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 2i36_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNGTEGPNFY VPFSNKTGVV RSPFEAPQYY LAEPWQFSML AAYMFLLIML DATA SEQUENCE GFPINFLTLY VTVQHKKLRT PLNYILLNLA VADLFMVFGG FTTTLYTSLH DATA SEQUENCE GYFVFGPTGc NLEGFFATLG GEIALWSLVV LAIERYVVVC KPMSNFRFGE DATA SEQUENCE NHAIMGVAFT WVMALACAAP PLVGWSRYIP EGMQCScGID YYTPHEETNN DATA SEQUENCE ESFVIYMFVV HFIIPLIVIF FCYGQLVFTV KEAAAQQQES ATTQKAEKEV DATA SEQUENCE TRMVIIMVIA FLICWLPYAG VAFYIFTHQG SDFGPIFMTI PAFFAKTSAV DATA SEQUENCE YNPVIYIMMN KQFRNCMVTT LCCGKN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 N N -0.484 118.235 118.700 0.031 0.000 2.428 2 N HA 0.217 4.956 4.740 -0.001 0.000 0.181 2 N C 0.547 176.071 175.510 0.023 0.000 1.028 2 N CA 1.009 54.081 53.050 0.037 0.000 0.877 2 N CB 1.121 39.678 38.487 0.117 0.000 1.064 2 N HN 0.774 nan 8.380 nan 0.000 0.434 3 G N -0.565 108.267 108.800 0.053 0.000 3.214 3 G HA2 0.523 4.483 3.960 -0.001 0.000 0.188 3 G HA3 0.523 4.483 3.960 -0.001 0.000 0.188 3 G C -1.330 173.495 174.900 -0.125 0.000 1.126 3 G CA -0.070 45.022 45.100 -0.014 0.000 0.796 3 G HN 0.058 nan 8.290 nan 0.000 0.631 4 T N 0.315 114.665 114.554 -0.340 0.000 2.993 4 T HA 0.534 4.884 4.350 -0.001 0.000 0.312 4 T C -1.013 173.349 174.700 -0.562 0.000 1.115 4 T CA -0.602 61.318 62.100 -0.299 0.000 1.027 4 T CB 2.666 71.495 68.868 -0.066 0.000 1.116 4 T HN 0.446 nan 8.240 nan 0.000 0.464 5 E N 0.843 120.804 120.200 -0.398 0.000 2.254 5 E HA 0.747 5.097 4.350 -0.001 0.000 0.261 5 E C -0.145 176.152 176.600 -0.505 0.000 1.051 5 E CA -0.422 55.751 56.400 -0.378 0.000 0.902 5 E CB 1.833 31.443 29.700 -0.150 0.000 1.168 5 E HN 0.886 nan 8.360 nan 0.000 0.423 6 G N 0.598 108.949 108.800 -0.749 0.000 2.749 6 G HA2 0.311 4.270 3.960 -0.001 0.000 0.300 6 G HA3 0.311 4.270 3.960 -0.001 0.000 0.300 6 G C -2.280 172.308 174.900 -0.520 0.000 1.352 6 G CA -0.713 43.708 45.100 -1.132 0.000 0.789 6 G HN 0.345 nan 8.290 nan 0.000 0.509 7 P HA -0.040 nan 4.420 nan 0.000 0.219 7 P C 0.645 177.923 177.300 -0.037 0.000 1.150 7 P CA 1.204 64.287 63.100 -0.029 0.000 0.814 7 P CB 0.533 32.274 31.700 0.068 0.000 0.787 8 N N -2.118 116.602 118.700 0.034 0.000 2.129 8 N HA 0.117 4.856 4.740 -0.001 0.000 0.222 8 N C -0.481 175.227 175.510 0.331 0.000 1.303 8 N CA -0.160 52.988 53.050 0.164 0.000 0.897 8 N CB 0.763 39.389 38.487 0.233 0.000 1.093 8 N HN 0.072 nan 8.380 nan 0.000 0.501 9 F N -0.286 119.800 119.950 0.227 0.000 2.507 9 F HA 0.495 5.021 4.527 -0.001 0.000 0.325 9 F C -1.098 174.751 175.800 0.082 0.000 1.116 9 F CA -1.288 56.797 58.000 0.142 0.000 0.930 9 F CB 0.308 39.351 39.000 0.071 0.000 1.146 9 F HN -0.174 nan 8.300 nan 0.000 0.447 10 Y N 3.717 124.031 120.300 0.023 0.000 2.331 10 Y HA 0.712 5.262 4.550 -0.001 0.000 0.338 10 Y C -1.389 174.499 175.900 -0.021 0.000 0.992 10 Y CA -0.984 57.066 58.100 -0.082 0.000 1.121 10 Y CB 1.712 39.973 38.460 -0.332 0.000 1.184 10 Y HN 0.638 nan 8.280 nan 0.000 0.469 11 V N 8.345 128.265 119.914 0.011 0.000 2.483 11 V HA 0.308 4.428 4.120 -0.001 0.000 0.297 11 V C -2.320 173.828 176.094 0.090 0.000 1.027 11 V CA -2.015 60.373 62.300 0.146 0.000 0.855 11 V CB 1.708 33.659 31.823 0.213 0.000 0.995 11 V HN 0.701 nan 8.190 nan 0.000 0.424 12 P HA 0.236 nan 4.420 nan 0.000 0.232 12 P C -0.825 176.564 177.300 0.148 0.000 1.738 12 P CA 0.456 63.617 63.100 0.102 0.000 0.948 12 P CB -0.587 30.955 31.700 -0.264 0.000 1.943 13 F N -0.270 119.700 119.950 0.033 0.000 2.615 13 F HA 0.317 4.844 4.527 -0.001 0.000 0.312 13 F C -0.195 175.621 175.800 0.026 0.000 1.119 13 F CA -0.568 57.467 58.000 0.058 0.000 0.979 13 F CB 1.578 40.668 39.000 0.150 0.000 1.266 13 F HN -0.327 nan 8.300 nan 0.000 0.444 14 S N 2.861 118.584 115.700 0.038 0.000 2.576 14 S HA 0.039 4.508 4.470 -0.001 0.000 0.276 14 S C 0.474 175.199 174.600 0.207 0.000 1.339 14 S CA -0.495 57.746 58.200 0.068 0.000 1.039 14 S CB 0.683 63.860 63.200 -0.039 0.000 0.902 14 S HN 0.619 nan 8.310 nan 0.000 0.516 15 N N 1.286 120.046 118.700 0.101 0.000 2.482 15 N HA 0.006 4.746 4.740 -0.001 0.000 0.220 15 N C 1.312 176.861 175.510 0.065 0.000 1.255 15 N CA 0.061 53.152 53.050 0.068 0.000 0.850 15 N CB -0.233 38.267 38.487 0.021 0.000 1.127 15 N HN 0.655 nan 8.380 nan 0.000 0.475 16 K N -0.867 119.593 120.400 0.100 0.000 2.032 16 K HA -0.157 4.163 4.320 -0.001 0.000 0.209 16 K C 1.409 178.055 176.600 0.076 0.000 1.048 16 K CA 1.964 58.296 56.287 0.075 0.000 0.927 16 K CB -0.056 32.484 32.500 0.067 0.000 0.712 16 K HN 0.348 nan 8.250 nan 0.000 0.441 17 T N -3.541 111.081 114.554 0.113 0.000 2.978 17 T HA 0.153 4.503 4.350 -0.001 0.000 0.262 17 T C 1.505 176.214 174.700 0.015 0.000 1.063 17 T CA 0.754 62.896 62.100 0.070 0.000 1.140 17 T CB 0.017 68.940 68.868 0.092 0.000 0.886 17 T HN 0.447 nan 8.240 nan 0.000 0.470 18 G N 0.081 108.876 108.800 -0.009 0.000 2.159 18 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.227 18 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.227 18 G C 0.729 175.558 174.900 -0.118 0.000 0.986 18 G CA 0.182 45.251 45.100 -0.052 0.000 0.651 18 G HN 0.647 nan 8.290 nan 0.000 0.523 19 V N 0.573 120.386 119.914 -0.168 0.000 3.647 19 V HA 0.350 4.470 4.120 -0.001 0.000 0.279 19 V C 1.302 176.999 176.094 -0.663 0.000 1.314 19 V CA 0.760 62.898 62.300 -0.270 0.000 1.125 19 V CB 0.461 32.195 31.823 -0.149 0.000 0.907 19 V HN 0.284 nan 8.190 nan 0.000 0.434 20 V N 2.178 121.693 119.914 -0.665 0.000 2.488 20 V HA 0.380 4.500 4.120 -0.001 0.000 0.277 20 V C 0.562 176.317 176.094 -0.565 0.000 1.046 20 V CA 0.213 61.926 62.300 -0.979 0.000 0.986 20 V CB 0.961 32.562 31.823 -0.371 0.000 0.989 20 V HN 0.476 nan 8.190 nan 0.000 0.475 21 R N 2.146 122.303 120.500 -0.571 0.000 3.315 21 R HA 0.564 4.904 4.340 -0.001 0.000 0.239 21 R C -0.502 175.628 176.300 -0.283 0.000 1.532 21 R CA -0.726 55.200 56.100 -0.289 0.000 1.033 21 R CB 1.201 31.355 30.300 -0.243 0.000 1.586 21 R HN 0.575 nan 8.270 nan 0.000 0.512 22 S N 1.553 117.032 115.700 -0.369 0.000 2.525 22 S HA 0.288 4.757 4.470 -0.001 0.000 0.278 22 S C -1.885 172.492 174.600 -0.371 0.000 1.234 22 S CA -1.852 55.968 58.200 -0.633 0.000 1.058 22 S CB 1.161 64.025 63.200 -0.560 0.000 0.983 22 S HN 0.344 nan 8.310 nan 0.000 0.495 23 P HA 0.108 nan 4.420 nan 0.000 0.249 23 P C 0.488 177.720 177.300 -0.113 0.000 1.229 23 P CA 0.441 63.388 63.100 -0.254 0.000 0.788 23 P CB -0.071 31.459 31.700 -0.284 0.000 1.072 24 F N 0.556 120.575 119.950 0.113 0.000 2.664 24 F HA 0.144 4.670 4.527 -0.001 0.000 0.296 24 F C 2.017 177.965 175.800 0.247 0.000 1.125 24 F CA 0.730 58.850 58.000 0.200 0.000 1.444 24 F CB -0.293 38.760 39.000 0.089 0.000 1.114 24 F HN -0.022 nan 8.300 nan 0.000 0.576 25 E N -0.287 120.007 120.200 0.157 0.000 2.406 25 E HA 0.373 4.723 4.350 -0.001 0.000 0.204 25 E C 0.574 176.750 176.600 -0.705 0.000 0.820 25 E CA 0.165 56.515 56.400 -0.084 0.000 1.136 25 E CB 0.211 29.875 29.700 -0.060 0.000 1.129 25 E HN 0.085 nan 8.360 nan 0.000 0.530 26 A N 2.401 124.839 122.820 -0.637 0.000 2.312 26 A HA 0.532 4.851 4.320 -0.001 0.000 0.326 26 A C -2.608 174.536 177.584 -0.732 0.000 1.172 26 A CA -1.762 49.892 52.037 -0.639 0.000 0.821 26 A CB 0.339 19.169 19.000 -0.283 0.000 1.166 26 A HN -0.169 nan 8.150 nan 0.000 0.493 27 P HA 0.149 nan 4.420 nan 0.000 0.276 27 P C -0.544 176.655 177.300 -0.168 0.000 1.264 27 P CA -0.026 62.870 63.100 -0.340 0.000 0.769 27 P CB 0.648 32.040 31.700 -0.513 0.000 0.840 28 Q N 2.743 122.491 119.800 -0.085 0.000 2.639 28 Q HA 0.026 4.365 4.340 -0.001 0.000 0.301 28 Q C 0.255 176.114 176.000 -0.235 0.000 1.029 28 Q CA 0.055 55.715 55.803 -0.238 0.000 0.936 28 Q CB -0.326 28.264 28.738 -0.246 0.000 1.354 28 Q HN 0.518 nan 8.270 nan 0.000 0.417 29 Y N -0.027 120.096 120.300 -0.294 0.000 2.421 29 Y HA -0.235 4.314 4.550 -0.001 0.000 0.292 29 Y C 1.942 177.804 175.900 -0.063 0.000 1.136 29 Y CA 0.383 58.393 58.100 -0.149 0.000 1.255 29 Y CB -0.570 37.813 38.460 -0.129 0.000 0.991 29 Y HN 0.473 nan 8.280 nan 0.000 0.552 30 Y N -2.313 118.038 120.300 0.086 0.000 2.483 30 Y HA -0.108 4.442 4.550 -0.001 0.000 0.291 30 Y C 1.729 177.517 175.900 -0.186 0.000 1.143 30 Y CA 0.584 58.638 58.100 -0.077 0.000 1.289 30 Y CB -1.311 37.047 38.460 -0.169 0.000 0.983 30 Y HN 0.041 nan 8.280 nan 0.000 0.556 31 L N -0.018 120.903 121.223 -0.503 0.000 2.007 31 L HA 0.099 4.438 4.340 -0.001 0.000 0.205 31 L C 1.691 178.502 176.870 -0.097 0.000 1.073 31 L CA 1.096 55.736 54.840 -0.334 0.000 0.744 31 L CB -0.543 41.344 42.059 -0.287 0.000 0.898 31 L HN 0.474 nan 8.230 nan 0.000 0.435 32 A N -1.686 121.111 122.820 -0.039 0.000 4.431 32 A HA 0.441 4.760 4.320 -0.001 0.000 0.247 32 A C -1.209 176.391 177.584 0.027 0.000 0.974 32 A CA -0.602 51.422 52.037 -0.021 0.000 0.633 32 A CB 0.532 19.466 19.000 -0.110 0.000 1.698 32 A HN -0.015 nan 8.150 nan 0.000 0.843 33 E N 0.707 120.917 120.200 0.017 0.000 2.227 33 E HA 0.344 4.694 4.350 -0.001 0.000 0.282 33 E C -2.079 174.594 176.600 0.122 0.000 1.015 33 E CA -1.706 54.770 56.400 0.127 0.000 0.823 33 E CB 1.027 30.916 29.700 0.315 0.000 1.081 33 E HN 0.188 nan 8.360 nan 0.000 0.396 34 P HA -0.133 nan 4.420 nan 0.000 0.218 34 P C 1.391 178.774 177.300 0.138 0.000 1.149 34 P CA 0.969 64.068 63.100 -0.001 0.000 0.817 34 P CB -0.084 31.451 31.700 -0.275 0.000 0.785 35 W N 0.753 122.027 121.300 -0.044 0.000 2.425 35 W HA -0.062 4.598 4.660 -0.001 0.000 0.277 35 W C 1.258 177.759 176.519 -0.030 0.000 1.231 35 W CA 0.928 58.254 57.345 -0.031 0.000 1.248 35 W CB -1.553 27.887 29.460 -0.033 0.000 1.117 35 W HN 0.097 nan 8.180 nan 0.000 0.568 36 Q N -0.189 119.267 119.800 -0.574 0.000 2.187 36 Q HA -0.077 4.263 4.340 -0.001 0.000 0.199 36 Q C 2.233 178.039 176.000 -0.324 0.000 0.957 36 Q CA 1.473 56.905 55.803 -0.618 0.000 0.857 36 Q CB -0.552 27.825 28.738 -0.602 0.000 0.929 36 Q HN 0.221 nan 8.270 nan 0.000 0.453 37 F N 0.422 120.239 119.950 -0.221 0.000 2.046 37 F HA -0.274 4.253 4.527 -0.001 0.000 0.297 37 F C 2.557 178.278 175.800 -0.132 0.000 1.123 37 F CA 1.377 59.281 58.000 -0.159 0.000 1.199 37 F CB -0.113 38.772 39.000 -0.191 0.000 0.972 37 F HN -0.055 nan 8.300 nan 0.000 0.474 38 S N -0.480 115.287 115.700 0.111 0.000 2.447 38 S HA -0.202 4.267 4.470 -0.001 0.000 0.233 38 S C 1.772 176.353 174.600 -0.031 0.000 1.006 38 S CA 0.921 59.141 58.200 0.033 0.000 0.957 38 S CB -0.277 62.944 63.200 0.035 0.000 0.773 38 S HN 0.245 nan 8.310 nan 0.000 0.507 39 M N 1.251 120.795 119.600 -0.093 0.000 2.296 39 M HA 0.102 4.582 4.480 -0.001 0.000 0.265 39 M C 1.504 177.739 176.300 -0.109 0.000 1.064 39 M CA 1.308 56.522 55.300 -0.142 0.000 1.109 39 M CB -0.503 31.910 32.600 -0.311 0.000 1.396 39 M HN 0.246 nan 8.290 nan 0.000 0.430 40 L N -0.946 120.194 121.223 -0.137 0.000 2.056 40 L HA -0.100 4.240 4.340 -0.001 0.000 0.207 40 L C 2.452 179.174 176.870 -0.247 0.000 1.078 40 L CA 1.150 55.871 54.840 -0.198 0.000 0.749 40 L CB -0.986 40.896 42.059 -0.295 0.000 0.901 40 L HN 0.362 nan 8.230 nan 0.000 0.433 41 A N -0.201 122.522 122.820 -0.162 0.000 1.968 41 A HA -0.064 4.255 4.320 -0.001 0.000 0.217 41 A C 2.487 180.017 177.584 -0.090 0.000 1.169 41 A CA 1.390 53.344 52.037 -0.138 0.000 0.638 41 A CB -0.562 18.404 19.000 -0.057 0.000 0.812 41 A HN 0.381 nan 8.150 nan 0.000 0.446 42 A N -1.207 121.582 122.820 -0.051 0.000 1.933 42 A HA -0.099 4.221 4.320 -0.001 0.000 