2.693 262 I HA 0.620 4.793 4.170 0.005 0.000 0.303 262 I C -2.635 173.531 176.117 0.082 0.000 1.025 262 I CA -3.190 58.181 61.300 0.117 0.000 1.086 262 I CB 1.551 39.708 38.000 0.263 0.000 1.268 262 I HN 0.133 nan 8.210 nan 0.000 0.440 263 P HA 0.188 nan 4.420 nan 0.000 0.271 263 P C 0.223 177.556 177.300 0.055 0.000 1.216 263 P CA -0.331 62.794 63.100 0.041 0.000 0.776 263 P CB 0.776 32.494 31.700 0.031 0.000 0.881 264 R N 3.308 123.805 120.500 -0.005 0.000 2.105 264 R HA -0.181 4.162 4.340 0.005 0.000 0.239 264 R C 1.717 178.046 176.300 0.050 0.000 1.135 264 R CA 1.569 57.666 56.100 -0.005 0.000 0.967 264 R CB -0.168 30.053 30.300 -0.130 0.000 0.861 264 R HN 0.569 nan 8.270 nan 0.000 0.442 265 E N 0.511 120.719 120.200 0.013 0.000 2.401 265 E HA -0.132 4.222 4.350 0.005 0.000 0.199 265 E C 1.398 178.000 176.600 0.004 0.000 1.023 265 E CA 1.368 57.770 56.400 0.003 0.000 0.859 265 E CB -0.123 29.565 29.700 -0.020 0.000 0.780 265 E HN 0.429 nan 8.360 nan 0.000 0.523 266 S N 0.455 116.177 115.700 0.035 0.000 2.481 266 S HA 0.004 4.478 4.470 0.005 0.000 0.231 266 S C 1.173 175.789 174.600 0.027 0.000 0.996 266 S CA 0.042 58.231 58.200 -0.018 0.000 0.942 266 S CB -0.393 62.852 63.200 0.074 0.000 0.768 266 S HN 0.176 nan 8.310 nan 0.000 0.520 267 L N 1.418 122.719 121.223 0.131 0.000 2.309 267 L HA 0.583 4.927 4.340 0.005 0.000 0.282 267 L C -0.235 176.668 176.870 0.055 0.000 1.036 267 L CA -0.802 54.124 54.840 0.144 0.000 0.806 267 L CB 1.456 43.637 42.059 0.204 0.000 1.220 267 L HN -0.026 nan 8.230 nan 0.000 0.429 268 K N 3.592 124.007 120.400 0.025 0.000 2.464 268 K HA 0.416 4.739 4.320 0.005 0.000 0.252 268 K C -1.271 175.321 176.600 -0.013 0.000 1.000 268 K CA -0.413 55.868 56.287 -0.009 0.000 0.951 268 K CB 0.543 33.031 32.500 -0.020 0.000 1.183 268 K HN 0.270 nan 8.250 nan 0.000 0.445 269 L N 4.274 125.461 121.223 -0.060 0.000 2.361 269 L HA 0.220 4.563 4.340 0.005 0.000 0.278 269 L C 1.026 177.894 176.870 -0.005 0.000 1.113 269 L CA 0.742 55.532 54.840 -0.083 0.000 0.849 269 L CB 0.956 42.809 42.059 -0.343 0.000 1.155 269 L HN 0.772 nan 8.230 nan 0.000 0.452 270 E N 2.793 123.067 120.200 0.123 0.000 2.134 270 E HA 0.109 4.462 4.350 0.005 0.000 0.194 270 E C -0.200 176.564 176.600 0.274 0.000 0.937 270 E CA 0.235 56.720 56.400 0.140 0.000 0.874 270 E CB 0.354 30.092 29.700 0.063 0.000 0.853 270 E HN 0.560 nan 8.360 nan 0.000 0.471 271 K N 0.874 121.467 120.400 0.321 0.000 2.502 271 K HA 0.401 4.724 4.320 0.005 0.000 0.257 271 K C -1.197 175.306 176.600 -0.162 0.000 0.938 271 K CA -0.937 55.451 56.287 0.168 0.000 0.819 271 K CB 2.247 34.754 32.500 0.012 0.000 1.333 271 K HN -0.209 nan 8.250 nan 0.000 0.434 272 K N 3.174 123.066 120.400 -0.848 0.000 2.349 272 K HA 0.146 4.470 4.320 0.005 0.000 0.288 272 K C 0.118 176.349 176.600 -0.615 0.000 1.058 272 K CA -0.323 55.106 56.287 -1.431 0.000 0.953 272 K CB 0.492 32.077 32.500 -1.526 0.000 0.997 272 K HN 0.730 nan 8.250 nan 0.000 0.477 273 L N 2.671 123.614 121.223 -0.466 0.000 2.298 273 L HA 0.258 4.601 4.340 0.005 0.000 0.209 273 L C 1.095 177.861 176.870 -0.173 0.000 1.084 273 L CA 0.317 55.039 54.840 -0.197 0.000 0.816 273 L CB 0.327 42.359 42.059 -0.044 0.000 0.967 273 L HN 0.861 nan 8.230 nan 0.000 0.460 274 G N -1.176 107.487 108.800 -0.229 0.000 2.523 274 G HA2 0.624 4.587 3.960 0.005 0.000 0.291 274 G HA3 0.624 4.587 3.960 0.005 0.000 0.291 274 G C -1.939 172.872 174.900 -0.149 0.000 1.450 274 G CA 0.066 45.075 45.100 -0.151 0.000 0.790 274 G HN 0.051 nan 8.290 nan 0.000 0.496 275 A N -1.389 121.373 122.820 -0.097 0.000 2.392 275 A HA 1.072 5.395 4.320 0.005 0.000 0.283 275 A C 0.363 177.918 177.584 -0.048 0.000 1.197 275 A CA -0.078 51.919 52.037 -0.068 0.000 0.895 275 A CB 1.727 20.691 19.000 -0.060 0.000 1.400 275 A HN 2.378 nan 8.150 nan 0.000 0.461 276 G N -2.137 106.636 108.800 -0.044 0.000 2.576 276 G HA2 0.453 4.416 3.960 0.005 0.000 0.290 276 G HA3 0.453 4.416 3.960 0.005 0.000 0.290 276 G C -0.432 174.403 174.900 -0.109 0.000 1.442 276 G CA -0.376 44.691 45.100 -0.054 0.000 0.792 276 G HN 0.558 nan 8.290 nan 0.000 0.491 277 Q N -0.876 118.801 119.800 -0.204 0.000 2.378 277 Q HA 0.168 4.511 4.340 0.005 0.000 0.205 277 Q C 0.725 176.314 176.000 -0.686 0.000 0.954 277 Q CA 1.187 56.717 55.803 -0.454 0.000 0.901 277 Q CB 0.091 28.461 28.738 -0.613 0.000 0.981 277 Q HN 0.525 nan 8.270 nan 0.000 0.483 278 F N -1.153 118.761 119.950 -0.061 0.000 2.729 278 F HA 0.403 4.933 4.527 0.005 0.000 0.315 278 F C 0.692 176.460 175.800 -0.055 0.000 1.102 278 F CA -0.294 57.660 58.000 -0.076 0.000 1.204 278 F CB 1.795 40.715 39.000 -0.134 0.000 1.052 278 F HN -0.070 nan 8.300 nan 0.000 0.551 279 G N 0.127 108.974 108.800 0.077 0.000 2.338 279 G HA2 0.363 4.327 3.960 0.005 0.000 0.295 279 G HA3 0.363 4.327 3.960 0.005 0.000 0.295 279 G C -1.706 173.229 174.900 0.058 0.000 1.461 279 G CA -0.918 44.225 45.100 0.072 0.000 0.817 279 G HN -0.039 nan 8.290 nan 0.000 0.556 280 E N -1.273 118.988 120.200 0.102 0.000 2.264 280 E HA 0.695 5.049 4.350 0.005 0.000 0.260 280 E C -0.915 175.749 176.600 0.107 0.000 0.961 280 E CA -1.022 55.434 56.400 0.094 0.000 0.834 280 E CB 2.843 32.662 29.700 0.198 0.000 1.230 280 E HN 0.266 nan 8.360 nan 0.000 0.412 281 V N 1.270 121.178 119.914 -0.009 0.000 2.540 281 V HA 0.366 4.489 4.120 0.005 0.000 0.302 281 V C -1.336 174.686 176.094 -0.121 0.000 1.035 281 V CA -0.760 61.545 62.300 0.010 0.000 0.873 281 V CB 0.857 32.670 31.823 -0.017 0.000 0.992 281 V HN 0.589 nan 8.190 nan 0.000 0.428 282 W N 3.453 124.711 121.300 -0.070 0.000 2.864 282 W HA 0.760 5.423 4.660 0.005 0.000 0.343 282 W C -0.072 176.409 176.519 -0.063 0.000 1.109 282 W CA -0.824 56.479 57.345 -0.071 0.000 1.192 282 W CB 1.982 31.373 29.460 -0.115 0.000 1.426 282 W HN 0.444 nan 8.180 nan 0.000 0.529 283 M N 2.877 122.566 119.600 0.149 0.000 2.216 283 M HA 0.691 5.174 4.480 0.005 0.000 0.356 283 M C -0.408 175.927 176.300 0.059 0.000 1.205 283 M CA 0.224 55.521 55.300 -0.004 0.000 1.122 283 M CB 0.499 33.016 32.600 -0.139 0.000 1.571 283 M HN 0.485 nan 8.290 nan 0.000 0.464 284 A N 2.430 125.260 122.820 0.016 0.000 2.581 284 A HA 0.833 5.156 4.320 0.005 0.000 0.290 284 A C -1.195 176.419 177.584 0.049 0.000 1.119 284 A CA -0.790 51.271 52.037 0.039 0.000 0.670 284 A CB 1.296 20.323 19.000 0.046 0.000 1.280 284 A HN 0.637 nan 8.150 nan 0.000 0.425 285 T N 0.916 115.502 114.554 0.053 0.000 2.812 285 T HA 0.501 4.854 4.350 0.005 0.000 0.282 285 T C -1.431 173.316 174.700 0.079 0.000 0.990 285 T CA -0.018 62.116 62.100 0.058 0.000 0.960 285 T CB 0.805 69.673 68.868 0.001 0.000 0.948 285 T HN 0.570 nan 8.240 nan 0.000 0.438 286 Y N 3.940 124.216 120.300 -0.040 0.000 2.350 286 Y HA 0.249 4.803 4.550 0.005 0.000 0.340 286 Y C 0.802 176.465 175.900 -0.395 0.000 1.006 286 Y CA -0.912 57.129 58.100 -0.098 0.000 1.166 286 Y CB 0.232 38.724 38.460 0.054 0.000 1.168 286 Y HN 0.698 nan 8.280 nan 0.000 0.502 287 N N 5.419 123.629 118.700 -0.817 0.000 2.708 287 N HA -0.313 4.431 4.740 0.005 0.000 0.251 287 N C 0.056 175.259 175.510 -0.512 0.000 1.017 287 N CA 1.591 54.197 53.050 -0.740 0.000 0.742 287 N CB -0.671 37.246 38.487 -0.950 0.000 0.943 287 N HN 0.911 nan 8.380 nan 0.000 0.539 288 K N -3.233 116.979 120.400 -0.312 0.000 3.185 288 K HA -0.309 4.014 4.320 0.005 0.000 0.298 288 K C 0.707 177.254 176.600 -0.088 0.000 1.178 288 K CA 1.964 58.157 56.287 -0.157 0.000 0.882 288 K CB -1.221 31.219 32.500 -0.100 0.000 1.218 288 K HN 0.859 nan 8.250 nan 0.000 0.454 289 H N -3.587 115.447 119.070 -0.061 0.000 3.457 289 H HA 0.249 4.808 4.556 0.006 0.000 0.255 289 H C -0.138 175.205 175.328 0.025 0.000 1.082 289 H CA 0.169 56.193 56.048 -0.040 0.000 1.189 289 H CB 0.783 30.488 29.762 -0.096 0.000 1.511 289 H HN -0.037 nan 8.280 nan 0.000 0.527 290 T N 1.179 115.801 114.554 0.113 0.000 2.879 290 T HA 0.259 4.612 4.350 0.005 0.000 0.290 290 T C -0.822 174.004 174.700 0.210 0.000 0.993 290 T CA -0.970 61.283 62.100 0.255 0.000 0.975 290 T CB 2.524 71.628 68.868 0.392 0.000 0.981 290 T HN 0.311 nan 8.240 nan 0.000 0.439 291 K N 3.307 123.817 120.400 0.183 0.000 2.339 291 K HA 0.549 4.872 4.320 0.005 0.000 0.286 291 K C -0.197 176.534 176.600 0.219 0.000 1.050 291 K CA -0.424 55.944 56.287 0.135 0.000 0.956 291 K CB 0.268 32.809 32.500 0.069 0.000 0.990 291 K HN 0.510 nan 8.250 nan 0.000 0.475 292 V N -0.206 119.824 119.914 0.192 0.000 3.182 292 V HA 0.862 4.986 4.120 0.005 0.000 0.308 292 V C -1.163 175.041 176.094 0.183 0.000 1.240 292 V CA -1.130 61.322 62.300 0.255 0.000 1.063 292 V CB 1.431 33.426 31.823 0.287 0.000 1.076 292 V HN 0.833 nan 8.190 nan 0.000 0.446 293 A N 0.691 123.638 122.820 0.212 0.000 2.325 293 A HA 0.928 5.251 4.320 0.005 0.000 0.333 293 A C -0.750 176.885 177.584 0.086 0.000 1.155 293 A CA -0.732 51.413 52.037 0.180 0.000 0.814 293 A CB 1.650 20.793 19.000 0.238 0.000 1.206 293 A HN 1.568 nan 8.150 nan 0.000 0.482 294 V N 2.180 122.124 119.914 0.049 0.000 2.525 294 V HA 0.374 4.497 4.120 0.005 0.000 0.299 294 V C -0.134 175.932 176.094 -0.047 0.000 1.034 294 V CA -0.693 61.575 62.300 -0.054 0.000 0.863 294 V CB 1.624 33.323 31.823 -0.207 0.000 0.999 294 V HN 0.945 nan 8.190 nan 0.000 0.423 295 K N 3.225 123.595 120.400 -0.050 0.000 2.211 295 K HA 