0.218 42 A C 2.096 179.691 177.584 0.018 0.000 1.175 42 A CA 1.629 53.657 52.037 -0.015 0.000 0.628 42 A CB -0.713 18.278 19.000 -0.015 0.000 0.814 42 A HN 0.836 nan 8.150 nan 0.000 0.444 43 Y N -0.873 119.342 120.300 -0.141 0.000 2.395 43 Y HA -0.016 4.533 4.550 -0.001 0.000 0.293 43 Y C 2.037 177.811 175.900 -0.209 0.000 1.123 43 Y CA 1.248 59.249 58.100 -0.166 0.000 1.227 43 Y CB -0.203 38.142 38.460 -0.192 0.000 1.012 43 Y HN 0.179 nan 8.280 nan 0.000 0.552 44 M N -0.867 118.455 119.600 -0.462 0.000 2.156 44 M HA -0.121 4.358 4.480 -0.001 0.000 0.264 44 M C 2.071 178.129 176.300 -0.404 0.000 1.067 44 M CA 1.310 56.262 55.300 -0.579 0.000 1.131 44 M CB -1.387 30.945 32.600 -0.446 0.000 1.368 44 M HN 0.442 nan 8.290 nan 0.000 0.416 45 F N 1.349 121.115 119.950 -0.307 0.000 2.102 45 F HA -0.198 4.328 4.527 -0.001 0.000 0.298 45 F C 2.035 177.698 175.800 -0.228 0.000 1.105 45 F CA 1.455 59.312 58.000 -0.237 0.000 1.239 45 F CB -0.300 38.602 39.000 -0.163 0.000 0.991 45 F HN 0.019 nan 8.300 nan 0.000 0.474 46 L N -0.447 120.761 121.223 -0.026 0.000 2.261 46 L HA -0.245 4.095 4.340 -0.001 0.000 0.216 46 L C 2.249 178.991 176.870 -0.214 0.000 1.114 46 L CA 0.776 55.578 54.840 -0.063 0.000 0.777 46 L CB -0.786 41.277 42.059 0.007 0.000 0.910 46 L HN 0.299 nan 8.230 nan 0.000 0.440 47 L N -0.318 120.668 121.223 -0.394 0.000 2.004 47 L HA -0.144 4.195 4.340 -0.001 0.000 0.205 47 L C 2.448 179.025 176.870 -0.488 0.000 1.089 47 L CA 1.165 55.704 54.840 -0.500 0.000 0.756 47 L CB -0.258 41.316 42.059 -0.808 0.000 0.900 47 L HN 0.057 nan 8.230 nan 0.000 0.440 48 I N -0.544 119.632 120.570 -0.656 0.000 2.113 48 I HA -0.420 3.749 4.170 -0.001 0.000 0.242 48 I C 2.654 178.565 176.117 -0.344 0.000 1.064 48 I CA 1.848 62.865 61.300 -0.472 0.000 1.320 48 I CB -0.576 37.124 38.000 -0.499 0.000 1.028 48 I HN 0.405 nan 8.210 nan 0.000 0.406 49 M N 1.472 120.727 119.600 -0.575 0.000 2.147 49 M HA -0.270 4.210 4.480 -0.001 0.000 0.253 49 M C 2.039 178.259 176.300 -0.133 0.000 1.075 49 M CA 2.162 57.197 55.300 -0.441 0.000 1.085 49 M CB -0.719 31.595 32.600 -0.476 0.000 1.305 49 M HN 0.199 nan 8.290 nan 0.000 0.409 50 L N -0.921 120.242 121.223 -0.100 0.000 2.341 50 L HA 0.132 4.472 4.340 -0.001 0.000 0.214 50 L C 2.382 179.291 176.870 0.064 0.000 1.115 50 L CA 0.586 55.427 54.840 0.002 0.000 0.820 50 L CB -0.968 41.085 42.059 -0.009 0.000 0.944 50 L HN 0.623 nan 8.230 nan 0.000 0.452 51 G N -0.976 107.860 108.800 0.061 0.000 2.776 51 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.209 51 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.209 51 G C 1.226 176.249 174.900 0.204 0.000 1.145 51 G CA -0.008 45.174 45.100 0.137 0.000 0.791 51 G HN 0.219 nan 8.290 nan 0.000 0.530 52 F N 1.936 121.919 119.950 0.055 0.000 2.148 52 F HA 0.155 4.682 4.527 -0.001 0.000 0.285 52 F C -0.234 175.653 175.800 0.145 0.000 1.092 52 F CA 0.550 58.602 58.000 0.086 0.000 1.218 52 F CB -0.113 38.888 39.000 0.002 0.000 1.059 52 F HN 0.001 nan 8.300 nan 0.000 0.490 53 P HA -0.032 nan 4.420 nan 0.000 0.229 53 P C 1.462 178.857 177.300 0.159 0.000 1.160 53 P CA 1.573 64.809 63.100 0.225 0.000 0.777 53 P CB -0.040 31.787 31.700 0.211 0.000 0.814 54 I N -1.199 119.455 120.570 0.140 0.000 3.228 54 I HA 0.031 4.200 4.170 -0.001 0.000 0.279 54 I C 2.214 178.409 176.117 0.131 0.000 1.221 54 I CA 0.372 61.751 61.300 0.132 0.000 1.458 54 I CB -0.369 37.706 38.000 0.124 0.000 1.105 54 I HN -0.089 nan 8.210 nan 0.000 0.445 55 N N 0.612 119.376 118.700 0.106 0.000 2.349 55 N HA -0.028 4.712 4.740 -0.001 0.000 0.180 55 N C 1.787 177.328 175.510 0.051 0.000 1.024 55 N CA 0.858 53.958 53.050 0.082 0.000 0.869 55 N CB 0.101 38.631 38.487 0.073 0.000 1.022 55 N HN 0.168 nan 8.380 nan 0.000 0.433 56 F N 3.300 123.128 119.950 -0.203 0.000 2.102 56 F HA -0.040 4.487 4.527 -0.001 0.000 0.298 56 F C 2.237 177.992 175.800 -0.074 0.000 1.105 56 F CA 0.959 58.793 58.000 -0.276 0.000 1.239 56 F CB -0.414 38.187 39.000 -0.666 0.000 0.991 56 F HN -0.040 nan 8.300 nan 0.000 0.474 57 L N -1.360 119.867 121.223 0.007 0.000 2.456 57 L HA -0.052 4.288 4.340 -0.001 0.000 0.224 57 L C 1.568 178.467 176.870 0.048 0.000 1.148 57 L CA 1.686 56.520 54.840 -0.011 0.000 0.825 57 L CB -1.129 40.980 42.059 0.083 0.000 0.937 57 L HN 0.080 nan 8.230 nan 0.000 0.450 58 T N 1.511 116.112 114.554 0.079 0.000 2.937 58 T HA -0.008 4.342 4.350 -0.001 0.000 0.260 58 T C 1.833 176.587 174.700 0.089 0.000 1.051 58 T CA 1.397 63.600 62.100 0.172 0.000 1.141 58 T CB -0.171 68.819 68.868 0.204 0.000 0.879 58 T HN 0.530 nan 8.240 nan 0.000 0.459 59 L N -0.841 120.370 121.223 -0.021 0.000 2.093 59 L HA 0.147 4.486 4.340 -0.001 0.000 0.208 59 L C 2.171 178.993 176.870 -0.081 0.000 1.085 59 L CA 1.552 56.353 54.840 -0.065 0.000 0.755 59 L CB -0.993 40.998 42.059 -0.112 0.000 0.904 59 L HN 0.090 nan 8.230 nan 0.000 0.435 60 Y N -0.756 119.393 120.300 -0.253 0.000 2.420 60 Y HA 0.033 4.583 4.550 -0.001 0.000 0.292 60 Y C 2.515 178.371 175.900 -0.073 0.000 1.119 60 Y CA 1.287 59.253 58.100 -0.223 0.000 1.229 60 Y CB 0.276 38.512 38.460 -0.373 0.000 1.026 60 Y HN 0.064 nan 8.280 nan 0.000 0.554 61 V N -0.681 119.312 119.914 0.131 0.000 2.759 61 V HA -0.204 3.915 4.120 -0.001 0.000 0.256 61 V C 1.694 177.877 176.094 0.148 0.000 1.080 61 V CA 2.563 64.958 62.300 0.159 0.000 1.101 61 V CB -0.428 31.500 31.823 0.175 0.000 0.698 61 V HN 0.546 nan 8.190 nan 0.000 0.477 62 T N -1.480 113.123 114.554 0.083 0.000 2.976 62 T HA -0.041 4.308 4.350 -0.001 0.000 0.257 62 T C 1.775 176.449 174.700 -0.043 0.000 1.051 62 T CA 1.379 63.502 62.100 0.038 0.000 1.141 62 T CB 0.324 69.183 68.868 -0.015 0.000 0.881 62 T HN 0.296 nan 8.240 nan 0.000 0.461 63 V N 1.487 121.317 119.914 -0.140 0.000 2.453 63 V HA -0.120 4.000 4.120 -0.001 0.000 0.247 63 V C 2.599 178.552 176.094 -0.235 0.000 1.048 63 V CA 1.790 63.959 62.300 -0.217 0.000 1.049 63 V CB -0.322 31.312 31.823 -0.315 0.000 0.672 63 V HN 0.466 nan 8.190 nan 0.000 0.457 64 Q N -0.617 119.023 119.800 -0.266 0.000 2.050 64 Q HA -0.191 4.148 4.340 -0.001 0.000 0.202 64 Q C 0.713 176.646 176.000 -0.112 0.000 0.980 64 Q CA 1.245 56.937 55.803 -0.186 0.000 0.840 64 Q CB -0.163 28.535 28.738 -0.067 0.000 0.898 64 Q HN 0.678 nan 8.270 nan 0.000 0.424 65 H N 1.172 120.205 119.070 -0.062 0.000 2.969 65 H HA 0.085 4.640 4.556 -0.001 0.000 0.269 65 H C 0.001 175.312 175.328 -0.029 0.000 1.223 65 H CA -0.067 55.966 56.048 -0.025 0.000 1.400 65 H CB 1.055 30.823 29.762 0.010 0.000 1.500 65 H HN 0.052 nan 8.280 nan 0.000 0.486 66 K N 1.885 122.281 120.400 -0.005 0.000 2.611 66 K HA -0.017 4.303 4.320 -0.001 0.000 0.193 66 K C 1.027 177.659 176.600 0.054 0.000 1.026 66 K CA 0.330 56.622 56.287 0.007 0.000 1.063 66 K CB 0.312 32.798 32.500 -0.024 0.000 0.839 66 K HN 0.287 nan 8.250 nan 0.000 0.505 67 K N -0.308 120.167 120.400 0.126 0.000 2.374 67 K HA 0.218 4.537 4.320 -0.001 0.000 0.202 67 K C 0.011 176.691 176.600 0.134 0.000 1.040 67 K CA 0.124 56.499 56.287 0.147 0.000 1.085 67 K CB 0.880 33.506 32.500 0.210 0.000 0.873 67 K HN 0.106 nan 8.250 nan 0.000 0.539 68 L N 1.222 122.516 121.223 0.119 0.000 3.100 68 L HA 0.295 4.635 4.340 -0.001 0.000 0.259 68 L C 0.148 177.035 176.870 0.027 0.000 1.316 68 L CA -0.206 54.686 54.840 0.087 0.000 0.992 68 L CB 0.325 42.446 42.059 0.104 0.000 1.390 68 L HN -0.237 nan 8.230 nan 0.000 0.550 69 R N 0.489 121.027 120.500 0.063 0.000 3.782 69 R HA 0.130 4.470 4.340 -0.001 0.000 0.291 69 R C 0.381 176.879 176.300 0.329 0.000 1.539 69 R CA -0.095 56.064 56.100 0.098 0.000 1.345 69 R CB 0.016 30.412 30.300 0.161 0.000 1.408 69 R HN 0.223 nan 8.270 nan 0.000 0.654 70 T N -3.507 111.193 114.554 0.243 0.000 2.922 70 T HA 0.319 4.669 4.350 -0.001 0.000 0.285 70 T C -1.862 173.067 174.700 0.382 0.000 1.005 70 T CA -2.226 60.035 62.100 0.268 0.000 1.061 70 T CB 1.813 70.782 68.868 0.168 0.000 1.007 70 T HN -0.107 nan 8.240 nan 0.000 0.502 71 P HA 0.033 nan 4.420 nan 0.000 0.231 71 P C 1.191 178.556 177.300 0.109 0.000 1.158 71 P CA 0.046 63.235 63.100 0.149 0.000 0.763 71 P CB -0.007 31.719 31.700 0.043 0.000 0.805 72 L N -0.448 120.849 121.223 0.124 0.000 2.102 72 L HA 0.044 4.384 4.340 -0.001 0.000 0.202 72 L C 1.697 178.590 176.870 0.038 0.000 1.076 72 L CA 1.862 56.749 54.840 0.078 0.000 0.761 72 L CB -0.956 41.167 42.059 0.107 0.000 0.921 72 L HN -0.163 nan 8.230 nan 0.000 0.444 73 N N -1.241 117.502 118.700 0.071 0.000 2.270 73 N HA -0.167 4.573 4.740 -0.001 0.000 0.181 73 N C 1.791 177.252 175.510 -0.081 0.000 1.016 73 N CA 1.336 54.375 53.050 -0.018 0.000 0.870 73 N CB -0.465 38.017 38.487 -0.009 0.000 0.979 73 N HN 0.403 nan 8.380 nan 0.000 0.431 74 Y N 1.448 121.727 120.300 -0.035 0.000 2.128 74 Y HA -0.097 4.453 4.550 -0.001 0.000 0.284 74 Y C 2.269 178.140 175.900 -0.049 0.000 1.154 74 Y CA 0.965 59.047 58.100 -0.030 0.000 1.149 74 Y CB -0.139 38.311 38.460 -0.017 0.000 0.976 74 Y HN 0.004 nan 8.280 nan 0.000 0.505 75 I N -0.730 119.888 120.570 0.080 0.000 2.353 75 I HA -0.214 3.956 4.170 -0.001 0.000 0.248 75 I C 1.788 177.834 176.117 -0.119 0.000 1.119 75 I CA 1.462 62.759 61.300 -0.004 0.000 1.417 75 I CB -1.029 36.952 38.000 -0.031 0.000 1.078 75 I HN 0.262 nan 8.210 nan 0.000 0.421 76 L N -0.173 120.894 121.223 -0.259 0.000 2.592 76 L HA 0.012 4.351 4.340 -0.001 0.000 0.227 76 L C 2.074 178.652 176.870 -0.487 0.000 1.127 76 L CA 0.008 54.501 54.840 -0.578 0.000 0.884 76 L CB 0.116 41.439 42.059 -1.227 0.000 1.065 76 L HN 0.151 nan 8.230 nan 0.000 0.457 77 L N -0.653 120.432 121.223 -0.230 0.000 2.202 77 L HA 0.038 4.378 4.340 -0.001 0.000 0.205 77 L C 1.989 178.837 176.870 -0.037 0.000 1.083 77 L CA 1.160 55.930 54.840 -0.116 0.000 0.790 77 L CB -0.310 41.688 42.059 -0.102 0.000 0.942 77 L HN 0.143 nan 8.230 nan 0.000 0.452 78 N N -0.493 118.206 118.700 -0.002 0.000 2.334 78 N HA -0.195 4.545 4.740 -0.001 0.000 0.187 78 N C 1.513 177.061 175.510 0.063 0.000 1.016 78 N CA 1.370 54.475 53.050 0.091 0.000 0.879 78 N CB -0.093 38.469 38.487 0.124 0.000 0.965 78 N HN 0.249 nan 8.380 nan 0.000 0.438 79 L N -0.029 121.188 121.223 -0.011 0.000 2.049 79 L HA 0.143 4.483 4.340 -0.001 0.000 0.203 79 L C 2.389 179.276 176.870 0.029 0.000 1.074 79 L CA 1.438 56.274 54.840 -0.007 0.000 0.749 79 L CB -1.909 40.121 42.059 -0.049 0.000 0.907 79 L HN 0.111 nan 8.230 nan 0.000 0.439 80 A N -0.197 122.635 122.820 0.019 0.000 1.958 80 A HA -0.191 4.129 4.320 -0.001 0.000 0.221 80 A C 2.477 180.094 177.584 0.056 0.000 1.178 80 A CA 2.274 54.336 52.037 0.043 0.000 0.642 80 A CB -0.820 18.201 19.000 0.035 0.000 0.816 80 A HN 0.238 nan 8.150 nan 0.000 0.453 81 V N -0.686 119.278 119.914 0.084 0.000 2.273 81 V HA -0.120 3.999 4.120 -0.001 0.000 0.242 81 V C 3.047 179.278 176.094 0.229 0.000 1.035 81 V CA 1.756 64.138 62.300 0.135 0.000 1.013 81 V CB -1.310 30.648 31.823 0.224 0.000 0.652 81 V HN 0.604 nan 8.190 nan 0.000 0.452 82 A N 0.050 123.010 122.820 0.232 0.000 1.940 82 A HA -0.267 4.052 4.320 -0.001 0.000 0.219 82 A C 1.929 179.613 177.584 0.166 0.000 1.176 82 A CA 2.120 54.273 52.037 0.194 0.000 0.631 82 A CB -0.646 18.342 19.000 -0.019 0.000 0.814 82 A HN 0.583 nan 8.150 nan 0.000 0.446 83 D N -0.508 119.959 120.400 0.112 0.000 2.144 83 D HA -0.096 4.544 4.640 -0.001 0.000 0.200 83 D C 1.776 178.162 176.300 0.143 0.000 0.978 83 D CA 0.944 55.002 54.000 0.097 0.000 0.833 83 D CB -0.335 40.515 40.800 0.083 0.000 0.961 83 D HN 0.372 nan 8.370 nan 0.000 0.470 84 L N -0.201 121.105 121.223 0.138 0.000 2.201 84 L HA -0.085 4.255 4.340 -0.001 0.000 0.212 84 L C 1.973 178.946 176.870 0.171 0.000 1.105 84 L CA 0.778 55.699 54.840 0.135 0.000 0.775 84 L CB -0.221 41.852 42.059 0.025 0.000 0.913 84 L HN -0.119 nan 8.230 nan 0.000 0.440 85 F N -1.143 118.926 119.950 0.197 0.000 2.171 85 F HA -0.259 4.267 4.527 -0.001 0.000 0.300 85 F C 2.361 178.395 175.800 0.391 0.000 1.090 85 F CA 1.542 59.716 58.000 0.291 0.000 1.293 85 F CB -0.423 38.681 39.000 0.173 0.000 1.013 85 F HN 0.042 nan 8.300 nan 0.000 0.486 86 M N -0.964 118.867 119.600 0.384 0.000 2.099 86 M HA -0.186 4.294 4.480 -0.001 0.000 0.262 86 M C 2.222 178.434 176.300 -0.146 0.000 1.067 86 M CA 1.283 56.635 55.300 0.085 0.000 1.124 86 M CB -0.579 31.894 32.600 -0.212 0.000 1.353 86 M HN -0.060 nan 8.290 nan 0.000 0.410 87 V N -0.627 119.314 119.914 0.045 0.000 2.332 87 V HA -0.244 3.876 4.120 -0.001 0.000 0.248 87 V C 1.436 177.616 176.094 0.144 0.000 1.055 87 V CA 1.628 64.081 62.300 0.255 0.000 1.038 87 V CB -0.587 31.465 31.823 0.382 0.000 0.651 87 V HN 0.315 nan 8.190 nan 0.000 0.450 88 F N -0.017 119.997 119.950 0.107 0.000 2.777 88 F HA 0.486 5.012 4.527 -0.001 0.000 0.291 88 F C 1.161 176.966 175.800 0.008 0.000 1.187 88 F CA 0.538 58.582 58.000 0.073 0.000 1.406 88 F CB 0.402 39.455 39.000 0.088 0.000 0.982 88 F HN 0.137 nan 8.300 nan 0.000 0.509 89 G N -1.290 107.475 108.800 -0.059 0.000 4.170 89 G HA2 0.048 4.008 3.960 -0.001 0.000 0.143 89 G HA3 0.048 4.008 3.960 -0.001 0.000 0.143 89 G C 1.536 176.061 174.900 -0.625 0.000 1.261 89 G CA 0.275 45.066 45.100 -0.515 0.000 1.043 89 G HN 0.241 nan 8.290 nan 0.000 0.382 90 G N 0.711 109.158 108.800 -0.588 0.000 2.421 90 G HA2 0.009 3.968 3.960 -0.001 0.000 0.216 90 G HA3 0.009 3.968 3.960 -0.001 0.000 0.216 90 G C 1.563 176.412 174.900 -0.086 0.000 1.171 90 G CA 1.365 46.276 45.100 -0.315 0.000 0.775 90 G HN 0.247 nan 8.290 nan 0.000 0.543 91 F N 1.873 121.799 119.950 -0.040 0.000 2.325 91 F HA 0.053 4.580 4.527 -0.001 0.000 0.299 91 F C 2.985 178.743 175.800 -0.070 0.000 1.090 91 F CA 1.081 59.052 58.000 -0.047 0.000 1.392 91 F CB -1.072 37.881 39.000 -0.078 0.000 1.053 91 F HN 0.062 nan 8.300 nan 0.000 0.521 92 T N -1.158 113.434 114.554 0.062 0.000 2.720 92 T HA -0.187 4.163 4.350 -0.001 0.000 0.268 92 T C 2.002 176.763 174.700 0.100 0.000 1.037 92 T CA 2.086 64.187 62.100 0.001 0.000 1.144 92 T CB -0.799 68.017 68.868 -0.086 0.000 0.864 92 T HN 0.222 nan 8.240 nan 0.000 0.444 93 T N 1.497 116.124 114.554 0.122 0.000 2.737 93 T HA -0.118 4.232 4.350 -0.001 0.000 0.265 93 T C 2.341 177.159 174.700 0.198 0.000 1.038 93 T CA 1.738 63.988 62.100 0.250 0.000 1.144 93 T CB -0.795 68.225 68.868 0.254 0.000 0.866 93 T HN 0.529 nan 8.240 nan 0.000 0.434 94 T N 1.574 116.234 114.554 0.177 0.000 2.788 94 T HA -0.086 4.263 4.350 -0.001 0.000 0.268 94 T C 1.939 176.667 174.700 0.048 0.000 1.044 94 T CA 0.857 63.033 62.100 0.127 0.000 1.139 94 T CB -0.501 68.544 68.868 0.295 0.000 0.867 94 T HN 0.092 nan 8.240 nan 0.000 0.454 95 L N 0.313 121.578 121.223 0.069 0.000 1.956 95 L HA -0.029 4.311 4.340 -0.001 0.000 0.216 95 L C 2.169 179.097 176.870 0.096 0.000 1.073 95 L CA 2.125 56.992 54.840 0.044 0.000 0.762 95 L CB -1.242 40.836 42.059 0.033 0.000 0.889 95 L HN 0.475 nan 8.230 nan 0.000 0.433 96 Y N -0.525 119.744 120.300 -0.051 0.000 2.181 96 Y HA -0.391 4.159 4.550 -0.001 0.000 0.284 96 Y C 2.310 178.082 175.900 -0.213 0.000 1.179 96 Y CA 1.531 59.555 58.100 -0.126 0.000 1.179 96 Y CB 0.013 38.334 38.460 -0.233 0.000 0.973 96 Y HN 0.372 nan 8.280 nan 0.000 0.519 97 T N -1.631 112.830 114.554 -0.154 0.000 2.770 97 T HA -0.195 4.155 4.350 -0.001 0.000 0.263 97 T C 1.973 176.589 174.700 -0.140 0.000 1.039 97 T CA 1.362 63.225 62.100 -0.395 0.000 1.142 97 T CB -0.447 67.947 68.868 -0.789 0.000 0.868 97 T HN 0.254 nan 8.240 nan 0.000 0.435 98 S N 0.740 116.423 115.700 -0.028 0.000 2.383 98 S HA 0.049 4.519 4.470 -0.001 0.000 0.227 98 S C 1.971 176.631 174.600 0.099 0.000 1.026 98 S CA 0.655 58.893 58.200 0.064 0.000 0.981 98 S CB -0.469 62.724 63.200 -0.010 0.000 0.818 98 S HN 0.402 nan 8.310 nan 0.000 0.472 99 L N -0.081 121.202 121.223 0.099 0.000 2.217 99 L HA 0.034 4.374 4.340 -0.001 0.000 0.211 99 L C 2.168 179.033 176.870 -0.009 0.000 1.107 99 L CA 1.120 55.997 54.840 0.061 0.000 0.783 99 L CB -0.389 41.712 42.059 0.069 0.000 0.919 99 L HN 0.351 nan 8.230 nan 0.000 0.442 100 H N -0.901 118.162 119.070 -0.011 0.000 2.476 100 H HA 0.258 4.814 4.556 -0.001 0.000 0.292 100 H C 1.501 176.825 175.328 -0.007 0.000 1.019 100 H CA 0.557 56.598 56.048 -0.011 0.000 1.330 100 H CB 0.426 30.149 29.762 -0.066 0.000 1.451 100 H HN 0.220 nan 8.280 nan 0.000 0.535 101 G N -0.576 108.272 108.800 0.080 0.000 2.151 101 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.156 101 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.156 101 G C -0.602 174.388 174.900 0.151 0.000 1.017 101 G CA -0.010 45.036 45.100 -0.089 0.000 0.686 101 G HN 0.624 nan 8.290 nan 0.000 0.503 102 Y N -3.057 117.172 120.300 -0.118 0.000 2.765 102 Y HA 0.633 5.182 4.550 -0.001 0.000 0.350 102 Y C -1.340 174.442 175.900 -0.198 0.000 1.196 102 Y CA -3.272 54.761 58.100 -0.113 0.000 1.119 102 Y CB 0.205 38.609 38.460 -0.092 0.000 1.368 102 Y HN 0.146 nan 8.280 nan 0.000 0.463 103 F N 3.441 123.267 119.950 -0.207 0.000 2.468 103 F HA 0.333 4.859 4.527 -0.000 0.000 0.356 103 F C 1.513 177.057 175.800 -0.427 0.000 1.167 103 F CA 0.361 58.210 58.000 -0.252 0.000 1.135 103 F CB 1.052 40.072 39.000 0.034 0.000 1.197 103 F HN 0.641 nan 8.300 nan 0.000 0.569 104 V N 1.257 120.724 119.914 -0.745 0.000 2.346 104 V HA -0.201 3.919 4.120 -0.001 0.000 0.244 104 V C 1.938 177.830 176.094 -0.338 0.000 1.037 104 V CA 1.347 63.157 62.300 -0.817 0.000 1.029 104 V CB -0.951 30.030 31.823 -1.405 0.000 0.663 104 V HN 0.502 nan 8.190 nan 0.000 0.454 105 F N 2.448 122.353 119.950 -0.075 0.000 2.234 105 F HA 0.413 4.940 4.527 -0.001 0.000 0.299 105 F C 2.204 178.065 175.800 0.101 0.000 1.087 105 F CA 1.007 59.029 58.000 0.036 0.000 1.340 105 F CB -1.318 37.727 39.000 0.074 0.000 1.031 105 F HN 0.549 nan 8.300 nan 0.000 0.500 106 G N 0.650 109.673 108.800 0.372 0.000 2.543 106 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.286 106 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.286 106 G C -1.372 173.681 174.900 0.255 0.000 1.153 106 G CA 0.104 45.467 45.100 0.439 0.000 0.968 106 G HN 0.176 nan 8.290 nan 0.000 0.544 107 P HA -0.058 nan 4.420 nan 0.000 0.216 107 P C 2.197 179.492 177.300 -0.009 0.000 1.150 107 P CA 3.430 66.445 63.100 -0.142 0.000 0.843 107 P CB -0.400 31.132 31.700 -0.280 0.000 0.787 108 T N -4.442 110.131 114.554 0.032 0.000 2.937 108 T HA 0.052 4.402 4.350 -0.001 0.000 0.260 108 T C 2.135 176.871 174.700 0.060 0.000 1.051 108 T CA 1.235 63.357 62.100 0.037 0.000 1.141 108 T CB -1.406 67.480 68.868 0.031 0.000 0.879 108 T HN 0.076 nan 8.240 nan 0.000 0.459 109 G N 0.105 108.992 108.800 0.146 0.000 2.408 109 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.215 109 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.215 109 G C 1.894 176.895 174.900 0.169 0.000 1.156 109 G CA 0.616 45.844 45.100 0.212 0.000 0.793 109 G HN 0.599 nan 8.290 nan 0.000 0.535 110 c N 1.621 120.229 118.600 0.012 0.000 2.398 110 c HA -0.113 4.456 4.570 -0.001 0.000 0.276 110 c C 2.372 176.426 174.090 -0.061 0.000 1.222 110 c CA 1.361 57.523 56.329 -0.279 0.000 1.746 110 c CB -1.165 41.126 42.510 -0.365 0.000 2.039 110 c HN 0.432 nan 8.230 nan 0.000 0.470 111 N N 0.792 119.505 118.700 0.023 0.000 2.724 111 N HA -0.034 4.705 4.740 -0.001 0.000 0.198 111 N C 0.916 176.439 175.510 0.021 0.000 1.301 111 N CA 0.747 53.834 53.050 0.062 0.000 0.942 111 N CB -0.201 38.350 38.487 0.107 0.000 1.033 111 N HN 0.490 nan 8.380 nan 0.000 0.447 112 L N -0.002 121.240 121.223 0.032 0.000 2.488 112 L HA 0.133 4.472 4.340 -0.001 0.000 0.186 112 L C 2.249 179.173 176.870 0.090 0.000 1.124 112 L CA 0.658 55.540 54.840 0.070 0.000 0.838 112 L CB -0.588 41.435 42.059 -0.060 0.000 1.107 112 L HN -0.006 nan 8.230 nan 0.000 0.494 113 E N 0.281 120.523 120.200 0.069 0.000 2.085 113 E HA -0.194 4.155 4.350 -0.001 0.000 0.194 113 E C 1.920 178.555 176.600 0.059 0.000 0.994 113 E CA 1.462 57.924 56.400 0.103 0.000 0.801 113 E CB -0.158 29.705 29.700 0.271 0.000 0.743 113 E HN 0.472 nan 8.360 nan 0.000 0.453 114 G N 0.015 108.784 108.800 -0.053 0.000 2.448 114 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.219 114 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.219 114 G C 1.401 175.929 174.900 -0.620 0.000 1.127 114 G CA 0.640 45.591 45.100 -0.248 0.000 0.766 114 G HN 0.361 nan 8.290 nan 0.000 0.552 115 F N 0.209 119.721 119.950 -0.730 0.000 2.179 115 F HA 0.268 4.795 4.527 -0.001 0.000 0.292 115 F C 2.260 178.004 175.800 -0.093 0.000 1.089 115 F CA 0.680 58.363 58.000 -0.528 0.000 1.295 115 F CB -0.048 38.822 39.000 -0.217 0.000 1.041 115 F HN 0.110 nan 8.300 nan 0.000 0.487 116 F N 0.512 120.396 119.950 -0.109 0.000 2.146 116 F HA -0.105 4.422 4.527 -0.001 0.000 0.298 116 F C 2.598 178.261 175.800 -0.230 0.000 1.096 116 F CA 0.884 58.785 58.000 -0.166 0.000 1.275 116 F CB -0.879 38.096 39.000 -0.041 0.000 1.008 116 F HN 0.070 nan 8.300 nan 0.000 0.480 117 A N -0.639 122.193 122.820 0.020 0.000 2.024 117 A HA -0.171 4.148 4.320 -0.001 0.000 0.220 117 A C 2.045 179.609 177.584 -0.032 0.000 1.164 117 A CA 2.158 54.192 52.037 -0.004 0.000 0.643 117 A CB -1.084 17.936 19.000 0.033 0.000 0.806 117 A HN 0.338 nan 8.150 nan 0.000 0.451 118 T N -0.814 113.669 114.554 -0.118 0.000 3.065 118 T HA 0.190 4.540 4.350 -0.001 0.000 0.252 118 T C 0.723 175.234 174.700 -0.315 0.000 1.099 118 T CA 0.197 62.215 62.100 -0.137 0.000 1.063 118 T CB 0.060 68.932 68.868 0.006 0.000 0.948 118 T HN 0.175 nan 8.240 nan 0.000 0.506 119 L N 1.715 122.652 121.223 -0.477 0.000 3.096 119 L HA 0.485 4.825 4.340 -0.001 0.000 0.247 119 L C 0.949 177.586 176.870 -0.388 0.000 1.321 119 L CA 0.125 54.633 54.840 -0.553 0.000 1.044 119 L CB -0.306 41.206 42.059 -0.910 0.000 1.434 119 L HN 0.302 nan 8.230 nan 0.000 0.533 120 G N -1.007 107.643 108.800 -0.250 0.000 2.675 120 G HA2 0.054 4.014 3.960 -0.001 0.000 0.202 120 G HA3 0.054 4.014 3.960 -0.001 0.000 0.202 120 G C 0.914 175.736 174.900 -0.130 0.000 1.252 120 G CA 0.509 45.516 45.100 -0.155 0.000 0.627 120 G HN 0.320 nan 8.290 nan 0.000 0.921 121 G N 0.134 108.830 108.800 -0.174 0.000 3.424 121 G HA2 0.403 4.363 3.960 -0.001 0.000 0.263 121 G HA3 0.403 4.363 3.960 -0.001 0.000 0.263 121 G C 0.678 175.313 174.900 -0.441 0.000 1.310 121 G CA 0.378 45.204 45.100 -0.456 0.000 1.089 121 G HN 0.320 nan 8.290 nan 0.000 0.534 122 E N -0.554 119.498 120.200 -0.246 0.000 2.502 122 E HA 0.138 4.488 4.350 -0.001 0.000 0.206 122 E C 1.792 178.283 176.600 -0.182 0.000 0.821 122 E CA -0.304 55.961 56.400 -0.225 0.000 1.354 122 E CB 0.418 30.005 29.700 -0.189 0.000 1.336 122 E HN 0.404 nan 8.360 nan 0.000 0.675 123 I N 1.050 121.523 120.570 -0.162 0.000 2.761 123 I HA -0.071 4.099 4.170 -0.001 0.000 0.261 123 I C 1.978 178.044 176.117 -0.086 0.000 1.198 123 I CA 0.975 62.195 61.300 -0.134 0.000 1.482 123 I CB 0.161 37.974 38.000 -0.311 0.000 1.100 123 I HN 0.028 nan 8.210 nan 