0.586 4.910 4.320 0.005 0.000 0.275 295 K C -0.010 176.570 176.600 -0.033 0.000 1.024 295 K CA -0.255 56.023 56.287 -0.015 0.000 0.887 295 K CB 1.197 33.690 32.500 -0.012 0.000 1.084 295 K HN 0.845 nan 8.250 nan 0.000 0.463 296 T N 2.617 117.181 114.554 0.017 0.000 2.758 296 T HA 0.411 4.764 4.350 0.005 0.000 0.285 296 T C 0.086 174.840 174.700 0.090 0.000 0.981 296 T CA -1.068 61.094 62.100 0.103 0.000 0.965 296 T CB 0.781 69.720 68.868 0.118 0.000 0.927 296 T HN 0.354 nan 8.240 nan 0.000 0.448 297 M N 3.102 122.730 119.600 0.047 0.000 2.264 297 M HA 0.386 4.869 4.480 0.005 0.000 0.352 297 M C 0.389 176.699 176.300 0.016 0.000 1.173 297 M CA -0.691 54.608 55.300 -0.003 0.000 1.075 297 M CB 1.291 33.817 32.600 -0.124 0.000 1.621 297 M HN 0.644 nan 8.290 nan 0.000 0.457 298 K N 2.679 123.106 120.400 0.045 0.000 2.355 298 K HA 0.226 4.549 4.320 0.005 0.000 0.270 298 K C -2.317 174.289 176.600 0.011 0.000 1.003 298 K CA -1.339 54.972 56.287 0.039 0.000 0.957 298 K CB -0.272 32.261 32.500 0.057 0.000 0.939 298 K HN 0.311 nan 8.250 nan 0.000 0.482 299 P HA -0.087 nan 4.420 nan 0.000 0.265 299 P C 0.555 177.853 177.300 -0.003 0.000 1.193 299 P CA 0.873 63.962 63.100 -0.018 0.000 0.765 299 P CB 0.518 32.207 31.700 -0.018 0.000 0.823 300 G N 2.317 111.109 108.800 -0.014 0.000 2.179 300 G HA2 -0.322 3.641 3.960 0.005 0.000 0.260 300 G HA3 -0.322 3.641 3.960 0.005 0.000 0.260 300 G C 1.223 176.124 174.900 0.001 0.000 0.977 300 G CA 0.634 45.733 45.100 -0.002 0.000 0.641 300 G HN 0.601 nan 8.290 nan 0.000 0.533 301 S N -0.523 115.174 115.700 -0.005 0.000 2.481 301 S HA 0.411 4.884 4.470 0.005 0.000 0.231 301 S C 1.054 175.573 174.600 -0.135 0.000 0.996 301 S CA 1.460 59.649 58.200 -0.019 0.000 0.942 301 S CB -0.326 62.897 63.200 0.037 0.000 0.768 301 S HN 1.557 nan 8.310 nan 0.000 0.520 302 M N -1.018 118.521 119.600 -0.103 0.000 2.603 302 M HA 0.518 5.001 4.480 0.005 0.000 0.275 302 M C -0.806 175.474 176.300 -0.033 0.000 1.226 302 M CA -0.754 54.491 55.300 -0.093 0.000 0.870 302 M CB 1.685 34.213 32.600 -0.120 0.000 1.716 302 M HN -0.131 nan 8.290 nan 0.000 0.482 303 S N 0.766 116.471 115.700 0.007 0.000 2.465 303 S HA 0.282 4.755 4.470 0.005 0.000 0.280 303 S C 0.835 175.483 174.600 0.080 0.000 1.232 303 S CA -0.584 57.637 58.200 0.035 0.000 1.066 303 S CB 0.483 63.708 63.200 0.041 0.000 0.929 303 S HN 0.548 nan 8.310 nan 0.000 0.494 304 V N 5.845 125.796 119.914 0.062 0.000 2.287 304 V HA -0.169 3.954 4.120 0.005 0.000 0.248 304 V C 2.363 178.546 176.094 0.149 0.000 1.053 304 V CA 2.226 64.587 62.300 0.102 0.000 1.027 304 V CB -0.800 31.052 31.823 0.047 0.000 0.646 304 V HN 0.875 nan 8.190 nan 0.000 0.447 305 E N 0.453 120.708 120.200 0.091 0.000 2.051 305 E HA -0.179 4.175 4.350 0.005 0.000 0.192 305 E C 2.342 178.987 176.600 0.075 0.000 0.991 305 E CA 1.318 57.763 56.400 0.075 0.000 0.799 305 E CB -0.377 29.352 29.700 0.049 0.000 0.748 305 E HN 0.595 nan 8.360 nan 0.000 0.449 306 A N 1.259 124.127 122.820 0.079 0.000 1.933 306 A HA -0.180 4.143 4.320 0.005 0.000 0.218 306 A C 1.993 179.624 177.584 0.077 0.000 1.175 306 A CA 1.082 53.159 52.037 0.066 0.000 0.628 306 A CB -0.722 18.315 19.000 0.061 0.000 0.814 306 A HN 0.340 nan 8.150 nan 0.000 0.444 307 F N 1.018 120.973 119.950 0.007 0.000 2.069 307 F HA -0.203 4.328 4.527 0.005 0.000 0.298 307 F C 1.862 177.688 175.800 0.044 0.000 1.113 307 F CA 1.920 59.925 58.000 0.008 0.000 1.214 307 F CB -0.561 38.430 39.000 -0.016 0.000 0.978 307 F HN 0.152 nan 8.300 nan 0.000 0.474 308 L N 0.316 121.415 121.223 -0.207 0.000 2.043 308 L HA -0.267 4.077 4.340 0.005 0.000 0.212 308 L C 2.859 179.638 176.870 -0.152 0.000 1.075 308 L CA 1.419 56.120 54.840 -0.231 0.000 0.752 308 L CB -1.485 40.587 42.059 0.022 0.000 0.891 308 L HN 0.327 nan 8.230 nan 0.000 0.432 309 A N -0.250 122.524 122.820 -0.077 0.000 1.902 309 A HA -0.251 4.072 4.320 0.005 0.000 0.217 309 A C 2.211 179.755 177.584 -0.066 0.000 1.181 309 A CA 1.967 53.980 52.037 -0.040 0.000 0.623 309 A CB -0.452 18.545 19.000 -0.006 0.000 0.818 309 A HN 0.376 nan 8.150 nan 0.000 0.443 310 E N -0.038 120.104 120.200 -0.095 0.000 2.072 310 E HA 0.015 4.368 4.350 0.005 0.000 0.191 310 E C 2.043 178.568 176.600 -0.125 0.000 0.985 310 E CA 1.306 57.675 56.400 -0.052 0.000 0.801 310 E CB -0.430 29.265 29.700 -0.008 0.000 0.750 310 E HN 0.474 nan 8.360 nan 0.000 0.452 311 A N 0.732 123.366 122.820 -0.310 0.000 1.972 311 A HA -0.176 4.147 4.320 0.005 0.000 0.219 311 A C 1.860 179.431 177.584 -0.022 0.000 1.169 311 A CA 1.512 53.426 52.037 -0.205 0.000 0.635 311 A CB -0.585 18.140 19.000 -0.459 0.000 0.810 311 A HN 0.221 nan 8.150 nan 0.000 0.446 312 N N -0.123 118.537 118.700 -0.067 0.000 2.453 312 N HA -0.070 4.674 4.740 0.005 0.000 0.183 312 N C 1.499 176.874 175.510 -0.225 0.000 1.041 312 N CA 1.315 54.250 53.050 -0.192 0.000 0.900 312 N CB 0.004 38.415 38.487 -0.126 0.000 0.961 312 N HN 0.352 nan 8.380 nan 0.000 0.443 313 V N 0.982 120.788 119.914 -0.180 0.000 2.492 313 V HA -0.028 4.095 4.120 0.005 0.000 0.241 313 V C 2.310 178.229 176.094 -0.291 0.000 1.041 313 V CA 0.744 62.902 62.300 -0.238 0.000 1.057 313 V CB -0.294 31.384 31.823 -0.242 0.000 0.711 313 V HN 0.135 nan 8.190 nan 0.000 0.468 314 M N 1.029 120.495 119.600 -0.223 0.000 2.088 314 M HA -0.299 4.184 4.480 0.005 0.000 0.256 314 M C 2.290 178.626 176.300 0.059 0.000 1.071 314 M CA 2.612 57.898 55.300 -0.023 0.000 1.097 314 M CB -0.752 31.839 32.600 -0.015 0.000 1.315 314 M HN 0.433 nan 8.290 nan 0.000 0.406 315 K N 0.004 120.353 120.400 -0.084 0.000 2.211 315 K HA -0.136 4.187 4.320 0.005 0.000 0.204 315 K C 1.547 178.075 176.600 -0.120 0.000 1.047 315 K CA 1.902 58.102 56.287 -0.146 0.000 0.935 315 K CB -0.844 31.318 32.500 -0.563 0.000 0.728 315 K HN 0.483 nan 8.250 nan 0.000 0.452 316 T N -0.750 113.721 114.554 -0.137 0.000 3.113 316 T HA 0.116 4.470 4.350 0.005 0.000 0.256 316 T C 0.893 175.595 174.700 0.004 0.000 1.131 316 T CA -0.117 61.931 62.100 -0.087 0.000 1.074 316 T CB -0.201 68.596 68.868 -0.118 0.000 0.944 316 T HN 0.152 nan 8.240 nan 0.000 0.516 317 L N 2.251 123.487 121.223 0.020 0.000 2.423 317 L HA 0.338 4.681 4.340 0.005 0.000 0.249 317 L C 0.015 176.991 176.870 0.175 0.000 1.276 317 L CA -0.319 54.607 54.840 0.142 0.000 1.199 317 L CB -0.162 41.830 42.059 -0.110 0.000 1.407 317 L HN 0.219 nan 8.230 nan 0.000 0.410 318 Q N 2.452 122.337 119.800 0.142 0.000 2.303 318 Q HA 0.402 4.745 4.340 0.005 0.000 0.257 318 Q C -0.665 175.159 176.000 -0.292 0.000 0.941 318 Q CA -0.245 55.538 55.803 -0.033 0.000 0.931 318 Q CB 1.769 30.501 28.738 -0.011 0.000 1.215 318 Q HN 0.345 nan 8.270 nan 0.000 0.437 319 H N 1.286 120.069 119.070 -0.478 0.000 3.064 319 H HA 0.018 4.578 4.556 0.006 0.000 0.352 319 H C -0.456 174.671 175.328 -0.335 0.000 1.260 319 H CA -0.382 55.272 56.048 -0.656 0.000 1.160 319 H CB 2.051 31.041 29.762 -1.287 0.000 1.879 319 H HN 0.674 nan 8.280 nan 0.000 0.544 320 D N 1.152 121.223 120.400 -0.548 0.000 2.221 320 D HA -0.103 4.541 4.640 0.005 0.000 0.204 320 D C 0.762 177.059 176.300 -0.005 0.000 0.982 320 D CA 1.134 54.994 54.000 -0.233 0.000 0.857 320 D CB 0.469 41.100 40.800 -0.281 0.000 0.934 320 D HN 0.196 nan 8.370 nan 0.000 0.475 321 K N -0.198 120.364 120.400 0.269 0.000 2.446 321 K HA 0.223 4.546 4.320 0.005 0.000 0.203 321 K C -0.266 176.370 176.600 0.060 0.000 1.027 321 K CA -0.055 56.321 56.287 0.147 0.000 1.166 321 K CB 0.690 33.269 32.500 0.132 0.000 0.869 321 K HN 0.269 nan 8.250 nan 0.000 0.504 322 L N 0.688 121.936 121.223 0.041 0.000 2.386 322 L HA 0.370 4.714 4.340 0.005 0.000 0.271 322 L C -0.021 176.912 176.870 0.105 0.000 0.993 322 L CA -1.127 53.735 54.840 0.037 0.000 0.819 322 L CB 2.348 44.324 42.059 -0.138 0.000 1.294 322 L HN -0.278 nan 8.230 nan 0.000 0.414 323 V N 3.710 123.745 119.914 0.201 0.000 2.655 323 V HA 0.056 4.179 4.120 0.005 0.000 0.300 323 V C 0.410 176.565 176.094 0.102 0.000 1.044 323 V CA -0.110 62.255 62.300 0.108 0.000 1.095 323 V CB 0.858 32.726 31.823 0.075 0.000 0.952 323 V HN 0.687 nan 8.190 nan 0.000 0.485 324 K N 5.528 125.906 120.400 -0.037 0.000 2.298 324 K HA 0.312 4.636 4.320 0.005 0.000 0.280 324 K C -0.650 175.789 176.600 -0.269 0.000 1.032 324 K CA -0.452 55.759 56.287 -0.126 0.000 0.958 324 K CB 0.929 33.303 32.500 -0.210 0.000 0.978 324 K HN 0.494 nan 8.250 nan 0.000 0.472 325 L N 4.992 126.123 121.223 -0.154 0.000 2.283 325 L HA 0.176 4.520 4.340 0.005 0.000 0.281 325 L C 0.626 177.429 176.870 -0.112 0.000 1.033 325 L CA 0.089 54.853 54.840 -0.126 0.000 0.848 325 L CB 0.229 42.313 42.059 0.041 0.000 1.226 325 L HN 0.654 nan 8.230 nan 0.000 0.429 326 H N 4.011 122.923 119.070 -0.264 0.000 2.372 326 H HA 0.450 5.010 4.556 0.005 0.000 0.301 326 H C 0.571 175.560 175.328 -0.564 0.000 1.065 326 H CA 0.912 56.532 56.048 -0.714 0.000 1.364 326 H CB 0.308 29.053 29.762 -1.694 0.000 1.406 326 H HN 0.651 nan 8.280 nan 0.000 0.521 327 A N -0.077 122.553 122.820 -0.317 0.000 2.511 327 A HA 0.544 4.867 4.320 0.005 0.000 0.293 327 A C -1.189 176.069 177.584 -0.544 0.000 1.098 327 A CA -0.029 51.750 52.037 -0.430 0.000 0.643 327 A CB 0.911 19.774 19.000 -0.227 0.000 1.302 327 A HN 0.121 nan 8.150 nan 0.000 0.446 328 V N -2.724 116.796 119.914 -0.657 0.000 3.114 328 V