0.000 0.445 124 A N 0.058 122.831 122.820 -0.079 0.000 2.072 124 A HA -0.050 4.270 4.320 -0.001 0.000 0.216 124 A C 2.131 179.558 177.584 -0.261 0.000 1.156 124 A CA 0.676 52.680 52.037 -0.056 0.000 0.701 124 A CB -0.498 18.565 19.000 0.105 0.000 0.816 124 A HN 0.514 nan 8.150 nan 0.000 0.458 125 L N -2.064 118.976 121.223 -0.304 0.000 2.156 125 L HA -0.000 4.339 4.340 -0.001 0.000 0.208 125 L C 1.954 178.470 176.870 -0.591 0.000 1.095 125 L CA 1.348 55.793 54.840 -0.659 0.000 0.770 125 L CB -0.232 41.517 42.059 -0.517 0.000 0.914 125 L HN 0.573 nan 8.230 nan 0.000 0.439 126 W N -1.024 120.182 121.300 -0.158 0.000 2.905 126 W HA 0.072 4.731 4.660 -0.000 0.000 0.251 126 W C 2.384 178.924 176.519 0.035 0.000 1.305 126 W CA 0.209 57.502 57.345 -0.088 0.000 1.465 126 W CB 0.130 29.395 29.460 -0.325 0.000 1.122 126 W HN 0.069 nan 8.180 nan 0.000 0.659 127 S N 0.297 116.060 115.700 0.105 0.000 2.404 127 S HA 0.009 4.479 4.470 -0.001 0.000 0.223 127 S C 1.529 176.103 174.600 -0.044 0.000 1.040 127 S CA 0.440 58.675 58.200 0.058 0.000 0.957 127 S CB -0.311 62.887 63.200 -0.003 0.000 0.826 127 S HN 0.145 nan 8.310 nan 0.000 0.491 128 L N 1.741 122.843 121.223 -0.202 0.000 2.610 128 L HA 0.088 4.427 4.340 -0.001 0.000 0.232 128 L C 1.345 178.077 176.870 -0.231 0.000 1.149 128 L CA 0.208 54.878 54.840 -0.284 0.000 0.872 128 L CB -0.058 41.671 42.059 -0.550 0.000 0.992 128 L HN 0.203 nan 8.230 nan 0.000 0.447 129 V N -1.722 118.126 119.914 -0.110 0.000 2.685 129 V HA -0.104 4.015 4.120 -0.001 0.000 0.244 129 V C 2.151 178.241 176.094 -0.008 0.000 1.054 129 V CA 0.717 62.996 62.300 -0.035 0.000 1.076 129 V CB 0.733 32.626 31.823 0.117 0.000 0.725 129 V HN 0.170 nan 8.190 nan 0.000 0.467 130 V N -0.189 119.743 119.914 0.029 0.000 2.515 130 V HA -0.159 3.961 4.120 -0.001 0.000 0.250 130 V C 2.273 178.333 176.094 -0.057 0.000 1.058 130 V CA 1.408 63.686 62.300 -0.035 0.000 1.064 130 V CB -0.460 31.353 31.823 -0.017 0.000 0.675 130 V HN 0.427 nan 8.190 nan 0.000 0.461 131 L N 0.285 121.478 121.223 -0.050 0.000 2.465 131 L HA 0.135 4.475 4.340 -0.001 0.000 0.224 131 L C 2.173 179.032 176.870 -0.018 0.000 1.145 131 L CA 1.615 56.429 54.840 -0.044 0.000 0.834 131 L CB -0.521 41.501 42.059 -0.063 0.000 0.944 131 L HN 0.261 nan 8.230 nan 0.000 0.451 132 A N -1.868 120.935 122.820 -0.029 0.000 2.220 132 A HA 0.163 4.483 4.320 -0.001 0.000 0.211 132 A C 2.089 179.688 177.584 0.025 0.000 1.176 132 A CA 0.309 52.344 52.037 -0.004 0.000 0.834 132 A CB -0.235 18.737 19.000 -0.047 0.000 0.868 132 A HN 0.351 nan 8.150 nan 0.000 0.488 133 I N -1.437 119.148 120.570 0.025 0.000 3.265 133 I HA 0.018 4.187 4.170 -0.001 0.000 0.282 133 I C 2.209 178.437 176.117 0.184 0.000 1.207 133 I CA 0.483 61.843 61.300 0.098 0.000 1.449 133 I CB 0.287 38.302 38.000 0.025 0.000 1.121 133 I HN 0.297 nan 8.210 nan 0.000 0.442 134 E N 1.029 121.286 120.200 0.095 0.000 2.208 134 E HA -0.220 4.130 4.350 -0.001 0.000 0.193 134 E C 1.949 178.682 176.600 0.221 0.000 0.988 134 E CA 0.802 57.308 56.400 0.177 0.000 0.828 134 E CB 0.223 29.907 29.700 -0.027 0.000 0.763 134 E HN 0.181 nan 8.360 nan 0.000 0.478 135 R N -0.726 119.863 120.500 0.149 0.000 2.240 135 R HA -0.053 4.287 4.340 -0.001 0.000 0.203 135 R C 1.831 178.214 176.300 0.139 0.000 1.011 135 R CA 0.572 56.747 56.100 0.126 0.000 1.007 135 R CB -0.496 29.867 30.300 0.104 0.000 0.911 135 R HN 0.201 nan 8.270 nan 0.000 0.468 136 Y N -1.144 119.164 120.300 0.012 0.000 2.347 136 Y HA 0.080 4.629 4.550 -0.001 0.000 0.294 136 Y C 1.497 177.358 175.900 -0.065 0.000 1.117 136 Y CA 0.925 59.007 58.100 -0.030 0.000 1.184 136 Y CB 0.182 38.618 38.460 -0.041 0.000 1.047 136 Y HN -0.153 nan 8.280 nan 0.000 0.546 137 V N 0.132 119.975 119.914 -0.119 0.000 2.788 137 V HA -0.095 4.024 4.120 -0.001 0.000 0.251 137 V C 1.461 177.385 176.094 -0.284 0.000 1.068 137 V CA 1.379 63.461 62.300 -0.363 0.000 1.090 137 V CB 0.070 31.619 31.823 -0.456 0.000 0.710 137 V HN 0.398 nan 8.190 nan 0.000 0.467 138 V N -3.138 116.694 119.914 -0.138 0.000 3.039 138 V HA 0.411 4.531 4.120 -0.001 0.000 0.369 138 V C 0.755 176.811 176.094 -0.064 0.000 1.344 138 V CA 0.342 62.586 62.300 -0.094 0.000 1.270 138 V CB 0.481 32.277 31.823 -0.044 0.000 1.284 138 V HN 0.120 nan 8.190 nan 0.000 0.518 139 V N -1.352 118.504 119.914 -0.097 0.000 3.193 139 V HA 0.081 4.200 4.120 -0.001 0.000 0.237 139 V C 1.803 177.822 176.094 -0.124 0.000 1.447 139 V CA 1.487 63.738 62.300 -0.082 0.000 1.227 139 V CB 0.902 32.701 31.823 -0.040 0.000 1.040 139 V HN 0.595 nan 8.190 nan 0.000 0.458 140 C N -0.982 118.196 119.300 -0.204 0.000 2.820 140 C HA 0.350 4.810 4.460 -0.001 0.000 0.323 140 C C 0.533 175.411 174.990 -0.187 0.000 1.279 140 C CA -0.854 58.032 59.018 -0.219 0.000 1.790 140 C CB 0.006 27.547 27.740 -0.331 0.000 2.328 140 C HN 0.516 nan 8.230 nan 0.000 0.579 141 K N 0.668 120.950 120.400 -0.197 0.000 6.098 141 K HA -0.136 4.184 4.320 -0.001 0.000 0.538 141 K C -2.130 174.452 176.600 -0.029 0.000 1.338 141 K CA 0.290 56.535 56.287 -0.070 0.000 1.473 141 K CB -0.911 31.575 32.500 -0.024 0.000 1.815 141 K HN 0.327 nan 8.250 nan 0.000 0.359 142 P HA 0.037 nan 4.420 nan 0.000 0.224 142 P C 0.728 178.156 177.300 0.215 0.000 1.157 142 P CA 0.803 63.971 63.100 0.114 0.000 0.799 142 P CB 0.352 32.125 31.700 0.122 0.000 0.809 143 M N -2.517 117.268 119.600 0.307 0.000 2.828 143 M HA 0.318 4.798 4.480 -0.001 0.000 0.284 143 M C 1.129 177.361 176.300 -0.112 0.000 1.166 143 M CA -0.598 54.691 55.300 -0.018 0.000 0.770 143 M CB 1.433 33.847 32.600 -0.310 0.000 1.741 143 M HN -0.337 nan 8.290 nan 0.000 0.443 144 S N 0.553 116.113 115.700 -0.233 0.000 2.412 144 S HA 0.066 4.536 4.470 -0.001 0.000 0.199 144 S C 0.608 175.083 174.600 -0.208 0.000 1.099 144 S CA 0.717 58.807 58.200 -0.183 0.000 1.243 144 S CB -0.305 62.794 63.200 -0.168 0.000 0.996 144 S HN 0.703 nan 8.310 nan 0.000 0.402 145 N N 1.161 119.697 118.700 -0.273 0.000 2.602 145 N HA 0.191 4.931 4.740 -0.001 0.000 0.238 145 N C -1.672 173.659 175.510 -0.298 0.000 1.084 145 N CA 0.023 52.940 53.050 -0.222 0.000 0.952 145 N CB -0.255 38.126 38.487 -0.176 0.000 1.244 145 N HN 0.406 nan 8.380 nan 0.000 0.512 146 F N 2.177 122.001 119.950 -0.210 0.000 2.578 146 F HA 0.273 4.800 4.527 -0.001 0.000 0.314 146 F C 1.034 176.545 175.800 -0.481 0.000 1.225 146 F CA -0.792 57.009 58.000 -0.332 0.000 1.215 146 F CB 0.371 39.176 39.000 -0.325 0.000 1.448 146 F HN 0.124 nan 8.300 nan 0.000 0.548 147 R N 1.008 121.381 120.500 -0.213 0.000 2.349 147 R HA 0.336 4.675 4.340 -0.001 0.000 0.299 147 R C -0.191 175.874 176.300 -0.390 0.000 1.027 147 R CA -0.337 55.601 56.100 -0.270 0.000 0.958 147 R CB 0.827 31.033 30.300 -0.157 0.000 1.047 147 R HN 0.249 nan 8.270 nan 0.000 0.468 148 F N 0.738 120.602 119.950 -0.144 0.000 2.491 148 F HA 0.432 4.958 4.527 -0.001 0.000 0.223 148 F C 1.839 177.562 175.800 -0.128 0.000 1.222 148 F CA 1.018 58.919 58.000 -0.164 0.000 0.954 148 F CB -0.647 38.328 39.000 -0.043 0.000 1.085 148 F HN 0.771 nan 8.300 nan 0.000 0.641 149 G N -0.638 108.271 108.800 0.182 0.000 2.433 149 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.211 149 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.211 149 G C 0.723 175.594 174.900 -0.048 0.000 1.214 149 G CA 0.196 45.337 45.100 0.069 0.000 1.271 149 G HN 0.319 nan 8.290 nan 0.000 0.503 150 E N 0.390 120.559 120.200 -0.051 0.000 2.476 150 E HA 0.022 4.371 4.350 -0.001 0.000 0.193 150 E C 2.063 178.569 176.600 -0.156 0.000 0.966 150 E CA 0.259 56.548 56.400 -0.185 0.000 1.114 150 E CB 0.037 29.721 29.700 -0.027 0.000 1.151 150 E HN 0.473 nan 8.360 nan 0.000 0.487 151 N N 0.729 119.422 118.700 -0.012 0.000 2.573 151 N HA -0.139 4.600 4.740 -0.001 0.000 0.187 151 N C 1.023 176.506 175.510 -0.045 0.000 1.107 151 N CA 0.979 54.020 53.050 -0.016 0.000 0.918 151 N CB -0.122 38.374 38.487 0.016 0.000 0.966 151 N HN 0.218 nan 8.380 nan 0.000 0.448 152 H N -0.087 118.951 119.070 -0.054 0.000 2.604 152 H HA 0.407 4.963 4.556 -0.001 0.000 0.273 152 H C 1.950 177.186 175.328 -0.153 0.000 0.971 152 H CA 0.910 56.949 56.048 -0.015 0.000 1.249 152 H CB 0.419 30.284 29.762 0.172 0.000 1.449 152 H HN 0.394 nan 8.280 nan 0.000 0.512 153 A N 0.240 122.960 122.820 -0.167 0.000 2.123 153 A HA 0.060 4.379 4.320 -0.001 0.000 0.214 153 A C 1.834 179.224 177.584 -0.324 0.000 1.152 153 A CA 0.567 52.384 52.037 -0.367 0.000 0.728 153 A CB -0.421 18.163 19.000 -0.694 0.000 0.814 153 A HN 0.327 nan 8.150 nan 0.000 0.464 154 I N -0.664 119.754 120.570 -0.254 0.000 2.716 154 I HA -0.135 4.035 4.170 -0.001 0.000 0.259 154 I C 2.063 178.149 176.117 -0.052 0.000 1.172 154 I CA 0.530 61.770 61.300 -0.101 0.000 1.478 154 I CB -0.149 37.806 38.000 -0.074 0.000 1.104 154 I HN 0.206 nan 8.210 nan 0.000 0.439 155 M N 0.216 119.767 119.600 -0.083 0.000 2.394 155 M HA 0.008 4.488 4.480 -0.001 0.000 0.264 155 M C 2.144 178.431 176.300 -0.022 0.000 1.073 155 M CA 1.225 56.487 55.300 -0.062 0.000 1.111 155 M CB -1.240 31.288 32.600 -0.120 0.000 1.401 155 M HN 0.305 nan 8.290 nan 0.000 0.448 156 G N -0.920 107.858 108.800 -0.038 0.000 2.662 156 G HA2 0.153 4.113 3.960 -0.001 0.000 0.212 156 G HA3 0.153 4.113 3.960 -0.001 0.000 0.212 156 G C 1.579 176.595 174.900 0.194 0.000 1.141 156 G CA 0.070 45.182 45.100 0.020 0.000 0.797 156 G HN 0.295 nan 8.290 nan 0.000 0.531 157 V N 1.300 121.298 119.914 0.140 0.000 2.374 157 V HA 0.087 4.207 4.120 -0.001 0.000 0.241 157 V C 3.129 179.356 176.094 0.222 0.000 1.034 157 V CA 1.705 64.120 62.300 0.192 0.000 1.037 157 V CB -0.407 31.516 31.823 0.167 0.000 0.682 157 V HN 0.351 nan 8.190 nan 0.000 0.463 158 A N -0.453 122.434 122.820 0.112 0.000 2.172 158 A HA -0.168 4.151 4.320 -0.001 0.000 0.216 158 A C 1.993 179.659 177.584 0.136 0.000 1.154 158 A CA 1.529 53.588 52.037 0.036 0.000 0.701 158 A CB -0.686 18.290 19.000 -0.040 0.000 0.789 158 A HN 0.636 nan 8.150 nan 0.000 0.465 159 F N 1.443 121.415 119.950 0.037 0.000 2.293 159 F HA -0.084 4.443 4.527 -0.001 0.000 0.297 159 F C 2.372 178.191 175.800 0.030 0.000 1.089 159 F CA 1.973 59.972 58.000 -0.001 0.000 1.377 159 F CB -0.561 38.409 39.000 -0.049 0.000 1.051 159 F HN 0.239 nan 8.300 nan 0.000 0.511 160 T N -2.645 111.824 114.554 -0.142 0.000 2.867 160 T HA -0.208 4.142 4.350 -0.001 0.000 0.268 160 T C 1.603 176.242 174.700 -0.100 0.000 1.057 160 T CA 1.308 63.299 62.100 -0.182 0.000 1.136 160 T CB -1.030 67.901 68.868 0.104 0.000 0.874 160 T HN 0.474 nan 8.240 nan 0.000 0.466 161 W N 1.205 122.400 121.300 -0.175 0.000 2.409 161 W HA 0.190 4.850 4.660 -0.001 0.000 0.299 161 W C 2.600 179.019 176.519 -0.167 0.000 1.203 161 W CA -0.066 57.197 57.345 -0.136 0.000 1.298 161 W CB -1.018 28.388 29.460 -0.090 0.000 1.127 161 W HN 0.061 nan 8.180 nan 0.000 0.528 162 V N 0.445 120.374 119.914 0.025 0.000 2.594 162 V HA -0.296 3.823 4.120 -0.001 0.000 0.253 162 V C 2.036 178.010 176.094 -0.201 0.000 1.069 162 V CA 1.362 63.622 62.300 -0.066 0.000 1.082 162 V CB -0.556 31.238 31.823 -0.049 0.000 0.680 162 V HN 0.139 nan 8.190 nan 0.000 0.469 163 M N -1.073 118.248 119.600 -0.466 0.000 2.534 163 M HA 0.221 4.701 4.480 -0.001 0.000 0.263 163 M C 2.234 178.461 176.300 -0.122 0.000 1.152 163 M CA 1.342 56.259 55.300 -0.638 0.000 1.145 163 M CB -0.849 30.580 32.600 -1.951 0.000 1.333 163 M HN 0.348 nan 8.290 nan 0.000 0.477 164 A N 0.145 122.952 122.820 -0.021 0.000 1.930 164 A HA -0.016 4.303 4.320 -0.001 0.000 0.215 164 A C 2.011 179.570 177.584 -0.040 0.000 1.176 164 A CA 0.865 52.924 52.037 0.037 0.000 0.632 164 A CB -0.466 18.473 19.000 -0.102 0.000 0.819 164 A HN 0.326 nan 8.150 nan 0.000 0.445 165 L N -0.556 120.655 121.223 -0.021 0.000 2.291 165 L HA -0.062 4.278 4.340 -0.001 0.000 0.214 165 L C 2.752 179.681 176.870 0.099 0.000 1.120 165 L CA 1.620 56.487 54.840 0.045 0.000 0.799 165 L CB -1.359 40.748 42.059 0.080 0.000 0.925 165 L HN 0.462 nan 8.230 nan 0.000 0.446 166 A N -2.311 120.568 122.820 0.098 0.000 2.172 166 A HA -0.162 4.158 4.320 -0.001 0.000 0.216 166 A C 2.080 179.824 177.584 0.267 0.000 1.154 166 A CA 1.205 53.358 52.037 0.195 0.000 0.701 166 A CB -0.425 18.703 19.000 0.214 0.000 0.789 166 A HN 0.510 nan 8.150 nan 0.000 0.465 167 C N -3.143 116.218 119.300 0.102 0.000 3.865 167 C HA 0.628 5.088 4.460 -0.001 0.000 0.297 167 C C 1.980 177.023 174.990 0.089 0.000 1.758 167 C CA 0.049 59.088 59.018 0.034 0.000 1.778 167 C CB -0.281 27.070 27.740 -0.650 0.000 3.158 167 C HN 0.639 nan 8.230 nan 0.000 0.598 168 A N -0.468 122.399 122.820 0.079 0.000 2.070 168 A HA 0.592 4.911 4.320 -0.001 0.000 0.202 168 A C 2.010 179.797 177.584 0.338 0.000 1.277 168 A CA 1.151 53.213 52.037 0.043 0.000 0.872 168 A CB -0.438 18.356 19.000 -0.344 0.000 0.933 168 A HN 0.487 nan 8.150 nan 0.000 0.475 169 A N 0.609 123.660 122.820 0.385 0.000 1.903 169 A HA 0.207 4.526 4.320 -0.001 0.000 0.213 169 A C -0.068 177.640 177.584 0.207 0.000 1.185 169 A CA 1.222 53.519 52.037 0.432 0.000 0.628 169 A CB -1.323 17.857 19.000 0.300 0.000 0.830 169 A HN 0.357 nan 8.150 nan 0.000 0.446 170 P HA -0.149 nan 4.420 nan 0.000 0.216 170 P C -1.400 175.765 177.300 -0.225 0.000 1.150 170 P CA 1.893 65.053 63.100 0.101 0.000 0.843 170 P CB -0.742 31.185 31.700 0.378 0.000 0.787 171 P HA -0.132 nan 4.420 nan 0.000 0.216 171 P C 1.837 178.794 177.300 -0.571 0.000 1.153 171 P CA 1.066 63.646 63.100 -0.866 0.000 0.844 171 P CB -0.349 30.726 31.700 -1.042 0.000 0.787 172 L N 0.038 121.071 121.223 -0.317 0.000 1.978 172 L HA -0.124 4.216 4.340 -0.001 0.000 0.218 172 L C 0.555 177.403 176.870 -0.037 0.000 1.075 172 L CA 1.840 56.695 54.840 0.025 0.000 0.767 172 L CB -0.290 41.913 42.059 0.240 0.000 0.890 172 L HN -0.123 nan 8.230 nan 0.000 0.434 173 V N -4.170 115.718 119.914 -0.043 0.000 2.686 173 V HA 0.813 4.933 4.120 -0.001 0.000 0.306 173 V C 0.313 176.387 176.094 -0.033 0.000 1.065 173 V CA -0.286 61.993 62.300 -0.035 0.000 0.894 173 V CB 0.825 32.640 31.823 -0.014 0.000 1.004 173 V HN 0.448 nan 8.190 nan 0.000 0.424 174 G N 2.480 111.266 108.800 -0.023 0.000 2.604 174 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.205 174 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.205 174 G C 0.232 175.174 174.900 0.070 0.000 1.186 174 G CA 0.776 45.879 45.100 0.004 0.000 0.753 174 G HN 1.166 nan 8.290 nan 0.000 0.526 175 W N 1.461 122.630 121.300 -0.217 0.000 2.865 175 W HA 0.752 5.412 4.660 -0.000 0.000 0.300 175 W C 1.111 177.393 176.519 -0.394 0.000 1.096 175 W CA 1.114 58.316 57.345 -0.238 0.000 1.524 175 W CB 0.784 30.143 29.460 -0.169 0.000 0.991 175 W HN 0.569 nan 8.180 nan 0.000 0.571 176 S N -0.234 115.200 115.700 -0.443 0.000 3.888 176 S HA 0.706 5.176 4.470 -0.001 0.000 0.307 176 S C -1.209 173.178 174.600 -0.356 0.000 1.122 176 S CA -0.566 57.318 58.200 -0.528 0.000 1.197 176 S CB 0.554 63.122 63.200 -1.053 0.000 1.533 176 S HN 0.008 nan 8.310 nan 0.000 0.696 177 R N -0.032 120.230 120.500 -0.397 0.000 2.692 177 R HA 0.459 4.798 4.340 -0.001 0.000 0.269 177 R C -2.311 173.820 176.300 -0.282 0.000 1.030 177 R CA -0.631 55.317 56.100 -0.254 0.000 0.882 177 R CB 0.207 30.428 30.300 -0.132 0.000 1.250 177 R HN 0.545 nan 8.270 nan 0.000 0.465 178 Y N 1.417 121.700 120.300 -0.029 0.000 2.331 178 Y HA 0.634 5.183 4.550 -0.001 0.000 0.338 178 Y C 0.206 176.114 175.900 0.012 0.000 0.992 178 Y CA -1.003 57.101 58.100 0.007 0.000 1.121 178 Y CB 1.668 40.159 38.460 0.051 0.000 1.184 178 Y HN 0.604 nan 8.280 nan 0.000 0.469 179 I N 6.325 127.026 120.570 0.218 0.000 2.802 179 I HA 0.618 4.788 4.170 -0.001 0.000 0.298 179 I C -2.831 173.375 176.117 0.148 0.000 1.176 179 I CA -2.806 58.589 61.300 0.158 0.000 1.025 179 I CB 2.894 40.983 38.000 0.149 0.000 1.243 179 I HN 0.298 nan 8.210 nan 0.000 0.424 180 P HA 0.288 nan 4.420 nan 0.000 0.274 180 P C -1.464 175.970 177.300 0.224 0.000 1.237 180 P CA 0.029 63.206 63.100 0.128 0.000 0.793 180 P CB 0.929 32.672 31.700 0.072 0.000 0.977 181 E N -0.609 119.758 120.200 0.280 0.000 2.446 181 E HA 0.461 4.810 4.350 -0.001 0.000 0.276 181 E C 0.508 177.256 176.600 0.248 0.000 0.969 181 E CA -0.862 55.732 56.400 0.323 0.000 0.800 181 E CB 1.456 31.410 29.700 0.423 0.000 1.341 181 E HN 0.629 nan 8.360 nan 0.000 0.460 182 G N 1.405 110.349 108.800 0.239 0.000 2.690 182 G HA2 -0.406 3.553 3.960 -0.001 0.000 0.334 182 G HA3 -0.406 3.553 3.960 -0.001 0.000 0.334 182 G C 0.754 175.726 174.900 0.120 0.000 1.250 182 G CA 0.951 46.151 45.100 0.167 0.000 0.994 182 G HN 0.567 nan 8.290 nan 0.000 0.549 183 M N 1.158 120.821 119.600 0.105 0.000 2.691 183 M HA 0.057 4.537 4.480 -0.001 0.000 0.227 183 M C 0.804 177.194 176.300 0.150 0.000 1.120 183 M CA 1.253 56.584 55.300 0.051 0.000 1.034 183 M CB -0.306 32.255 32.600 -0.065 0.000 1.675 183 M HN 0.518 nan 8.290 nan 0.000 0.514 184 Q N -2.138 117.783 119.800 0.201 0.000 2.481 184 Q HA -0.249 4.091 4.340 -0.001 0.000 0.272 184 Q C 0.492 176.681 176.000 0.316 0.000 1.157 184 Q CA 0.850 56.812 55.803 0.264 0.000 0.935 184 Q CB -2.956 25.901 28.738 0.199 0.000 1.338 184 Q HN 0.641 nan 8.270 nan 0.000 0.494 185 C N -0.858 118.628 119.300 0.309 0.000 3.228 185 C HA 0.224 4.684 4.460 -0.001 0.000 0.290 185 C C 1.289 176.443 174.990 0.274 0.000 1.301 185 C CA 0.418 59.557 59.018 0.202 0.000 1.703 185 C CB 0.130 28.057 27.740 0.312 0.000 2.141 185 C HN 0.615 nan 8.230 nan 0.000 0.656 186 S N -1.072 114.856 115.700 0.380 0.000 2.664 186 S HA 0.795 5.265 4.470 -0.001 0.000 0.304 186 S C -0.648 174.240 174.600 0.479 0.000 1.099 186 S CA -0.468 57.926 58.200 0.322 0.000 1.003 186 S CB 1.410 64.522 63.200 -0.147 0.000 1.092 186 S HN 0.365 nan 8.310 nan 0.000 0.525 187 c N -0.635 118.185 118.600 0.367 0.000 3.256 187 c HA 1.069 5.638 4.570 -0.001 0.000 0.361 187 c C 1.022 175.250 174.090 0.230 0.000 1.665 187 c CA 0.686 57.146 56.329 0.218 0.000 1.445 187 c CB 1.279 43.795 42.510 0.011 0.000 2.144 187 c HN 1.467 nan 8.230 nan 0.000 0.448 188 G N -0.134 108.811 108.800 0.241 0.000 2.403 188 G HA2 0.211 4.171 3.960 -0.001 0.000 0.223 188 G HA3 0.211 4.171 3.960 -0.001 0.000 0.223 188 G C -1.667 173.442 174.900 0.349 0.000 1.287 188 G CA -0.327 44.967 45.100 0.323 0.000 0.982 188 G HN 0.649 nan 8.290 nan 0.000 0.471 189 I N 1.734 122.375 120.570 0.119 0.000 2.577 189 I HA 0.418 4.588 4.170 -0.001 0.000 0.300 189 I C -0.094 175.689 176.117 -0.557 0.000 0.990 189 I CA -0.235 60.958 61.300 -0.178 0.000 1.283 189 I CB 1.427 39.312 38.000 -0.190 0.000 1.411 189 I HN 0.719 nan 8.210 nan 0.000 0.515 190 D N 4.409 124.590 120.400 -0.364 0.000 2.414 190 D HA 0.005 4.644 4.640 -0.001 0.000 0.242 190 D C -0.472 175.487 176.300 -0.570 0.000 1.129 190 D CA 0.690 54.541 54.000 -0.248 0.000 0.885 190 D CB 0.509 41.296 40.800 -0.023 0.000 1.198 190 D HN 0.377 nan 8.370 nan 0.000 0.437 191 Y N 1.283 121.394 120.300 -0.314 0.000 2.448 191 Y HA 0.167 4.716 4.550 -0.001 0.000 0.257 191 Y C 0.394 176.128 175.900 -0.277 0.000 1.089 191 Y CA -0.415 57.475 58.100 -0.351 0.000 1.245 191 Y CB -0.061 38.041 38.460 -0.597 0.000 1.282 191 Y HN 0.411 nan 8.280 nan 0.000 0.529 192 Y N 0.201 120.582 120.300 0.136 0.000 2.464 192 Y HA 0.218 4.767 4.550 -0.001 0.000 0.288 192 Y C 1.228 177.151 175.900 0.038 0.000 1.133 192 Y CA -0.030 58.047 58.100 -0.038 0.000 1.223 192 Y CB -0.412 37.799 38.460 -0.416 0.000 1.187 192 Y HN -0.143 nan 8.280 nan 0.000 0.539 193 T N -0.488 114.247 114.554 0.302 0.000 2.867 193 T HA 0.304 4.654 4.350 -0.001 0.000 0.282 193 T C -1.868 172.952 174.700 0.200 0.000 1.000 193 T CA -2.266 59.987 62.100 0.256 0.000 1.042 193 T CB 2.263 71.292 68.868 0.269 0.000 0.973 193 T HN -0.125 nan 8.240 nan 0.000 0.465 194 P HA -0.117 nan 4.420 nan 0.000 0.215 194 P C 0.704 178.110 177.300 0.178 0.000 1.157 194 P CA 0.850 64.034 63.100 0.140 0.000 0.859 194 P CB -0.422 31.334 31.700 0.094 0.000 0.786 195 H N 1.123 120.234 119.070 0.068 0.000 2.133 195 H HA -0.133 4.423 4.556 -0.001 0.000 0.319 195 H C 0.039 175.393 175.328 0.043 0.000 0.911 195 H CA 0.330 56.408 56.048 0.050 0.000 1.058 195 H CB -0.831 28.961 29.762 0.050 0.000 1.594 195 H HN 0.337 nan 8.280 nan 0.000 0.331 196 E N 1.643 121.809 120.200 -0.058 0.000 2.461 196 E HA -0.107 4.243 4.350 -0.001 0.000 0.196 196 E C 1.625 178.177 176.600 -0.080 0.000 1.129 196 E CA 0.216 56.598 56.400 -0.029 0.000 0.902 196 E CB 0.217 29.916 29.700 -0.001 0.000 0.963 196 E HN 0.729 nan 8.360 nan 0.000 0.503 197 E N 0.535 120.607 120.200 -0.215 0.000 2.021 197 E HA -0.107 4.243 4.350 -0.001 0.000 0.189 197 E C 1.759 178.337 176.600 -0.036 0.000 0.980 197 E CA 1.030 57.324 56.400 -0.177 0.000 0.803 197 E CB 0.179 29.670 29.700 -0.348 0.000 0.766 197 E HN -0.002 nan 8.360 nan 0.000 0.449 198 T N -0.126 114.448 114.554 0.033 0.000 3.129 198 T HA 0.006 4.356 4.350 -0.001 0.000 0.251 198 T C 0.067 174.841 174.700 0.123 0.000 1.117 198 T CA 0.447 62.602 62.100 0.091 0.000 1.034 198 T CB -0.652 68.281 68.868 0.109 0.000 0.968 198 T HN 0.414 nan 8.240 nan 0.000 0.526 199 N N 1.049 119.817 118.700 0.113 0.000 2.610 199 N HA -0.183 4.557 4.740 -0.001 0.000 0.271 199 N C -0.023 175.547 175.510 0.100 0.000 1.146 199 N CA 0.201 53.342 53.050 0.152 0.000 0.711 199 N CB -0.671 37.965 38.487 0.248 0.000 0.883 199 N HN 0.413 nan 8.380 nan 0.000 0.548 200 N N 1.269 120.004 118.700 0.059 0.000 2.135 200 N HA -0.079 4.661 4.740 -0.001 0.000 0.186 200 N C 1.379 176.897 175.510 0.014 0.000 1.027 200 N CA 0.710 53.762 53.050 0.004 0.000 0.849 200 N CB -0.016 38.504 38.487 0.056 0.000 1.002 200 N HN 0.395 nan 8.380 nan 0.000 0.425 201 E N 0.648 120.903 120.200 0.092 0.000 2.149 201 E HA -0.277 4.073 4.350 -0.001 0.000 0.215 201 E C 1.983 178.628 176.600 0.074 0.000 1.055 201 E CA 1.970 58.447 56.400 0.128 0.000 0.870 201 E CB -0.427 29.358 29.700 0.141 0.000 0.764 201 E HN 0.530 nan 8.360 nan 0.000 0.463 202 S N -0.074 115.671 115.700 0.075 0.000 2.371 202 S HA -0.132 4.338 4.470 -0.001 0.000 0.224 202 S C 2.024 176.484 174.600 -0.235 0.000 1.029 202 S CA 0.984 59.240 58.200 0.093 0.000 0.978 202 S CB -0.715 62.723 63.200 0.397 0.000 0.833 202 S HN 0.293 nan 8.310 nan 0.000 0.466 203 F N 2.822 122.257 119.950 -0.859 0.000 2.171 203 F HA -0.028 4.499 4.527 -0.001 0.000 0.300 203 F C 2.188 177.668 175.800 -0.534 0.000 1.090 203 F CA 1.073 58.316 58.000 -1.261 0.000 1.293 203 F CB -0.471 37.699 39.000 -1.384 0.000 1.013 203 F HN 0.038 nan 8.300 nan 0.000 0.486 204 V N 1.116 120.837 119.914 -0.322 0.000 2.252 204 V HA -0.360 3.759 4.120 -0.001 0.000 0.249 204 V C 2.409 178.304 176.094 -0.332 0.000 1.056 204 V CA 2.412 64.479 62.300 -0.388 0.000 1.022 204 V CB -0.690 30.845 31.823 -0.480 0.000 0.641 204 V HN 0.372 nan 8.190 nan 0.000 0.445 205 I N -1.146 119.318 120.570 -0.176 0.000 2.163 205 I HA -0.282 3.887 4.170 -0.001 0.000 0.240 205 I C 