HA 0.873 4.996 4.120 0.005 0.000 0.308 328 V C -1.119 174.853 176.094 -0.204 0.000 1.168 328 V CA -0.822 61.263 62.300 -0.359 0.000 1.015 328 V CB 1.426 33.024 31.823 -0.374 0.000 1.050 328 V HN 1.114 nan 8.190 nan 0.000 0.433 329 V N 2.624 122.498 119.914 -0.066 0.000 2.357 329 V HA 0.370 4.493 4.120 0.005 0.000 0.284 329 V C 1.502 177.536 176.094 -0.100 0.000 1.018 329 V CA 0.525 62.772 62.300 -0.089 0.000 0.841 329 V CB 1.346 33.081 31.823 -0.146 0.000 0.991 329 V HN 1.199 nan 8.190 nan 0.000 0.437 330 T N 1.326 115.833 114.554 -0.079 0.000 3.085 330 T HA 0.101 4.455 4.350 0.005 0.000 0.263 330 T C 0.700 175.368 174.700 -0.053 0.000 1.127 330 T CA 0.385 62.468 62.100 -0.028 0.000 1.103 330 T CB 0.028 68.890 68.868 -0.009 0.000 0.921 330 T HN 0.358 nan 8.240 nan 0.000 0.510 331 K N 2.158 122.495 120.400 -0.106 0.000 2.138 331 K HA 0.404 4.727 4.320 0.005 0.000 0.263 331 K C -0.047 176.458 176.600 -0.159 0.000 0.965 331 K CA -0.434 55.787 56.287 -0.110 0.000 0.868 331 K CB 1.516 33.952 32.500 -0.107 0.000 1.083 331 K HN 0.465 nan 8.250 nan 0.000 0.443 332 E N 3.500 123.625 120.200 -0.125 0.000 2.414 332 E HA 0.053 4.407 4.350 0.005 0.000 0.263 332 E C -1.867 174.637 176.600 -0.159 0.000 1.000 332 E CA -1.355 54.964 56.400 -0.134 0.000 0.914 332 E CB 0.157 29.804 29.700 -0.087 0.000 0.948 332 E HN 0.277 nan 8.360 nan 0.000 0.444 333 P HA 0.132 nan 4.420 nan 0.000 0.281 333 P C -0.371 176.792 177.300 -0.228 0.000 1.252 333 P CA -0.336 62.678 63.100 -0.144 0.000 0.778 333 P CB 0.642 32.309 31.700 -0.056 0.000 0.895 334 I N 3.904 124.368 120.570 -0.178 0.000 2.710 334 I HA -0.003 4.170 4.170 0.005 0.000 0.286 334 I C 0.521 176.642 176.117 0.007 0.000 1.181 334 I CA 0.167 61.340 61.300 -0.212 0.000 1.430 334 I CB -0.903 36.846 38.000 -0.418 0.000 1.367 334 I HN 0.335 nan 8.210 nan 0.000 0.577 335 Y N 5.845 126.042 120.300 -0.171 0.000 2.364 335 Y HA 0.505 5.059 4.550 0.005 0.000 0.340 335 Y C 0.334 176.166 175.900 -0.112 0.000 0.975 335 Y CA -1.530 56.499 58.100 -0.119 0.000 1.089 335 Y CB 1.548 39.963 38.460 -0.076 0.000 1.192 335 Y HN 0.291 nan 8.280 nan 0.000 0.454 336 I N 5.739 126.338 120.570 0.048 0.000 2.382 336 I HA 0.309 4.482 4.170 0.005 0.000 0.285 336 I C -0.875 175.226 176.117 -0.027 0.000 1.007 336 I CA -0.662 60.652 61.300 0.023 0.000 1.142 336 I CB 0.994 39.014 38.000 0.034 0.000 1.289 336 I HN 0.306 nan 8.210 nan 0.000 0.453 337 I N 6.212 126.742 120.570 -0.067 0.000 2.315 337 I HA 0.350 4.524 4.170 0.005 0.000 0.291 337 I C 0.752 176.787 176.117 -0.136 0.000 1.006 337 I CA 0.205 61.452 61.300 -0.088 0.000 1.265 337 I CB 1.434 39.360 38.000 -0.125 0.000 1.387 337 I HN 0.614 nan 8.210 nan 0.000 0.475 338 T N 1.591 116.094 114.554 -0.084 0.000 2.831 338 T HA 0.603 4.957 4.350 0.005 0.000 0.287 338 T C -0.389 174.278 174.700 -0.055 0.000 1.070 338 T CA -1.056 60.932 62.100 -0.187 0.000 1.010 338 T CB 1.295 70.088 68.868 -0.125 0.000 1.264 338 T HN 0.599 nan 8.240 nan 0.000 0.532 339 E N 0.392 120.493 120.200 -0.164 0.000 2.390 339 E HA 0.345 4.698 4.350 0.005 0.000 0.261 339 E C -1.090 175.604 176.600 0.157 0.000 1.076 339 E CA -0.872 55.598 56.400 0.117 0.000 0.905 339 E CB 0.394 30.132 29.700 0.064 0.000 0.984 339 E HN 0.508 nan 8.360 nan 0.000 0.427 340 F N 2.899 122.901 119.950 0.087 0.000 2.404 340 F HA 0.296 4.826 4.527 0.005 0.000 0.345 340 F C -0.622 175.198 175.800 0.032 0.000 1.110 340 F CA -1.050 56.983 58.000 0.054 0.000 1.130 340 F CB 1.046 40.090 39.000 0.072 0.000 1.129 340 F HN 0.345 nan 8.300 nan 0.000 0.500 341 M N 7.070 126.149 119.600 -0.869 0.000 2.066 341 M HA 0.299 4.782 4.480 0.005 0.000 0.340 341 M C 1.036 176.688 176.300 -1.080 0.000 1.053 341 M CA -0.379 54.482 55.300 -0.732 0.000 0.983 341 M CB 0.720 33.100 32.600 -0.367 0.000 1.520 341 M HN 0.878 nan 8.290 nan 0.000 0.428 342 A N 4.058 126.367 122.820 -0.851 0.000 1.958 342 A HA -0.160 4.163 4.320 0.005 0.000 0.221 342 A C 1.613 179.056 177.584 -0.235 0.000 1.178 342 A CA 1.752 53.513 52.037 -0.460 0.000 0.642 342 A CB -0.190 18.738 19.000 -0.120 0.000 0.816 342 A HN 0.787 nan 8.150 nan 0.000 0.453 343 K N -0.783 119.466 120.400 -0.251 0.000 2.446 343 K HA 0.356 4.679 4.320 0.005 0.000 0.203 343 K C 1.003 177.531 176.600 -0.121 0.000 1.027 343 K CA 0.253 56.442 56.287 -0.163 0.000 1.166 343 K CB -0.101 32.232 32.500 -0.278 0.000 0.869 343 K HN 0.629 nan 8.250 nan 0.000 0.504 344 G N 1.750 110.462 108.800 -0.147 0.000 2.575 344 G HA2 -0.331 3.633 3.960 0.005 0.000 0.267 344 G HA3 -0.331 3.633 3.960 0.005 0.000 0.267 344 G C -0.101 174.750 174.900 -0.082 0.000 1.264 344 G CA -0.102 44.948 45.100 -0.084 0.000 0.935 344 G HN 0.397 nan 8.290 nan 0.000 0.568 345 S N -0.583 115.096 115.700 -0.034 0.000 2.592 345 S HA 0.484 4.958 4.470 0.005 0.000 0.271 345 S C 1.440 176.039 174.600 -0.002 0.000 1.326 345 S CA 0.269 58.450 58.200 -0.032 0.000 1.024 345 S CB 1.706 64.895 63.200 -0.019 0.000 0.921 345 S HN 1.845 nan 8.310 nan 0.000 0.527 346 L N 1.842 123.046 121.223 -0.031 0.000 2.127 346 L HA 0.005 4.348 4.340 0.005 0.000 0.211 346 L C 1.997 178.902 176.870 0.057 0.000 1.089 346 L CA 1.554 56.387 54.840 -0.011 0.000 0.757 346 L CB -1.123 40.883 42.059 -0.087 0.000 0.899 346 L HN 0.846 nan 8.230 nan 0.000 0.434 347 L N -0.324 120.919 121.223 0.033 0.000 1.970 347 L HA -0.222 4.121 4.340 0.005 0.000 0.212 347 L C 2.149 179.053 176.870 0.058 0.000 1.071 347 L CA 2.112 56.981 54.840 0.047 0.000 0.751 347 L CB -1.076 41.005 42.059 0.037 0.000 0.889 347 L HN 0.338 nan 8.230 nan 0.000 0.432 348 D N -1.028 119.407 120.400 0.058 0.000 2.117 348 D HA -0.243 4.401 4.640 0.005 0.000 0.197 348 D C 2.072 178.424 176.300 0.086 0.000 0.987 348 D CA 1.504 55.539 54.000 0.060 0.000 0.829 348 D CB -0.367 40.464 40.800 0.052 0.000 0.961 348 D HN 0.396 nan 8.370 nan 0.000 0.460 349 F N 1.663 121.594 119.950 -0.032 0.000 2.126 349 F HA -0.129 4.401 4.527 0.006 0.000 0.299 349 F C 2.137 177.945 175.800 0.015 0.000 1.096 349 F CA 1.091 59.072 58.000 -0.030 0.000 1.255 349 F CB -0.393 38.550 39.000 -0.094 0.000 0.997 349 F HN -0.128 nan 8.300 nan 0.000 0.479 350 L N -0.109 121.045 121.223 -0.115 0.000 2.201 350 L HA -0.171 4.173 4.340 0.005 0.000 0.212 350 L C 2.055 178.913 176.870 -0.020 0.000 1.105 350 L CA 1.319 56.094 54.840 -0.109 0.000 0.775 350 L CB -0.582 41.496 42.059 0.031 0.000 0.913 350 L HN 0.084 nan 8.230 nan 0.000 0.440 351 K N -0.331 120.059 120.400 -0.016 0.000 2.426 351 K HA 0.032 4.355 4.320 0.005 0.000 0.193 351 K C 1.119 177.690 176.600 -0.048 0.000 1.028 351 K CA 0.090 56.374 56.287 -0.004 0.000 1.047 351 K CB 0.201 32.714 32.500 0.021 0.000 0.821 351 K HN 0.310 nan 8.250 nan 0.000 0.513 352 S N 0.113 115.756 115.700 -0.096 0.000 2.686 352 S HA 0.040 4.514 4.470 0.005 0.000 0.270 352 S C 0.893 175.421 174.600 -0.120 0.000 1.194 352 S CA -0.527 57.621 58.200 -0.087 0.000 0.990 352 S CB 1.382 64.545 63.200 -0.063 0.000 1.029 352 S HN 0.072 nan 8.310 nan 0.000 0.560 353 D N 0.178 120.532 120.400 -0.078 0.000 2.084 353 D HA -0.181 4.463 4.640 0.005 0.000 0.194 353 D C 1.875 178.122 176.300 -0.088 0.000 0.990 353 D CA 1.821 55.778 54.000 -0.071 0.000 0.826 353 D CB -0.316 40.465 40.800 -0.032 0.000 0.971 353 D HN 0.807 nan 8.370 nan 0.000 0.453 354 E N -0.760 119.398 120.200 -0.069 0.000 2.209 354 E HA -0.137 4.216 4.350 0.005 0.000 0.196 354 E C 1.999 178.478 176.600 -0.202 0.000 0.993 354 E CA 1.222 57.598 56.400 -0.040 0.000 0.819 354 E CB -0.367 29.401 29.700 0.114 0.000 0.745 354 E HN 0.386 nan 8.360 nan 0.000 0.477 355 G N 0.557 109.064 108.800 -0.488 0.000 2.403 355 G HA2 -0.264 3.699 3.960 0.005 0.000 0.216 355 G HA3 -0.264 3.699 3.960 0.005 0.000 0.216 355 G C 1.717 176.545 174.900 -0.120 0.000 1.154 355 G CA 0.883 45.594 45.100 -0.647 0.000 0.784 355 G HN 0.424 nan 8.290 nan 0.000 0.538 356 S N 0.608 116.223 115.700 -0.142 0.000 2.442 356 S HA -0.024 4.449 4.470 0.005 0.000 0.236 356 S C 1.882 176.403 174.600 -0.131 0.000 1.007 356 S CA 1.227 59.287 58.200 -0.233 0.000 0.965 356 S CB -0.157 62.890 63.200 -0.254 0.000 0.773 356 S HN 0.423 nan 8.310 nan 0.000 0.504 357 K N 0.738 121.114 120.400 -0.039 0.000 2.444 357 K HA 0.163 4.486 4.320 0.005 0.000 0.193 357 K C -0.023 176.628 176.600 0.085 0.000 1.024 357 K CA 0.077 56.370 56.287 0.011 0.000 1.077 357 K CB 0.092 32.599 32.500 0.011 0.000 0.833 357 K HN 0.379 nan 8.250 nan 0.000 0.517 358 Q N 2.224 122.124 119.800 0.165 0.000 2.296 358 Q HA 0.140 4.483 4.340 0.005 0.000 0.263 358 Q C -2.226 173.888 176.000 0.189 0.000 1.026 358 Q CA -1.827 54.094 55.803 0.197 0.000 0.912 358 Q CB 0.476 29.403 28.738 0.315 0.000 1.198 358 Q HN 0.157 nan 8.270 nan 0.000 0.407 359 P HA -0.036 nan 4.420 nan 0.000 0.272 359 P C 0.835 178.161 177.300 0.043 0.000 1.230 359 P CA -0.436 62.704 63.100 0.067 0.000 0.788 359 P CB 1.009 32.712 31.700 0.006 0.000 0.949 360 L N 3.775 125.037 121.223 0.065 0.000 2.051 360 L HA -0.142 4.201 4.340 0.005 0.000 0.214 360 L C -0.896 176.001 176.870 0.046 0.000 1.076 360 L CA 2.667 57.545 54.840 0.063 0.000 0.758 360 L CB -2.460 39.672 42.059 0.122 0.000 0.890 360 L HN 0.344 nan 8.230 nan 0.000 0.433 361 P HA -0.158 nan 4.420 nan 0.000 0.218 361 P C 1.489 178.723 177.300 -0.111 0.000 1.148 361 P CA 1.208 64.247 63.100 -0.102 0.000 0.822 361 P CB -0.018 31.457 31.700 -0.375 0.000 0.784 362 K N -0.279 120.015 120.400 -0.177 0.000 2.103 362 K HA 0.021 4.344 4.320 0.005 0.000 0.204 362 K C 1.966 178.242 176.600 -0.539 0.000 1.052 362 K CA 1.044 57.106 56.287 -0.375 0.000 0.945 362 K CB -0.981 31.318 32.500 -0.335 0.000 0.722 362 K HN 0.197 nan 8.250 nan 0.000 0.443 363 L N 0.707 121.800 121.223 -0.217 0.000 2.083 363 L HA -0.167 4.176 4.340 0.005 0.000 0.209 363 L C 2.203 179.058 176.870 -0.025 0.000 1.083 363 L CA 0.619 55.443 54.840 -0.028 0.000 0.752 363 L CB -0.388 41.639 42.059 -0.053 0.000 0.899 363 L HN 0.067 nan 8.230 nan 0.000 0.433 364 I N 0.084 120.619 120.570 -0.058 0.000 2.315 364 I HA -0.268 3.905 4.170 0.005 0.000 0.248 364 I C 2.185 178.289 176.117 -0.023 0.000 1.117 364 I CA 1.538 62.800 61.300 -0.063 0.000 1.404 364 I CB -1.020 36.976 38.000 -0.007 0.000 1.071 364 I HN 0.301 nan 8.210 nan 0.000 0.419 365 D N 0.671 121.027 120.400 -0.073 0.000 2.144 365 D HA -0.202 4.442 4.640 0.005 0.000 0.200 365 D C 2.108 178.427 176.300 0.032 0.000 0.978 365 D CA 1.153 55.118 54.000 -0.060 0.000 0.833 365 D CB 0.007 40.714 40.800 -0.155 0.000 0.961 365 D HN 0.109 nan 8.370 nan 0.000 0.470 366 F N 0.725 120.696 119.950 0.035 0.000 2.134 366 F HA -0.090 4.441 4.527 0.005 0.000 0.299 366 F C 2.819 178.649 175.800 0.051 0.000 1.097 366 F CA 0.847 58.869 58.000 0.037 0.000 1.264 366 F CB -1.041 37.981 39.000 0.036 0.000 1.001 366 F HN -0.073 nan 8.300 nan 0.000 0.479 367 S N -0.041 115.798 115.700 0.231 0.000 2.382 367 S HA -0.162 4.311 4.470 0.005 0.000 0.228 367 S C 2.361 177.128 174.600 0.278 0.000 1.027 367 S CA 1.032 59.353 58.200 0.202 0.000 0.991 367 S CB -0.698 62.547 63.200 0.074 0.000 0.823 367 S HN 0.362 nan 8.310 nan 0.000 0.469 368 A N 1.252 124.171 122.820 0.164 0.000 1.930 368 A HA -0.135 4.189 4.320 0.005 0.000 0.217 368 A C 2.103 179.754 177.584 0.112 0.000 1.175 368 A CA 1.203 53.311 52.037 0.119 0.000 0.627 368 A CB -0.534 18.509 19.000 0.072 0.000 0.815 368 A HN 0.520 nan 8.150 nan 0.000 0.443 369 Q N -0.482 119.398 119.800 0.135 0.000 2.084 369 Q HA -0.112 4.231 4.340 0.005 0.000 0.202 369 Q C 2.027 178.087 176.000 0.100 0.000 0.978 369 Q CA 1.602 57.476 55.803 0.118 0.000 0.844 369 Q CB -0.317 28.510 28.738 0.148 0.000 0.898 369 Q HN 0.750 nan 8.270 nan 0.000 0.426 370 I N 0.500 121.160 120.570 0.151 0.000 2.252 370 I HA -0.251 3.922 4.170 0.005 0.000 0.245 370 I C 2.418 178.564 176.117 0.047 0.000 1.102 370 I CA 0.889 62.277 61.300 0.146 0.000 1.385 370 I CB -0.425 37.737 38.000 0.271 0.000 1.064 370 I HN 0.147 nan 8.210 nan 0.000 0.414 371 A N 0.272 123.129 122.820 0.062 0.000 1.933 371 A HA -0.267 4.056 4.320 0.005 0.000 0.218 371 A C 2.332 179.813 177.584 -0.171 0.000 1.175 371 A CA 1.918 53.816 52.037 -0.231 0.000 0.628 371 A CB -0.621 18.266 19.000 -0.188 0.000 0.814 371 A HN 0.515 nan 8.150 nan 0.000 0.444 372 E N -0.543 119.616 120.200 -0.070 0.000 2.072 372 E HA -0.114 4.239 4.350 0.005 0.000 0.191 372 E C 2.091 178.575 176.600 -0.192 0.000 0.985 372 E CA 1.003 57.367 56.400 -0.061 0.000 0.801 372 E CB -0.400 29.318 29.700 0.029 0.000 0.750 372 E HN 0.514 nan 8.360 nan 0.000 0.452 373 G N 0.879 109.555 108.800 -0.207 0.000 2.418 373 G HA2 -0.222 3.741 3.960 0.005 0.000 0.217 373 G HA3 -0.222 3.741 3.960 0.005 0.000 0.217 373 G C 1.503 176.230 174.900 -0.288 0.000 1.158 373 G CA 0.730 45.642 45.100 -0.314 0.000 0.771 373 G HN 0.172 nan 8.290 nan 0.000 0.545 374 M N 1.138 120.502 119.600 -0.394 0.000 2.229 374 M HA 0.144 4.627 4.480 0.005 0.000 0.264 374 M C 2.921 178.924 176.300 -0.496 0.000 1.063 374 M CA 0.926 55.809 55.300 -0.696 0.000 1.114 374 M CB -1.075 30.529 32.600 -1.661 0.000 1.387 374 M HN 0.315 nan 8.290 nan 0.000 0.420 375 A N -0.376 122.289 122.820 -0.257 0.000 1.969 375 A HA -0.175 4.148 4.320 0.005 0.000 0.218 375 A C 2.071 179.634 177.584 -0.034 0.000 1.169 375 A CA 1.090 53.107 52.037 -0.033 0.000 0.635 375 A CB -0.938 18.072 19.000 0.016 0.000 0.810 375 A HN 0.425 nan 8.150 nan 0.000 0.445 376 F N 0.758 120.554 119.950 -0.258 0.000 2.113 376 F HA -0.118 4.413 4.527 0.006 0.000 0.297 376 F C 1.893 177.590 175.800 -0.171 0.000 1.103 376 F CA 1.536 59.390 58.000 -0.244 0.000 1.248 376 F CB -0.289 38.405 39.000 -0.511 0.000 0.999 376 F HN 0.173 nan 8.300 nan 0.000 0.475 377 I N 0.331 120.726 120.570 -0.290 0.000 2.226 377 I HA -0.289 3.884 4.170 0.005 0.000 0.245 377 I C 2.508 178.525 176.117 -0.167 0.000 1.100 377 I CA 1.833 62.965 61.300 -0.279 0.000 1.374 377 I CB -0.629 37.292 38.000 -0.132 0.000 1.057 377 I HN 0.295 nan 8.210 nan 0.000 0.413 378 E N 0.611 120.760 120.200 -0.085 0.000 2.051 378 E HA -0.269 4.084 4.350 0.005 0.000 0.192 378 E C 2.225 178.801 176.600 -0.040 0.000 0.991 378 E CA 1.184 57.599 56.400 0.026 0.000 0.799 378 E CB 0.101 29.888 29.700 0.145 0.000 0.748 378 E HN 0.388 nan 8.360 nan 0.000 0.449 379 Q N -0.007 119.732 119.800 -0.101 0.000 2.170 379 Q HA -0.100 4.244 4.340 0.005 0.000 0.203 379 Q C 1.864 177.765 176.000 -0.164 0.000 0.976 379 Q CA 0.980 56.718 55.803 -0.108 0.000 0.858 379 Q CB -0.044 28.640 28.738 -0.090 0.000 0.907 379 Q HN 0.198 nan 8.270 nan 0.000 0.433 380 R N 0.703 121.023 120.500 -0.300 0.000 2.320 380 R HA 0.065 4.409 4.340 0.005 0.000 0.211 380 R C 0.115 176.346 176.300 -0.116 0.000 0.931 380 R CA -0.092 55.840 56.100 -0.280 0.000 1.071 380 R CB -0.824 29.160 30.300 -0.526 0.000 1.025 380 R HN 0.463 nan 8.270 nan 0.000 0.495 381 N N -0.031 118.637 118.700 -0.053 0.000 2.738 381 N HA -0.282 4.462 4.740 0.005 0.000 0.249 381 N C -1.181 174.398 175.510 0.114 0.000 1.047 381 N CA 0.163 53.228 53.050 0.025 0.000 0.707 381 N CB -0.551 37.949 38.487 0.022 0.000 0.937 381 N HN 0.169 nan 8.380 nan 0.000 0.545 382 Y N 0.372 120.631 120.300 -0.068 0.000 2.686 382 Y HA 0.807 5.361 4.550 0.006 0.000 0.330 382 Y C -0.189 175.726 175.900 0.025 0.000 1.082 382 Y CA -0.711 57.370 58.100 -0.031 0.000 1.158 382 Y CB 1.230 39.649 38.460 -0.068 0.000 1.333 382 Y HN 0.107 nan 8.280 nan 0.000 0.519 383 I N 1.904 122.214 120.570 -0.435 0.000 2.656 383 I HA 0.166 4.339 4.170 0.005 0.000 0.292 383 I C 0.322 176.333 176.117 -0.176 0.000 1.144 383 I CA -0.770 60.427 61.300 -0.172 0.000 1.038 383 I CB 2.086 40.016 38.000 -0.117 0.000 1.244 383 I HN 0.705 nan 8.210 nan 0.000 0.420 384 H N 5.745 124.832 119.070 0.028 0.000 2.284 384 H HA 0.070 4.629 4.556 0.005 0.000 0.304 384 H C 1.039 176.398 175.328 0.052 0.000 1.069 384 H CA 2.293 58.408 56.048 0.111 0.000 1.327 384 H CB 0.484 30.337 29.762 0.151 0.000 1.387 384 H HN 0.656 nan 8.280 nan 0.000 0.498 385 R N -1.011 119.676 120.500 0.312 0.000 3.590 385 R HA -0.180 4.163 4.340 0.005 0.000 0.463 385 R C -0.444 176.015 176.300 0.265 0.000 0.657 385 R CA 1.316 57.532 56.100 0.193 0.000 1.512 385 R CB -1.473 28.742 30.300 -0.142 0.000 2.154 385 R HN 0.385 nan 8.270 nan 0.000 0.409 386 D N 0.208 120.883 120.400 0.459 0.000 3.256 386 D HA 0.170 4.813 4.640 0.005 0.000 0.332 386 D C -1.321 174.949 176.300 -0.051 0.000 1.327 386 D CA -0.410 53.713 54.000 0.206 0.000 0.735 386 D CB 0.444 41.350 40.800 0.176 0.000 1.280 386 D HN 0.047 nan 8.370 nan 0.000 0.572 387 L N 2.571 123.672 121.223 -0.204 0.000 2.361 387 L HA 0.528 4.871 4.340 0.005 0.000 0.278 387 L C -0.043 176.692 176.870 -0.225 0.000 1.113 387 L CA 0.631 55.206 54.840 -0.441 0.000 0.849 387 L CB -0.083 41.872 42.059 -0.174 0.000 1.155 387 L HN 0.360 nan 8.230 nan 0.000 0.452 388 R N 3.511 123.834 120.500 -0.295 0.000 2.765 388 R HA 0.567 4.910 4.340 0.005 0.000 0.277 388 R C 0.003 176.197 176.300 -0.176 0.000 1.028 388 R CA -0.348 55.550 56.100 -0.336 0.000 0.860 388 R CB 0.322 29.938 30.300 -1.140 0.000 1.270 388 R HN 0.376 nan 8.270 nan 0.000 0.484 389 A N 0.985 123.776 122.820 -0.049 0.000 2.032 389 A HA -0.121 4.202 4.320 0.005 0.000 0.221 389 A C 2.099 179.652 177.584 -0.052 0.000 1.165 389 A CA 2.172 54.198 52.037 -0.019 0.000 0.645 389 A CB -0.794 18.234 19.000 0.047 0.000 0.807 389 A HN 0.842 nan 8.150 nan 0.000 0.453 390 A N -0.246 122.512 122.820 -0.103 0.000 2.015 390 A HA -0.096 4.227 4.320 0.005 0.000 0.219 390 A C 1.454 178.995 177.584 -0.072 0.000 1.163 390 A CA 1.383 53.367 52.037 -0.088 0.000 0.646 390 A CB -0.320 18.601 19.000 -0.132 0.000 0.806 390 A HN 0.496 nan 8.150 nan 0.000 0.448 391 N N 0.011 118.660 118.700 -0.085 0.000 2.279 391 N HA 0.199 4.942 4.740 0.005 0.000 0.226 391 N C -0.658 174.866 175.510 0.023 0.000 1.126 391 N CA 0.193 53.235 53.050 -0.013 0.000 0.846 391 N CB 0.546 39.049 38.487 0.027 0.000 1.050 391 N HN 0.251 nan 8.380 nan 0.000 0.502 392 I N 1.484 122.045 120.570 -0.015 0.000 2.433 392 I HA 0.374 4.547 4.170 0.005 0.000 0.292 392 I C 0.201 176.291 176.117 -0.045 0.000 1.001 392 I CA -0.599 60.694 61.300 -0.011 0.000 1.119 392 I CB 1.625 39.606 38.000 -0.032 0.000 1.289 392 I HN -0.224 nan 8.210 nan 0.000 0.438 393 L N 5.655 126.847 121.223 -0.052 0.000 2.334 393 L HA 0.700 5.043 4.340 0.005 0.000 0.270 393 L C -0.488 176.285 176.870 -0.162 0.000 1.018 393 L CA -1.085 53.694 54.840 -0.101 0.000 0.811 393 L CB 2.169 44.173 42.059 -0.092 0.000 1.271 393 L HN 0.180 nan 8.230 nan 0.000 0.443 394 V N 0.367 120.142 119.914 -0.232 0.000 2.444 394 V HA 0.305 4.429 4.120 0.005 0.000 0.294 394 V C 0.215 176.128 176.094 -0.303 