2.474 178.583 176.117 -0.013 0.000 1.081 205 I CA 2.191 63.474 61.300 -0.029 0.000 1.353 205 I CB -0.588 37.443 38.000 0.051 0.000 1.054 205 I HN 0.360 nan 8.210 nan 0.000 0.407 206 Y N 0.910 121.103 120.300 -0.178 0.000 2.241 206 Y HA -0.333 4.217 4.550 -0.000 0.000 0.286 206 Y C 2.595 178.411 175.900 -0.141 0.000 1.166 206 Y CA 1.687 59.716 58.100 -0.119 0.000 1.203 206 Y CB -0.052 38.332 38.460 -0.128 0.000 0.977 206 Y HN 0.095 nan 8.280 nan 0.000 0.529 207 M N -1.107 118.292 119.600 -0.335 0.000 2.074 207 M HA -0.161 4.318 4.480 -0.001 0.000 0.258 207 M C 2.018 178.290 176.300 -0.046 0.000 1.083 207 M CA 1.615 56.697 55.300 -0.363 0.000 1.128 207 M CB -1.237 30.958 32.600 -0.676 0.000 1.301 207 M HN 0.364 nan 8.290 nan 0.000 0.417 208 F N 0.594 120.443 119.950 -0.168 0.000 2.065 208 F HA -0.208 4.318 4.527 -0.001 0.000 0.298 208 F C 2.462 178.270 175.800 0.013 0.000 1.112 208 F CA 1.512 59.464 58.000 -0.079 0.000 1.212 208 F CB -1.109 37.811 39.000 -0.134 0.000 0.975 208 F HN -0.024 nan 8.300 nan 0.000 0.476 209 V N -1.018 118.996 119.914 0.168 0.000 2.302 209 V HA -0.213 3.907 4.120 -0.001 0.000 0.243 209 V C 2.288 178.378 176.094 -0.007 0.000 1.036 209 V CA 1.439 63.776 62.300 0.061 0.000 1.020 209 V CB -0.899 30.936 31.823 0.020 0.000 0.657 209 V HN 0.107 nan 8.190 nan 0.000 0.453 210 V N -0.032 119.824 119.914 -0.097 0.000 2.913 210 V HA -0.139 3.981 4.120 -0.001 0.000 0.260 210 V C 1.638 177.468 176.094 -0.440 0.000 1.098 210 V CA 1.579 63.700 62.300 -0.298 0.000 1.121 210 V CB -0.947 30.554 31.823 -0.537 0.000 0.714 210 V HN 0.694 nan 8.190 nan 0.000 0.487 211 H N -3.494 115.565 119.070 -0.019 0.000 3.230 211 H HA 0.258 4.814 4.556 -0.001 0.000 0.259 211 H C 1.138 176.445 175.328 -0.035 0.000 1.195 211 H CA 0.137 56.153 56.048 -0.052 0.000 1.112 211 H CB 1.039 30.784 29.762 -0.030 0.000 1.638 211 H HN 0.495 nan 8.280 nan 0.000 0.624 212 F N 0.321 120.252 119.950 -0.032 0.000 2.102 212 F HA 0.192 4.719 4.527 -0.001 0.000 0.254 212 F C 1.568 177.317 175.800 -0.086 0.000 0.975 212 F CA 0.059 58.044 58.000 -0.025 0.000 1.176 212 F CB -0.174 38.924 39.000 0.165 0.000 1.358 212 F HN -0.140 nan 8.300 nan 0.000 0.728 213 I N 0.919 121.530 120.570 0.069 0.000 2.233 213 I HA -0.208 3.962 4.170 -0.001 0.000 0.243 213 I C 2.151 178.185 176.117 -0.137 0.000 1.093 213 I CA 1.526 62.786 61.300 -0.067 0.000 1.380 213 I CB -0.408 37.601 38.000 0.015 0.000 1.067 213 I HN 0.195 nan 8.210 nan 0.000 0.413 214 I N 0.774 121.282 120.570 -0.102 0.000 2.202 214 I HA -0.150 4.020 4.170 -0.001 0.000 0.242 214 I C -0.371 175.668 176.117 -0.130 0.000 1.091 214 I CA 1.459 62.702 61.300 -0.095 0.000 1.368 214 I CB -1.361 36.602 38.000 -0.061 0.000 1.058 214 I HN 0.135 nan 8.210 nan 0.000 0.410 215 P HA -0.161 nan 4.420 nan 0.000 0.218 215 P C 1.915 179.003 177.300 -0.353 0.000 1.148 215 P CA 1.394 64.314 63.100 -0.301 0.000 0.822 215 P CB 0.042 31.353 31.700 -0.648 0.000 0.784 216 L N -1.391 119.576 121.223 -0.427 0.000 2.027 216 L HA -0.127 4.213 4.340 -0.001 0.000 0.206 216 L C 2.383 178.979 176.870 -0.456 0.000 1.074 216 L CA 1.399 55.903 54.840 -0.561 0.000 0.745 216 L CB -0.641 41.041 42.059 -0.629 0.000 0.898 216 L HN -0.070 nan 8.230 nan 0.000 0.433 217 I N -0.667 119.782 120.570 -0.202 0.000 2.286 217 I HA -0.225 3.945 4.170 -0.001 0.000 0.248 217 I C 1.773 177.907 176.117 0.029 0.000 1.115 217 I CA 0.891 62.184 61.300 -0.011 0.000 1.392 217 I CB -0.025 37.977 38.000 0.003 0.000 1.065 217 I HN 0.024 nan 8.210 nan 0.000 0.418 218 V N 0.883 120.776 119.914 -0.035 0.000 3.602 218 V HA 0.017 4.137 4.120 -0.001 0.000 0.289 218 V C 1.574 177.668 176.094 0.000 0.000 1.265 218 V CA 0.856 63.175 62.300 0.032 0.000 1.202 218 V CB -0.472 31.350 31.823 -0.002 0.000 1.012 218 V HN 0.352 nan 8.190 nan 0.000 0.431 219 I N -1.698 118.805 120.570 -0.111 0.000 3.300 219 I HA 0.079 4.249 4.170 -0.001 0.000 0.279 219 I C 1.933 178.048 176.117 -0.004 0.000 1.172 219 I CA 0.656 61.857 61.300 -0.165 0.000 1.431 219 I CB 0.108 37.878 38.000 -0.384 0.000 1.240 219 I HN 0.211 nan 8.210 nan 0.000 0.453 220 F N 0.705 120.674 119.950 0.031 0.000 2.234 220 F HA -0.169 4.358 4.527 -0.001 0.000 0.299 220 F C 2.288 178.181 175.800 0.154 0.000 1.087 220 F CA 0.933 58.998 58.000 0.108 0.000 1.340 220 F CB -1.045 37.990 39.000 0.058 0.000 1.031 220 F HN 0.048 nan 8.300 nan 0.000 0.500 221 F N -0.146 119.900 119.950 0.160 0.000 2.171 221 F HA -0.226 4.301 4.527 -0.001 0.000 0.300 221 F C 2.135 177.926 175.800 -0.016 0.000 1.090 221 F CA 1.505 59.533 58.000 0.046 0.000 1.293 221 F CB -0.621 38.370 39.000 -0.016 0.000 1.013 221 F HN -0.106 nan 8.300 nan 0.000 0.486 222 C N -0.299 118.838 119.300 -0.272 0.000 2.539 222 C HA -0.002 4.457 4.460 -0.001 0.000 0.268 222 C C 2.239 177.161 174.990 -0.113 0.000 1.395 222 C CA 0.468 59.200 59.018 -0.477 0.000 1.757 222 C CB -1.876 25.608 27.740 -0.426 0.000 1.851 222 C HN 0.726 nan 8.230 nan 0.000 0.545 223 Y N 1.593 121.857 120.300 -0.061 0.000 2.301 223 Y HA 0.228 4.777 4.550 -0.001 0.000 0.295 223 Y C 2.352 178.273 175.900 0.035 0.000 1.126 223 Y CA 1.589 59.712 58.100 0.039 0.000 1.154 223 Y CB -0.883 37.672 38.460 0.158 0.000 1.075 223 Y HN 0.123 nan 8.280 nan 0.000 0.534 224 G N 0.087 108.828 108.800 -0.100 0.000 2.432 224 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.219 224 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.219 224 G C 1.426 176.222 174.900 -0.173 0.000 1.135 224 G CA 0.708 45.680 45.100 -0.214 0.000 0.767 224 G HN 0.439 nan 8.290 nan 0.000 0.550 225 Q N -0.443 119.276 119.800 -0.134 0.000 2.373 225 Q HA 0.199 4.538 4.340 -0.001 0.000 0.206 225 Q C 1.308 177.365 176.000 0.094 0.000 0.942 225 Q CA 0.144 55.932 55.803 -0.026 0.000 0.953 225 Q CB 0.157 28.816 28.738 -0.132 0.000 1.022 225 Q HN 0.416 nan 8.270 nan 0.000 0.502 226 L N -1.866 119.343 121.223 -0.024 0.000 2.717 226 L HA 0.045 4.385 4.340 -0.001 0.000 0.239 226 L C 1.725 178.558 176.870 -0.062 0.000 1.086 226 L CA 0.427 55.258 54.840 -0.015 0.000 0.897 226 L CB 0.647 42.706 42.059 -0.000 0.000 1.214 226 L HN -0.061 nan 8.230 nan 0.000 0.508 227 V N -0.566 119.271 119.914 -0.128 0.000 2.453 227 V HA -0.257 3.862 4.120 -0.001 0.000 0.247 227 V C 2.217 178.309 176.094 -0.004 0.000 1.048 227 V CA 1.857 64.101 62.300 -0.093 0.000 1.049 227 V CB -0.732 31.005 31.823 -0.144 0.000 0.672 227 V HN 0.464 nan 8.190 nan 0.000 0.457 228 F N 1.882 121.765 119.950 -0.111 0.000 2.186 228 F HA -0.141 4.385 4.527 -0.001 0.000 0.299 228 F C 2.062 177.826 175.800 -0.061 0.000 1.090 228 F CA 1.901 59.855 58.000 -0.075 0.000 1.307 228 F CB -0.420 38.537 39.000 -0.072 0.000 1.019 228 F HN 0.093 nan 8.300 nan 0.000 0.489 229 T N -0.163 114.271 114.554 -0.200 0.000 3.129 229 T HA 0.059 4.409 4.350 -0.001 0.000 0.251 229 T C 1.838 176.422 174.700 -0.193 0.000 1.117 229 T CA 0.731 62.661 62.100 -0.283 0.000 1.034 229 T CB 0.036 68.838 68.868 -0.110 0.000 0.968 229 T HN 0.137 nan 8.240 nan 0.000 0.526 230 V N 0.671 120.498 119.914 -0.145 0.000 2.685 230 V HA 0.080 4.200 4.120 -0.001 0.000 0.244 230 V C 2.319 178.345 176.094 -0.113 0.000 1.054 230 V CA 1.057 63.297 62.300 -0.101 0.000 1.076 230 V CB 0.043 31.831 31.823 -0.060 0.000 0.725 230 V HN 0.213 nan 8.190 nan 0.000 0.467 231 K N 1.008 121.326 120.400 -0.136 0.000 2.017 231 K HA -0.028 4.291 4.320 -0.001 0.000 0.207 231 K C 2.083 178.595 176.600 -0.147 0.000 1.035 231 K CA 1.755 57.974 56.287 -0.114 0.000 0.947 231 K CB -0.221 32.232 32.500 -0.079 0.000 0.749 231 K HN 0.316 nan 8.250 nan 0.000 0.443 232 E N -1.328 118.736 120.200 -0.226 0.000 2.276 232 E HA 0.143 4.492 4.350 -0.001 0.000 0.193 232 E C 1.452 177.901 176.600 -0.251 0.000 0.983 232 E CA 0.543 56.815 56.400 -0.213 0.000 0.861 232 E CB 0.227 29.816 29.700 -0.185 0.000 0.817 232 E HN 0.381 nan 8.360 nan 0.000 0.485 233 A N 0.580 123.179 122.820 -0.367 0.000 1.935 233 A HA 0.190 4.510 4.320 -0.001 0.000 0.214 233 A C 2.125 179.600 177.584 -0.182 0.000 1.178 233 A CA 1.029 52.887 52.037 -0.297 0.000 0.640 233 A CB -0.106 18.654 19.000 -0.401 0.000 0.825 233 A HN 0.262 nan 8.150 nan 0.000 0.447 234 A N -0.733 121.987 122.820 -0.167 0.000 2.251 234 A HA 0.533 4.852 4.320 -0.001 0.000 0.209 234 A C 1.915 179.449 177.584 -0.084 0.000 1.187 234 A CA 0.988 52.958 52.037 -0.112 0.000 0.823 234 A CB -0.438 18.502 19.000 -0.100 0.000 0.846 234 A HN 0.828 nan 8.150 nan 0.000 0.486 235 A N -0.964 121.804 122.820 -0.087 0.000 2.218 235 A HA 0.093 4.413 4.320 -0.001 0.000 0.209 235 A C 1.813 179.363 177.584 -0.056 0.000 1.168 235 A CA 0.731 52.730 52.037 -0.064 0.000 0.804 235 A CB -0.109 18.854 19.000 -0.061 0.000 0.834 235 A HN 0.564 nan 8.150 nan 0.000 0.482 236 Q N -1.240 118.522 119.800 -0.064 0.000 2.378 236 Q HA 0.001 4.340 4.340 -0.001 0.000 0.229 236 Q C 1.460 177.430 176.000 -0.049 0.000 0.882 236 Q CA 0.103 55.874 55.803 -0.053 0.000 0.936 236 Q CB 0.080 28.785 28.738 -0.055 0.000 1.092 236 Q HN 0.550 nan 8.270 nan 0.000 0.535 237 Q N 0.975 120.741 119.800 -0.057 0.000 2.167 237 Q HA -0.103 4.237 4.340 -0.001 0.000 0.202 237 Q C 0.073 176.048 176.000 -0.042 0.000 0.970 237 Q CA 0.750 56.522 55.803 -0.051 0.000 0.855 237 Q CB -0.033 28.669 28.738 -0.060 0.000 0.911 237 Q HN 0.380 nan 8.270 nan 0.000 0.438 238 Q N 0.775 120.551 119.800 -0.040 0.000 2.459 238 Q HA -0.177 4.162 4.340 -0.001 0.000 0.322 238 Q C -1.009 174.974 176.000 -0.029 0.000 1.427 238 Q CA 0.377 56.161 55.803 -0.032 0.000 0.861 238 Q CB -1.269 27.452 28.738 -0.028 0.000 1.137 238 Q HN 0.454 nan 8.270 nan 0.000 0.394 239 E N 0.103 120.285 120.200 -0.030 0.000 2.318 239 E HA 0.383 4.732 4.350 -0.001 0.000 0.265 239 E C 0.266 176.854 176.600 -0.019 0.000 1.069 239 E CA -0.096 56.289 56.400 -0.024 0.000 0.893 239 E CB 0.868 30.553 29.700 -0.026 0.000 1.076 239 E HN 0.372 nan 8.360 nan 0.000 0.414 240 S N 0.356 116.047 115.700 -0.014 0.000 2.614 240 S HA 0.290 4.760 4.470 -0.001 0.000 0.265 240 S C 0.766 175.361 174.600 -0.008 0.000 1.303 240 S CA -0.352 57.842 58.200 -0.010 0.000 1.000 240 S CB 1.479 64.675 63.200 -0.007 0.000 0.935 240 S HN 0.635 nan 8.310 nan 0.000 0.551 241 A N 0.868 123.684 122.820 -0.006 0.000 2.123 241 A HA 0.118 4.437 4.320 -0.001 0.000 0.214 241 A C 1.933 179.517 177.584 0.000 0.000 1.152 241 A CA 0.925 52.960 52.037 -0.004 0.000 0.728 241 A CB -1.140 17.857 19.000 -0.004 0.000 0.814 241 A HN 0.835 nan 8.150 nan 0.000 0.464 242 T N -0.484 114.070 114.554 0.001 0.000 2.942 242 T HA -0.061 4.289 4.350 -0.001 0.000 0.265 242 T C 1.898 176.602 174.700 0.007 0.000 1.062 242 T CA 1.713 63.816 62.100 0.004 0.000 1.139 242 T CB -0.259 68.611 68.868 0.004 0.000 0.883 242 T HN 0.479 nan 8.240 nan 0.000 0.468 243 T N 2.233 116.790 114.554 0.005 0.000 2.812 243 T HA -0.021 4.328 4.350 -0.001 0.000 0.264 243 T C 1.226 175.933 174.700 0.010 0.000 1.042 243 T CA 0.887 62.991 62.100 0.008 0.000 1.140 243 T CB -0.152 68.718 68.868 0.003 0.000 0.870 243 T HN 0.390 nan 8.240 nan 0.000 0.445 244 Q N 0.716 120.520 119.800 0.006 0.000 3.041 244 Q HA 0.289 4.629 4.340 -0.001 0.000 0.372 244 Q C 1.312 177.319 176.000 0.011 0.000 1.241 244 Q CA -0.130 55.678 55.803 0.009 0.000 1.010 244 Q CB 0.456 29.195 28.738 0.001 0.000 1.467 244 Q HN 0.283 nan 8.270 nan 0.000 0.462 245 K N -0.092 120.317 120.400 0.015 0.000 2.312 245 K HA 0.178 4.498 4.320 -0.001 0.000 0.206 245 K C 1.485 178.099 176.600 0.024 