0.000 1.022 394 V CA -0.635 61.467 62.300 -0.329 0.000 0.850 394 V CB 1.610 33.092 31.823 -0.569 0.000 0.992 394 V HN 0.944 nan 8.190 nan 0.000 0.426 395 S N 4.231 119.789 115.700 -0.236 0.000 2.641 395 S HA 0.521 4.995 4.470 0.005 0.000 0.261 395 S C 1.513 176.000 174.600 -0.188 0.000 1.257 395 S CA 0.187 58.269 58.200 -0.196 0.000 0.983 395 S CB 1.382 64.509 63.200 -0.121 0.000 0.990 395 S HN 1.154 nan 8.310 nan 0.000 0.572 396 A N 0.963 123.705 122.820 -0.129 0.000 2.019 396 A HA -0.002 4.322 4.320 0.005 0.000 0.219 396 A C 2.165 179.712 177.584 -0.061 0.000 1.164 396 A CA 1.634 53.622 52.037 -0.082 0.000 0.644 396 A CB -1.325 17.657 19.000 -0.030 0.000 0.805 396 A HN 1.323 nan 8.150 nan 0.000 0.449 397 S N -1.111 114.557 115.700 -0.054 0.000 2.634 397 S HA 0.416 4.889 4.470 0.005 0.000 0.221 397 S C 0.597 175.187 174.600 -0.017 0.000 0.952 397 S CA 0.315 58.501 58.200 -0.023 0.000 0.930 397 S CB -0.572 62.621 63.200 -0.011 0.000 0.780 397 S HN 0.733 nan 8.310 nan 0.000 0.498 398 L N -0.608 120.568 121.223 -0.078 0.000 4.140 398 L HA -0.128 4.215 4.340 0.005 0.000 0.406 398 L C -0.486 176.401 176.870 0.027 0.000 1.175 398 L CA -0.326 54.472 54.840 -0.070 0.000 0.939 398 L CB -2.311 39.817 42.059 0.116 0.000 2.105 398 L HN 0.299 nan 8.230 nan 0.000 0.803 399 V N 0.001 119.897 119.914 -0.030 0.000 2.465 399 V HA 0.213 4.336 4.120 0.005 0.000 0.279 399 V C 0.877 176.944 176.094 -0.044 0.000 1.045 399 V CA -0.385 61.919 62.300 0.007 0.000 0.938 399 V CB 1.603 33.422 31.823 -0.007 0.000 0.986 399 V HN 0.323 nan 8.190 nan 0.000 0.467 400 C N 5.356 124.657 119.300 0.002 0.000 2.514 400 C HA 0.531 4.994 4.460 0.005 0.000 0.392 400 C C 0.375 175.361 174.990 -0.006 0.000 1.294 400 C CA -0.714 58.283 59.018 -0.036 0.000 1.957 400 C CB -0.073 27.671 27.740 0.007 0.000 2.541 400 C HN 0.774 nan 8.230 nan 0.000 0.569 401 K N 3.130 123.519 120.400 -0.018 0.000 2.502 401 K HA 0.537 4.860 4.320 0.005 0.000 0.254 401 K C -0.537 176.102 176.600 0.064 0.000 0.947 401 K CA -0.102 56.198 56.287 0.021 0.000 0.834 401 K CB 0.806 33.308 32.500 0.003 0.000 1.112 401 K HN 0.551 nan 8.250 nan 0.000 0.427 402 I N 2.793 123.430 120.570 0.111 0.000 2.618 402 I HA 0.218 4.391 4.170 0.005 0.000 0.284 402 I C 0.365 176.696 176.117 0.357 0.000 1.146 402 I CA -0.001 61.423 61.300 0.207 0.000 1.425 402 I CB 0.838 38.958 38.000 0.200 0.000 1.383 402 I HN 0.588 nan 8.210 nan 0.000 0.562 403 A N 3.785 126.802 122.820 0.328 0.000 2.386 403 A HA 0.578 4.901 4.320 0.005 0.000 0.308 403 A C 0.179 177.873 177.584 0.182 0.000 1.128 403 A CA -0.384 51.785 52.037 0.220 0.000 0.789 403 A CB 1.128 20.175 19.000 0.079 0.000 1.325 403 A HN 0.775 nan 8.150 nan 0.000 0.437 404 D N -1.622 118.691 120.400 -0.145 0.000 3.079 404 D HA -0.168 4.475 4.640 0.005 0.000 0.214 404 D C -0.141 175.911 176.300 -0.413 0.000 1.145 404 D CA 1.806 55.683 54.000 -0.205 0.000 0.958 404 D CB -2.009 38.798 40.800 0.012 0.000 1.117 404 D HN 0.670 nan 8.370 nan 0.000 0.416 405 F N -1.215 118.510 119.950 -0.375 0.000 2.602 405 F HA 0.388 4.918 4.527 0.005 0.000 0.385 405 F C 1.831 177.545 175.800 -0.142 0.000 1.063 405 F CA -0.018 57.604 58.000 -0.630 0.000 1.233 405 F CB 0.064 38.955 39.000 -0.181 0.000 1.067 405 F HN 0.044 nan 8.300 nan 0.000 0.564 406 G N 2.561 111.300 108.800 -0.101 0.000 2.245 406 G HA2 -0.387 3.576 3.960 0.005 0.000 0.264 406 G HA3 -0.387 3.576 3.960 0.005 0.000 0.264 406 G C 0.717 175.596 174.900 -0.036 0.000 0.985 406 G CA 0.434 45.502 45.100 -0.053 0.000 0.625 406 G HN 0.825 nan 8.290 nan 0.000 0.536 407 L N 1.280 122.463 121.223 -0.067 0.000 2.079 407 L HA 0.336 4.679 4.340 0.005 0.000 0.210 407 L C 3.028 179.865 176.870 -0.056 0.000 1.081 407 L CA 2.980 57.800 54.840 -0.033 0.000 0.752 407 L CB -0.758 41.267 42.059 -0.057 0.000 0.896 407 L HN 0.744 nan 8.230 nan 0.000 0.433 408 A N -0.654 122.131 122.820 -0.057 0.000 1.978 408 A HA -0.277 4.046 4.320 0.005 0.000 0.220 408 A C 2.507 180.074 177.584 -0.028 0.000 1.170 408 A CA 1.791 53.819 52.037 -0.014 0.000 0.636 408 A CB -0.707 18.357 19.000 0.106 0.000 0.810 408 A HN 0.515 nan 8.150 nan 0.000 0.448 409 R N -0.058 120.387 120.500 -0.092 0.000 2.193 409 R HA -0.094 4.249 4.340 0.005 0.000 0.229 409 R C 1.344 177.627 176.300 -0.029 0.000 1.110 409 R CA 1.652 57.698 56.100 -0.089 0.000 0.988 409 R CB -0.216 30.021 30.300 -0.105 0.000 0.871 409 R HN 0.532 nan 8.270 nan 0.000 0.458 410 V N -1.155 118.746 119.914 -0.022 0.000 3.444 410 V HA 0.273 4.397 4.120 0.005 0.000 0.308 410 V C 0.531 176.577 176.094 -0.080 0.000 1.371 410 V CA -0.505 61.793 62.300 -0.003 0.000 1.141 410 V CB -0.136 31.738 31.823 0.086 0.000 1.037 410 V HN -0.051 nan 8.190 nan 0.000 0.433 411 I N 1.781 122.243 120.570 -0.180 0.000 2.588 411 I HA 0.256 4.429 4.170 0.005 0.000 0.283 411 I C 1.499 177.502 176.117 -0.190 0.000 1.119 411 I CA 0.402 61.471 61.300 -0.384 0.000 1.419 411 I CB 1.173 38.680 38.000 -0.822 0.000 1.394 411 I HN 0.312 nan 8.210 nan 0.000 0.562 412 E N 2.579 122.679 120.200 -0.166 0.000 2.086 412 E HA -0.088 4.265 4.350 0.005 0.000 0.190 412 E C 0.383 176.995 176.600 0.018 0.000 0.975 412 E CA 0.202 56.576 56.400 -0.043 0.000 0.813 412 E CB -0.074 29.612 29.700 -0.024 0.000 0.768 412 E HN 0.584 nan 8.360 nan 0.000 0.457 413 D N 1.893 122.313 120.400 0.034 0.000 3.988 413 D HA -0.177 4.467 4.640 0.005 0.000 0.201 413 D C 0.605 177.002 176.300 0.161 0.000 1.147 413 D CA 0.373 54.463 54.000 0.150 0.000 0.749 413 D CB -0.025 40.954 40.800 0.299 0.000 1.190 413 D HN 0.157 nan 8.370 nan 0.000 0.621 414 N N 3.097 121.865 118.700 0.114 0.000 2.091 414 N HA -0.223 4.520 4.740 0.005 0.000 0.193 414 N C 1.300 176.863 175.510 0.087 0.000 1.021 414 N CA 1.420 54.520 53.050 0.084 0.000 0.862 414 N CB 0.078 38.600 38.487 0.058 0.000 1.018 414 N HN 0.605 nan 8.380 nan 0.000 0.429 415 E N -0.025 120.246 120.200 0.118 0.000 2.047 415 E HA -0.200 4.154 4.350 0.005 0.000 0.191 415 E C 1.676 178.338 176.600 0.103 0.000 0.987 415 E CA 0.806 57.263 56.400 0.094 0.000 0.799 415 E CB -0.183 29.591 29.700 0.123 0.000 0.752 415 E HN 0.432 nan 8.360 nan 0.000 0.449 416 Y N 1.849 122.222 120.300 0.122 0.000 2.165 416 Y HA -0.242 4.311 4.550 0.005 0.000 0.286 416 Y C 2.457 178.388 175.900 0.053 0.000 1.155 416 Y CA 1.889 60.105 58.100 0.194 0.000 1.164 416 Y CB -0.284 38.343 38.460 0.279 0.000 0.978 416 Y HN -0.054 nan 8.280 nan 0.000 0.513 417 T N -0.099 114.558 114.554 0.172 0.000 2.833 417 T HA -0.151 4.202 4.350 0.005 0.000 0.269 417 T C 1.611 176.276 174.700 -0.057 0.000 1.054 417 T CA 1.208 63.354 62.100 0.076 0.000 1.135 417 T CB -0.489 68.427 68.868 0.080 0.000 0.869 417 T HN 0.426 nan 8.240 nan 0.000 0.466 418 A N 0.676 123.425 122.820 -0.119 0.000 2.370 418 A HA 0.406 4.729 4.320 0.005 0.000 0.238 418 A C 0.690 178.043 177.584 -0.385 0.000 1.289 418 A CA -0.355 51.571 52.037 -0.185 0.000 0.885 418 A CB -0.199 18.730 19.000 -0.118 0.000 0.961 418 A HN 0.345 nan 8.150 nan 0.000 0.499 419 R N -0.001 120.068 120.500 -0.718 0.000 3.416 419 R HA -0.180 4.163 4.340 0.005 0.000 0.263 419 R C -0.755 175.043 176.300 -0.837 0.000 1.053 419 R CA 1.454 56.626 56.100 -1.547 0.000 0.705 419 R CB -2.486 27.117 30.300 -1.160 0.000 1.124 419 R HN 0.793 nan 8.270 nan 0.000 0.444 420 E N -0.936 119.009 120.200 -0.426 0.000 2.416 420 E HA 0.751 5.104 4.350 0.005 0.000 0.273 420 E C 0.326 176.946 176.600 0.034 0.000 0.935 420 E CA -0.847 55.472 56.400 -0.135 0.000 0.784 420 E CB 2.148 31.785 29.700 -0.106 0.000 1.301 420 E HN 0.335 nan 8.360 nan 0.000 0.454 421 G N -0.069 108.777 108.800 0.077 0.000 2.612 421 G HA2 0.016 3.979 3.960 0.005 0.000 0.686 421 G HA3 0.016 3.979 3.960 0.005 0.000 0.686 421 G C 0.144 175.144 174.900 0.167 0.000 1.274 421 G CA -0.342 44.833 45.100 0.124 0.000 0.849 421 G HN 0.614 nan 8.290 nan 0.000 0.595 422 A N -0.493 122.410 122.820 0.138 0.000 2.235 422 A HA 0.283 4.606 4.320 0.005 0.000 0.208 422 A C 1.954 179.632 177.584 0.157 0.000 1.172 422 A CA 1.893 54.008 52.037 0.129 0.000 0.786 422 A CB -0.203 18.845 19.000 0.081 0.000 0.804 422 A HN 0.618 nan 8.150 nan 0.000 0.479 423 K N -1.795 118.740 120.400 0.225 0.000 2.334 423 K HA 0.173 4.496 4.320 0.005 0.000 0.195 423 K C -0.215 176.665 176.600 0.467 0.000 1.045 423 K CA -0.140 56.308 56.287 0.268 0.000 1.004 423 K CB 0.188 32.844 32.500 0.259 0.000 0.837 423 K HN 0.413 nan 8.250 nan 0.000 0.510 424 F N 4.237 124.365 119.950 0.298 0.000 2.412 424 F HA 0.121 4.651 4.527 0.006 0.000 0.348 424 F C -1.826 174.086 175.800 0.186 0.000 1.102 424 F CA -2.658 55.438 58.000 0.160 0.000 1.196 424 F CB 0.867 39.817 39.000 -0.084 0.000 1.144 424 F HN -0.108 nan 8.300 nan 0.000 0.541 425 P HA -0.027 nan 4.420 nan 0.000 0.238 425 P C 1.278 178.632 177.300 0.090 0.000 1.714 425 P CA 0.249 63.296 63.100 -0.088 0.000 0.908 425 P CB -0.280 31.295 31.700 -0.209 0.000 1.893 426 I N 1.022 121.730 120.570 0.230 0.000 2.145 426 I HA -0.272 3.902 4.170 0.005 0.000 0.244 426 I C 2.065 178.281 176.117 0.164 0.000 1.075 426 I CA 1.757 63.218 61.300 0.269 0.000 1.332 426 I CB -1.064 37.054 38.000 0.197 0.000 1.033 426 I HN 0.232 nan 8.210 nan 0.000 0.410 427 K N -0.934 119.543 120.400 0.129 0.000 2.280 427 K HA -0.182 4.141 4.320 0.005 0.000 0.202 427 K C 1.798 178.411 176.600 0.021 0.000 1.047 427 K CA 1.096 57.344 56.287 -0.064 0.000 0.942 427 K CB -0.068 32.267 32.500 -0.275 0.000 0.739 427 K HN 0.477 nan 8.250 nan 0.000 0.457 428 W N 1.063 122.488 121.300 0.208 0.000 3.177 428 W HA 0.113 4.777 4.660 0.005 0.000 0.309 428 W C 0.036 176.740 176.519 0.307 0.000 1.224 428 W CA -0.116 57.399 57.345 0.284 0.000 1.718 428 W CB 0.399 29.967 29.460 0.179 0.000 1.078 428 W HN -0.182 nan 8.180 nan 0.000 0.618 429 T N 1.488 116.251 114.554 0.349 0.000 2.845 429 T HA 0.495 4.848 4.350 0.005 0.000 0.288 429 T C 0.366 174.884 174.700 -0.303 0.000 0.980 429 T CA -0.350 61.839 62.100 0.149 0.000 1.071 429 T CB 2.037 71.043 68.868 0.230 0.000 0.941 429 T HN -0.029 nan 8.240 nan 0.000 0.487 430 A N 4.964 127.493 122.820 -0.484 0.000 2.498 430 A HA 0.324 4.647 4.320 0.005 0.000 0.239 430 A C -1.165 175.989 177.584 -0.716 0.000 1.068 430 A CA -1.097 50.330 52.037 -1.017 0.000 0.766 430 A CB -0.187 18.566 19.000 -0.411 0.000 1.003 430 A HN 0.547 nan 8.150 nan 0.000 0.497 431 P HA -0.244 nan 4.420 nan 0.000 0.216 431 P C 1.396 178.536 177.300 -0.267 0.000 1.154 431 P CA 1.782 64.613 63.100 -0.448 0.000 0.865 431 P CB 0.158 31.632 31.700 -0.377 0.000 0.789 432 E N -0.199 119.884 120.200 -0.194 0.000 2.274 432 E HA -0.097 4.256 4.350 0.005 0.000 0.194 432 E C 1.773 178.297 176.600 -0.125 0.000 0.996 432 E CA 1.461 57.852 56.400 -0.014 0.000 0.840 432 E CB -0.999 28.710 29.700 0.016 0.000 0.772 432 E HN 0.164 nan 8.360 nan 0.000 0.491 433 A N 1.605 124.229 122.820 -0.327 0.000 1.930 433 A HA 0.072 4.395 4.320 0.005 0.000 0.215 433 A C 2.371 179.650 177.584 -0.508 0.000 1.176 433 A CA 0.783 52.437 52.037 -0.638 0.000 0.632 433 A CB -0.454 18.031 19.000 -0.858 0.000 0.819 433 A HN 0.211 nan 8.150 nan 0.000 0.445 434 I N 0.211 120.583 120.570 -0.330 0.000 2.202 434 I HA -0.221 3.953 4.170 0.005 0.000 0.242 434 I C 1.980 177.883 176.117 -0.357 0.000 1.091 434 I CA 1.122 62.251 61.300 -0.285 0.000 1.368 434 I CB -0.402 37.475 38.000 -0.204 0.000 1.058 434 I HN 0.301 nan 8.210 nan 0.000 0.410 435 N N 0.678 119.132 118.700 -0.411 0.000 2.216 435 N HA -0.079 4.664 4.740 0.005 0.000 0.183 435 N C 1.203 176.157 175.510 -0.926 0.000 1.017 435 N CA 1.489 54.115 53.050 -0.706 0.000 0.861 435 N CB -0.094 37.846 38.487 -0.912 0.000 0.986 435 N HN 0.325 nan 8.380 nan 0.000 0.428 436 F N -1.251 118.600 119.950 -0.165 0.000 2.729 436 F HA 0.400 4.930 4.527 0.005 0.000 0.315 436 F C 1.318 177.044 175.800 -0.123 0.000 1.102 436 F CA -0.324 57.602 58.000 -0.123 0.000 1.204 436 F CB 0.285 39.225 39.000 -0.099 0.000 1.052 436 F HN -0.048 nan 8.300 nan 0.000 0.551 437 G N 0.920 109.664 108.800 -0.094 0.000 2.249 437 G HA2 -0.292 3.671 3.960 0.005 0.000 0.273 437 G HA3 -0.292 3.671 3.960 0.005 0.000 0.273 437 G C 0.187 175.044 174.900 -0.072 0.000 1.036 437 G CA 0.439 45.488 45.100 -0.084 0.000 0.824 437 G HN 0.248 nan 8.290 nan 0.000 0.504 438 S N 0.450 116.048 115.700 -0.169 0.000 4.087 438 S HA 0.497 4.970 4.470 0.005 0.000 0.213 438 S C 0.205 174.711 174.600 -0.156 0.000 1.415 438 S CA -0.310 57.845 58.200 -0.076 0.000 0.893 438 S CB -0.227 62.957 63.200 -0.027 0.000 1.529 438 S HN 0.335 nan 8.310 nan 0.000 0.457 439 F N 2.600 122.586 119.950 0.061 0.000 2.438 439 F HA 0.444 4.974 4.527 0.005 0.000 0.356 439 F C 1.366 177.198 175.800 0.052 0.000 1.099 439 F CA -0.217 57.823 58.000 0.066 0.000 1.185 439 F CB 0.892 39.932 39.000 0.066 0.000 1.115 439 F HN 0.322 nan 8.300 nan 0.000 0.526 440 T N -0.094 114.591 114.554 0.218 0.000 2.731 440 T HA 0.304 4.657 4.350 0.005 0.000 0.300 440 T C 0.349 175.156 174.700 0.179 0.000 1.283 440 T CA -0.737 61.455 62.100 0.153 0.000 1.005 440 T CB 0.912 69.838 68.868 0.096 0.000 1.420 440 T HN 0.362 nan 8.240 nan 0.000 0.503 441 I N 0.850 121.513 120.570 0.155 0.000 2.567 441 I HA 0.028 4.201 4.170 0.005 0.000 0.257 441 I C 1.911 178.149 176.117 0.203 0.000 1.184 441 I CA 1.448 62.878 61.300 0.217 0.000 1.451 441 I CB -0.443 37.674 38.000 0.195 0.000 1.089 441 I HN 0.515 nan 8.210 nan 0.000 0.441 442 K N 0.265 120.741 120.400 0.127 0.000 2.155 442 K HA 0.018 4.341 4.320 0.005 0.000 0.203 442 K C 2.279 178.983 176.600 0.174 0.000 1.052 442 K CA 1.336 57.679 56.287 0.093 0.000 0.948 442 K CB -0.648 31.890 32.500 0.064 0.000 0.728 442 K HN 0.549 nan 8.250 nan 0.000 0.448 443 S N 1.074 116.890 115.700 0.193 0.000 2.406 443 S HA -0.097 4.377 4.470 0.005 0.000 0.228 443 S C 1.467 176.283 174.600 0.361 0.000 1.020 443 S CA 0.926 59.260 58.200 0.223 0.000 0.965 443 S CB -0.099 63.173 63.200 0.121 0.000 0.798 443 S HN 0.112 nan 8.310 nan 0.000 0.488 444 D N 1.690 122.322 120.400 0.387 0.000 2.144 444 D HA -0.003 4.640 4.640 0.005 0.000 0.200 444 D C 2.095 178.745 176.300 0.583 0.000 0.978 444 D CA 0.780 55.082 54.000 0.503 0.000 0.833 444 D CB -0.478 40.658 40.800 0.560 0.000 0.961 444 D HN 0.297 nan 8.370 nan 0.000 0.470 445 V N 1.023 121.125 119.914 0.312 0.000 2.332 445 V HA -0.220 3.904 4.120 0.005 0.000 0.248 445 V C 2.201 178.473 176.094 0.297 0.000 1.055 445 V CA 1.409 63.706 62.300 -0.004 0.000 1.038 445 V CB -0.483 31.157 31.823 -0.305 0.000 0.651 445 V HN 0.401 nan 8.190 nan 0.000 0.450 446 W N 1.154 122.577 121.300 0.205 0.000 2.335 446 W HA -0.227 4.436 4.660 0.005 0.000 0.311 446 W C 2.555 179.330 176.519 0.428 0.000 1.213 446 W CA 2.252 59.792 57.345 0.325 0.000 1.274 446 W CB -0.698 28.935 29.460 0.289 0.000 1.148 446 W HN 0.336 nan 8.180 nan 0.000 0.498 447 S N 0.736 116.893 115.700 0.762 0.000 2.370 447 S HA -0.257 4.216 4.470 0.005 0.000 0.226 447 S C 1.586 176.509 174.600 0.539 0.000 1.033 447 S CA 1.714 60.315 58.200 0.668 0.000 1.011 447 S CB -1.127 62.394 63.200 0.535 0.000 0.852 447 S HN 0.331 nan 8.310 nan 0.000 0.457 448 F N 2.514 122.690 119.950 0.376 0.000 2.161 448 F HA -0.039 4.491 4.527 0.005 0.000 0.300 448 F C 2.218 178.117 175.800 0.164 0.000 1.089 448 F CA 1.154 59.330 58.000 0.292 0.000 1.282 448 F CB -0.862 38.393 39.000 0.425 0.000 1.010 448 F HN 0.217 nan 8.300 nan 0.000 0.485 449 G N 0.906 109.787 108.800 0.136 0.000 2.418 449 G HA2 -0.216 3.748 3.960 0.005 0.000 0.217 449 G HA3 -0.216 3.748 3.960 0.005 0.000 0.217 449 G C 1.639 176.608 174.900 0.115 0.000 1.158 449 G CA 1.025 46.001 45.100 -0.207 0.000 0.771 449 G HN 0.336 nan 8.290 nan 0.000 0.545 450 I N 0.657 121.492 120.570 0.441 0.000 2.226 450 I HA -0.077 4.096 4.170 0.005 0.000 0.245 450 I C 2.621 178.850 176.117 0.186 0.000 1.100 450 I CA 0.703 62.196 61.300 0.322 0.000 1.374 450 I CB -1.145 36.973 38.000 0.197 0.000 1.057 450 I HN 0.155 nan 8.210 nan 0.000 0.413 451 L N 1.021 122.352 121.223 0.180 0.000 2.079 451 L HA -0.158 4.186 4.340 0.005 0.000 0.210 451 L C 2.380 179.166 176.870 -0.139 0.000 1.081 451 L CA 1.688 56.564 54.840 0.060 0.000 0.752 451 L CB -0.759 41.271 42.059 -0.049 0.000 0.896 451 L HN 0.110 nan 8.230 nan 0.000 0.433 452 L N -1.422 119.607 121.223 -0.325 0.000 2.042 452 L HA -0.263 4.080 4.340 0.005 0.000 0.210 452 L C 2.563 179.347 176.870 -0.143 0.000 1.076 452 L CA 1.784 56.426 54.840 -0.330 0.000 0.749 452 L CB -0.507 41.316 42.059 -0.392 0.000 0.893 452 L HN 0.416 nan 8.230 nan 0.000 0.432 453 M N -0.002 119.570 119.600 -0.047 0.000 2.132 453 M HA -0.180 4.304 4.480 0.005 0.000 0.263 453 M C 2.014 178.311 176.300 -0.005 0.000 1.065 453 M CA 1.733 57.039 55.300 0.011 0.000 1.122 453 M CB -0.260 32.391 32.600 0.086 0.000 1.365 453 M HN 0.107 nan 8.290 nan 0.000 0.411 454 E N -0.120 120.093 120.200 0.021 0.000 2.058 454 E HA -0.206 4.147 4.350 0.005 0.000 0.194 454 E C 2.049 178.646 176.600 -0.005 0.000 0.997 454 E CA 1.803 58.233 56.400 0.051 0.000 0.801 454 E CB -0.369 29.419 29.700 0.146 0.000 0.746 454 E HN 0.569 nan 8.360 nan 0.000 0.450 455 I N 0.576 121.117 120.570 -0.048 0.000 2.142 455 I HA -0.225 3.949 4.170 0.005 0.000 0.240 455 I C 2.561 178.555 176.117 -0.206 0.000 1.078 455 I CA 0.764 62.004 61.300 -0.100 0.000 1.343 455 I CB -0.269 37.685 38.000 -0.076 0.000 1.046 455 I HN 0.030 nan 8.210 nan 0.000 0.405 456 V N 0.943 120.763 119.914 -0.157 0.000 2.913 456 V HA -0.171 3.953 4.120 0.005 0.000 0.260 456 V C 2.015 178.027 176.094 -0.137 0.000 1.098 456 V CA 2.257 64.455 62.300 -0.169 0.000 1.121 456 V CB -0.684 31.089 31.823 -0.082 0.000 0.714 456 V HN 0.682 nan 8.190 nan 0.000 0.487 457 T N -4.666 109.845 114.554 -0.071 0.000 3.134 457 T HA 0.159 4.512 4.350 0.005 0.000 0.260 457 T C 0.515 175.325 174.700 0.184 0.000 1.027 457 T CA -0.028 62.116 62.100 0.072 0.000 0.913 457 T CB -0.402 68.499 68.868 0.056 0.000 1.046 457 T HN 0.440 nan 8.240 nan 0.000 0.553 458 Y N 1.013 121.326 120.300 0.021 0.000 3.689 458 Y HA -0.123 4.430 4.550 0.005 0.000 0.221 458 Y C 1.498 177.405 175.900 0.011 0.000 1.247 458 Y CA 0.849 58.955 58.100 0.009 0.000 1.671 458 Y CB -2.050 36.404 38.460 -0.010 0.000 1.521 458 Y HN 0.718 nan 8.280 nan 0.000 0.632 459 G N -0.609 108.249 108.800 0.096 0.000 2.157 459 G HA2 -0.350 3.613 3.960 0.005 0.000 0.239 459 G HA3 -0.350 3.613 3.960 0.005 0.000 0.239 459 G C 0.390 175.354 174.900 0.107 0.000 0.982 459 G CA -0.054 45.107 45.100 0.101 0.000 0.650 459 G HN 0.628 nan 8.290 nan 0.000 0.527 460 R N 0.385 120.942 120.500 0.095 0.000 2.679 460 R HA 0.313 4.656 4.340 0.005 0.000 0.268 460 R C 0.878 177.222 176.300 0.073 0.000 1.044 460 