0.000 1.121 245 K CA 0.785 57.082 56.287 0.017 0.000 0.923 245 K CB 0.306 32.815 32.500 0.015 0.000 1.162 245 K HN 0.281 nan 8.250 nan 0.000 0.478 246 A N 1.204 124.040 122.820 0.027 0.000 1.984 246 A HA 0.013 4.333 4.320 -0.001 0.000 0.214 246 A C 1.538 179.148 177.584 0.042 0.000 1.173 246 A CA 0.698 52.757 52.037 0.036 0.000 0.673 246 A CB -0.077 18.945 19.000 0.037 0.000 0.830 246 A HN 0.243 nan 8.150 nan 0.000 0.453 247 E N -0.054 120.169 120.200 0.037 0.000 2.409 247 E HA -0.110 4.240 4.350 -0.001 0.000 0.198 247 E C 1.277 177.899 176.600 0.037 0.000 1.024 247 E CA 0.785 57.209 56.400 0.039 0.000 0.861 247 E CB -0.011 29.707 29.700 0.030 0.000 0.788 247 E HN 0.604 nan 8.360 nan 0.000 0.521 248 K N 0.192 120.612 120.400 0.033 0.000 2.358 248 K HA 0.003 4.323 4.320 -0.001 0.000 0.197 248 K C 1.628 178.252 176.600 0.039 0.000 1.025 248 K CA 0.095 56.401 56.287 0.031 0.000 1.104 248 K CB 0.591 33.104 32.500 0.022 0.000 0.855 248 K HN -0.127 nan 8.250 nan 0.000 0.531 249 E N -0.329 119.898 120.200 0.045 0.000 2.332 249 E HA 0.011 4.361 4.350 -0.001 0.000 0.202 249 E C 1.530 178.168 176.600 0.064 0.000 0.877 249 E CA 0.515 56.946 56.400 0.051 0.000 0.979 249 E CB 0.503 30.230 29.700 0.045 0.000 0.969 249 E HN 0.003 nan 8.360 nan 0.000 0.495 250 V N 1.422 121.378 119.914 0.069 0.000 2.427 250 V HA -0.188 3.932 4.120 -0.001 0.000 0.248 250 V C 2.340 178.485 176.094 0.084 0.000 1.051 250 V CA 2.134 64.484 62.300 0.085 0.000 1.048 250 V CB -0.776 31.100 31.823 0.088 0.000 0.666 250 V HN 0.247 nan 8.190 nan 0.000 0.456 251 T N 0.035 114.634 114.554 0.075 0.000 2.684 251 T HA -0.198 4.152 4.350 -0.001 0.000 0.267 251 T C 1.758 176.508 174.700 0.083 0.000 1.036 251 T CA 1.170 63.317 62.100 0.078 0.000 1.148 251 T CB -0.296 68.614 68.868 0.070 0.000 0.863 251 T HN 0.365 nan 8.240 nan 0.000 0.436 252 R N 0.637 121.183 120.500 0.077 0.000 2.343 252 R HA 0.227 4.567 4.340 -0.001 0.000 0.202 252 R C 1.814 178.161 176.300 0.078 0.000 1.023 252 R CA 0.266 56.412 56.100 0.077 0.000 1.084 252 R CB -0.262 30.077 30.300 0.065 0.000 0.956 252 R HN 0.483 nan 8.270 nan 0.000 0.478 253 M N -1.038 118.614 119.600 0.086 0.000 2.879 253 M HA 0.010 4.490 4.480 -0.001 0.000 0.241 253 M C 1.530 177.889 176.300 0.097 0.000 1.523 253 M CA 0.646 56.004 55.300 0.096 0.000 1.195 253 M CB 0.311 32.978 32.600 0.112 0.000 1.277 253 M HN -0.106 nan 8.290 nan 0.000 0.557 254 V N 2.092 122.061 119.914 0.092 0.000 2.469 254 V HA -0.225 3.894 4.120 -0.001 0.000 0.251 254 V C 2.050 178.177 176.094 0.055 0.000 1.064 254 V CA 1.266 63.610 62.300 0.073 0.000 1.066 254 V CB -0.485 31.377 31.823 0.064 0.000 0.667 254 V HN 0.484 nan 8.190 nan 0.000 0.461 255 I N -0.463 120.148 120.570 0.068 0.000 3.861 255 I HA 0.097 4.267 4.170 -0.001 0.000 0.329 255 I C 1.592 177.741 176.117 0.053 0.000 1.321 255 I CA 0.555 61.889 61.300 0.058 0.000 1.126 255 I CB -0.131 37.935 38.000 0.111 0.000 1.018 255 I HN 0.251 nan 8.210 nan 0.000 0.407 256 I N 0.087 120.696 120.570 0.065 0.000 3.035 256 I HA -0.012 4.158 4.170 -0.001 0.000 0.271 256 I C 2.252 178.411 176.117 0.071 0.000 1.190 256 I CA 0.874 62.211 61.300 0.061 0.000 1.472 256 I CB -0.400 37.640 38.000 0.066 0.000 1.116 256 I HN 0.171 nan 8.210 nan 0.000 0.443 257 M N 0.069 119.723 119.600 0.091 0.000 2.296 257 M HA -0.105 4.374 4.480 -0.001 0.000 0.265 257 M C 2.281 178.663 176.300 0.137 0.000 1.064 257 M CA 1.117 56.500 55.300 0.138 0.000 1.109 257 M CB -0.224 32.452 32.600 0.125 0.000 1.396 257 M HN -0.045 nan 8.290 nan 0.000 0.430 258 V N 0.438 120.379 119.914 0.045 0.000 2.427 258 V HA -0.251 3.868 4.120 -0.001 0.000 0.248 258 V C 2.118 178.260 176.094 0.080 0.000 1.051 258 V CA 1.659 63.957 62.300 -0.003 0.000 1.048 258 V CB -0.449 31.312 31.823 -0.104 0.000 0.666 258 V HN 0.417 nan 8.190 nan 0.000 0.456 259 I N 0.415 121.024 120.570 0.065 0.000 2.142 259 I HA -0.231 3.939 4.170 -0.001 0.000 0.240 259 I C 2.676 178.853 176.117 0.100 0.000 1.078 259 I CA 1.588 62.930 61.300 0.069 0.000 1.343 259 I CB -0.643 37.378 38.000 0.036 0.000 1.046 259 I HN 0.267 nan 8.210 nan 0.000 0.405 260 A N 0.257 123.117 122.820 0.067 0.000 1.940 260 A HA -0.270 4.049 4.320 -0.001 0.000 0.219 260 A C 2.193 179.943 177.584 0.276 0.000 1.176 260 A CA 1.460 53.473 52.037 -0.041 0.000 0.631 260 A CB -1.111 17.687 19.000 -0.335 0.000 0.814 260 A HN 0.463 nan 8.150 nan 0.000 0.446 261 F N -0.475 119.623 119.950 0.247 0.000 2.641 261 F HA 0.048 4.574 4.527 -0.001 0.000 0.298 261 F C 1.484 177.505 175.800 0.369 0.000 1.146 261 F CA 1.050 59.243 58.000 0.323 0.000 1.464 261 F CB 0.128 39.159 39.000 0.051 0.000 1.101 261 F HN 0.129 nan 8.300 nan 0.000 0.585 262 L N -1.643 119.806 121.223 0.378 0.000 2.749 262 L HA 0.101 4.441 4.340 -0.001 0.000 0.242 262 L C 2.006 179.024 176.870 0.246 0.000 1.103 262 L CA 0.029 55.059 54.840 0.317 0.000 0.906 262 L CB -0.018 42.169 42.059 0.214 0.000 1.228 262 L HN -0.016 nan 8.230 nan 0.000 0.517 263 I N 0.866 121.543 120.570 0.178 0.000 2.194 263 I HA -0.396 3.774 4.170 -0.001 0.000 0.246 263 I C 2.377 178.544 176.117 0.084 0.000 1.093 263 I CA 2.010 63.365 61.300 0.092 0.000 1.355 263 I CB -0.135 37.872 38.000 0.012 0.000 1.046 263 I HN 0.564 nan 8.210 nan 0.000 0.413 264 C N -3.775 115.568 119.300 0.070 0.000 3.188 264 C HA 0.175 4.634 4.460 -0.001 0.000 0.315 264 C C 2.110 177.032 174.990 -0.114 0.000 1.285 264 C CA -1.006 57.989 59.018 -0.039 0.000 1.729 264 C CB -1.451 26.243 27.740 -0.077 0.000 2.257 264 C HN 0.558 nan 8.230 nan 0.000 0.645 265 W N 0.769 122.136 121.300 0.112 0.000 2.678 265 W HA 0.241 4.901 4.660 -0.001 0.000 0.256 265 W C 2.212 178.861 176.519 0.217 0.000 1.280 265 W CA -0.049 57.375 57.345 0.131 0.000 1.345 265 W CB -0.157 29.314 29.460 0.019 0.000 1.118 265 W HN 0.193 nan 8.180 nan 0.000 0.629 266 L N 0.933 122.376 121.223 0.366 0.000 2.084 266 L HA 0.068 4.407 4.340 -0.001 0.000 0.202 266 L C -0.618 176.335 176.870 0.137 0.000 1.074 266 L CA 1.621 56.628 54.840 0.277 0.000 0.757 266 L CB -1.770 40.432 42.059 0.240 0.000 0.918 266 L HN -0.285 nan 8.230 nan 0.000 0.444 267 P HA -0.236 nan 4.420 nan 0.000 0.218 267 P C 0.894 178.183 177.300 -0.019 0.000 1.146 267 P CA 1.602 64.690 63.100 -0.021 0.000 0.820 267 P CB -0.078 31.581 31.700 -0.067 0.000 0.778 268 Y N -0.157 120.098 120.300 -0.076 0.000 2.186 268 Y HA 0.160 4.710 4.550 -0.001 0.000 0.286 268 Y C 2.496 178.372 175.900 -0.040 0.000 1.109 268 Y CA 1.489 59.538 58.100 -0.085 0.000 1.099 268 Y CB -0.908 37.494 38.460 -0.096 0.000 1.030 268 Y HN -0.162 nan 8.280 nan 0.000 0.495 269 A N 0.168 123.074 122.820 0.143 0.000 1.902 269 A HA -0.070 4.250 4.320 -0.001 0.000 0.217 269 A C 2.353 179.930 177.584 -0.012 0.000 1.181 269 A CA 1.722 53.750 52.037 -0.015 0.000 0.623 269 A CB -1.738 17.188 19.000 -0.125 0.000 0.818 269 A HN 0.641 nan 8.150 nan 0.000 0.443 270 G N -0.933 107.861 108.800 -0.010 0.000 2.448 270 G HA2 -0.051 3.909 3.960 -0.001 0.000 0.219 270 G HA3 -0.051 3.909 3.960 -0.001 0.000 0.219 270 G C 1.379 176.381 174.900 0.170 0.000 1.127 270 G CA 1.197 46.331 45.100 0.057 0.000 0.766 270 G HN 0.331 nan 8.290 nan 0.000 0.552 271 V N 0.938 120.857 119.914 0.007 0.000 2.788 271 V HA 0.084 4.204 4.120 -0.001 0.000 0.251 271 V C 3.106 179.138 176.094 -0.104 0.000 1.068 271 V CA 1.357 63.616 62.300 -0.069 0.000 1.090 271 V CB -0.054 31.570 31.823 -0.331 0.000 0.710 271 V HN 0.435 nan 8.190 nan 0.000 0.467 272 A N -0.065 122.601 122.820 -0.256 0.000 2.015 272 A HA -0.206 4.113 4.320 -0.001 0.000 0.219 272 A C 2.010 179.593 177.584 -0.001 0.000 1.163 272 A CA 1.740 53.463 52.037 -0.523 0.000 0.646 272 A CB -0.591 17.991 19.000 -0.697 0.000 0.806 272 A HN 0.600 nan 8.150 nan 0.000 0.448 273 F N -0.727 119.351 119.950 0.213 0.000 2.084 273 F HA -0.182 4.344 4.527 -0.001 0.000 0.296 273 F C 2.068 178.008 175.800 0.233 0.000 1.111 273 F CA 1.801 59.988 58.000 0.312 0.000 1.224 273 F CB -0.826 38.217 39.000 0.072 0.000 0.991 273 F HN 0.326 nan 8.300 nan 0.000 0.471 274 Y N 1.022 121.155 120.300 -0.278 0.000 2.081 274 Y HA -0.307 4.243 4.550 -0.001 0.000 0.280 274 Y C 2.188 178.032 175.900 -0.093 0.000 1.163 274 Y CA 2.544 60.500 58.100 -0.239 0.000 1.135 274 Y CB -0.521 37.981 38.460 0.070 0.000 0.970 274 Y HN 0.181 nan 8.280 nan 0.000 0.498 275 I N -0.900 119.753 120.570 0.138 0.000 2.179 275 I HA -0.314 3.856 4.170 -0.001 0.000 0.242 275 I C 2.202 178.186 176.117 -0.222 0.000 1.088 275 I CA 1.653 62.864 61.300 -0.148 0.000 1.357 275 I CB -0.644 37.225 38.000 -0.218 0.000 1.051 275 I HN 0.262 nan 8.210 nan 0.000 0.409 276 F N 1.902 121.702 119.950 -0.249 0.000 2.269 276 F HA -0.228 4.299 4.527 -0.001 0.000 0.301 276 F C 2.501 178.145 175.800 -0.259 0.000 1.082 276 F CA 1.871 59.769 58.000 -0.169 0.000 1.360 276 F CB -0.535 38.473 39.000 0.014 0.000 1.041 276 F HN 0.140 nan 8.300 nan 0.000 0.512 277 T N -3.984 110.198 114.554 -0.620 0.000 3.081 277 T HA 0.027 4.376 4.350 -0.001 0.000 0.255 277 T C 1.199 175.344 174.700 -0.925 0.000 1.113 277 T CA 1.234 62.810 62.100 -0.874 0.000 1.082 277 T CB -0.535 67.699 68.868 -1.058 0.000 0.939 277 T HN 0.464 nan 8.240 nan 0.000 0.506 278 H N 0.536 119.289 119.070 -0.529 0.000 2.855 278 H HA 0.338 4.894 4.556 -0.001 0.000 0.259 278 H C 1.416 176.536 175.328 -0.347 0.000 0.972 278 H CA -0.111 55.656 56.048 -0.469 0.000 1.213 278 H CB 0.185 29.583 29.762 -0.606 0.000 1.451 278 H HN 0.225 nan 8.280 nan 0.000 0.484 279 Q N -0.512 119.138 119.800 -0.251 0.000 2.038 279 Q HA -0.258 4.082 4.340 -0.001 0.000 0.181 279 Q C 1.091 177.124 176.000 0.054 0.000 0.667 279 Q CA 1.463 57.199 55.803 -0.113 0.000 1.534 279 Q CB -1.003 27.654 28.738 -0.135 0.000 1.913 279 Q HN 0.652 nan 8.270 nan 0.000 0.680 280 G N -0.999 107.831 108.800 0.050 0.000 4.908 280 G HA2 0.314 4.274 3.960 -0.001 0.000 0.267 280 G HA3 0.314 4.274 3.960 -0.001 0.000 0.267 280 G C -0.559 174.425 174.900 0.141 0.000 0.958 280 G CA 0.253 45.451 45.100 0.162 0.000 0.743 280 G HN 0.133 nan 8.290 nan 0.000 0.410 281 S N -0.262 115.484 115.700 0.077 0.000 2.632 281 S HA 0.309 4.779 4.470 -0.001 0.000 0.267 281 S C -0.118 174.653 174.600 0.284 0.000 1.276 281 S CA -0.266 57.945 58.200 0.018 0.000 0.998 281 S CB 1.373 64.409 63.200 -0.274 0.000 0.953 281 S HN 0.137 nan 8.310 nan 0.000 0.547 282 D N 2.050 122.539 120.400 0.149 0.000 3.057 282 D HA 0.210 4.850 4.640 -0.001 0.000 0.246 282 D C 0.163 176.533 176.300 0.117 0.000 1.238 282 D CA -0.208 53.868 54.000 0.125 0.000 0.949 282 D CB -0.534 40.277 40.800 0.018 0.000 1.086 282 D HN 0.458 nan 8.370 nan 0.000 0.487 283 F N -0.992 118.849 119.950 -0.182 0.000 2.647 283 F HA 0.516 5.043 4.527 -0.001 0.000 0.300 283 F C 1.115 176.830 175.800 -0.141 0.000 1.106 283 F CA -0.946 56.821 58.000 -0.387 0.000 1.313 283 F CB -0.767 37.741 39.000 -0.821 0.000 1.007 283 F HN 0.034 nan 8.300 nan 0.000 0.536 284 G N 2.374 111.037 108.800 -0.227 0.000 2.561 284 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.528 284 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.528 284 G C -1.516 173.316 174.900 -0.113 0.000 1.334 284 G CA 0.177 45.202 45.100 -0.125 0.000 0.911 284 G HN 0.295 nan 8.290 nan 0.000 0.538 285 P HA 0.095 nan 4.420 nan 0.000 0.220 285 P C 2.102 179.442 177.300 0.066 0.000 1.154 285 P CA 1.277 64.396 63.100 0.031 0.000 0.837 285 P CB 0.052 31.766 31.700 0.023 0.000 0.815 286 I N -1.586 119.023 120.570 