R CA -0.419 55.725 56.100 0.074 0.000 1.105 460 R CB 0.084 30.415 30.300 0.052 0.000 0.989 460 R HN 0.149 nan 8.270 nan 0.000 0.447 461 I N 4.978 125.588 120.570 0.067 0.000 2.634 461 I HA 0.122 4.295 4.170 0.005 0.000 0.284 461 I C -1.827 174.266 176.117 -0.041 0.000 1.124 461 I CA -2.360 58.977 61.300 0.062 0.000 1.417 461 I CB 0.373 38.418 38.000 0.074 0.000 1.396 461 I HN 0.531 nan 8.210 nan 0.000 0.571 462 P HA 0.119 nan 4.420 nan 0.000 0.274 462 P C -0.964 176.269 177.300 -0.111 0.000 1.231 462 P CA -0.161 62.760 63.100 -0.297 0.000 0.790 462 P CB 0.099 31.473 31.700 -0.545 0.000 0.951 463 Y N -0.676 119.544 120.300 -0.133 0.000 2.976 463 Y HA -0.179 4.374 4.550 0.005 0.000 0.204 463 Y C -1.447 174.426 175.900 -0.045 0.000 1.257 463 Y CA -0.445 57.620 58.100 -0.059 0.000 0.856 463 Y CB -2.270 36.151 38.460 -0.066 0.000 1.222 463 Y HN 0.363 nan 8.280 nan 0.000 0.442 464 P HA 0.098 nan 4.420 nan 0.000 0.258 464 P C 1.200 178.525 177.300 0.042 0.000 1.187 464 P CA 1.774 64.896 63.100 0.036 0.000 0.767 464 P CB 1.129 32.839 31.700 0.015 0.000 0.770 465 G N 2.800 111.623 108.800 0.038 0.000 2.217 465 G HA2 -0.242 3.721 3.960 0.005 0.000 0.246 465 G HA3 -0.242 3.721 3.960 0.005 0.000 0.246 465 G C 0.143 175.052 174.900 0.016 0.000 0.990 465 G CA -0.100 45.014 45.100 0.023 0.000 0.627 465 G HN 0.476 nan 8.290 nan 0.000 0.522 466 M N 1.695 121.314 119.600 0.031 0.000 2.342 466 M HA 0.547 5.030 4.480 0.005 0.000 0.332 466 M C 0.956 177.251 176.300 -0.008 0.000 1.166 466 M CA -0.095 55.206 55.300 0.002 0.000 1.086 466 M CB 1.670 34.276 32.600 0.011 0.000 1.541 466 M HN 0.446 nan 8.290 nan 0.000 0.462 467 S N 0.666 116.347 115.700 -0.032 0.000 2.687 467 S HA 0.344 4.818 4.470 0.005 0.000 0.283 467 S C 0.380 174.947 174.600 -0.055 0.000 1.170 467 S CA -0.815 57.370 58.200 -0.027 0.000 1.008 467 S CB 0.955 64.142 63.200 -0.022 0.000 1.026 467 S HN 0.818 nan 8.310 nan 0.000 0.541 468 N N 1.496 120.176 118.700 -0.034 0.000 2.094 468 N HA -0.075 4.669 4.740 0.005 0.000 0.191 468 N C -1.204 174.262 175.510 -0.074 0.000 1.023 468 N CA 1.384 54.406 53.050 -0.047 0.000 0.857 468 N CB -1.020 37.472 38.487 0.009 0.000 1.013 468 N HN 0.546 nan 8.380 nan 0.000 0.426 469 P HA -0.114 nan 4.420 nan 0.000 0.217 469 P C 0.627 177.877 177.300 -0.084 0.000 1.150 469 P CA 1.189 64.250 63.100 -0.066 0.000 0.832 469 P CB 0.086 31.757 31.700 -0.049 0.000 0.787 470 E N -0.686 119.461 120.200 -0.089 0.000 2.107 470 E HA -0.087 4.266 4.350 0.005 0.000 0.191 470 E C 1.921 178.434 176.600 -0.145 0.000 0.982 470 E CA 0.887 57.223 56.400 -0.106 0.000 0.809 470 E CB -0.530 29.110 29.700 -0.099 0.000 0.756 470 E HN 0.067 nan 8.360 nan 0.000 0.459 471 V N 1.664 121.461 119.914 -0.194 0.000 2.307 471 V HA -0.242 3.882 4.120 0.005 0.000 0.245 471 V C 2.272 178.233 176.094 -0.222 0.000 1.045 471 V CA 1.444 63.551 62.300 -0.321 0.000 1.024 471 V CB -0.397 31.086 31.823 -0.566 0.000 0.651 471 V HN 0.258 nan 8.190 nan 0.000 0.449 472 I N -0.715 119.752 120.570 -0.171 0.000 2.208 472 I HA -0.222 3.951 4.170 0.005 0.000 0.245 472 I C 2.844 178.910 176.117 -0.086 0.000 1.097 472 I CA 1.338 62.562 61.300 -0.127 0.000 1.363 472 I CB -0.454 37.476 38.000 -0.116 0.000 1.051 472 I HN 0.212 nan 8.210 nan 0.000 0.413 473 R N 0.865 121.317 120.500 -0.080 0.000 2.066 473 R HA -0.044 4.299 4.340 0.005 0.000 0.232 473 R C 2.374 178.658 176.300 -0.027 0.000 1.131 473 R CA 1.573 57.641 56.100 -0.054 0.000 0.955 473 R CB -0.834 29.430 30.300 -0.059 0.000 0.851 473 R HN 0.370 nan 8.270 nan 0.000 0.432 474 A N 1.208 124.004 122.820 -0.039 0.000 1.877 474 A HA -0.126 4.197 4.320 0.005 0.000 0.216 474 A C 2.403 180.071 177.584 0.140 0.000 1.186 474 A CA 1.211 53.258 52.037 0.018 0.000 0.620 474 A CB -0.658 18.294 19.000 -0.079 0.000 0.822 474 A HN 0.222 nan 8.150 nan 0.000 0.443 475 L N -0.763 120.531 121.223 0.119 0.000 2.079 475 L HA -0.223 4.120 4.340 0.005 0.000 0.210 475 L C 2.529 179.472 176.870 0.122 0.000 1.081 475 L CA 1.698 56.633 54.840 0.159 0.000 0.752 475 L CB -0.628 41.515 42.059 0.140 0.000 0.896 475 L HN 0.477 nan 8.230 nan 0.000 0.433 476 E N -0.070 120.167 120.200 0.060 0.000 2.204 476 E HA -0.207 4.147 4.350 0.005 0.000 0.194 476 E C 2.556 179.191 176.600 0.059 0.000 0.989 476 E CA 1.182 57.609 56.400 0.045 0.000 0.824 476 E CB -0.104 29.600 29.700 0.007 0.000 0.756 476 E HN 0.513 nan 8.360 nan 0.000 0.477 477 R N 0.478 121.019 120.500 0.069 0.000 2.193 477 R HA 0.107 4.450 4.340 0.005 0.000 0.213 477 R C 1.871 178.230 176.300 0.098 0.000 1.055 477 R CA 1.366 57.509 56.100 0.072 0.000 0.995 477 R CB -0.561 29.778 30.300 0.064 0.000 0.893 477 R HN 0.352 nan 8.270 nan 0.000 0.459 478 G N -2.656 106.222 108.800 0.129 0.000 2.205 478 G HA2 -0.188 3.775 3.960 0.005 0.000 0.180 478 G HA3 -0.188 3.775 3.960 0.005 0.000 0.180 478 G C 0.114 175.102 174.900 0.148 0.000 1.004 478 G CA 0.046 45.222 45.100 0.126 0.000 0.670 478 G HN 0.777 nan 8.290 nan 0.000 0.496 479 Y N 2.764 123.100 120.300 0.061 0.000 2.578 479 Y HA 0.606 5.159 4.550 0.006 0.000 0.339 479 Y C 0.496 176.436 175.900 0.067 0.000 1.231 479 Y CA 0.005 58.142 58.100 0.062 0.000 1.461 479 Y CB 0.534 39.027 38.460 0.055 0.000 1.323 479 Y HN 0.198 nan 8.280 nan 0.000 0.590 480 R N 5.721 125.698 120.500 -0.870 0.000 2.604 480 R HA 0.262 4.605 4.340 0.005 0.000 0.270 480 R C -1.070 174.659 176.300 -0.953 0.000 1.052 480 R CA -1.018 54.675 56.100 -0.679 0.000 0.902 480 R CB 1.695 31.862 30.300 -0.221 0.000 1.233 480 R HN 0.876 nan 8.270 nan 0.000 0.455 481 M N 4.554 123.703 119.600 -0.751 0.000 2.261 481 M HA 0.055 4.538 4.480 0.005 0.000 0.350 481 M C -1.576 174.660 176.300 -0.106 0.000 1.343 481 M CA -0.459 54.569 55.300 -0.454 0.000 1.003 481 M CB 0.155 32.455 32.600 -0.501 0.000 1.848 481 M HN 0.165 nan 8.290 nan 0.000 0.456 482 P HA 0.078 nan 4.420 nan 0.000 0.272 482 P C -1.028 176.160 177.300 -0.187 0.000 1.240 482 P CA -0.308 62.752 63.100 -0.067 0.000 0.791 482 P CB 0.533 32.200 31.700 -0.055 0.000 0.978 483 R N 1.909 122.036 120.500 -0.621 0.000 2.347 483 R HA 0.303 4.646 4.340 0.005 0.000 0.304 483 R C -1.991 174.123 176.300 -0.310 0.000 1.072 483 R CA -1.343 54.291 56.100 -0.778 0.000 0.980 483 R CB -0.457 29.065 30.300 -1.296 0.000 0.986 483 R HN 0.360 nan 8.270 nan 0.000 0.448 484 P HA -0.012 nan 4.420 nan 0.000 0.272 484 P C -0.014 177.245 177.300 -0.068 0.000 1.230 484 P CA -0.361 62.693 63.100 -0.076 0.000 0.788 484 P CB 0.768 32.453 31.700 -0.024 0.000 0.949 485 E N 1.253 121.431 120.200 -0.036 0.000 2.085 485 E HA -0.242 4.111 4.350 0.005 0.000 0.194 485 E C 0.557 177.157 176.600 0.000 0.000 0.994 485 E CA 1.174 57.561 56.400 -0.022 0.000 0.801 485 E CB -0.135 29.561 29.700 -0.008 0.000 0.743 485 E HN 0.321 nan 8.360 nan 0.000 0.453 486 N N 0.109 118.823 118.700 0.024 0.000 2.362 486 N HA 0.002 4.745 4.740 0.005 0.000 0.211 486 N C -0.840 174.699 175.510 0.049 0.000 1.170 486 N CA 0.165 53.245 53.050 0.051 0.000 0.828 486 N CB -0.024 38.517 38.487 0.090 0.000 1.034 486 N HN 0.064 nan 8.380 nan 0.000 0.475 487 C N 3.192 122.505 119.300 0.021 0.000 2.271 487 C HA 0.398 4.861 4.460 0.005 0.000 0.323 487 C C -2.189 172.825 174.990 0.040 0.000 1.245 487 C CA -1.997 57.036 59.018 0.026 0.000 1.548 487 C CB 0.348 28.092 27.740 0.007 0.000 2.214 487 C HN 0.230 nan 8.230 nan 0.000 0.477 488 P HA 0.053 nan 4.420 nan 0.000 0.267 488 P C 0.507 177.880 177.300 0.121 0.000 1.200 488 P CA 0.712 63.879 63.100 0.112 0.000 0.772 488 P CB 0.765 32.583 31.700 0.196 0.000 0.855 489 E N 1.489 121.744 120.200 0.091 0.000 2.118 489 E HA -0.229 4.125 4.350 0.005 0.000 0.195 489 E C 1.526 178.213 176.600 0.146 0.000 0.992 489 E CA 1.524 57.992 56.400 0.115 0.000 0.804 489 E CB -0.059 29.681 29.700 0.067 0.000 0.741 489 E HN 0.540 nan 8.360 nan 0.000 0.458 490 E N 0.639 120.919 120.200 0.133 0.000 2.110 490 E HA -0.179 4.174 4.350 0.005 0.000 0.193 490 E C 1.847 178.593 176.600 0.243 0.000 0.988 490 E CA 0.534 57.027 56.400 0.155 0.000 0.804 490 E CB -0.142 29.591 29.700 0.055 0.000 0.745 490 E HN 0.115 nan 8.360 nan 0.000 0.458 491 L N -0.552 120.829 121.223 0.263 0.000 2.109 491 L HA -0.091 4.252 4.340 0.005 0.000 0.207 491 L C 2.054 178.922 176.870 -0.003 0.000 1.086 491 L CA 1.511 56.369 54.840 0.031 0.000 0.760 491 L CB -0.501 41.501 42.059 -0.095 0.000 0.910 491 L HN 0.149 nan 8.230 nan 0.000 0.437 492 Y N 0.380 120.639 120.300 -0.068 0.000 2.242 492 Y HA -0.213 4.340 4.550 0.005 0.000 0.291 492 Y C 2.394 178.204 175.900 -0.151 0.000 1.137 492 Y CA 1.730 59.759 58.100 -0.117 0.000 1.181 492 Y CB -0.341 38.083 38.460 -0.059 0.000 0.989 492 Y HN 0.335 nan 8.280 nan 0.000 0.527 493 N N 0.585 119.232 118.700 -0.088 0.000 2.149 493 N HA -0.206 4.537 4.740 0.005 0.000 0.188 493 N C 1.964 177.330 175.510 -0.239 0.000 1.019 493 N CA 1.952 54.905 53.050 -0.163 0.000 0.857 493 N CB -0.425 38.043 38.487 -0.032 0.000 0.997 493 N HN 0.452 nan 8.380 nan 0.000 0.426 494 I N 1.001 121.460 120.570 -0.185 0.000 2.179 494 I HA -0.242 3.931 4.170 0.005 0.000 0.242 494 I C 2.268 178.141 176.117 -0.407 0.000 1.088 494 I CA 0.901 62.087 61.300 -0.189 0.000 1.357 494 I CB -0.233 37.713 38.000 -0.090 0.000 1.051 494 I HN 0.074 nan 8.210 nan 0.000 0.409 495 M N -0.289 118.946 119.600 -0.608 0.000 2.073 495 M HA -0.265 4.218 4.480 0.005 0.000 0.258 495 M C 2.448 177.879 176.300 -1.449 0.000 1.070 495 M CA 1.804 56.403 55.300 -1.169 0.000 1.103 495 M CB -0.454 31.358 32.600 -1.312 0.000 1.321 495 M HN 0.212 nan 8.290 nan 0.000 0.405 496 M N -0.198 118.788 119.600 -1.024 0.000 2.149 496 M HA -0.179 4.305 4.480 0.005 0.000 0.261 496 M C 2.077 178.135 176.300 -0.403 0.000 1.064 496 M CA 1.810 56.738 55.300 -0.620 0.000 1.102 496 M CB -1.160 31.155 32.600 -0.474 0.000 1.369 496 M HN 0.288 nan 8.290 nan 0.000 0.408 497 R N -1.161 119.116 120.500 -0.372 0.000 2.115 497 R HA -0.066 4.277 4.340 0.005 0.000 0.226 497 R C 2.350 178.506 176.300 -0.240 0.000 1.100 497 R CA 1.213 57.175 56.100 -0.230 0.000 0.980 497 R CB -0.476 29.724 30.300 -0.166 0.000 0.875 497 R HN 0.374 nan 8.270 nan 0.000 0.445 498 C N -0.458 118.601 119.300 -0.402 0.000 2.435 498 C HA -0.061 4.402 4.460 0.005 0.000 0.279 498 C C 1.273 176.099 174.990 -0.273 0.000 1.321 498 C CA 0.036 58.847 59.018 -0.345 0.000 1.752 498 C CB -0.632 26.829 27.740 -0.464 0.000 1.959 498 C HN 0.585 nan 8.230 nan 0.000 0.500 499 W N 1.605 122.624 121.300 -0.468 0.000 3.314 499 W HA 0.294 4.957 4.660 0.006 0.000 0.419 499 W C 0.431 176.783 176.519 -0.277 0.000 1.021 499 W CA -0.763 56.063 57.345 -0.864 0.000 1.935 499 W CB -0.954 27.883 29.460 -1.039 0.000 1.008 499 W HN 0.203 nan 8.180 nan 0.000 0.803 500 K N 0.752 121.241 120.400 0.149 0.000 2.350 500 K HA -0.029 4.294 4.320 0.005 0.000 0.279 500 K C 1.136 177.954 176.600 0.363 0.000 1.027 500 K CA -0.067 56.334 56.287 0.190 0.000 0.969 500 K CB 0.967 33.524 32.500 0.094 0.000 0.954 500 K HN 0.016 nan 8.250 nan 0.000 0.474 501 N N 2.398 121.274 118.700 0.295 0.000 2.120 501 N HA -0.144 4.599 4.740 0.005 0.000 0.188 501 N C -0.258 175.354 175.510 0.170 0.000 1.024 501 N CA 1.276 54.485 53.050 0.266 0.000 0.852 501 N CB 0.347 38.937 38.487 0.171 0.000 1.003 501 N HN 0.326 nan 8.380 nan 0.000 0.424 502 R N 1.053 121.627 120.500 0.123 0.000 2.248 502 R HA 0.123 4.466 4.340 0.005 0.000 0.328 502 R C -1.638 174.711 176.300 0.082 0.000 1.067 502 R CA -1.373 54.771 56.100 0.075 0.000 0.924 502 R CB 0.883 31.209 30.300 0.043 0.000 1.013 502 R HN 0.353 nan 8.270 nan 0.000 0.454 503 P HA -0.251 nan 4.420 nan 0.000 0.216 503 P C 0.828 178.149 177.300 0.036 0.000 1.150 503 P CA 1.439 64.583 63.100 0.072 0.000 0.843 503 P CB 0.262 31.991 31.700 0.049 0.000 0.787 504 E N 0.893 121.102 120.200 0.015 0.000 2.409 504 E HA -0.170 4.183 4.350 0.005 0.000 0.198 504 E C 1.295 177.883 176.600 -0.019 0.000 1.024 504 E CA 0.988 57.384 56.400 -0.006 0.000 0.861 504 E CB -0.869 28.824 29.700 -0.012 0.000 0.788 504 E HN 0.403 nan 8.360 nan 0.000 0.521 505 E N 0.472 120.669 120.200 -0.006 0.000 2.479 505 E HA 0.106 4.460 4.350 0.005 0.000 0.193 505 E C 0.067 176.643 176.600 -0.040 0.000 1.049 505 E CA -0.236 56.150 56.400 -0.023 0.000 0.870 505 E CB 0.342 30.039 29.700 -0.005 0.000 0.944 505 E HN 0.167 nan 8.360 nan 0.000 0.492 506 R N 2.105 122.589 120.500 -0.027 0.000 2.459 506 R HA 0.203 4.546 4.340 0.005 0.000 0.281 506 R C -2.180 174.052 176.300 -0.113 0.000 1.050 506 R CA -1.664 54.403 56.100 -0.056 0.000 1.055 506 R CB 0.268 30.563 30.300 -0.009 0.000 1.045 506 R HN -0.012 nan 8.270 nan 0.000 0.495 507 P HA -0.010 nan 4.420 nan 0.000 0.273 507 P C -0.398 176.792 177.300 -0.182 0.000 1.250 507 P CA -0.296 62.703 63.100 -0.168 0.000 0.793 507 P CB 0.599 32.238 31.700 -0.103 0.000 1.011 508 T N -2.535 111.948 114.554 -0.117 0.000 2.874 508 T HA 0.253 4.606 4.350 0.005 0.000 0.281 508 T C 1.025 175.646 174.700 -0.132 0.000 0.994 508 T CA -0.294 61.736 62.100 -0.116 0.000 1.015 508 T CB 0.022 68.885 68.868 -0.007 0.000 1.028 508 T HN 0.108 nan 8.240 nan 0.000 0.523 509 F N 0.114 120.038 119.950 -0.044 0.000 2.293 509 F HA 0.103 4.633 4.527 0.005 0.000 0.300 509 F C 2.574 178.323 175.800 -0.085 0.000 1.086 509 F CA 1.096 59.018 58.000 -0.129 0.000 1.375 509 F CB -0.503 38.403 39.000 -0.156 0.000 1.045 509 F HN 0.858 nan 8.300 nan 0.000 0.516 510 E N -0.566 119.720 120.200 0.143 0.000 2.085 510 E HA -0.307 4.046 4.350 0.005 0.000 0.194 510 E C 2.199 178.848 176.600 0.083 0.000 0.994 510 E CA 1.480 57.937 56.400 0.095 0.000 0.801 510 E CB -0.453 29.299 29.700 0.087 0.000 0.743 510 E HN 0.486 nan 8.360 nan 0.000 0.453 511 Y N 1.043 121.329 120.300 -0.023 0.000 2.133 511 Y HA -0.146 4.408 4.550 0.006 0.000 0.287 511 Y C 2.062 177.941 175.900 -0.036 0.000 1.134 511 Y CA 1.844 59.924 58.100 -0.034 0.000 1.133 511 Y CB -0.259 38.168 38.460 -0.055 0.000 0.987 511 Y HN 0.027 nan 8.280 nan 0.000 0.502 512 I N 0.362 120.935 120.570 0.006 0.000 2.194 512 I HA -0.409 3.764 4.170 0.005 0.000 0.246 512 I C 2.661 178.713 176.117 -0.109 0.000 1.093 512 I CA 1.987 63.238 61.300 -0.081 0.000 1.355 512 I CB -0.527 37.397 38.000 -0.128 0.000 1.046 512 I HN 0.396 nan 8.210 nan 0.000 0.413 513 Q N 0.670 120.428 119.800 -0.071 0.000 2.050 513 Q HA -0.236 4.107 4.340 0.005 0.000 0.202 513 Q C 2.400 178.359 176.000 -0.070 0.000 0.980 513 Q CA 2.439 58.212 55.803 -0.049 0.000 0.840 513 Q CB -0.035 28.692 28.738 -0.019 0.000 0.898 513 Q HN 0.617 nan 8.270 nan 0.000 0.424 514 S N -0.608 115.021 115.700 -0.120 0.000 2.359 514 S HA -0.133 4.340 4.470 0.005 0.000 0.224 514 S C 1.991 176.487 174.600 -0.173 0.000 1.035 514 S CA 1.540 59.654 58.200 -0.143 0.000 1.018 514 S CB -0.816 62.274 63.200 -0.183 0.000 0.876 514 S HN 0.261 nan 8.310 nan 0.000 0.448 515 V N 2.075 121.817 119.914 -0.287 0.000 2.407 515 V HA -0.074 4.049 4.120 0.005 0.000 0.248 515 V C 2.573 178.670 176.094 0.005 0.000 1.055 515 V CA 1.778 63.964 62.300 -0.190 0.000 1.049 515 V CB -0.805 30.860 31.823 -0.262 0.000 0.662 515 V HN 0.481 nan 8.190 nan 0.000 0.455 516 L N -0.603 120.614 121.223 -0.011 0.000 2.131 516 L HA -0.087 4.256 4.340 0.005 0.000 0.206 516 L C 2.326 179.236 176.870 0.067 0.000 1.087 516 L CA 1.142 55.995 54.840 0.021 0.000 0.767 516 L CB -0.703 41.357 42.059 0.002 0.000 0.917 516 L HN 0.292 nan 8.230 nan 0.000 0.441 517 D N 0.288 120.710 120.400 0.037 0.000 2.149 517 D HA -0.158 4.485 4.640 0.005 0.000 0.198 517 D C 0.898 177.243 176.300 0.074 0.000 0.990 517 D CA 1.273 55.302 54.000 0.047 0.000 0.839 517 D CB -0.062 40.747 40.800 0.016 0.000 0.948 517 D HN 0.304 nan 8.370 nan 0.000 0.460 518 D N -0.698 119.736 120.400 0.058 0.000 2.615 518 D HA 0.020 4.663 4.640 0.005 0.000 0.236 518 D C 1.117 177.454 176.300 0.062 0.000 1.233 518 D CA -0.349 53.683 54.000 0.054 0.000 0.829 518 D CB -0.171 40.628 40.800 -0.001 0.000 1.024 518 D HN 0.064 nan 8.370 nan 0.000 0.490 519 F N 0.631 120.535 119.950 -0.077 0.000 2.202 519 F HA -0.155 4.375 4.527 0.005 0.000 0.301 519 F C 0.359 175.969 175.800 -0.318 0.000 1.082 519 F CA 1.307 59.176 58.000 -0.218 0.000 1.313 519 F CB 0.105 38.936 39.000 -0.281 0.000 1.024 519 F HN -0.077 nan 8.300 nan 0.000 0.495 520 Y N -0.868 119.460 120.300 0.047 0.000 2.719 520 Y HA 0.326 4.879 4.550 0.005 0.000 0.335 520 Y C 1.149 177.019 175.900 -0.050 0.000 1.198 520 Y CA -0.629 57.449 58.100 -0.036 0.000 1.274 520 Y CB -0.008 38.471 38.460 0.032 0.000 1.500 520 Y HN -0.189 nan 8.280 nan 0.000 0.616 521 T N -0.147 114.522 114.554 0.192 0.000 3.886 521 T HA -0.204 4.149 4.350 0.005 0.000 0.371 521 T C 0.758 175.467 174.700 0.015 0.000 0.760 521 T CA 0.072 62.211 62.100 0.066 0.000 1.966 521 T CB -2.074 66.821 68.868 0.045 0.000 1.793 521 T HN 1.107 nan 8.240 nan 0.000 0.798 522 A N 0.777 123.595 122.820 -0.003 0.000 2.623 522 A HA -0.275 4.048 4.320 0.005 0.000 0.260 522 A C 1.852 179.405 177.584 -0.052 0.000 1.768 522 A CA 2.501 54.506 52.037 -0.053 0.000 1.052 522 A CB -1.837 17.138 19.000 -0.043 0.000 0.464 522 A HN 1.011 nan 8.150 nan 0.000 0.414 523 T N 0.573 115.103 114.554 -0.040 0.000 2.732 523 T HA 0.444 4.798 4.350 0.005 0.000 0.365 523 T C 0.255 174.937 174.700 -0.030 0.000 1.077 523 T CA 0.998 63.077 62.100 -0.036 0.000 1.044 523 T CB 0.012 68.863 68.868 -0.029 0.000 1.220 523 T HN 1.504 nan 8.240 nan 0.000 0.517 524 E N -2.103 118.080 120.200 -0.027 0.000 6.022 524 E HA 0.014 4.368 4.350 0.005 0.000 0.552 524 E C -1.228 175.357 176.600 -0.024 0.000 1.276 524 E CA -0.431 55.954 56.400 -0.025 0.000 3.043 524 E CB -0.875 28.812 29.700 -0.021 0.000 0.783 524 E HN 0.403 nan 8.360 nan 0.000 0.263 525 S N 1.428 117.113 115.700 -0.025 0.000 2.686 525 S HA 0.078 4.552 4.470 0.005 0.000 0.223 525 S C 0.050 174.633 174.600 -0.028 0.000 0.885 525 S CA 0.204 58.390 58.200 -0.024 0.000 1.115 525 S CB -0.104 63.083 63.200 -0.021 0.000 1.459 525 S HN 0.589 nan 8.310 nan 0.000 0.444 529 E N 1.282 121.451 120.200 -0.051 0.000 2.231 529 E HA 0.567 4.920 4.350 0.005 0.000 0.277 529 E C -0.879 175.787 176.600 0.110 0.000 0.999 529 E CA -0.689 55.732 56.400 0.035 0.000 0.827 529 E CB 1.251 30.967 29.700 0.027 0.000 1.101 529 E HN 0.361 nan 8.360 nan 0.000 0.393 530 I N 5.389 126.053 120.570 0.158 0.000 2.355 530 I HA 0.446 4.619 4.170 0.005 0.000 0.288 530 I C -2.475 173.717 176.117 0.125 0.000 0.999 530 I CA -1.666 59.734 61.300 0.167 0.000 1.163 530 I CB 1.150 39.249 38.000 0.164 0.000 1.316 530 I HN 0.523 nan 8.210 nan 0.000 0.454 531 P HA 0.000 nan 4.420 nan 0.000 0.216 531 P CA 0.000 63.151 63.100 0.084 0.000 0.800 531 P CB 0.000 31.747 31.700 0.079 0.000 0.726