0.066 0.000 2.423 286 I HA -0.220 3.950 4.170 -0.001 0.000 0.254 286 I C 2.373 178.559 176.117 0.114 0.000 1.151 286 I CA 1.145 62.481 61.300 0.061 0.000 1.421 286 I CB -0.973 37.051 38.000 0.040 0.000 1.079 286 I HN -0.214 nan 8.210 nan 0.000 0.431 287 F N 0.972 120.922 119.950 0.001 0.000 2.091 287 F HA -0.282 4.245 4.527 -0.001 0.000 0.299 287 F C 2.359 178.176 175.800 0.027 0.000 1.103 287 F CA 1.929 59.942 58.000 0.022 0.000 1.228 287 F CB -0.100 38.971 39.000 0.118 0.000 0.984 287 F HN 0.068 nan 8.300 nan 0.000 0.477 288 M N -0.874 118.817 119.600 0.152 0.000 2.414 288 M HA 0.072 4.552 4.480 -0.001 0.000 0.251 288 M C 1.690 178.033 176.300 0.071 0.000 1.116 288 M CA 0.882 56.225 55.300 0.072 0.000 1.056 288 M CB -0.737 31.991 32.600 0.213 0.000 1.388 288 M HN -0.001 nan 8.290 nan 0.000 0.487 289 T N 0.545 115.142 114.554 0.073 0.000 2.612 289 T HA -0.032 4.317 4.350 -0.001 0.000 0.259 289 T C 1.790 176.572 174.700 0.137 0.000 1.065 289 T CA 1.979 64.136 62.100 0.094 0.000 1.167 289 T CB -0.413 68.533 68.868 0.129 0.000 0.863 289 T HN 0.369 nan 8.240 nan 0.000 0.407 290 I N 2.333 122.966 120.570 0.106 0.000 2.194 290 I HA -0.143 4.027 4.170 -0.001 0.000 0.246 290 I C -0.437 175.755 176.117 0.125 0.000 1.093 290 I CA 1.202 62.574 61.300 0.120 0.000 1.355 290 I CB -1.458 36.518 38.000 -0.040 0.000 1.046 290 I HN 0.266 nan 8.210 nan 0.000 0.413 291 P HA -0.136 nan 4.420 nan 0.000 0.219 291 P C 1.469 178.841 177.300 0.121 0.000 1.150 291 P CA 1.876 65.017 63.100 0.068 0.000 0.814 291 P CB 0.031 31.750 31.700 0.032 0.000 0.787 292 A N -0.397 122.496 122.820 0.122 0.000 1.877 292 A HA -0.137 4.183 4.320 -0.001 0.000 0.216 292 A C 2.109 179.532 177.584 -0.269 0.000 1.186 292 A CA 1.391 53.330 52.037 -0.165 0.000 0.620 292 A CB -1.724 17.177 19.000 -0.164 0.000 0.822 292 A HN 0.129 nan 8.150 nan 0.000 0.443 293 F N -2.623 117.392 119.950 0.108 0.000 2.335 293 F HA 0.065 4.592 4.527 -0.001 0.000 0.296 293 F C 1.969 177.879 175.800 0.184 0.000 1.091 293 F CA 0.332 58.428 58.000 0.159 0.000 1.399 293 F CB -0.184 39.013 39.000 0.329 0.000 1.067 293 F HN 0.193 nan 8.300 nan 0.000 0.520 294 F N 0.543 120.601 119.950 0.179 0.000 2.186 294 F HA -0.158 4.368 4.527 -0.001 0.000 0.299 294 F C 2.472 178.178 175.800 -0.158 0.000 1.090 294 F CA 1.135 59.167 58.000 0.053 0.000 1.307 294 F CB -0.767 38.214 39.000 -0.031 0.000 1.019 294 F HN -0.091 nan 8.300 nan 0.000 0.489 295 A N -0.528 122.152 122.820 -0.234 0.000 2.024 295 A HA -0.219 4.100 4.320 -0.001 0.000 0.220 295 A C 2.083 179.319 177.584 -0.580 0.000 1.164 295 A CA 1.563 53.084 52.037 -0.861 0.000 0.643 295 A CB -0.607 17.623 19.000 -1.282 0.000 0.806 295 A HN 0.362 nan 8.150 nan 0.000 0.451 296 K N -0.274 120.013 120.400 -0.189 0.000 2.487 296 K HA -0.024 4.296 4.320 -0.001 0.000 0.192 296 K C 1.353 178.016 176.600 0.104 0.000 1.027 296 K CA 1.052 57.375 56.287 0.060 0.000 1.054 296 K CB -0.089 32.567 32.500 0.259 0.000 0.824 296 K HN 0.682 nan 8.250 nan 0.000 0.510 297 T N -1.670 112.871 114.554 -0.021 0.000 3.215 297 T HA -0.036 4.313 4.350 -0.001 0.000 0.254 297 T C 1.356 175.994 174.700 -0.103 0.000 1.149 297 T CA 0.444 62.524 62.100 -0.034 0.000 1.042 297 T CB -0.163 68.673 68.868 -0.053 0.000 0.966 297 T HN 0.038 nan 8.240 nan 0.000 0.534 298 S N -0.206 115.443 115.700 -0.086 0.000 2.754 298 S HA 0.538 5.007 4.470 -0.001 0.000 0.223 298 S C 1.578 176.074 174.600 -0.173 0.000 0.951 298 S CA -0.147 57.932 58.200 -0.202 0.000 0.954 298 S CB -0.202 63.167 63.200 0.282 0.000 0.780 298 S HN 0.637 nan 8.310 nan 0.000 0.509 299 A N 0.093 122.865 122.820 -0.079 0.000 2.192 299 A HA 0.513 4.832 4.320 -0.001 0.000 0.208 299 A C 1.796 179.372 177.584 -0.013 0.000 1.220 299 A CA 0.467 52.508 52.037 0.007 0.000 0.900 299 A CB -0.137 18.961 19.000 0.164 0.000 0.937 299 A HN 0.461 nan 8.150 nan 0.000 0.487 300 V N -0.429 119.451 119.914 -0.057 0.000 2.672 300 V HA -0.019 4.100 4.120 -0.001 0.000 0.242 300 V C 2.234 178.364 176.094 0.062 0.000 1.059 300 V CA 1.678 63.989 62.300 0.018 0.000 1.081 300 V CB -0.517 31.326 31.823 0.034 0.000 0.752 300 V HN 0.730 nan 8.190 nan 0.000 0.472 301 Y N 0.795 121.159 120.300 0.106 0.000 2.439 301 Y HA 0.027 4.577 4.550 -0.001 0.000 0.292 301 Y C 1.858 177.839 175.900 0.135 0.000 1.130 301 Y CA 1.267 59.433 58.100 0.109 0.000 1.254 301 Y CB -1.625 36.894 38.460 0.098 0.000 1.000 301 Y HN 0.333 nan 8.280 nan 0.000 0.554 302 N N 1.782 120.577 118.700 0.159 0.000 2.043 302 N HA -0.099 4.640 4.740 -0.001 0.000 0.193 302 N C -0.891 174.761 175.510 0.235 0.000 1.037 302 N CA 2.303 55.487 53.050 0.223 0.000 0.851 302 N CB -1.468 37.062 38.487 0.070 0.000 1.027 302 N HN 0.309 nan 8.380 nan 0.000 0.422 303 P HA -0.055 nan 4.420 nan 0.000 0.218 303 P C 1.132 178.593 177.300 0.269 0.000 1.149 303 P CA 0.703 63.970 63.100 0.279 0.000 0.817 303 P CB 0.128 31.962 31.700 0.224 0.000 0.785 304 V N -0.639 119.413 119.914 0.230 0.000 2.594 304 V HA -0.193 3.926 4.120 -0.001 0.000 0.253 304 V C 2.176 178.385 176.094 0.192 0.000 1.069 304 V CA 1.482 63.899 62.300 0.196 0.000 1.082 304 V CB -0.950 30.984 31.823 0.184 0.000 0.680 304 V HN 0.102 nan 8.190 nan 0.000 0.469 305 I N -1.477 119.233 120.570 0.232 0.000 2.400 305 I HA -0.137 4.033 4.170 -0.001 0.000 0.248 305 I C 2.393 178.654 176.117 0.239 0.000 1.109 305 I CA 1.230 62.655 61.300 0.208 0.000 1.425 305 I CB -0.447 37.679 38.000 0.210 0.000 1.094 305 I HN 0.301 nan 8.210 nan 0.000 0.425 306 Y N 2.022 122.401 120.300 0.131 0.000 2.274 306 Y HA -0.171 4.379 4.550 -0.001 0.000 0.290 306 Y C 2.161 178.198 175.900 0.229 0.000 1.145 306 Y CA 1.364 59.527 58.100 0.104 0.000 1.203 306 Y CB -0.262 38.205 38.460 0.012 0.000 0.984 306 Y HN 0.048 nan 8.280 nan 0.000 0.533 307 I N -1.257 119.412 120.570 0.165 0.000 2.235 307 I HA -0.257 3.913 4.170 -0.001 0.000 0.241 307 I C 2.308 178.467 176.117 0.071 0.000 1.085 307 I CA 0.816 62.211 61.300 0.157 0.000 1.378 307 I CB -0.326 37.768 38.000 0.157 0.000 1.076 307 I HN 0.138 nan 8.210 nan 0.000 0.415 308 M N -0.187 119.466 119.600 0.089 0.000 2.098 308 M HA -0.087 4.393 4.480 -0.001 0.000 0.262 308 M C 2.245 178.583 176.300 0.063 0.000 1.072 308 M CA 1.901 57.239 55.300 0.063 0.000 1.133 308 M CB -0.671 31.973 32.600 0.073 0.000 1.344 308 M HN 0.225 nan 8.290 nan 0.000 0.414 309 M N -0.921 118.733 119.600 0.090 0.000 2.561 309 M HA 0.018 4.498 4.480 -0.001 0.000 0.238 309 M C 0.447 176.804 176.300 0.094 0.000 1.131 309 M CA 0.217 55.569 55.300 0.086 0.000 1.046 309 M CB -0.232 32.426 32.600 0.096 0.000 1.532 309 M HN 0.208 nan 8.290 nan 0.000 0.497 310 N N 1.231 119.992 118.700 0.101 0.000 2.936 310 N HA 0.076 4.815 4.740 -0.001 0.000 0.243 310 N C 0.476 176.029 175.510 0.072 0.000 1.149 310 N CA -0.011 53.099 53.050 0.100 0.000 0.914 310 N CB 0.813 39.376 38.487 0.126 0.000 1.179 310 N HN -0.032 nan 8.380 nan 0.000 0.502 311 K N 1.015 121.442 120.400 0.046 0.000 2.209 311 K HA -0.123 4.196 4.320 -0.001 0.000 0.204 311 K C 1.943 178.545 176.600 0.003 0.000 1.048 311 K CA 1.049 57.340 56.287 0.007 0.000 0.940 311 K CB 0.038 32.542 32.500 0.007 0.000 0.729 311 K HN 0.460 nan 8.250 nan 0.000 0.451 312 Q N -0.490 119.338 119.800 0.046 0.000 2.242 312 Q HA -0.234 4.105 4.340 -0.001 0.000 0.211 312 Q C 1.489 177.531 176.000 0.071 0.000 0.992 312 Q CA 1.990 57.829 55.803 0.061 0.000 0.889 312 Q CB -0.103 28.690 28.738 0.092 0.000 0.913 312 Q HN 0.517 nan 8.270 nan 0.000 0.422 313 F N -1.166 118.707 119.950 -0.128 0.000 2.727 313 F HA 0.307 4.833 4.527 -0.001 0.000 0.302 313 F C 1.749 177.427 175.800 -0.203 0.000 1.107 313 F CA -0.310 57.576 58.000 -0.189 0.000 1.277 313 F CB -0.026 38.811 39.000 -0.271 0.000 1.079 313 F HN -0.184 nan 8.300 nan 0.000 0.594 314 R N 0.983 121.212 120.500 -0.453 0.000 2.357 314 R HA -0.050 4.289 4.340 -0.001 0.000 0.202 314 R C 0.454 176.527 176.300 -0.379 0.000 1.047 314 R CA 1.296 57.097 56.100 -0.498 0.000 1.034 314 R CB -0.525 29.639 30.300 -0.227 0.000 0.875 314 R HN 0.496 nan 8.270 nan 0.000 0.473 315 N N -1.413 117.089 118.700 -0.329 0.000 2.387 315 N HA -0.048 4.691 4.740 -0.001 0.000 0.176 315 N C 1.418 176.778 175.510 -0.249 0.000 1.022 315 N CA 0.554 53.472 53.050 -0.220 0.000 0.883 315 N CB -0.110 38.293 38.487 -0.140 0.000 1.019 315 N HN 0.055 nan 8.380 nan 0.000 0.435 316 C N 0.617 119.666 119.300 -0.417 0.000 2.419 316 C HA 0.058 4.518 4.460 -0.001 0.000 0.281 316 C C 2.552 177.397 174.990 -0.242 0.000 1.336 316 C CA 0.483 59.184 59.018 -0.528 0.000 1.770 316 C CB -0.934 26.245 27.740 -0.935 0.000 1.929 316 C HN 0.507 nan 8.230 nan 0.000 0.509 317 M N 0.543 119.933 119.600 -0.350 0.000 2.193 317 M HA -0.073 4.406 4.480 -0.001 0.000 0.265 317 M C 1.934 178.167 176.300 -0.112 0.000 1.071 317 M CA 1.633 56.792 55.300 -0.235 0.000 1.140 317 M CB -0.055 32.320 32.600 -0.374 0.000 1.369 317 M HN 0.227 nan 8.290 nan 0.000 0.423 318 V N 0.216 120.056 119.914 -0.123 0.000 2.913 318 V HA -0.178 3.941 4.120 -0.001 0.000 0.260 318 V C 1.987 178.070 176.094 -0.018 0.000 1.098 318 V CA 1.844 64.107 62.300 -0.062 0.000 1.121 318 V CB -1.447 30.336 31.823 -0.067 0.000 0.714 318 V HN 0.552 nan 8.190 nan 0.000 0.487 319 T N -0.232 114.324 114.554 0.004 0.000 2.951 319 T HA -0.133 4.217 4.350 -0.001 0.000 0.268 319 T C 1.918 176.650 174.700 0.053 0.000 1.073 319 T CA 1.752 63.883 62.100 0.053 0.000 1.134 319 T CB -0.290 68.664 68.868 0.143 0.000 0.884 319 T HN 0.606 nan 8.240 nan 0.000 0.479 320 T N 2.265 116.852 114.554 0.054 0.000 2.942 320 T HA 0.191 4.541 4.350 -0.001 0.000 0.265 320 T C 1.983 176.704 174.700 0.035 0.000 1.062 320 T CA 0.465 62.600 62.100 0.058 0.000 1.139 320 T CB -0.316 68.598 68.868 0.077 0.000 0.883 320 T HN 0.237 nan 8.240 nan 0.000 0.468 321 L N 0.072 121.308 121.223 0.021 0.000 2.056 321 L HA -0.068 4.272 4.340 -0.001 0.000 0.207 321 L C 2.763 179.642 176.870 0.014 0.000 1.078 321 L CA 0.878 55.727 54.840 0.015 0.000 0.749 321 L CB -0.475 41.586 42.059 0.005 0.000 0.901 321 L HN 0.379 nan 8.230 nan 0.000 0.433 322 C N -2.192 117.116 119.300 0.013 0.000 2.793 322 C HA 0.046 4.506 4.460 -0.001 0.000 0.285 322 C C 1.893 176.892 174.990 0.015 0.000 1.325 322 C CA 0.367 59.392 59.018 0.012 0.000 1.694 322 C CB 0.181 27.927 27.740 0.010 0.000 2.151 322 C HN 0.792 nan 8.230 nan 0.000 0.532 323 C N 0.494 119.805 119.300 0.019 0.000 4.601 323 C HA 0.087 4.547 4.460 -0.001 0.000 0.269 323 C C 0.628 175.627 174.990 0.015 0.000 1.241 323 C CA 0.758 59.788 59.018 0.021 0.000 1.867 323 C CB -2.215 25.540 27.740 0.025 0.000 1.404 323 C HN 1.206 nan 8.230 nan 0.000 0.721 324 G N 0.620 109.428 108.800 0.013 0.000 2.906 324 G HA2 0.294 4.253 3.960 -0.001 0.000 0.235 324 G HA3 0.294 4.253 3.960 -0.001 0.000 0.235 324 G C -1.053 173.853 174.900 0.009 0.000 3.666 324 G CA 0.299 45.405 45.100 0.010 0.000 0.647 324 G HN 0.613 nan 8.290 nan 0.000 0.417 325 K N -0.041 120.364 120.400 0.009 0.000 2.378 325 K HA 0.612 4.932 4.320 -0.001 0.000 0.244 325 K C -0.158 176.446 176.600 0.006 0.000 1.039 325 K CA -0.900 55.391 56.287 0.007 0.000 0.863 325 K CB 1.933 34.437 32.500 0.006 0.000 1.326 325 K HN 0.216 nan 8.250 nan 0.000 0.460 326 N N 0.000 118.703 118.700 0.005 0.000 1.763 326 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 326 N CA 0.000 53.053 53.050 0.005 0.000 0.885 326 N CB 0.000 38.489 38.487 0.004 0.000 1.341 326 N HN 0.000 nan 8.380 nan 0.000 0.667